AutoDock 4.2 Release 4.2.

6
(C) 1989-2012 The Scripps Research Institute
AutoDock comes with ABSOLUTELY NO WARRANTY.
AutoDock is free software, and you are welcome
to redistribute it under certain conditions;
for details type 'autodock4 -C'
main.cc $Revision: 1.213 $
Compiled on Jul 18 2014 at 15:34:58
This file was created at:
2:23 49" p.m., 04/08/2016
on host:
"DOCKINGWIN1"
Current Working Directory = "D:\AutoDock\interfata\rezultateautodock"
________________________________________________________________
SETTING UP DEFAULT PARAMETER LIBRARY
________________________________________________________________
Random number generator was seeded with values 487644, 1460150629.
Docking parameter file (DPF) used for this docking:
D:\AutoDock\inte
rfata\rezultateautodock\1T2P_KKR1.dpf
DPF> autodock_parameter_version 4.2
# used by autodock to validate paramet
er set
Autodock parameter version 4.2.
DPF> outlev 1

# diagnostic output level

Output Level = 1 ADT-COMPATIBLE OUTPUT DURING DOCKING.

DPF> intelec
# calculate internal electrostatics
Electrostatic energies will be calculated for all non-bonds between moving atoms
.
DPF> seed pid time
# seeds for random generator
Random number generator was seeded with values 487644, 1460150629.
DPF> ligand_types A C N OA SA
# atoms types in ligand
DPF> fld 1T2P.maps.fld

# grid_data_file

Opening Grid Map Dimensions file:

Grid Point Spacing =

1T2P.maps.fld
0.375 Angstroms

Even Number of User-specified Grid Points =

80 x-points
80 y-points
80 z-points

Coordinates of Central Grid Point of Maps =

(-34.954, -17.845, 2.677)
Macromolecule file used to create Grid Maps = 1T2P.pdbqt
Grid Parameter file used to create Grid Maps = D:\AutoDock\interfata\rezultatea
utodock\1T2P.gpf
Minimum coordinates in grid = (-49.954, -32.845, -12.323)
Maximum coordinates in grid = (-19.954, -2.845, 17.677)
DPF> map 1T2P.A.map

# atom-specific affinity map

DPF> map 1T2P.C.map

# atom-specific affinity map

DPF> map 1T2P.N.map

# atom-specific affinity map

DPF> map 1T2P.OA.map

# atom-specific affinity map

DPF> map 1T2P.SA.map

# atom-specific affinity map

DPF> elecmap 1T2P.e.map

# electrostatics map

DPF> desolvmap 1T2P.d.map

# desolvation map

DPF> move KKR1.pdbqt

# small molecule

1,4-interactions will be _ignored_ in the non-bonded internal energy calculation

.
Ligand PDBQT file = "KKR1.pdbqt"
INPUT LIGAND PDBQT FILE:
________________________
INPUT-LIGAND-PDBQT:
INPUT-LIGAND-PDBQT:
INPUT-LIGAND-PDBQT:
INPUT-LIGAND-PDBQT:
INPUT-LIGAND-PDBQT:
INPUT-LIGAND-PDBQT:
INPUT-LIGAND-PDBQT:
INPUT-LIGAND-PDBQT:
0.00
-0.266 OA
INPUT-LIGAND-PDBQT:
0.00
0.013 C
INPUT-LIGAND-PDBQT:
0.00
0.090 A
INPUT-LIGAND-PDBQT:
0.00
0.270 A
INPUT-LIGAND-PDBQT:
0.00
-0.257 N
INPUT-LIGAND-PDBQT:
0.00
0.294 A
INPUT-LIGAND-PDBQT:
0.00
-0.022 SA
INPUT-LIGAND-PDBQT:
0.00
-0.259 OA
INPUT-LIGAND-PDBQT:
INPUT-LIGAND-PDBQT:
INPUT-LIGAND-PDBQT:
0.00
0.019 A
INPUT-LIGAND-PDBQT:
0.00
0.017 A
INPUT-LIGAND-PDBQT:
0.00
0.002 A
INPUT-LIGAND-PDBQT:
0.00
0.060 A
INPUT-LIGAND-PDBQT:
0.00
0.000 A
INPUT-LIGAND-PDBQT:
0.00
0.002 A
INPUT-LIGAND-PDBQT:
0.00
0.017 A

REMARK 4 active torsions:

REMARK status: ('A' for Active;
REMARK
1 A
between atoms:
REMARK
2 A
between atoms:
REMARK
3 A
between atoms:
REMARK
4 A
between atoms:
ROOT
ATOM
1 O LIG d 1

'I' for Inactive)

C_9 and C_12
N_15 and C_19
C_19 and C_20
C_20 and C_21
1.612

2.995

0.000 0.00

ATOM

2 C

LIG d

-0.374

0.884

0.000 0.00

ATOM

3 C

LIG d

0.956

0.718

0.000 0.00

ATOM

4 C

LIG d

1.948

1.811

0.000 0.00

ATOM

5 N

LIG d

3.328

1.404

0.000 0.00

ATOM

6 C

LIG d

3.527 -0.011

0.000 0.00

ATOM

7 S

LIG d

1.904 -0.836

0.000 0.00

ATOM

8 O

LIG d

4.597 -0.613

0.000 0.00

ENDROOT
BRANCH 2 9
ATOM
9 C

LIG d

-1.394 -0.162

0.000 0.00

ATOM

10 C

LIG d

-2.834

0.091

0.000 0.00

ATOM

11 C

LIG d

-3.571

1.353

0.000 0.00

ATOM

12 C

LIG d

-3.467 -1.089

0.000 0.00

ATOM

13 C

LIG d

-4.917

1.287

0.000 0.00

ATOM

14 C

LIG d

-5.616 -0.016

0.000 0.00

ATOM

15 C

LIG d

-4.927 -1.174

0.000 0.00

INPUT-LIGAND-PDBQT: ATOM
16 N LIG d 1
-2.493 -2.104 0.000 0.00
0.00
-0.324 N
INPUT-LIGAND-PDBQT: ATOM
17 C LIG d 1
-2.742 -3.524 0.000 0.00
0.00
0.131 C
INPUT-LIGAND-PDBQT: ATOM
18 C LIG d 1
-1.207 -1.499 0.000 0.00
0.00
0.076 A
INPUT-LIGAND-PDBQT: ENDBRANCH 2 9
INPUT-LIGAND-PDBQT: BRANCH 5 19
INPUT-LIGAND-PDBQT: ATOM
19 C LIG d 1
4.376 2.411 0.000 0.00
0.00
0.117 C
INPUT-LIGAND-PDBQT: BRANCH 19 20
INPUT-LIGAND-PDBQT: ATOM
20 C LIG d 1
5.820 1.870 0.000 0.00
0.00
0.051 C
INPUT-LIGAND-PDBQT: BRANCH 20 21
INPUT-LIGAND-PDBQT: ATOM
21 C LIG d 1
6.862 2.954 0.000 0.00
0.00
-0.020 A
INPUT-LIGAND-PDBQT: ATOM
22 C LIG d 1
6.522 4.319 0.000 0.00
0.00
-0.004 A
INPUT-LIGAND-PDBQT: ATOM
23 C LIG d 1
7.526 5.301 0.000 0.00
0.00
-0.000 A
INPUT-LIGAND-PDBQT: ATOM
24 C LIG d 1
8.878 4.922 0.000 0.00
0.00
0.000 A
INPUT-LIGAND-PDBQT: ATOM
25 C LIG d 1
9.224 3.561 0.000 0.00
0.00
-0.000 A
INPUT-LIGAND-PDBQT: ATOM
26 C LIG d 1
8.217 2.581 0.000 0.00
0.00
-0.004 A
INPUT-LIGAND-PDBQT: ENDBRANCH 20 21
INPUT-LIGAND-PDBQT: ENDBRANCH 19 20
INPUT-LIGAND-PDBQT: ENDBRANCH 5 19
INPUT-LIGAND-PDBQT: TORSDOF 4
________________________________________________________________________________
Total charge on ligand
REMARK 4 active torsions:
REMARK status: ('A' for Active;
REMARK
1 A
between atoms:
REMARK
2 A
between atoms:
REMARK
3 A
between atoms:
REMARK
4 A
between atoms:

= +0.003 e
'I' for Inactive)
C_9 and C_12
N_15 and C_19
C_19 and C_20
C_20 and C_21

Number of Rotatable Bonds in Small Molecule =

Number of atoms in ligand: 26

4 torsions

Number of non-hydrogen atoms in ligand: 26

Number of vibrational degrees of freedom of ligand: 72
Number of torsional degrees of freedom = 4
Estimated loss of torsional free energy upon binding = +1.1932 kcal/mol
DPF> about 1.606 1.0552 0.0
Small molecule center of rotation =
DPF> tran0 random
Initial translation =

# small molecule center

(+1.606, +1.055, +0.000)
# initial coordinates/A or random
(-45.672, -10.903, -5.988) Angstroms

DPF> quaternion0 random

# initial orientation

Each run will begin with a new, random initial orientation.

Initial quaternion, (x,y,z,w) =
( -0.182, -0.828, -0.432, -0.308 ),
DPF> dihe0 random
# initial dihedrals (relative) or rand
om
DPF> torsdof 4

# torsional degrees of freedom

Number of torsional degrees of freedom = 4

Free energy coefficient for torsional degrees of freedom = 0.2983, the factory d
efault value.
Estimated loss of torsional free energy upon binding = +1.1932 kcal/mol
DPF> rmstol 2.0

# cluster_tolerance/A

Maximum RMS tolerance for conformational cluster analysis = 2.00 Angstroms

DPF> extnrg 1000.0
# external grid energy
External grid energy (beyond grid map walls) = 1000.00
DPF> e0max 0.0 10000
tries

# max initial energy; max number of re

Using user-specified maximum number of retries for simanneal initialization, 100

00 retries.
If the simanneal initial energy is greater than e0max, 0.000,
then a new, random initial state will be created.
DPF> ga_pop_size 150

# number of individuals in population

A population of 150 individuals will be used

DPF> ga_num_evals 2500000
# maximum number of energy evaluations
There will be at most 2500000 function evaluations used.
DPF> ga_num_generations 27000
# maximum number of generations
The GA will run for at most 27000 generations.
DPF> ga_elitism 1
# number of top individuals to survive
to next generation
The 1 best will be preserved each GA generation.
DPF> ga_mutation_rate 0.02
# rate of gene mutation
The mutation rate is 0.020000.
DPF> ga_crossover_rate 0.8

# rate of crossover

The crossover rate is 0.800000.

DPF> ga_window_size 10

The GA's selection window is 10 generations.

DPF> ga_cauchy_alpha 0.0
# Alpha parameter of Cauchy distributi
on
The alpha parameter (for the Cauchy distribution) is being set to 0.000000.
DPF> ga_cauchy_beta 1.0
# Beta parameter Cauchy distribution
The beta parameter (for the Cauchy distribution) is being set to 1.000000.
DPF> set_ga
# set the above parameters for GA or L

GA
DPF> sw_max_its 300
rch

# iterations of Solis & Wets local sea

Solis & Wets algorithms will perform at most 300 iterations.

DPF> sw_max_succ 4
# consecutive successes before changin
g rho
Solis & Wets algorithms expand rho every 4 in a row successes.
DPF> sw_max_fail 4
# consecutive failures before changing
rho
Solis & Wets algorithms contract rho every 4 in a row failures.
DPF> sw_rho 1.0
# size of local search space to sample
rho is set to 1.000000.
DPF> sw_lb_rho 0.01

# lower bound on rho

rho will never get smaller than 0.010000.

DPF> ls_search_freq 0.06
# probability of performing local sear
ch on individual
Local search will be performed with frequency 0.060000.
DPF> set_psw1
# set the above pseudo-Solis & Wets pa
rameters
Creating a new Local Search object using the pseudo-Solis-Wets algorithm (pSW1)
with the current settings.
DPF> unbound_model bound

# state of unbound ligand

DPF> ga_run 10

# do this many hybrid GA-LS runs

centering ligand on specified point: 1.606 1.055 0.000

Furthest true ligand atom from "about" center is 8.236 Angstroms (maxrad).
Number of requested GA dockings = 10 runs
Unbound model to be used is 'same as bound' [AutoDock 4.2 default].
BEGINNING GENETIC ALGORITHM DOCKING 1 of 10
Run: 1 Seed: 478915778 1348603972 [ Run 1 of 10 GA/GALS ]
Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy e
valuations.
Final-Value: -9.185
FINAL GENETIC ALGORITHM DOCKED STATE
_______________________________________________
Detailed state: trans -34.894 -19.072 8.110 quatxyzw -0.262423 -0.375995 0.5303
63 -0.713076 center 1.606 1.055 0.000 ntor 4 84.3012 -51.3400 110.7425 133.1841
State: -34.894 -19.072 8.110 -0.374 -0.536 0.756 -89.029
84.30 -51.34
110.74 133.18
DOCKED:
DOCKED:
DOCKED:
DOCKED:

MODEL
USER
USER
USER

1
Run = 1
DPF = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dpf

DOCKED: USER
Estimated Free Energy of Binding
= -7.14 kcal/mol [=(1)+(2
)+(3)-(4)]
DOCKED: USER
Estimated Inhibition Constant, Ki =
5.80 uM (micromolar) [
Temperature = 298.15 K]
DOCKED: USER
DOCKED: USER
(1) Final Intermolecular Energy
= -8.34 kcal/mol
DOCKED: USER
vdW + Hbond + desolv Energy
= -8.29 kcal/mol
DOCKED: USER
Electrostatic Energy
= -0.04 kcal/mol
DOCKED: USER
(2) Final Total Internal Energy
= -0.85 kcal/mol
DOCKED: USER
(3) Torsional Free Energy
= +1.19 kcal/mol
DOCKED: USER
(4) Unbound System's Energy [=(2)] = -0.85 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: USER
NEWDPF move KKR1.pdbqt
DOCKED: USER
NEWDPF about 1.606000 1.055200 0.000000
DOCKED: USER
NEWDPF tran0 -34.894298 -19.072112 8.110207
DOCKED: USER
NEWDPF quaternion0 -0.262423 -0.375995 0.530363 -0.713076
DOCKED: USER
NEWDPF axisangle0 -0.374308 -0.536303 0.756487 -89.028500
DOCKED: USER
NEWDPF quat0 -0.374308 -0.536303 0.756487 -89.028500
DOCKED: USER
NEWDPF dihe0 84.30 -51.34 110.74 133.18
DOCKED: USER keepresnum = 1
DOCKED: USER
DOCKED: REMARK 4 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK
1 A
between atoms: C_9 and C_12
DOCKED: REMARK
2 A
between atoms: N_15 and C_19
DOCKED: REMARK
3 A
between atoms: C_19 and C_20
DOCKED: REMARK
4 A
between atoms: C_20 and C_21
DOCKED: USER
x
y
z
vdW Elec
q
Type
DOCKED: USER
_______ _______ _______ _____ _____
__
____ ____
DOCKED: ROOT
DOCKED: ATOM
1 O LIG d 1
-35.978 -18.485 6.612 -0.40 -0.19
-0
.266 OA
DOCKED: ATOM
2 C LIG d 1
-35.105 -21.012 7.732 -0.37 +0.00
+0
.013 C
DOCKED: ATOM
3 C LIG d 1
-34.806 -19.793 8.203 -0.21 +0.01
+0
.090 A
DOCKED: ATOM
4 C LIG d 1
-35.264 -18.519 7.614 -0.10 +0.05
+0
.270 A
DOCKED: ATOM
5 N LIG d 1
-34.823 -17.325 8.285 -0.07 +0.07
-0
.257 N
DOCKED: ATOM
6 C LIG d 1
-34.001 -17.560 9.430 -0.05 -0.17
+0
.294 A
DOCKED: ATOM
7 S LIG d 1
-33.791 -19.355 9.649 -0.32 +0.01
-0
.022 SA
DOCKED: ATOM
8 O LIG d 1
-33.499 -16.720 10.171 -0.11 +0.23
-0
.259 OA
DOCKED: ENDROOT
DOCKED: BRANCH 2 9
DOCKED: ATOM
9 C LIG d 1
-34.678 -22.298 8.278 -0.38 +0.00
+0
.019 A
DOCKED: ATOM
10 C LIG d 1
-33.306 -22.611 8.674 -0.41 -0.00
+0
.017 A
DOCKED: ATOM
11 C LIG d 1
-32.100 -21.786 8.631 -0.43 -0.00
+0
.002 A
DOCKED: ATOM
12 C LIG d 1
-33.277 -23.870 9.127 -0.44 -0.01
+0
.060 A
DOCKED: ATOM
13 C LIG d 1
-30.952 -22.342 9.067 -0.41 +0.00
+0

.000 A
DOCKED: ATOM
14 C LIG d 1
-30.920 -23.732 9.568 -0.55 -0.00
+0
.002 A
DOCKED: ATOM
15 C LIG d 1
-32.038 -24.484 9.603 -0.45 -0.00
+0
.017 A
DOCKED: ATOM
16 N LIG d 1
-34.580 -24.392 9.042 -0.28 -0.02
-0
.324 N
DOCKED: ATOM
17 C LIG d 1
-34.994 -25.718 9.427 -0.36 +0.02
+0
.131 C
DOCKED: ATOM
18 C LIG d 1
-35.436 -23.391 8.508 -0.36 +0.01
+0
.076 A
DOCKED: ENDBRANCH 2 9
DOCKED: BRANCH 5 19
DOCKED: ATOM
19 C LIG d 1
-35.224 -16.024 7.776 -0.15 -0.04
+0
.117 C
DOCKED: BRANCH 19 20
DOCKED: ATOM
20 C LIG d 1
-34.600 -15.614 6.427 -0.25 -0.02
+0
.051 C
DOCKED: BRANCH 20 21
DOCKED: ATOM
21 C LIG d 1
-35.615 -15.167 5.412 -0.21 +0.00
-0
.020 A
DOCKED: ATOM
22 C LIG d 1
-36.103 -13.849 5.372 -0.28 +0.00
-0
.004 A
DOCKED: ATOM
23 C LIG d 1
-37.052 -13.471 4.408 -0.39 +0.00
+0
.000 A
DOCKED: ATOM
24 C LIG d 1
-37.518 -14.413 3.477 -0.44 +0.00
+0
.000 A
DOCKED: ATOM
25 C LIG d 1
-37.035 -15.731 3.512 -0.49 +0.00
+0
.000 A
DOCKED: ATOM
26 C LIG d 1
-36.086 -16.105 4.478 -0.36 -0.00
-0
.004 A
DOCKED: ENDBRANCH 20 21
DOCKED: ENDBRANCH 19 20
DOCKED: ENDBRANCH 5 19
DOCKED: TORSDOF 4
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
BEGINNING GENETIC ALGORITHM DOCKING 2 of 10
Run: 2 Seed: 306523376 1570661322 [ Run 2 of 10 GA/GALS ]
Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy e
valuations.
Final-Value: -9.729
FINAL GENETIC ALGORITHM DOCKED STATE
_______________________________________________
Detailed state: trans -34.136 -19.313 8.294 quatxyzw 0.444726 0.881407 -0.13847
9 0.078515 center 1.606 1.055 0.000 ntor 4 86.7700 -87.1455 -113.6057 29.5693
State: -34.136 -19.313 8.294 0.446 0.884 -0.139 170.994
86.77 -87.15
-113.61 29.57
DOCKED: MODEL
DOCKED: USER
DOCKED: USER

2
Run = 2
DPF = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dpf

DOCKED: USER
DOCKED: USER
Estimated Free Energy of Binding
= -7.68 kcal/mol [=(1)+(2
)+(3)-(4)]
DOCKED: USER
Estimated Inhibition Constant, Ki =
2.35 uM (micromolar) [
Temperature = 298.15 K]
DOCKED: USER
DOCKED: USER
(1) Final Intermolecular Energy
= -8.87 kcal/mol
DOCKED: USER
vdW + Hbond + desolv Energy
= -8.84 kcal/mol
DOCKED: USER
Electrostatic Energy
= -0.03 kcal/mol
DOCKED: USER
(2) Final Total Internal Energy
= -0.86 kcal/mol
DOCKED: USER
(3) Torsional Free Energy
= +1.19 kcal/mol
DOCKED: USER
(4) Unbound System's Energy [=(2)] = -0.86 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: USER
NEWDPF move KKR1.pdbqt
DOCKED: USER
NEWDPF about 1.606000 1.055200 0.000000
DOCKED: USER
NEWDPF tran0 -34.135734 -19.313445 8.294026
DOCKED: USER
NEWDPF quaternion0 0.444726 0.881407 -0.138479 0.078515
DOCKED: USER
NEWDPF axisangle0 0.446103 0.884136 -0.138908 170.993600
DOCKED: USER
NEWDPF quat0 0.446103 0.884136 -0.138908 170.993600
DOCKED: USER
NEWDPF dihe0 86.77 -87.15 -113.61 29.57
DOCKED: USER keepresnum = 1
DOCKED: USER
DOCKED: REMARK 4 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK
1 A
between atoms: C_9 and C_12
DOCKED: REMARK
2 A
between atoms: N_15 and C_19
DOCKED: REMARK
3 A
between atoms: C_19 and C_20
DOCKED: REMARK
4 A
between atoms: C_20 and C_21
DOCKED: USER
x
y
z
vdW Elec
q
Type
DOCKED: USER
_______ _______ _______ _____ _____
__
____ ____
DOCKED: ROOT
DOCKED: ATOM
1 O LIG d 1
-32.661 -18.211 7.685 -0.70 +0.15
-0
.266 OA
DOCKED: ATOM
2 C LIG d 1
-33.094 -21.006 8.318 -0.42 -0.00
+0
.013 C
DOCKED: ATOM
3 C LIG d 1
-34.008 -20.028 8.390 -0.23 -0.01
+0
.090 A
DOCKED: ATOM
4 C LIG d 1
-33.762 -18.610 8.062 -0.11 -0.08
+0
.270 A
DOCKED: ATOM
5 N LIG d 1
-34.889 -17.729 8.211 -0.08 +0.05
-0
.257 N
DOCKED: ATOM
6 C LIG d 1
-36.086 -18.369 8.658 -0.03 +0.07
+0
.294 A
DOCKED: ATOM
7 S LIG d 1
-35.754 -20.144 8.892 -0.33 -0.01
-0
.022 SA
DOCKED: ATOM
8 O LIG d 1
-37.178 -17.848 8.863 -0.09 -0.11
-0
.259 OA
DOCKED: ENDROOT
DOCKED: BRANCH 2 9
DOCKED: ATOM
9 C LIG d 1
-33.287 -22.420 8.630 -0.39 -0.00
+0
.019 A
DOCKED: ATOM
10 C LIG d 1
-32.236 -23.304 9.131 -0.46 -0.01
+0
.017 A
DOCKED: ATOM
11 C LIG d 1
-30.831 -23.029 9.426 -0.56 -0.00
+0
.002 A
DOCKED: ATOM
12 C LIG d 1
-32.763 -24.523 9.307 -0.45 -0.01
+0
.060 A

DOCKED: ATOM
13 C LIG d 1
-30.081 -24.050 9.883 -0.47 +0.00
+0
.000 A
DOCKED: ATOM
14 C LIG d 1
-30.662 -25.396 10.078 -0.43 -0.00
+0
.002 A
DOCKED: ATOM
15 C LIG d 1
-31.958 -25.639 9.803 -0.42 -0.00
+0
.017 A
DOCKED: ATOM
16 N LIG d 1
-34.119 -24.467 8.940 -0.26 -0.00
-0
.324 N
DOCKED: ATOM
17 C LIG d 1
-35.058 -25.560 8.977 -0.52 +0.02
+0
.131 C
DOCKED: ATOM
18 C LIG d 1
-34.422 -23.143 8.521 -0.38 -0.00
+0
.076 A
DOCKED: ENDBRANCH 2 9
DOCKED: BRANCH 5 19
DOCKED: ATOM
19 C LIG d 1
-34.742 -16.314 7.911 -0.16 -0.05
+0
.117 C
DOCKED: BRANCH 19 20
DOCKED: ATOM
20 C LIG d 1
-34.474 -15.971 6.431 -0.24 -0.02
+0
.051 C
DOCKED: BRANCH 20 21
DOCKED: ATOM
21 C LIG d 1
-35.725 -15.679 5.651 -0.26 +0.00
-0
.020 A
DOCKED: ATOM
22 C LIG d 1
-36.293 -14.392 5.602 -0.26 +0.00
-0
.004 A
DOCKED: ATOM
23 C LIG d 1
-37.463 -14.161 4.861 -0.33 +0.00
+0
.000 A
DOCKED: ATOM
24 C LIG d 1
-38.074 -15.216 4.165 -0.45 +0.00
+0
.000 A
DOCKED: ATOM
25 C LIG d 1
-37.512 -16.503 4.210 -0.44 +0.00
+0
.000 A
DOCKED: ATOM
26 C LIG d 1
-36.341 -16.731 4.952 -0.36 -0.00
-0
.004 A
DOCKED: ENDBRANCH 20 21
DOCKED: ENDBRANCH 19 20
DOCKED: ENDBRANCH 5 19
DOCKED: TORSDOF 4
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
BEGINNING GENETIC ALGORITHM DOCKING 3 of 10
Run: 3 Seed: 453501824 1147503336 [ Run 3 of 10 GA/GALS ]
Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy e
valuations.
Final-Value: -9.958
FINAL GENETIC ALGORITHM DOCKED STATE
_______________________________________________
Detailed state: trans -34.564 -18.873 7.994 quatxyzw 0.211828 0.422818 -0.66420
2 0.578955 center 1.606 1.055 0.000 ntor 4 134.7984 -61.4143 84.9507 -53.7672
State: -34.564 -18.873 7.994 0.260 0.519 -0.815 109.246
134.80 -61.41
84.95 -53.77
DOCKED: MODEL
DOCKED: USER

3
Run = 3

DOCKED: USER
DPF = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dpf
DOCKED: USER
DOCKED: USER
Estimated Free Energy of Binding
= -7.94 kcal/mol [=(1)+(2
)+(3)-(4)]
DOCKED: USER
Estimated Inhibition Constant, Ki =
1.52 uM (micromolar) [
Temperature = 298.15 K]
DOCKED: USER
DOCKED: USER
(1) Final Intermolecular Energy
= -9.13 kcal/mol
DOCKED: USER
vdW + Hbond + desolv Energy
= -9.07 kcal/mol
DOCKED: USER
Electrostatic Energy
= -0.06 kcal/mol
DOCKED: USER
(2) Final Total Internal Energy
= -0.83 kcal/mol
DOCKED: USER
(3) Torsional Free Energy
= +1.19 kcal/mol
DOCKED: USER
(4) Unbound System's Energy [=(2)] = -0.83 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: USER
NEWDPF move KKR1.pdbqt
DOCKED: USER
NEWDPF about 1.606000 1.055200 0.000000
DOCKED: USER
NEWDPF tran0 -34.564121 -18.873407 7.993642
DOCKED: USER
NEWDPF quaternion0 0.211828 0.422818 -0.664202 0.578955
DOCKED: USER
NEWDPF axisangle0 0.259797 0.518567 -0.814613 109.245800
DOCKED: USER
NEWDPF quat0 0.259797 0.518567 -0.814613 109.245800
DOCKED: USER
NEWDPF dihe0 134.80 -61.41 84.95 -53.77
DOCKED: USER keepresnum = 1
DOCKED: USER
DOCKED: REMARK 4 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK
1 A
between atoms: C_9 and C_12
DOCKED: REMARK
2 A
between atoms: N_15 and C_19
DOCKED: REMARK
3 A
between atoms: C_19 and C_20
DOCKED: REMARK
4 A
between atoms: C_20 and C_21
DOCKED: USER
x
y
z
vdW Elec
q
Type
DOCKED: USER
_______ _______ _______ _____ _____
__
____ ____
DOCKED: ROOT
DOCKED: ATOM
1 O LIG d 1
-35.710 -18.814 6.430 -0.50 -0.17
-0
.266 OA
DOCKED: ATOM
2 C LIG d 1
-33.988 -20.756 7.720 -0.39 -0.00
+0
.013 C
DOCKED: ATOM
3 C LIG d 1
-34.209 -19.499 8.130 -0.21 -0.01
+0
.090 A
DOCKED: ATOM
4 C LIG d 1
-35.092 -18.528 7.455 -0.10 +0.04
+0
.270 A
DOCKED: ATOM
5 N LIG d 1
-35.183 -17.231 8.071 -0.08 +0.04
-0
.257 N
DOCKED: ATOM
6 C LIG d 1
-34.396 -17.082 9.254 -0.04 -0.16
+0
.294 A
DOCKED: ATOM
7 S LIG d 1
-33.520 -18.644 9.582 -0.33 +0.01
-0
.022 SA
DOCKED: ATOM
8 O LIG d 1
-34.297 -16.084 9.963 -0.09 +0.18
-0
.259 OA
DOCKED: ENDROOT
DOCKED: BRANCH 2 9
DOCKED: ATOM
9 C LIG d 1
-33.126 -21.752 8.351 -0.37 -0.00
+0
.019 A
DOCKED: ATOM
10 C LIG d 1
-33.563 -23.093 8.738 -0.43 -0.00
+0
.017 A
DOCKED: ATOM
11 C LIG d 1
-34.868 -23.736 8.604 -0.47 +0.00
+0
.002 A
DOCKED: ATOM
12 C LIG d 1
-32.521 -23.732 9.285 -0.43 -0.02
+0

.060 A
DOCKED: ATOM
13 C LIG d 1
-34.987 -25.001 9.054 -0.59 +0.00
+0
.000 A
DOCKED: ATOM
14 C LIG d 1
-33.836 -25.706 9.658 -0.48 +0.00
+0
.002 A
DOCKED: ATOM
15 C LIG d 1
-32.636 -25.104 9.776 -0.43 -0.00
+0
.017 A
DOCKED: ATOM
16 N LIG d 1
-31.419 -22.857 9.270 -0.29 +0.16
-0
.324 N
DOCKED: ATOM
17 C LIG d 1
-30.096 -23.144 9.765 -0.52 -0.08
+0
.131 C
DOCKED: ATOM
18 C LIG d 1
-31.824 -21.627 8.682 -0.39 -0.03
+0
.076 A
DOCKED: ENDBRANCH 2 9
DOCKED: BRANCH 5 19
DOCKED: ATOM
19 C LIG d 1
-36.028 -16.209 7.476 -0.15 -0.00
+0
.117 C
DOCKED: BRANCH 19 20
DOCKED: ATOM
20 C LIG d 1
-35.316 -15.224 6.527 -0.26 -0.01
+0
.051 C
DOCKED: BRANCH 20 21
DOCKED: ATOM
21 C LIG d 1
-35.845 -15.266 5.120 -0.25 +0.00
-0
.020 A
DOCKED: ATOM
22 C LIG d 1
-36.124 -14.097 4.390 -0.36 +0.00
-0
.004 A
DOCKED: ATOM
23 C LIG d 1
-36.617 -14.180 3.077 -0.52 +0.00
+0
.000 A
DOCKED: ATOM
24 C LIG d 1
-36.832 -15.435 2.487 -0.52 +0.00
+0
.000 A
DOCKED: ATOM
25 C LIG d 1
-36.555 -16.606 3.210 -0.51 +0.00
+0
.000 A
DOCKED: ATOM
26 C LIG d 1
-36.062 -16.520 4.523 -0.36 -0.00
-0
.004 A
DOCKED: ENDBRANCH 20 21
DOCKED: ENDBRANCH 19 20
DOCKED: ENDBRANCH 5 19
DOCKED: TORSDOF 4
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
BEGINNING GENETIC ALGORITHM DOCKING 4 of 10
Run: 4 Seed: 604275494 1398774207 [ Run 4 of 10 GA/GALS ]
Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy e
valuations.
Final-Value: -9.879
FINAL GENETIC ALGORITHM DOCKED STATE
_______________________________________________
Detailed state: trans -37.452 -13.423 3.654 quatxyzw -0.151173 0.190019 -0.8062
77 -0.539404 center 1.606 1.055 0.000 ntor 4 91.2148 179.5377 -86.3018 -120.7606
State: -37.452 -13.423 3.654 -0.180 0.226 -0.958 -114.714
91.21 179.54
-86.30 -120.76
DOCKED: MODEL

DOCKED: USER
Run = 4
DOCKED: USER
DPF = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dpf
DOCKED: USER
DOCKED: USER
Estimated Free Energy of Binding
= -7.10 kcal/mol [=(1)+(2
)+(3)-(4)]
DOCKED: USER
Estimated Inhibition Constant, Ki =
6.23 uM (micromolar) [
Temperature = 298.15 K]
DOCKED: USER
DOCKED: USER
(1) Final Intermolecular Energy
= -8.30 kcal/mol
DOCKED: USER
vdW + Hbond + desolv Energy
= -8.21 kcal/mol
DOCKED: USER
Electrostatic Energy
= -0.08 kcal/mol
DOCKED: USER
(2) Final Total Internal Energy
= -1.58 kcal/mol
DOCKED: USER
(3) Torsional Free Energy
= +1.19 kcal/mol
DOCKED: USER
(4) Unbound System's Energy [=(2)] = -1.58 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: USER
NEWDPF move KKR1.pdbqt
DOCKED: USER
NEWDPF about 1.606000 1.055200 0.000000
DOCKED: USER
NEWDPF tran0 -37.451733 -13.422786 3.653961
DOCKED: USER
NEWDPF quaternion0 -0.151173 0.190019 -0.806277 -0.539404
DOCKED: USER
NEWDPF axisangle0 -0.179530 0.225663 -0.957520 -114.713816
DOCKED: USER
NEWDPF quat0 -0.179530 0.225663 -0.957520 -114.713816
DOCKED: USER
NEWDPF dihe0 91.21 179.54 -86.30 -120.76
DOCKED: USER keepresnum = 1
DOCKED: USER
DOCKED: REMARK 4 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK
1 A
between atoms: C_9 and C_12
DOCKED: REMARK
2 A
between atoms: N_15 and C_19
DOCKED: REMARK
3 A
between atoms: C_19 and C_20
DOCKED: REMARK
4 A
between atoms: C_20 and C_21
DOCKED: USER
x
y
z
vdW Elec
q
Type
DOCKED: USER
_______ _______ _______ _____ _____
__
____ ____
DOCKED: ROOT
DOCKED: ATOM
1 O LIG d 1
-35.878 -14.099 2.743 -0.32 +0.01
-0
.266 OA
DOCKED: ATOM
2 C LIG d 1
-36.853 -11.528 3.658 -0.59 -0.00
+0
.013 C
DOCKED: ATOM
3 C LIG d 1
-37.484 -12.703 3.787 -0.44 -0.02
+0
.090 A
DOCKED: ATOM
4 C LIG d 1
-36.965 -14.001 3.312 -0.28 -0.03
+0
.270 A
DOCKED: ATOM
5 N LIG d 1
-37.810 -15.140 3.557 -0.26 -0.03
-0
.257 N
DOCKED: ATOM
6 C LIG d 1
-39.033 -14.835 4.229 -0.19 +0.07
+0
.294 A
DOCKED: ATOM
7 S LIG d 1
-39.099 -13.045 4.553 -0.69 +0.00
-0
.022 SA
DOCKED: ATOM
8 O LIG d 1
-39.921 -15.619 4.553 -0.96 -0.14
-0
.259 OA
DOCKED: ENDROOT
DOCKED: BRANCH 2 9
DOCKED: ATOM
9 C LIG d 1
-37.323 -10.220 4.109 -0.50 -0.01
+0
.019 A
DOCKED: ATOM
10 C LIG d 1
-37.638 -9.892 5.499 -0.28 -0.01
+0
.017 A
DOCKED: ATOM
11 C LIG d 1
-37.570 -10.718 6.702 -0.20 -0.00
+0
.002 A

DOCKED: ATOM
12 C LIG d 1
-38.037 -8.615 5.548 -0.25 -0.02
+0
.060 A
DOCKED: ATOM
13 C LIG d 1
-37.925 -10.146 7.870 -0.15 +0.00
+0
.000 A
DOCKED: ATOM
14 C LIG d 1
-38.365 -8.735 7.924 -0.14 -0.00
+0
.002 A
DOCKED: ATOM
15 C LIG d 1
-38.424 -7.982 6.809 -0.17 -0.00
+0
.017 A
DOCKED: ATOM
16 N LIG d 1
-37.994 -8.096 4.241 -0.19 +0.08
-0
.324 N
DOCKED: ATOM
17 C LIG d 1
-38.344 -6.755 3.845 -0.17 -0.02
+0
.131 C
DOCKED: ATOM
18 C LIG d 1
-37.546 -9.118 3.362 -0.41 -0.02
+0
.076 A
DOCKED: ENDBRANCH 2 9
DOCKED: BRANCH 5 19
DOCKED: ATOM
19 C LIG d 1
-37.382 -16.460 3.125 -0.48 +0.03
+0
.117 C
DOCKED: BRANCH 19 20
DOCKED: ATOM
20 C LIG d 1
-36.639 -17.300 4.184 -0.33 +0.02
+0
.051 C
DOCKED: BRANCH 20 21
DOCKED: ATOM
21 C LIG d 1
-36.474 -16.589 5.498 -0.31 -0.01
-0
.020 A
DOCKED: ATOM
22 C LIG d 1
-37.418 -16.705 6.535 -0.22 -0.00
-0
.004 A
DOCKED: ATOM
23 C LIG d 1
-37.226 -16.024 7.749 -0.15 +0.00
+0
.000 A
DOCKED: ATOM
24 C LIG d 1
-36.088 -15.223 7.932 -0.11 +0.00
+0
.000 A
DOCKED: ATOM
25 C LIG d 1
-35.142 -15.104 6.901 -0.24 +0.00
+0
.000 A
DOCKED: ATOM
26 C LIG d 1
-35.336 -15.786 5.688 -0.22 +0.00
-0
.004 A
DOCKED: ENDBRANCH 20 21
DOCKED: ENDBRANCH 19 20
DOCKED: ENDBRANCH 5 19
DOCKED: TORSDOF 4
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
BEGINNING GENETIC ALGORITHM DOCKING 5 of 10
Run: 5 Seed: 82641900 811348645 [ Run 5 of 10 GA/GALS ]
Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy e
valuations.
Final-Value: -9.598
FINAL GENETIC ALGORITHM DOCKED STATE
_______________________________________________
Detailed state: trans -34.465 -18.999 8.189 quatxyzw 0.199950 0.434899 -0.64810
9 0.592316 center 1.606 1.055 0.000 ntor 4 -138.7496 60.4475 -140.8255 -51.9883
State: -34.465 -18.999 8.189 0.248 0.540 -0.804 107.357 -138.75 60.45
-140.83 -51.99

DOCKED: MODEL
5
DOCKED: USER
Run = 5
DOCKED: USER
DPF = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dpf
DOCKED: USER
DOCKED: USER
Estimated Free Energy of Binding
= -7.72 kcal/mol [=(1)+(2
)+(3)-(4)]
DOCKED: USER
Estimated Inhibition Constant, Ki =
2.19 uM (micromolar) [
Temperature = 298.15 K]
DOCKED: USER
DOCKED: USER
(1) Final Intermolecular Energy
= -8.92 kcal/mol
DOCKED: USER
vdW + Hbond + desolv Energy
= -8.88 kcal/mol
DOCKED: USER
Electrostatic Energy
= -0.04 kcal/mol
DOCKED: USER
(2) Final Total Internal Energy
= -0.68 kcal/mol
DOCKED: USER
(3) Torsional Free Energy
= +1.19 kcal/mol
DOCKED: USER
(4) Unbound System's Energy [=(2)] = -0.68 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: USER
NEWDPF move KKR1.pdbqt
DOCKED: USER
NEWDPF about 1.606000 1.055200 0.000000
DOCKED: USER
NEWDPF tran0 -34.465335 -18.999484 8.189372
DOCKED: USER
NEWDPF quaternion0 0.199950 0.434899 -0.648109 0.592316
DOCKED: USER
NEWDPF axisangle0 0.248167 0.539774 -0.804399 107.357001
DOCKED: USER
NEWDPF quat0 0.248167 0.539774 -0.804399 107.357001
DOCKED: USER
NEWDPF dihe0 -138.75 60.45 -140.83 -51.99
DOCKED: USER keepresnum = 1
DOCKED: USER
DOCKED: REMARK 4 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK
1 A
between atoms: C_9 and C_12
DOCKED: REMARK
2 A
between atoms: N_15 and C_19
DOCKED: REMARK
3 A
between atoms: C_19 and C_20
DOCKED: REMARK
4 A
between atoms: C_20 and C_21
DOCKED: USER
x
y
z
vdW Elec
q
Type
DOCKED: USER
_______ _______ _______ _____ _____
__
____ ____
DOCKED: ROOT
DOCKED: ATOM
1 O LIG d 1
-35.619 -18.839 6.638 -0.46 -0.15
-0
.266 OA
DOCKED: ATOM
2 C LIG d 1
-33.931 -20.878 7.820 -0.39 -0.00
+0
.013 C
DOCKED: ATOM
3 C LIG d 1
-34.123 -19.639 8.293 -0.21 -0.01
+0
.090 A
DOCKED: ATOM
4 C LIG d 1
-34.989 -18.617 7.672 -0.10 +0.02
+0
.270 A
DOCKED: ATOM
5 N LIG d 1
-35.048 -17.350 8.351 -0.07 +0.05
-0
.257 N
DOCKED: ATOM
6 C LIG d 1
-34.252 -17.276 9.535 -0.04 -0.16
+0
.294 A
DOCKED: ATOM
7 S LIG d 1
-33.407 -18.870 9.780 -0.34 +0.01
-0
.022 SA
DOCKED: ATOM
8 O LIG d 1
-34.128 -16.316 10.291 -0.08 +0.18
-0
.259 OA
DOCKED: ENDROOT
DOCKED: BRANCH 2 9
DOCKED: ATOM
9 C LIG d 1
-33.087 -21.922 8.396 -0.37 -0.00
+0
.019 A
DOCKED: ATOM
10 C LIG d 1
-33.540 -23.282 8.684 -0.45 -0.00
+0
.017 A
DOCKED: ATOM
11 C LIG d 1
-34.848 -23.903 8.488 -0.45 +0.00
+0

.002 A
DOCKED: ATOM
12 C LIG d 1
-32.512 -23.965 9.203 -0.44 -0.01
+0
.060 A
DOCKED: ATOM
13 C LIG d 1
-34.984 -25.194 8.850 -0.57 +0.00
+0
.000 A
DOCKED: ATOM
14 C LIG d 1
-33.849 -25.948 9.423 -0.45 +0.00
+0
.002 A
DOCKED: ATOM
15 C LIG d 1
-32.646 -25.366 9.599 -0.46 -0.00
+0
.017 A
DOCKED: ATOM
16 N LIG d 1
-31.403 -23.101 9.264 -0.28 +0.16
-0
.324 N
DOCKED: ATOM
17 C LIG d 1
-30.090 -23.432 9.758 -0.52 -0.08
+0
.131 C
DOCKED: ATOM
18 C LIG d 1
-31.789 -21.831 8.754 -0.39 -0.03
+0
.076 A
DOCKED: ENDBRANCH 2 9
DOCKED: BRANCH 5 19
DOCKED: ATOM
19 C LIG d 1
-35.875 -16.283 7.813 -0.13 -0.01
+0
.117 C
DOCKED: BRANCH 19 20
DOCKED: ATOM
20 C LIG d 1
-37.233 -16.722 7.229 -0.21 +0.02
+0
.051 C
DOCKED: BRANCH 20 21
DOCKED: ATOM
21 C LIG d 1
-37.389 -16.391 5.770 -0.29 -0.01
-0
.020 A
DOCKED: ATOM
22 C LIG d 1
-38.593 -15.891 5.241 -0.39 -0.00
-0
.004 A
DOCKED: ATOM
23 C LIG d 1
-38.697 -15.595 3.872 -0.47 +0.00
+0
.000 A
DOCKED: ATOM
24 C LIG d 1
-37.596 -15.796 3.024 -0.49 +0.00
+0
.000 A
DOCKED: ATOM
25 C LIG d 1
-36.391 -16.294 3.547 -0.48 +0.00
+0
.000 A
DOCKED: ATOM
26 C LIG d 1
-36.290 -16.590 4.917 -0.36 -0.00
-0
.004 A
DOCKED: ENDBRANCH 20 21
DOCKED: ENDBRANCH 19 20
DOCKED: ENDBRANCH 5 19
DOCKED: TORSDOF 4
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
BEGINNING GENETIC ALGORITHM DOCKING 6 of 10
Run: 6 Seed: 963793736 1277795368 [ Run 6 of 10 GA/GALS ]
Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy e
valuations.
Final-Value: -10.058
FINAL GENETIC ALGORITHM DOCKED STATE
_______________________________________________
Detailed state: trans -32.304 -19.178 8.910 quatxyzw 0.213887 0.183218 -0.94647
0 -0.157728 center 1.606 1.055 0.000 ntor 4 -164.1165 77.5622 -69.8716 59.9755
State: -32.304 -19.178 8.910 0.217 0.186 -0.958 -161.850 -164.12 77.56
-69.87 59.98

DOCKED: MODEL
6
DOCKED: USER
Run = 6
DOCKED: USER
DPF = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dpf
DOCKED: USER
DOCKED: USER
Estimated Free Energy of Binding
= -7.98 kcal/mol [=(1)+(2
)+(3)-(4)]
DOCKED: USER
Estimated Inhibition Constant, Ki =
1.42 uM (micromolar) [
Temperature = 298.15 K]
DOCKED: USER
DOCKED: USER
(1) Final Intermolecular Energy
= -9.17 kcal/mol
DOCKED: USER
vdW + Hbond + desolv Energy
= -9.09 kcal/mol
DOCKED: USER
Electrostatic Energy
= -0.08 kcal/mol
DOCKED: USER
(2) Final Total Internal Energy
= -0.89 kcal/mol
DOCKED: USER
(3) Torsional Free Energy
= +1.19 kcal/mol
DOCKED: USER
(4) Unbound System's Energy [=(2)] = -0.89 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: USER
NEWDPF move KKR1.pdbqt
DOCKED: USER
NEWDPF about 1.606000 1.055200 0.000000
DOCKED: USER
NEWDPF tran0 -32.303801 -19.177507 8.909505
DOCKED: USER
NEWDPF quaternion0 0.213887 0.183218 -0.946470 -0.157728
DOCKED: USER
NEWDPF axisangle0 0.216598 0.185541 -0.958467 -161.849927
DOCKED: USER
NEWDPF quat0 0.216598 0.185541 -0.958467 -161.849927
DOCKED: USER
NEWDPF dihe0 -164.12 77.56 -69.87 59.98
DOCKED: USER keepresnum = 1
DOCKED: USER
DOCKED: REMARK 4 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK
1 A
between atoms: C_9 and C_12
DOCKED: REMARK
2 A
between atoms: N_15 and C_19
DOCKED: REMARK
3 A
between atoms: C_19 and C_20
DOCKED: REMARK
4 A
between atoms: C_20 and C_21
DOCKED: USER
x
y
z
vdW Elec
q
Type
DOCKED: USER
_______ _______ _______ _____ _____
__
____ ____
DOCKED: ROOT
DOCKED: ATOM
1 O LIG d 1
-31.578 -20.892 8.365 -0.54 +0.10
-0
.266 OA
DOCKED: ATOM
2 C LIG d 1
-30.668 -18.590 9.873 -0.45 -0.01
+0
.013 C
DOCKED: ATOM
3 C LIG d 1
-31.873 -18.737 9.304 -0.29 -0.07
+0
.090 A
DOCKED: ATOM
4 C LIG d 1
-32.313 -19.920 8.540 -0.20 -0.11
+0
.270 A
DOCKED: ATOM
5 N LIG d 1
-33.651 -19.865 8.015 -0.16 +0.04
-0
.257 N
DOCKED: ATOM
6 C LIG d 1
-34.355 -18.659 8.319 -0.07 -0.05
+0
.294 A
DOCKED: ATOM
7 S LIG d 1
-33.273 -17.573 9.300 -0.29 +0.02
-0
.022 SA
DOCKED: ATOM
8 O LIG d 1
-35.501 -18.363 7.992 -0.13 -0.04
-0
.259 OA
DOCKED: ENDROOT
DOCKED: BRANCH 2 9
DOCKED: ATOM
9 C LIG d 1
-30.186 -17.442 10.638 -0.40 -0.02
+0
.019 A
DOCKED: ATOM
10 C LIG d 1
-29.021 -16.638 10.271 -0.37 -0.03
+0
.017 A

DOCKED: ATOM
11 C LIG d 1
-28.107 -16.762 9.138 -0.49 -0.00
+0
.002 A
DOCKED: ATOM
12 C LIG d 1
-28.871 -15.675 11.189 -0.25 -0.12
+0
.060 A
DOCKED: ATOM
13 C LIG d 1
-27.103 -15.868 9.048 -0.45 +0.00
+0
.000 A
DOCKED: ATOM
14 C LIG d 1
-26.937 -14.804 10.061 -0.39 -0.00
+0
.002 A
DOCKED: ATOM
15 C LIG d 1
-27.786 -14.699 11.103 -0.29 -0.04
+0
.017 A
DOCKED: ATOM
16 N LIG d 1
-29.896 -15.820 12.142 -0.20 +0.54
-0
.324 N
DOCKED: ATOM
17 C LIG d 1
-30.105 -14.989 13.301 -0.21 -0.20
+0
.131 C
DOCKED: ATOM
18 C LIG d 1
-30.703 -16.930 11.775 -0.25 -0.09
+0
.076 A
DOCKED: ENDBRANCH 2 9
DOCKED: BRANCH 5 19
DOCKED: ATOM
19 C LIG d 1
-34.171 -20.985 7.249 -0.32 +0.01
+0
.117 C
DOCKED: BRANCH 19 20
DOCKED: ATOM
20 C LIG d 1
-35.278 -21.808 7.939 -0.32 +0.01
+0
.051 C
DOCKED: BRANCH 20 21
DOCKED: ATOM
21 C LIG d 1
-34.785 -23.109 8.509 -0.42 -0.00
-0
.020 A
DOCKED: ATOM
22 C LIG d 1
-35.662 -24.143 8.882 -0.55 -0.00
-0
.004 A
DOCKED: ATOM
23 C LIG d 1
-35.161 -25.344 9.411 -0.57 +0.00
+0
.000 A
DOCKED: ATOM
24 C LIG d 1
-33.777 -25.516 9.570 -0.52 +0.00
+0
.000 A
DOCKED: ATOM
25 C LIG d 1
-32.896 -24.487 9.201 -0.50 +0.00
+0
.000 A
DOCKED: ATOM
26 C LIG d 1
-33.400 -23.287 8.672 -0.46 +0.00
-0
.004 A
DOCKED: ENDBRANCH 20 21
DOCKED: ENDBRANCH 19 20
DOCKED: ENDBRANCH 5 19
DOCKED: TORSDOF 4
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
BEGINNING GENETIC ALGORITHM DOCKING 7 of 10
Run: 7 Seed: 738057665 275163108 [ Run 7 of 10 GA/GALS ]
Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy e
valuations.
Final-Value: -9.696
FINAL GENETIC ALGORITHM DOCKED STATE
_______________________________________________
Detailed state: trans -34.136 -19.535 8.062 quatxyzw -0.282196 -0.880617 0.3500
22 -0.149548 center 1.606 1.055 0.000 ntor 4 104.3719 -14.3542 -115.9426 -129.72
21

State: -34.136 -19.535

-115.94 -129.72

8.062 -0.285 -0.891 0.354 -162.799

104.37 -14.35

DOCKED: MODEL
7
DOCKED: USER
Run = 7
DOCKED: USER
DPF = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dpf
DOCKED: USER
DOCKED: USER
Estimated Free Energy of Binding
= -7.73 kcal/mol [=(1)+(2
)+(3)-(4)]
DOCKED: USER
Estimated Inhibition Constant, Ki =
2.14 uM (micromolar) [
Temperature = 298.15 K]
DOCKED: USER
DOCKED: USER
(1) Final Intermolecular Energy
= -8.93 kcal/mol
DOCKED: USER
vdW + Hbond + desolv Energy
= -8.91 kcal/mol
DOCKED: USER
Electrostatic Energy
= -0.02 kcal/mol
DOCKED: USER
(2) Final Total Internal Energy
= -0.77 kcal/mol
DOCKED: USER
(3) Torsional Free Energy
= +1.19 kcal/mol
DOCKED: USER
(4) Unbound System's Energy [=(2)] = -0.77 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: USER
NEWDPF move KKR1.pdbqt
DOCKED: USER
NEWDPF about 1.606000 1.055200 0.000000
DOCKED: USER
NEWDPF tran0 -34.136013 -19.534576 8.062395
DOCKED: USER
NEWDPF quaternion0 -0.282196 -0.880617 0.350022 -0.149548
DOCKED: USER
NEWDPF axisangle0 -0.285406 -0.890632 0.354003 -162.798577
DOCKED: USER
NEWDPF quat0 -0.285406 -0.890632 0.354003 -162.798577
DOCKED: USER
NEWDPF dihe0 104.37 -14.35 -115.94 -129.72
DOCKED: USER keepresnum = 1
DOCKED: USER
DOCKED: REMARK 4 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK
1 A
between atoms: C_9 and C_12
DOCKED: REMARK
2 A
between atoms: N_15 and C_19
DOCKED: REMARK
3 A
between atoms: C_19 and C_20
DOCKED: REMARK
4 A
between atoms: C_20 and C_21
DOCKED: USER
x
y
z
vdW Elec
q
Type
DOCKED: USER
_______ _______ _______ _____ _____
__
____ ____
DOCKED: ROOT
DOCKED: ATOM
1 O LIG d 1
-33.380 -18.375 6.703 -0.23 +0.07
-0
.266 OA
DOCKED: ATOM
2 C LIG d 1
-32.627 -20.828 8.052 -0.44 -0.00
+0
.013 C
DOCKED: ATOM
3 C LIG d 1
-33.751 -20.127 8.256 -0.25 -0.02
+0
.090 A
DOCKED: ATOM
4 C LIG d 1
-34.112 -18.879 7.555 -0.12 -0.03
+0
.270 A
DOCKED: ATOM
5 N LIG d 1
-35.370 -18.291 7.931 -0.11 -0.03
-0
.257 N
DOCKED: ATOM
6 C LIG d 1
-36.083 -19.014 8.936 -0.03 +0.09
+0
.294 A
DOCKED: ATOM
7 S LIG d 1
-35.115 -20.482 9.408 -0.36 +0.00
-0
.022 SA
DOCKED: ATOM
8 O LIG d 1
-37.171 -18.729 9.429 -0.17 -0.12
-0
.259 OA
DOCKED: ENDROOT
DOCKED: BRANCH 2 9
DOCKED: ATOM
9 C LIG d 1
-32.226 -22.065 8.718 -0.41 -0.01
+0
.019 A

DOCKED: ATOM
10 C LIG d 1
-33.078 -23.245 8.848 -0.44 -0.00
+0
.017 A
DOCKED: ATOM
11 C LIG d 1
-34.444 -23.479 8.384 -0.44 +0.00
+0
.002 A
DOCKED: ATOM
12 C LIG d 1
-32.393 -24.186 9.510 -0.43 -0.01
+0
.060 A
DOCKED: ATOM
13 C LIG d 1
-34.993 -24.681 8.647 -0.51 +0.00
+0
.000 A
DOCKED: ATOM
14 C LIG d 1
-34.237 -25.721 9.378 -0.52 +0.00
+0
.002 A
DOCKED: ATOM
15 C LIG d 1
-32.978 -25.495 9.802 -0.46 -0.00
+0
.017 A
DOCKED: ATOM
16 N LIG d 1
-31.124 -23.664 9.817 -0.30 +0.14
-0
.324 N
DOCKED: ATOM
17 C LIG d 1
-30.070 -24.347 10.525 -0.42 -0.06
+0
.131 C
DOCKED: ATOM
18 C LIG d 1
-31.044 -22.338 9.312 -0.42 -0.04
+0
.076 A
DOCKED: ENDBRANCH 2 9
DOCKED: BRANCH 5 19
DOCKED: ATOM
19 C LIG d 1
-35.809 -17.060 7.295 -0.19 +0.01
+0
.117 C
DOCKED: BRANCH 19 20
DOCKED: ATOM
20 C LIG d 1
-36.079 -17.154 5.779 -0.30 +0.02
+0
.051 C
DOCKED: BRANCH 20 21
DOCKED: ATOM
21 C LIG d 1
-36.845 -15.979 5.237 -0.31 -0.00
-0
.020 A
DOCKED: ATOM
22 C LIG d 1
-36.226 -14.963 4.486 -0.34 +0.00
-0
.004 A
DOCKED: ATOM
23 C LIG d 1
-36.977 -13.882 3.998 -0.43 +0.00
+0
.000 A
DOCKED: ATOM
24 C LIG d 1
-38.355 -13.811 4.259 -0.45 +0.00
+0
.000 A
DOCKED: ATOM
25 C LIG d 1
-38.979 -14.821 5.008 -0.46 +0.00
+0
.000 A
DOCKED: ATOM
26 C LIG d 1
-38.225 -15.902 5.495 -0.34 -0.00
-0
.004 A
DOCKED: ENDBRANCH 20 21
DOCKED: ENDBRANCH 19 20
DOCKED: ENDBRANCH 5 19
DOCKED: TORSDOF 4
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
BEGINNING GENETIC ALGORITHM DOCKING 8 of 10
Run: 8 Seed: 587279602 611200378 [ Run 8 of 10 GA/GALS ]
Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy e
valuations.
Final-Value: -9.974
FINAL GENETIC ALGORITHM DOCKED STATE
_______________________________________________
Detailed state: trans -32.131 -19.352 9.221 quatxyzw 0.229457 0.110677 -0.95135

5 -0.173273 center 1.606 1.055 0.000 ntor 4 -135.4606 58.6028 -86.4677 63.3310
State: -32.131 -19.352 9.221 0.233 0.112 -0.966 -160.044 -135.46 58.60
-86.47 63.33
DOCKED: MODEL
8
DOCKED: USER
Run = 8
DOCKED: USER
DPF = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dpf
DOCKED: USER
DOCKED: USER
Estimated Free Energy of Binding
= -7.95 kcal/mol [=(1)+(2
)+(3)-(4)]
DOCKED: USER
Estimated Inhibition Constant, Ki =
1.50 uM (micromolar) [
Temperature = 298.15 K]
DOCKED: USER
DOCKED: USER
(1) Final Intermolecular Energy
= -9.14 kcal/mol
DOCKED: USER
vdW + Hbond + desolv Energy
= -9.09 kcal/mol
DOCKED: USER
Electrostatic Energy
= -0.05 kcal/mol
DOCKED: USER
(2) Final Total Internal Energy
= -0.83 kcal/mol
DOCKED: USER
(3) Torsional Free Energy
= +1.19 kcal/mol
DOCKED: USER
(4) Unbound System's Energy [=(2)] = -0.83 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: USER
NEWDPF move KKR1.pdbqt
DOCKED: USER
NEWDPF about 1.606000 1.055200 0.000000
DOCKED: USER
NEWDPF tran0 -32.130996 -19.351691 9.220917
DOCKED: USER
NEWDPF quaternion0 0.229457 0.110677 -0.951355 -0.173273
DOCKED: USER
NEWDPF axisangle0 0.232981 0.112377 -0.965966 -160.043655
DOCKED: USER
NEWDPF quat0 0.232981 0.112377 -0.965966 -160.043655
DOCKED: USER
NEWDPF dihe0 -135.46 58.60 -86.47 63.33
DOCKED: USER keepresnum = 1
DOCKED: USER
DOCKED: REMARK 4 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK
1 A
between atoms: C_9 and C_12
DOCKED: REMARK
2 A
between atoms: N_15 and C_19
DOCKED: REMARK
3 A
between atoms: C_19 and C_20
DOCKED: REMARK
4 A
between atoms: C_20 and C_21
DOCKED: USER
x
y
z
vdW Elec
q
Type
DOCKED: USER
_______ _______ _______ _____ _____
__
____ ____
DOCKED: ROOT
DOCKED: ATOM
1 O LIG d 1
-31.398 -21.129 8.964 -0.40 +0.13
-0
.266 OA
DOCKED: ATOM
2 C LIG d 1
-30.544 -18.643 10.184 -0.45 -0.01
+0
.013 C
DOCKED: ATOM
3 C LIG d 1
-31.717 -18.862 9.574 -0.32 -0.06
+0
.090 A
DOCKED: ATOM
4 C LIG d 1
-32.129 -20.139 8.959 -0.22 -0.12
+0
.270 A
DOCKED: ATOM
5 N LIG d 1
-33.436 -20.151 8.357 -0.17 +0.06
-0
.257 N
DOCKED: ATOM
6 C LIG d 1
-34.140 -18.911 8.448 -0.08 -0.06
+0
.294 A
DOCKED: ATOM
7 S LIG d 1
-33.099 -17.703 9.327 -0.32 +0.02
-0
.022 SA
DOCKED: ATOM
8 O LIG d 1
-35.262 -18.659 8.019 -0.14 -0.03
-0
.259 OA
DOCKED: ENDROOT
DOCKED: BRANCH 2 9
DOCKED: ATOM
9 C LIG d 1
-30.090 -17.401 10.805 -0.40 -0.02
+0

.019 A
DOCKED: ATOM
10 C LIG d 1
-28.937 -16.625 10.352 -0.38 -0.03
+0
.017 A
DOCKED: ATOM
11 C LIG d 1
-28.010 -16.869 9.248 -0.47 -0.00
+0
.002 A
DOCKED: ATOM
12 C LIG d 1
-28.813 -15.554 11.146 -0.23 -0.12
+0
.060 A
DOCKED: ATOM
13 C LIG d 1
-27.022 -15.973 9.056 -0.45 +0.00
+0
.000 A
DOCKED: ATOM
14 C LIG d 1
-26.885 -14.790 9.934 -0.40 -0.00
+0
.002 A
DOCKED: ATOM
15 C LIG d 1
-27.745 -14.575 10.949 -0.30 -0.04
+0
.017 A
DOCKED: ATOM
16 N LIG d 1
-29.844 -15.602 12.102 -0.19 +0.56
-0
.324 N
DOCKED: ATOM
17 C LIG d 1
-30.079 -14.640 13.150 -0.21 -0.20
+0
.131 C
DOCKED: ATOM
18 C LIG d 1
-30.627 -16.764 11.868 -0.29 -0.09
+0
.076 A
DOCKED: ENDBRANCH 2 9
DOCKED: BRANCH 5 19
DOCKED: ATOM
19 C LIG d 1
-33.927 -21.365 7.728 -0.33 -0.01
+0
.117 C
DOCKED: BRANCH 19 20
DOCKED: ATOM
20 C LIG d 1
-34.778 -22.285 8.627 -0.42 +0.00
+0
.051 C
DOCKED: BRANCH 20 21
DOCKED: ATOM
21 C LIG d 1
-34.212 -23.671 8.766 -0.47 +0.00
-0
.020 A
DOCKED: ATOM
22 C LIG d 1
-35.017 -24.821 8.674 -0.53 -0.00
-0
.004 A
DOCKED: ATOM
23 C LIG d 1
-34.450 -26.098 8.810 -0.49 +0.00
+0
.000 A
DOCKED: ATOM
24 C LIG d 1
-33.071 -26.232 9.040 -0.48 +0.00
+0
.000 A
DOCKED: ATOM
25 C LIG d 1
-32.262 -25.088 9.133 -0.49 +0.00
+0
.000 A
DOCKED: ATOM
26 C LIG d 1
-32.833 -23.811 8.997 -0.48 +0.00
-0
.004 A
DOCKED: ENDBRANCH 20 21
DOCKED: ENDBRANCH 19 20
DOCKED: ENDBRANCH 5 19
DOCKED: TORSDOF 4
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
BEGINNING GENETIC ALGORITHM DOCKING 9 of 10
Run: 9 Seed: 1008155777 824742805 [ Run 9 of 10 GA/GALS ]
Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy e
valuations.
Final-Value: -9.672
FINAL GENETIC ALGORITHM DOCKED STATE
_______________________________________________

Detailed state: trans -34.491 -18.950 7.424 quatxyzw 0.914906 -0.335234 0.22261
0 -0.031772 center 1.606 1.055 0.000 ntor 4 -170.0447 -1.7472 -22.6992 -48.5232
State: -34.491 -18.950 7.424 0.915 -0.335 0.223 -176.359 -170.04 -1.75
-22.70 -48.52
DOCKED: MODEL
9
DOCKED: USER
Run = 9
DOCKED: USER
DPF = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dpf
DOCKED: USER
DOCKED: USER
Estimated Free Energy of Binding
= -7.86 kcal/mol [=(1)+(2
)+(3)-(4)]
DOCKED: USER
Estimated Inhibition Constant, Ki =
1.74 uM (micromolar) [
Temperature = 298.15 K]
DOCKED: USER
DOCKED: USER
(1) Final Intermolecular Energy
= -9.05 kcal/mol
DOCKED: USER
vdW + Hbond + desolv Energy
= -8.99 kcal/mol
DOCKED: USER
Electrostatic Energy
= -0.06 kcal/mol
DOCKED: USER
(2) Final Total Internal Energy
= -0.62 kcal/mol
DOCKED: USER
(3) Torsional Free Energy
= +1.19 kcal/mol
DOCKED: USER
(4) Unbound System's Energy [=(2)] = -0.62 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: USER
NEWDPF move KKR1.pdbqt
DOCKED: USER
NEWDPF about 1.606000 1.055200 0.000000
DOCKED: USER
NEWDPF tran0 -34.491263 -18.949523 7.423539
DOCKED: USER
NEWDPF quaternion0 0.914906 -0.335234 0.222610 -0.031772
DOCKED: USER
NEWDPF axisangle0 0.915368 -0.335403 0.222722 -176.358550
DOCKED: USER
NEWDPF quat0 0.915368 -0.335403 0.222722 -176.358550
DOCKED: USER
NEWDPF dihe0 -170.04 -1.75 -22.70 -48.52
DOCKED: USER keepresnum = 1
DOCKED: USER
DOCKED: REMARK 4 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK
1 A
between atoms: C_9 and C_12
DOCKED: REMARK
2 A
between atoms: N_15 and C_19
DOCKED: REMARK
3 A
between atoms: C_19 and C_20
DOCKED: REMARK
4 A
between atoms: C_20 and C_21
DOCKED: USER
x
y
z
vdW Elec
q
Type
DOCKED: USER
_______ _______ _______ _____ _____
__
____ ____
DOCKED: ROOT
DOCKED: ATOM
1 O LIG d 1
-35.705 -20.453 7.249 -0.37 -0.16
-0
.266 OA
DOCKED: ATOM
2 C LIG d 1
-35.723 -17.631 6.590 -0.26 +0.00
+0
.013 C
DOCKED: ATOM
3 C LIG d 1
-34.719 -18.299 7.176 -0.18 +0.00
+0
.090 A
DOCKED: ATOM
4 C LIG d 1
-34.734 -19.739 7.501 -0.13 +0.04
+0
.270 A
DOCKED: ATOM
5 N LIG d 1
-33.546 -20.251 8.130 -0.17 +0.05
-0
.257 N
DOCKED: ATOM
6 C LIG d 1
-32.523 -19.276 8.344 -0.12 -0.12
+0
.294 A
DOCKED: ATOM
7 S LIG d 1
-33.103 -17.666 7.724 -0.42 +0.02
-0
.022 SA
DOCKED: ATOM
8 O LIG d 1
-31.422 -19.452 8.858 -0.37 +0.14
-0
.259 OA
DOCKED: ENDROOT
DOCKED: BRANCH 2 9

DOCKED: ATOM
9 C LIG d 1
-35.756 -16.211 6.249 -0.24 +0.00
+0
.019 A
DOCKED: ATOM
10 C LIG d 1
-36.163 -15.686 4.946 -0.31 +0.00
+0
.017 A
DOCKED: ATOM
11 C LIG d 1
-36.607 -16.386 3.743 -0.47 +0.00
+0
.002 A
DOCKED: ATOM
12 C LIG d 1
-36.073 -14.350 4.985 -0.27 -0.01
+0
.060 A
DOCKED: ATOM
13 C LIG d 1
-36.924 -15.637 2.669 -0.52 +0.00
+0
.000 A
DOCKED: ATOM
14 C LIG d 1
-36.825 -14.162 2.712 -0.50 -0.00
+0
.002 A
DOCKED: ATOM
15 C LIG d 1
-36.415 -13.526 3.827 -0.45 -0.00
+0
.017 A
DOCKED: ATOM
16 N LIG d 1
-35.622 -13.983 6.266 -0.12 +0.09
-0
.324 N
DOCKED: ATOM
17 C LIG d 1
-35.387 -12.640 6.735 -0.24 -0.05
+0
.131 C
DOCKED: ATOM
18 C LIG d 1
-35.431 -15.163 7.036 -0.18 -0.02
+0
.076 A
DOCKED: ENDBRANCH 2 9
DOCKED: BRANCH 5 19
DOCKED: ATOM
19 C LIG d 1
-33.469 -21.658 8.487 -0.35 -0.03
+0
.117 C
DOCKED: BRANCH 19 20
DOCKED: ATOM
20 C LIG d 1
-32.045 -22.231 8.634 -0.45 -0.02
+0
.051 C
DOCKED: BRANCH 20 21
DOCKED: ATOM
21 C LIG d 1
-32.026 -23.678 9.045 -0.48 +0.01
-0
.020 A
DOCKED: ATOM
22 C LIG d 1
-30.841 -24.330 9.431 -0.53 +0.00
-0
.004 A
DOCKED: ATOM
23 C LIG d 1
-30.865 -25.683 9.808 -0.44 +0.00
+0
.000 A
DOCKED: ATOM
24 C LIG d 1
-32.077 -26.391 9.801 -0.43 +0.00
+0
.000 A
DOCKED: ATOM
25 C LIG d 1
-33.263 -25.746 9.417 -0.50 +0.00
+0
.000 A
DOCKED: ATOM
26 C LIG d 1
-33.236 -24.392 9.040 -0.51 +0.00
-0
.004 A
DOCKED: ENDBRANCH 20 21
DOCKED: ENDBRANCH 19 20
DOCKED: ENDBRANCH 5 19
DOCKED: TORSDOF 4
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
BEGINNING GENETIC ALGORITHM DOCKING 10 of 10
Run: 10 Seed: 2118750077 2096475849 [ Run 10 of 10 GA/GALS ]
Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy e
valuations.
Final-Value: -9.687
FINAL GENETIC ALGORITHM DOCKED STATE
_______________________________________________

Detailed state: trans -34.301 -18.763 7.978 quatxyzw 0.224187 0.380660 -0.63912
9 0.629565 center 1.606 1.055 0.000 ntor 4 31.0119 62.2935 -129.4635 -47.2922
State: -34.301 -18.763 7.978 0.289 0.490 -0.823 101.964
31.01 62.29
-129.46 -47.29
DOCKED: MODEL
10
DOCKED: USER
Run = 10
DOCKED: USER
DPF = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dpf
DOCKED: USER
DOCKED: USER
Estimated Free Energy of Binding
= -7.74 kcal/mol [=(1)+(2
)+(3)-(4)]
DOCKED: USER
Estimated Inhibition Constant, Ki =
2.12 uM (micromolar) [
Temperature = 298.15 K]
DOCKED: USER
DOCKED: USER
(1) Final Intermolecular Energy
= -8.93 kcal/mol
DOCKED: USER
vdW + Hbond + desolv Energy
= -8.95 kcal/mol
DOCKED: USER
Electrostatic Energy
= +0.02 kcal/mol
DOCKED: USER
(2) Final Total Internal Energy
= -0.75 kcal/mol
DOCKED: USER
(3) Torsional Free Energy
= +1.19 kcal/mol
DOCKED: USER
(4) Unbound System's Energy [=(2)] = -0.75 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: USER
NEWDPF move KKR1.pdbqt
DOCKED: USER
NEWDPF about 1.606000 1.055200 0.000000
DOCKED: USER
NEWDPF tran0 -34.301263 -18.763277 7.977906
DOCKED: USER
NEWDPF quaternion0 0.224187 0.380660 -0.639129 0.629565
DOCKED: USER
NEWDPF axisangle0 0.288549 0.489943 -0.822615 101.963871
DOCKED: USER
NEWDPF quat0 0.288549 0.489943 -0.822615 101.963871
DOCKED: USER
NEWDPF dihe0 31.01 62.29 -129.46 -47.29
DOCKED: USER keepresnum = 1
DOCKED: USER
DOCKED: REMARK 4 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK
1 A
between atoms: C_9 and C_12
DOCKED: REMARK
2 A
between atoms: N_15 and C_19
DOCKED: REMARK
3 A
between atoms: C_19 and C_20
DOCKED: REMARK
4 A
between atoms: C_20 and C_21
DOCKED: USER
x
y
z
vdW Elec
q
Type
DOCKED: USER
_______ _______ _______ _____ _____
__
____ ____
DOCKED: ROOT
DOCKED: ATOM
1 O LIG d 1
-35.532 -18.597 6.488 -0.39 -0.13
-0
.266 OA
DOCKED: ATOM
2 C LIG d 1
-33.981 -20.709 7.728 -0.39 -0.00
+0
.013 C
DOCKED: ATOM
3 C LIG d 1
-34.018 -19.425 8.112 -0.21 -0.01
+0
.090 A
DOCKED: ATOM
4 C LIG d 1
-34.817 -18.367 7.463 -0.10 +0.00
+0
.270 A
DOCKED: ATOM
5 N LIG d 1
-34.706 -17.055 8.042 -0.09 +0.09
-0
.257 N
DOCKED: ATOM
6 C LIG d 1
-33.830 -16.977 9.168 -0.04 -0.23
+0
.294 A
DOCKED: ATOM
7 S LIG d 1
-33.134 -18.629 9.489 -0.37 +0.01
-0
.022 SA
DOCKED: ATOM
8 O LIG d 1
-33.563 -15.983 9.837 -0.12 +0.29
-0
.259 OA
DOCKED: ENDROOT

DOCKED: BRANCH 2 9
DOCKED: ATOM
9 C LIG d 1
-33.209 -21.790 8.336 -0.37 -0.00
+0
.019 A
DOCKED: ATOM
10 C LIG d 1
-33.753 -23.106 8.667 -0.44 -0.00
+0
.017 A
DOCKED: ATOM
11 C LIG d 1
-35.101 -23.642 8.491 -0.44 +0.00
+0
.002 A
DOCKED: ATOM
12 C LIG d 1
-32.772 -23.842 9.205 -0.44 -0.01
+0
.060 A
DOCKED: ATOM
13 C LIG d 1
-35.324 -24.909 8.893 -0.59 +0.00
+0
.000 A
DOCKED: ATOM
14 C LIG d 1
-34.241 -25.721 9.488 -0.48 +0.00
+0
.002 A
DOCKED: ATOM
15 C LIG d 1
-33.001 -25.218 9.645 -0.47 -0.00
+0
.017 A
DOCKED: ATOM
16 N LIG d 1
-31.607 -23.054 9.238 -0.27 +0.15
-0
.324 N
DOCKED: ATOM
17 C LIG d 1
-30.319 -23.460 9.741 -0.53 -0.07
+0
.131 C
DOCKED: ATOM
18 C LIG d 1
-31.906 -21.778 8.690 -0.39 -0.03
+0
.076 A
DOCKED: ENDBRANCH 2 9
DOCKED: BRANCH 5 19
DOCKED: ATOM
19 C LIG d 1
-35.457 -15.949 7.469 -0.16 -0.03
+0
.117 C
DOCKED: BRANCH 19 20
DOCKED: ATOM
20 C LIG d 1
-36.962 -16.207 7.253 -0.19 +0.01
+0
.051 C
DOCKED: BRANCH 20 21
DOCKED: ATOM
21 C LIG d 1
-37.377 -16.136 5.810 -0.28 -0.01
-0
.020 A
DOCKED: ATOM
22 C LIG d 1
-36.509 -16.496 4.763 -0.38 -0.00
-0
.004 A
DOCKED: ATOM
23 C LIG d 1
-36.935 -16.415 3.428 -0.51 +0.00
+0
.000 A
DOCKED: ATOM
24 C LIG d 1
-38.235 -15.975 3.131 -0.41 +0.00
+0
.000 A
DOCKED: ATOM
25 C LIG d 1
-39.107 -15.615 4.172 -0.49 +0.00
+0
.000 A
DOCKED: ATOM
26 C LIG d 1
-38.677 -15.696 5.507 -0.38 -0.00
-0
.004 A
DOCKED: ENDBRANCH 20 21
DOCKED: ENDBRANCH 19 20
DOCKED: ENDBRANCH 5 19
DOCKED: TORSDOF 4
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
DPF> analysis

# perform a ranked cluster analysis

CLUSTER ANALYSIS OF CONFORMATIONS
_________________________________

Number of conformations = 10
RMSD cluster analysis will be performed using the ligand atoms only (26 / 26 tot
al atoms).

Outputting structurally similar clusters, ranked in order of increasing energy.

________________________________________________________________________________
Number of distinct conformational clusters found = 3, out of 10 runs,
Using an rmsd-tolerance of 2.0 A
CLUSTERING HISTOGRAM
____________________
________________________________________________________________________________
|
|
|
|
|
Clus | Lowest
| Run | Mean
| Num | Histogram
-ter | Binding |
| Binding | in |
Rank | Energy
|
| Energy
| Clus|
5
10 15 20 25 30 35
_____|___________|_____|___________|_____|____:____|____:____|____:____|____:___
1 |
-7.98 | 6 |
-7.96 | 2 |##
2 |
-7.94 | 3 |
-7.69 | 7 |#######
3 |
-7.10 | 4 |
-7.10 | 1 |#
_____|___________|_____|___________|_____|______________________________________
Number of multi-member conformational clusters found = 2, out of 10 runs.
RMSD TABLE
__________
_____________________________________________________________________
|
|
|
|
|
|
Rank | Sub- | Run | Binding | Cluster | Reference
| Grep
| Rank |
| Energy
| RMSD
| RMSD
| Pattern
_____|______|______|___________|_________|_________________|___________
1
1
6
-7.98
0.00
35.20
RANKING
1
2
8
-7.95
0.58
35.14
RANKING
2
1
3
-7.94
0.00
36.85
RANKING
2
2
9
-7.86
1.90
36.49
RANKING
2
3
10
-7.74
1.02
37.24
RANKING
2
4
7
-7.73
1.57
37.36
RANKING
2
5
5
-7.72
0.90
37.30
RANKING
2
6
2
-7.68
1.95
37.15
RANKING
2
7
1
-7.14
1.52
36.96
RANKING
3
1
4
-7.10
0.00
36.25
RANKING
_______________________________________________________________________

INFORMATION ENTROPY ANALYSIS FOR THIS CLUSTERING

________________________________________________
Information entropy for this clustering = 0.35 (rmstol = 2.00 Angstrom)
_______________________________________________________________________
STATISTICAL MECHANICAL ANALYSIS
_______________________________

Partition function,
Free energy,
Internal energy,
Entropy,

Q
A
U
S

=
10.13
~ -1371.92 kcal/mol
=
-7.68 kcal/mol
=
4.58 kcal/mol/K

at
at
at
at

Temperature,
Temperature,
Temperature,
Temperature,

T
T
T
T

=
=
=
=

298.15
298.15
298.15
298.15

K
K
K
K

_______________________________________________________________________
LOWEST ENERGY DOCKED CONFORMATION from EACH CLUSTER
___________________________________________________

Keeping original residue number (specified in the input PDBQ file) for outputtin
g.
MODEL
6
USER
Run = 6
USER
Cluster Rank = 1
USER
Number of conformations in this cluster = 2
USER
USER
RMSD from reference structure
= 35.202 A
USER
USER
Estimated Free Energy of Binding
= -7.98 kcal/mol [=(1)+(2)+(3)-(4
)]
USER
Estimated Inhibition Constant, Ki =
1.42 uM (micromolar) [Temperat
ure = 298.15 K]
USER
USER
(1) Final Intermolecular Energy
= -9.17 kcal/mol
USER
vdW + Hbond + desolv Energy
= -9.09 kcal/mol
USER
Electrostatic Energy
= -0.08 kcal/mol
USER
(2) Final Total Internal Energy
= -0.89 kcal/mol
USER
(3) Torsional Free Energy
= +1.19 kcal/mol
USER
(4) Unbound System's Energy [=(2)] = -0.89 kcal/mol
USER
USER
USER
USER
DPF = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dpf
USER
NEWDPF move
KKR1.pdbqt
USER
NEWDPF about
1.606000 1.055200 0.000000
USER
NEWDPF tran0
-32.303801 -19.177507 8.909505
USER
NEWDPF axisangle0
0.216598 0.185541 -0.958467 -161.849927
USER
NEWDPF quaternion0
0.213887 0.183218 -0.946470 -0.157728
USER
NEWDPF dihe0
-164.12 77.56 -69.87 59.98
USER
USER
x
y
z
vdW Elec
q
R
MS
ATOM
1 O LIG d 1
-31.578 -20.892 8.365 -0.54 +0.10
-0.266
35.202
ATOM
2 C LIG d 1
-30.668 -18.590 9.873 -0.45 -0.01
+0.013
35.202
ATOM
3 C LIG d 1
-31.873 -18.737 9.304 -0.29 -0.07
+0.090
35.202
ATOM
4 C LIG d 1
-32.313 -19.920 8.540 -0.20 -0.11
+0.270
35.202
ATOM
5 N LIG d 1
-33.651 -19.865 8.015 -0.16 +0.04
-0.257
35.202
ATOM
6 C LIG d 1
-34.355 -18.659 8.319 -0.07 -0.05
+0.294
35.202

ATOM
7 S LIG d 1
-33.273 -17.573 9.300 -0.29 +0.02
-0.022
35.202
ATOM
8 O LIG d 1
-35.501 -18.363 7.992 -0.13 -0.04
-0.259
35.202
ATOM
9 C LIG d 1
-30.186 -17.442 10.638 -0.40 -0.02
+0.019
35.202
ATOM
10 C LIG d 1
-29.021 -16.638 10.271 -0.37 -0.03
+0.017
35.202
ATOM
11 C LIG d 1
-28.107 -16.762 9.138 -0.49 -0.00
+0.002
35.202
ATOM
12 C LIG d 1
-28.871 -15.675 11.189 -0.25 -0.12
+0.060
35.202
ATOM
13 C LIG d 1
-27.103 -15.868 9.048 -0.45 +0.00
+0.000
35.202
ATOM
14 C LIG d 1
-26.937 -14.804 10.061 -0.39 -0.00
+0.002
35.202
ATOM
15 C LIG d 1
-27.786 -14.699 11.103 -0.29 -0.04
+0.017
35.202
ATOM
16 N LIG d 1
-29.896 -15.820 12.142 -0.20 +0.54
-0.324
35.202
ATOM
17 C LIG d 1
-30.105 -14.989 13.301 -0.21 -0.20
+0.131
35.202
ATOM
18 C LIG d 1
-30.703 -16.930 11.775 -0.25 -0.09
+0.076
35.202
ATOM
19 C LIG d 1
-34.171 -20.985 7.249 -0.32 +0.01
+0.117
35.202
ATOM
20 C LIG d 1
-35.278 -21.808 7.939 -0.32 +0.01
+0.051
35.202
ATOM
21 C LIG d 1
-34.785 -23.109 8.509 -0.42 -0.00
-0.020
35.202
ATOM
22 C LIG d 1
-35.662 -24.143 8.882 -0.55 -0.00
-0.004
35.202
ATOM
23 C LIG d 1
-35.161 -25.344 9.411 -0.57 +0.00
+0.000
35.202
ATOM
24 C LIG d 1
-33.777 -25.516 9.570 -0.52 +0.00
+0.000
35.202
ATOM
25 C LIG d 1
-32.896 -24.487 9.201 -0.50 +0.00
+0.000
35.202
ATOM
26 C LIG d 1
-33.400 -23.287 8.672 -0.46 +0.00
-0.004
35.202
TER
ENDMDL
MODEL
3
USER
Run = 3
USER
Cluster Rank = 2
USER
Number of conformations in this cluster = 7
USER
USER
RMSD from reference structure
= 36.853 A
USER
USER
Estimated Free Energy of Binding
= -7.94 kcal/mol [=(1)+(2)+(3)-(4
)]
USER
Estimated Inhibition Constant, Ki =
1.52 uM (micromolar) [Temperat
ure = 298.15 K]
USER
USER
(1) Final Intermolecular Energy
= -9.13 kcal/mol
USER
vdW + Hbond + desolv Energy
= -9.07 kcal/mol
USER
Electrostatic Energy
= -0.06 kcal/mol
USER
(2) Final Total Internal Energy
= -0.83 kcal/mol
USER
(3) Torsional Free Energy
= +1.19 kcal/mol
USER
(4) Unbound System's Energy [=(2)] = -0.83 kcal/mol

USER
USER
USER
USER
USER
USER
USER
USER
USER
USER
USER
USER
MS
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM
36.853
ATOM

DPF = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dpf
NEWDPF move
KKR1.pdbqt
NEWDPF about
1.606000 1.055200 0.000000
NEWDPF tran0
-34.564121 -18.873407 7.993642
NEWDPF axisangle0
0.259797 0.518567 -0.814613 109.245800
NEWDPF quaternion0
0.211828 0.422818 -0.664202 0.578955
NEWDPF dihe0
134.80 -61.41 84.95 -53.77
x

vdW

Elec

1 O

LIG d

-35.710 -18.814

6.430 -0.50 -0.17

-0.266

2 C

LIG d

-33.988 -20.756

7.720 -0.39 -0.00

+0.013

3 C

LIG d

-34.209 -19.499

8.130 -0.21 -0.01

+0.090

4 C

LIG d

-35.092 -18.528

7.455 -0.10 +0.04

+0.270

5 N

LIG d

-35.183 -17.231

8.071 -0.08 +0.04

-0.257

6 C

LIG d

-34.396 -17.082

9.254 -0.04 -0.16

+0.294

7 S

LIG d

-33.520 -18.644

9.582 -0.33 +0.01

-0.022

8 O

LIG d

-34.297 -16.084

9.963 -0.09 +0.18

-0.259

9 C

LIG d

-33.126 -21.752

8.351 -0.37 -0.00

+0.019

10 C

LIG d

-33.563 -23.093

8.738 -0.43 -0.00

+0.017

11 C

LIG d

-34.868 -23.736

8.604 -0.47 +0.00

+0.002

12 C

LIG d

-32.521 -23.732

9.285 -0.43 -0.02

+0.060

13 C

LIG d

-34.987 -25.001

9.054 -0.59 +0.00

+0.000

14 C

LIG d

-33.836 -25.706

9.658 -0.48 +0.00

+0.002

15 C

LIG d

-32.636 -25.104

9.776 -0.43 -0.00

+0.017

16 N

LIG d

-31.419 -22.857

9.270 -0.29 +0.16

-0.324

17 C

LIG d

-30.096 -23.144

9.765 -0.52 -0.08

+0.131

18 C

LIG d

-31.824 -21.627

8.682 -0.39 -0.03

+0.076

19 C

LIG d

-36.028 -16.209

7.476 -0.15 -0.00

+0.117

20 C

LIG d

-35.316 -15.224

6.527 -0.26 -0.01

+0.051

21 C

LIG d

-35.845 -15.266

5.120 -0.25 +0.00

-0.020

22 C

LIG d

-36.124 -14.097

4.390 -0.36 +0.00

-0.004

23 C

LIG d

-36.617 -14.180

3.077 -0.52 +0.00

+0.000

24 C

LIG d

-36.832 -15.435

2.487 -0.52 +0.00

+0.000

36.853
ATOM
25 C LIG d 1
-36.555 -16.606 3.210 -0.51 +0.00
+0.000
36.853
ATOM
26 C LIG d 1
-36.062 -16.520 4.523 -0.36 -0.00
-0.004
36.853
TER
ENDMDL
MODEL
4
USER
Run = 4
USER
Cluster Rank = 3
USER
Number of conformations in this cluster = 1
USER
USER
RMSD from reference structure
= 36.252 A
USER
USER
Estimated Free Energy of Binding
= -7.10 kcal/mol [=(1)+(2)+(3)-(4
)]
USER
Estimated Inhibition Constant, Ki =
6.23 uM (micromolar) [Temperat
ure = 298.15 K]
USER
USER
(1) Final Intermolecular Energy
= -8.30 kcal/mol
USER
vdW + Hbond + desolv Energy
= -8.21 kcal/mol
USER
Electrostatic Energy
= -0.08 kcal/mol
USER
(2) Final Total Internal Energy
= -1.58 kcal/mol
USER
(3) Torsional Free Energy
= +1.19 kcal/mol
USER
(4) Unbound System's Energy [=(2)] = -1.58 kcal/mol
USER
USER
USER
USER
DPF = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dpf
USER
NEWDPF move
KKR1.pdbqt
USER
NEWDPF about
1.606000 1.055200 0.000000
USER
NEWDPF tran0
-37.451733 -13.422786 3.653961
USER
NEWDPF axisangle0
-0.179530 0.225663 -0.957520 -114.713816
USER
NEWDPF quaternion0
-0.151173 0.190019 -0.806277 -0.539404
USER
NEWDPF dihe0
91.21 179.54 -86.30 -120.76
USER
USER
x
y
z
vdW Elec
q
R
MS
ATOM
1 O LIG d 1
-35.878 -14.099 2.743 -0.32 +0.01
-0.266
36.252
ATOM
2 C LIG d 1
-36.853 -11.528 3.658 -0.59 -0.00
+0.013
36.252
ATOM
3 C LIG d 1
-37.484 -12.703 3.787 -0.44 -0.02
+0.090
36.252
ATOM
4 C LIG d 1
-36.965 -14.001 3.312 -0.28 -0.03
+0.270
36.252
ATOM
5 N LIG d 1
-37.810 -15.140 3.557 -0.26 -0.03
-0.257
36.252
ATOM
6 C LIG d 1
-39.033 -14.835 4.229 -0.19 +0.07
+0.294
36.252
ATOM
7 S LIG d 1
-39.099 -13.045 4.553 -0.69 +0.00
-0.022
36.252
ATOM
8 O LIG d 1
-39.921 -15.619 4.553 -0.96 -0.14
-0.259
36.252
ATOM
9 C LIG d 1
-37.323 -10.220 4.109 -0.50 -0.01
+0.019
36.252
ATOM
10 C LIG d 1
-37.638 -9.892 5.499 -0.28 -0.01
+0.017
36.252
ATOM
11 C LIG d 1
-37.570 -10.718 6.702 -0.20 -0.00
+0.002
36.252

ATOM
36.252
ATOM
36.252
ATOM
36.252
ATOM
36.252
ATOM
36.252
ATOM
36.252
ATOM
36.252
ATOM
36.252
ATOM
36.252
ATOM
36.252
ATOM
36.252
ATOM
36.252
ATOM
36.252
ATOM
36.252
ATOM
36.252
TER
ENDMDL

12 C

LIG d

-38.037 -8.615

5.548 -0.25 -0.02

+0.060

13 C

LIG d

-37.925 -10.146

7.870 -0.15 +0.00

+0.000

14 C

LIG d

-38.365 -8.735

7.924 -0.14 -0.00

+0.002

15 C

LIG d

-38.424 -7.982

6.809 -0.17 -0.00

+0.017

16 N

LIG d

-37.994 -8.096

4.241 -0.19 +0.08

-0.324

17 C

LIG d

-38.344 -6.755

3.845 -0.17 -0.02

+0.131

18 C

LIG d

-37.546 -9.118

3.362 -0.41 -0.02

+0.076

19 C

LIG d

-37.382 -16.460

3.125 -0.48 +0.03

+0.117

20 C

LIG d

-36.639 -17.300

4.184 -0.33 +0.02

+0.051

21 C

LIG d

-36.474 -16.589

5.498 -0.31 -0.01

-0.020

22 C

LIG d

-37.418 -16.705

6.535 -0.22 -0.00

-0.004

23 C

LIG d

-37.226 -16.024

7.749 -0.15 +0.00

+0.000

24 C

LIG d

-36.088 -15.223

7.932 -0.11 +0.00

+0.000

25 C

LIG d

-35.142 -15.104

6.901 -0.24 +0.00

+0.000

26 C

LIG d

-35.336 -15.786

5.688 -0.22 +0.00

-0.004

AVSFLD: # AVS field file

AVSFLD: #
AVSFLD: # Created by AutoDock
AVSFLD: #
AVSFLD: ndim=2
# number of dimensions in the field
AVSFLD: nspace=1
# number of physical coordinates
AVSFLD: veclen=7
# vector size
AVSFLD: dim1=26
# atoms
AVSFLD: dim2=3
# conformations
AVSFLD: data=Real
# data type (byte,integer,Real,double)
AVSFLD: field=uniform
# field coordinate layout
AVSFLD: label= x y z vdW Elec q RMS
AVSFLD: variable 1 file = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dlg.
pdb filetype = ascii offset = 5 stride = 12
AVSFLD: variable 2 file = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dlg.
pdb filetype = ascii offset = 6 stride = 12
AVSFLD: variable 3 file = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dlg.
pdb filetype = ascii offset = 7 stride = 12
AVSFLD: variable 4 file = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dlg.
pdb filetype = ascii offset = 8 stride = 12
AVSFLD: variable 5 file = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dlg.
pdb filetype = ascii offset = 9 stride = 12
AVSFLD: variable 6 file = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dlg.
pdb filetype = ascii offset = 10 stride = 12
AVSFLD: variable 7 file = D:\AutoDock\interfata\rezultateautodock\1T2P_KKR1.dlg.
pdb filetype = ascii offset = 11 stride = 12

AVSFLD: # end of file

>>> Closing the docking parameter file (DPF)...
This docking finished at:
2:33 11" p.m., 04/08/2016
________________________________________________________________________________
D:\AutoDock\interfata\rezultateautodock\autodock4.exe: Successful Completion on
"DOCKINGWIN1"
Real= 9m 21.80s, CPU= 2m 07.70s, System= 0.53s
________________________________________________________________________________