FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2024-07-23

All entries: 37450

Number of unique PDB entries: 7783

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FMODB ID: KRJ13

Calculation Name: 3Q5H-B-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: methyl (2-{(r)-(3-chlorophenyl)[(3r)-1-({(2s)-1-(methylamino)-3-[(3r)-tetrahydro-2h-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate

ligand 3-letter code: RX6

PDB ID: 3Q5H

Chain ID: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptH
Protonation MOE:Protonate 3D (modified ligand charge)
Complement MOE:Homology Modeling
Water No
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 331
LigandResidueName RX6
LigandFragmentNumber 331
LigandCharge
Software MIZUHO/ABINIT-MP 3.0
Total energy (hartree)
FMO2-HF: Electronic energy -5262681.875462
FMO2-HF: Nuclear repulsion 5131331.220805
FMO2-HF: Total energy -131350.654658
FMO2-MP2: Total energy -131730.098162


3D Structure
Snapshot
 
Ligand structure

RX6

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy
"
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-164.604-132.123113.936-48.174-98.2420.127


Interactive mode: IFIE and PIEDA for fragment #331(B:335:RX6 )


Summations of interaction energy for fragment #331(B:335:RX6 )
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-164.604-132.123113.936-48.174-98.242-0.127
Interaction energy analysis for fragmet #331(B:335:RX6 )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.127 / q_NPA : -0.046
Distance from base fragment(s) [Å]
Dist
Interaction energy by IFIE and PIEDA
[kcal/mol]
| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >
Fragment charge [e]
FCHARGE q_Mulliken
q_NPA q(I=>J)
Residue
Res #    RES   
Sort
Graph Options
X Axis Label
Y Axis Max Y Axis Min
Display   
frag_NumFragment number. ChainChain species. Res #Residue number. RES3-letter code of amino acid residue, ligand and solvent molecule. FCHARGEFormal charge [e]. q_MullikenFragment charge evaluated by Mulliken charge [e]. q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. DISTDistance from Ligand [Å]. TotalIFIE at MP2 level [kcal/mol]. ESElectro static interaction energy by PIEDA [kcal/mol]. EXExchange-repulsion energy by PIEDA [kcal/mol]. CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. DI(MP2)Dispersion energy by PIEDA [kcal/mol]. q(I=>J)Charge transfer value from I to J fragmens [e].
1B2SER 10.7700.88117.8030.8320.8320.0000.0000.0000.000
2B3SER 00.0660.03015.279-0.076-0.0760.0000.0000.0000.000
3B4VAL 0-0.0080.00411.4720.0820.0820.0000.0000.0000.000
4B5ILE 00.0230.01111.583-0.090-0.0900.0000.0000.0000.000
5B6LEU 0-0.057-0.0405.746-0.070-0.0700.0000.0000.0000.000
6B7THR 0-0.010-0.0038.772-0.068-0.0680.0000.0000.0000.000
7B8ASN 0-0.028-0.0016.8160.7390.7390.0000.0000.0000.000
8B9TYR 00.0450.0115.640-0.253-0.2530.0000.0000.0000.000
9B10MET 00.001-0.0076.920-0.235-0.2350.0000.0000.0000.000
10B11ASP -1-0.738-0.8416.360-1.404-1.4040.0000.0000.0000.000
11B12THR 0-0.111-0.0674.304-1.498-1.0540.000-0.057-0.3870.000
12B13GLN 00.0050.0062.243-8.671-4.7817.203-4.190-6.9030.003
13B14TYR 00.0090.0171.980-8.335-11.1268.293-0.922-4.5790.023
14B15TYR 0-0.041-0.0403.818-1.181-0.4630.013-0.146-0.5830.000
15B16GLY 00.0280.0066.341-0.017-0.0170.0000.0000.0000.000
16B17GLU -1-0.943-0.95910.025-0.630-0.6300.0000.0000.0000.000
17B18ILE 0-0.032-0.00811.531-0.085-0.0850.0000.0000.0000.000
18B19GLY 00.0200.00814.4100.0990.0990.0000.0000.0000.000
19B20ILE 0-0.027-0.02613.015-0.052-0.0520.0000.0000.0000.000
20B21GLY 00.0370.02717.5490.0590.0590.0000.0000.0000.000
21B22THR 0-0.131-0.03221.096-0.009-0.0090.0000.0000.0000.000
22B23PRO 00.0880.00524.5620.0240.0240.0000.0000.0000.000
23B24PRO 0-0.0210.00120.3640.0010.0010.0000.0000.0000.000
24B25GLN 00.010-0.00417.7640.0140.0140.0000.0000.0000.000
25B26THR 00.0030.00715.399-0.052-0.0520.0000.0000.0000.000
26B27PHE 0-0.060-0.04610.9980.0740.0740.0000.0000.0000.000
27B28LYS 10.8600.9288.8930.2550.2550.0000.0000.0000.000
28B29VAL 0-0.031-0.0297.143-0.034-0.0340.0000.0000.0000.000
29B30VAL 00.0480.0412.370-1.727-0.3173.113-0.923-3.6010.001
30B31PHE 00.0110.0035.129-0.605-0.422-0.001-0.008-0.1740.000
31B32ASP -1-0.705-0.8302.069-28.277-27.1608.335-3.825-5.627-0.043
32B33THR 0-0.028-0.0174.7610.4800.655-0.001-0.009-0.1650.000
33B34GLY 00.0260.0192.7660.5531.7820.469-0.641-1.0570.005
34B35SER 0-0.100-0.0672.615-0.0591.4581.173-0.838-1.852-0.014
35B36SER 00.003-0.0174.264-0.0740.0040.001-0.026-0.0530.000
36B37ASN 00.0220.0047.7270.4000.4000.0000.0000.0000.000
37B38VAL 00.0230.0197.632-0.643-0.6430.0000.0000.0000.000
38B39TRP 0-0.040-0.0063.7000.2140.7420.005-0.067-0.4650.000
39B40VAL 00.0360.0247.970-0.249-0.2490.0000.0000.0000.000
40B41PRO 00.0230.0129.2950.1460.1460.0000.0000.0000.000
41B42SER 0-0.009-0.02711.398-0.081-0.0810.0000.0000.0000.000
42B43SER 0-0.003-0.02915.0260.0620.0620.0000.0000.0000.000
43B44LYS 10.8900.95318.223-0.013-0.0130.0000.0000.0000.000
44B52CYS 0-0.047-0.00710.254-0.015-0.0150.0000.0000.0000.000
45B46SER 0-0.001-0.00516.692-0.037-0.0370.0000.0000.0000.000
46B47ARG 11.0301.00516.780-0.110-0.1100.0000.0000.0000.000
47B48LEU 0-0.038-0.02016.6470.0150.0150.0000.0000.0000.000
48B49TYR 0-0.049-0.03711.942-0.006-0.0060.0000.0000.0000.000
49B50THR 00.007-0.00511.8240.0220.0220.0000.0000.0000.000
50B51ALA 00.0580.0268.292-0.135-0.1350.0000.0000.0000.000
51B53VAL 0-0.087-0.04012.842-0.099-0.0990.0000.0000.0000.000
52B54TYR 0-0.107-0.0569.809-0.064-0.0640.0000.0000.0000.000
53B55HIS 0-0.006-0.0036.730-0.181-0.1810.0000.0000.0000.000
54B56LYS 10.8290.92411.8160.3140.3140.0000.0000.0000.000
55B57LEU 0-0.019-0.01112.888-0.011-0.0110.0000.0000.0000.000
56B58PHE 0-0.0120.00214.898-0.069-0.0690.0000.0000.0000.000
57B59ASP -1-0.795-0.87716.5160.0120.0120.0000.0000.0000.000
58B60ALA 0-0.032-0.02320.127-0.028-0.0280.0000.0000.0000.000
59B61SER 0-0.136-0.08421.5230.0050.0050.0000.0000.0000.000
60B62ASP -1-0.909-0.94922.510-0.148-0.1480.0000.0000.0000.000
61B63SER 0-0.022-0.02122.296-0.028-0.0280.0000.0000.0000.000
62B64SER 0-0.053-0.02024.3540.0220.0220.0000.0000.0000.000
63B65SER 0-0.099-0.05524.081-0.002-0.0020.0000.0000.0000.000
64B66TYR 0-0.021-0.01319.009-0.009-0.0090.0000.0000.0000.000
65B67LYS 10.8270.90121.8730.2720.2720.0000.0000.0000.000
66B68HIS 0-0.0130.01120.304-0.025-0.0250.0000.0000.0000.000
67B69ASN 0-0.020-0.01720.502-0.015-0.0150.0000.0000.0000.000
68B70GLY 0-0.0130.00420.5940.0220.0220.0000.0000.0000.000
69B71THR 0-0.042-0.04119.3620.0550.0550.0000.0000.0000.000
70B72GLU -1-0.926-0.95417.3940.3530.3530.0000.0000.0000.000
71B73LEU 00.0090.00210.838-0.054-0.0540.0000.0000.0000.000
72B74THR 0-0.067-0.05510.6410.1400.1400.0000.0000.0000.000
73B75LEU 00.0110.0246.387-0.152-0.1520.0000.0000.0000.000
74B76ARG 10.8530.9147.376-1.538-1.5380.0000.0000.0000.000
75B77TYR 00.0260.0162.447-4.879-1.3664.190-1.546-6.156-0.007
76B78SER 0-0.005-0.0281.675-18.905-23.00615.564-6.331-5.1320.042
77B79THR 0-0.016-0.0022.045-15.260-11.5717.955-3.592-8.0520.028
78B80GLY 00.0140.0054.549-2.445-2.1290.000-0.034-0.2810.000
79B81THR 0-0.082-0.0416.207-0.071-0.0710.0000.0000.0000.000
80B82VAL 00.0430.0324.7100.1190.262-0.001-0.004-0.1390.000
81B83SER 0-0.009-0.0407.499-0.246-0.2460.0000.0000.0000.000
82B84GLY 00.0260.02010.927-0.022-0.0220.0000.0000.0000.000
83B85PHE 0-0.0250.00713.6480.0280.0280.0000.0000.0000.000
84B86LEU 0-0.0090.00514.863-0.090-0.0900.0000.0000.0000.000
85B87SER 0-0.028-0.04916.8800.0800.0800.0000.0000.0000.000
86B88GLN 0-0.013-0.00917.819-0.019-0.0190.0000.0000.0000.000
87B89ASP -1-0.698-0.83219.029-0.273-0.2730.0000.0000.0000.000
88B90ILE 0-0.041-0.02419.719-0.056-0.0560.0000.0000.0000.000
89B91ILE 00.0200.00913.970-0.012-0.0120.0000.0000.0000.000
90B92THR 0-0.073-0.02717.8790.0070.0070.0000.0000.0000.000
91B93VAL 00.0500.00813.926-0.064-0.0640.0000.0000.0000.000
92B94GLY 00.0660.03816.530-0.018-0.0180.0000.0000.0000.000
93B95GLY 0-0.019-0.00617.7280.0430.0430.0000.0000.0000.000
94B96ILE 0-0.018-0.02418.2450.0100.0100.0000.0000.0000.000
95B97THR 00.0310.01520.312-0.032-0.0320.0000.0000.0000.000
96B98VAL 00.0010.00618.2860.0300.0300.0000.0000.0000.000
97B99THR 00.0000.01219.791-0.033-0.0330.0000.0000.0000.000
98B100GLN 00.0370.02514.4810.0450.0450.0000.0000.0000.000
99B101MET 00.0000.00617.3840.0810.0810.0000.0000.0000.000
100B102PHE 0-0.039-0.02412.597-0.157-0.1570.0000.0000.0000.000
101B103GLY 00.0330.01111.7970.1510.1510.0000.0000.0000.000
102B104GLU -1-0.707-0.80511.637-0.209-0.2090.0000.0000.0000.000
103B105VAL 0-0.030-0.0138.4780.1050.1050.0000.0000.0000.000
104B106THR 0-0.009-0.03411.8040.0050.0050.0000.0000.0000.000
105B107GLU -1-0.804-0.86311.1911.4041.4040.0000.0000.0000.000
106B108MET 00.0510.0226.8260.1200.1200.0000.0000.0000.000
107B109PRO 0-0.027-0.0077.577-0.310-0.3100.0000.0000.0000.000
108B110ALA 00.020-0.0077.5850.3340.3340.0000.0000.0000.000
109B111LEU 0-0.0160.0216.104-0.317-0.3170.0000.0000.0000.000
110B112PRO 00.028-0.0052.737-1.948-1.3132.782-0.813-2.6050.005
111B113PHE 00.0740.0112.995-5.425-2.2350.755-1.172-2.773-0.011
112B114MET 0-0.0160.0084.897-0.784-0.6620.000-0.006-0.1160.000
113B115LEU 0-0.089-0.0312.947-0.796-0.0280.080-0.130-0.7190.000
114B116ALA 00.0210.0142.941-4.790-2.5350.435-0.956-1.734-0.006
115B117GLU -1-0.772-0.8404.598-0.171-0.0140.000-0.020-0.1380.000
116B118PHE 0-0.009-0.0162.261-5.361-1.6753.973-1.500-6.159-0.010
117B119ASP -1-0.761-0.8626.9590.0260.0260.0000.0000.0000.000
118B120GLY 00.015-0.0115.1920.4210.4210.0000.0000.0000.000
119B121VAL 0-0.048-0.0162.329-1.644-0.8501.217-0.327-1.685-0.003
120B122VAL 00.016-0.0015.0870.8690.954-0.001-0.007-0.0770.000
121B123GLY 0-0.0030.0106.565-0.831-0.8310.0000.0000.0000.000
122B124MET 0-0.053-0.0326.9441.0181.0180.0000.0000.0000.000
123B125GLY 00.0290.0367.3310.4010.4010.0000.0000.0000.000
124B126PHE 0-0.048-0.0188.2370.1620.1620.0000.0000.0000.000
125B127ILE 00.0260.01110.5560.0000.0000.0000.0000.0000.000
126B128GLU -1-0.807-0.91713.081-0.527-0.5270.0000.0000.0000.000
127B129GLN 0-0.019-0.0126.1680.4150.4150.0000.0000.0000.000
128B130ALA 0-0.0060.0228.9300.0150.0150.0000.0000.0000.000
129B131ILE 00.0010.0039.2210.2520.2520.0000.0000.0000.000
130B132GLY 00.023-0.00211.920-0.108-0.1080.0000.0000.0000.000
131B133ARG 10.7640.86412.5250.2100.2100.0000.0000.0000.000
132B134VAL 0-0.0220.00013.719-0.008-0.0080.0000.0000.0000.000
133B135THR 00.0100.01013.516-0.126-0.1260.0000.0000.0000.000
134B136PRO 00.0450.04111.1130.0150.0150.0000.0000.0000.000
135B137ILE 00.0260.01412.5690.1520.1520.0000.0000.0000.000
136B138PHE 00.021-0.00313.6980.1380.1380.0000.0000.0000.000
137B139ASP -1-0.717-0.85614.473-0.963-0.9630.0000.0000.0000.000
138B140ASN 0-0.022-0.01716.6510.1940.1940.0000.0000.0000.000
139B141ILE 0-0.0010.01217.1050.0940.0940.0000.0000.0000.000
140B142ILE 0-0.0100.00317.9350.0540.0540.0000.0000.0000.000
141B143SER 0-0.082-0.03821.4320.0730.0730.0000.0000.0000.000
142B144GLN 0-0.052-0.03723.1230.0460.0460.0000.0000.0000.000
143B145GLY 00.0020.01424.816-0.029-0.0290.0000.0000.0000.000
144B146VAL 0-0.049-0.03821.7160.0250.0250.0000.0000.0000.000
145B147LEU 0-0.036-0.00819.602-0.062-0.0620.0000.0000.0000.000
146B148LYS 10.8150.90720.1660.7600.7600.0000.0000.0000.000
147B149GLU -1-0.798-0.88522.247-0.463-0.4630.0000.0000.0000.000
148B150ASP -1-0.834-0.91819.467-0.680-0.6800.0000.0000.0000.000
149B151VAL 0-0.060-0.04117.215-0.072-0.0720.0000.0000.0000.000
150B152PHE 0-0.0080.00010.8690.0250.0250.0000.0000.0000.000
151B153SER 00.017-0.00712.229-0.006-0.0060.0000.0000.0000.000
152B154PHE 00.0130.0015.3520.0490.0490.0000.0000.0000.000
153B155TYR 0-0.028-0.0349.4120.0370.0370.0000.0000.0000.000
154B156TYR 0-0.061-0.0572.439-0.5310.8611.394-0.874-1.912-0.004
155B157ASN 00.0720.0527.804-0.025-0.0250.0000.0000.0000.000
156B158ARG 10.7320.8408.3300.9060.9060.0000.0000.0000.000
157B159ASP -1-0.881-0.96710.019-0.506-0.5060.0000.0000.0000.000
158B160SER 0-0.123-0.03911.296-0.002-0.0020.0000.0000.0000.000
159B161GLU -1-0.790-0.90714.716-0.429-0.4290.0000.0000.0000.000
160B162ASN 0-0.084-0.04817.6580.0460.0460.0000.0000.0000.000
161B163SER 0-0.013-0.00117.691-0.017-0.0170.0000.0000.0000.000
162B164GLN 0-0.067-0.05418.3860.0040.0040.0000.0000.0000.000
163B165SER 0-0.005-0.01215.4850.0010.0010.0000.0000.0000.000
164B166LEU 0-0.0150.00313.728-0.031-0.0310.0000.0000.0000.000
165B167GLY 00.0660.03810.032-0.053-0.0530.0000.0000.0000.000
166B168GLY 00.0710.0168.005-0.070-0.0700.0000.0000.0000.000
167B169GLN 0-0.072-0.0329.0900.1940.1940.0000.0000.0000.000
168B170ILE 00.0150.0287.129-0.197-0.1970.0000.0000.0000.000
169B171VAL 0-0.044-0.01510.8190.2000.2000.0000.0000.0000.000
170B172LEU 00.0410.01312.921-0.058-0.0580.0000.0000.0000.000
171B173GLY 00.0490.00915.7710.1190.1190.0000.0000.0000.000
172B174GLY 0-0.015-0.01717.3990.1070.1070.0000.0000.0000.000
173B175SER 0-0.034-0.01316.380-0.153-0.1530.0000.0000.0000.000
174B176ASP -1-0.762-0.85816.069-0.623-0.6230.0000.0000.0000.000
175B177PRO 00.0020.00717.612-0.025-0.0250.0000.0000.0000.000
176B178GLN 0-0.076-0.04518.4160.0810.0810.0000.0000.0000.000
177B179HIS 0-0.019-0.01714.1860.0400.0400.0000.0000.0000.000
178B180TYR 0-0.040-0.00315.040-0.075-0.0750.0000.0000.0000.000
179B181GLU -1-0.895-0.93117.056-0.445-0.4450.0000.0000.0000.000
180B182GLY 00.0090.00319.529-0.025-0.0250.0000.0000.0000.000
181B183ASN 0-0.050-0.03721.871-0.019-0.0190.0000.0000.0000.000
182B184PHE 00.0230.01115.157-0.002-0.0020.0000.0000.0000.000
183B185HIS 0-0.0360.00219.0730.0500.0500.0000.0000.0000.000
184B186TYR 0-0.021-0.03518.131-0.030-0.0300.0000.0000.0000.000
185B187ILE 0-0.033-0.01617.0720.0850.0850.0000.0000.0000.000
186B188ASN 0-0.042-0.02718.517-0.051-0.0510.0000.0000.0000.000
187B189LEU 0-0.0320.00213.2640.0100.0100.0000.0000.0000.000
188B190ILE 0-0.025-0.01615.7070.0560.0560.0000.0000.0000.000
189B191LYS 10.7670.88910.826-0.242-0.2420.0000.0000.0000.000
190B192THR 00.0560.04013.927-0.059-0.0590.0000.0000.0000.000
191B193GLY 0-0.014-0.00611.0080.1080.1080.0000.0000.0000.000
192B194VAL 0-0.010-0.0206.723-0.289-0.2890.0000.0000.0000.000
193B195TRP 00.008-0.0108.3430.3200.3200.0000.0000.0000.000
194B196GLN 0-0.013-0.0059.504-0.072-0.0720.0000.0000.0000.000
195B197ILE 00.0280.01311.9020.0200.0200.0000.0000.0000.000
196B198GLN 00.015-0.01114.8330.1430.1430.0000.0000.0000.000
197B199MET 0-0.0190.00814.420-0.148-0.1480.0000.0000.0000.000
198B200LYS 10.7950.87918.0410.0580.0580.0000.0000.0000.000
199B201GLY 00.0730.03019.5990.0050.0050.0000.0000.0000.000
200B202VAL 0-0.0010.01915.732-0.051-0.0510.0000.0000.0000.000
201B203SER 00.005-0.00119.0490.0750.0750.0000.0000.0000.000
202B204VAL 00.0400.02521.312-0.054-0.0540.0000.0000.0000.000
203B205GLY 00.0250.02422.5840.0210.0210.0000.0000.0000.000
204B206SER 00.029-0.00323.3450.0060.0060.0000.0000.0000.000
205B207SER 0-0.056-0.03125.7040.0300.0300.0000.0000.0000.000
206B208THR 0-0.083-0.04222.5910.0020.0020.0000.0000.0000.000
207B209LEU 0-0.034-0.00622.3760.0120.0120.0000.0000.0000.000
208B210LEU 00.0350.00916.0700.0460.0460.0000.0000.0000.000
209B215CYS 0-0.131-0.02915.6750.0120.0120.0000.0000.0000.000
210B212GLU -1-0.805-0.90219.5530.2060.2060.0000.0000.0000.000
211B213ASP -1-0.904-0.94423.2950.1200.1200.0000.0000.0000.000
212B214GLY 0-0.019-0.03720.766-0.053-0.0530.0000.0000.0000.000
213B216LEU 00.0290.02313.160-0.109-0.1090.0000.0000.0000.000
214B217ALA 00.0250.01311.2920.1820.1820.0000.0000.0000.000
215B218LEU 0-0.020-0.0165.388-0.136-0.1360.0000.0000.0000.000
216B219VAL 00.0120.0078.061-0.006-0.0060.0000.0000.0000.000
217B220ASP -1-0.796-0.9122.338-4.618-5.6547.962-2.248-4.678-0.031
218B221THR 00.011-0.0173.745-1.490-1.1090.003-0.067-0.3160.000
219B222GLY 00.0750.0572.425-2.8380.0344.169-2.510-4.531-0.011
220B223ALA 0-0.0380.0251.763-33.809-39.57528.447-10.049-12.632-0.090
221B224SER 0-0.012-0.0322.212-5.3670.0552.667-2.020-6.068-0.013
222B225TYR 0-0.029-0.0123.321-0.5190.8410.029-0.172-1.2180.000
223B226ILE 00.0010.0265.8890.1850.1850.0000.0000.0000.000
224B227SER 0-0.011-0.0145.6580.7060.7060.0000.0000.0000.000
225B228GLY 00.0850.0297.787-0.269-0.2690.0000.0000.0000.000
226B229SER 00.0290.0279.4440.3410.3410.0000.0000.0000.000
227B230THR 00.015-0.03511.476-0.257-0.2570.0000.0000.0000.000
228B231SER 00.0210.01612.700-0.134-0.1340.0000.0000.0000.000
229B232SER 0-0.036-0.02212.991-0.202-0.2020.0000.0000.0000.000
230B233ILE 00.000-0.01310.102-0.177-0.1770.0000.0000.0000.000
231B234GLU -1-0.966-0.97613.5640.5080.5080.0000.0000.0000.000
232B235LYS 10.8550.92516.868-0.340-0.3400.0000.0000.0000.000
233B236LEU 00.0240.02212.908-0.086-0.0860.0000.0000.0000.000
234B237MET 0-0.084-0.02114.058-0.100-0.1000.0000.0000.0000.000
235B238GLU -1-0.870-0.92017.9290.1690.1690.0000.0000.0000.000
236B239ALA 00.000-0.00819.062-0.048-0.0480.0000.0000.0000.000
237B240LEU 00.0220.00915.579-0.053-0.0530.0000.0000.0000.000
238B241GLY 0-0.0270.01019.378-0.039-0.0390.0000.0000.0000.000
239B242ALA 0-0.047-0.02116.2770.0290.0290.0000.0000.0000.000
240B243LYS 10.8250.88217.468-0.063-0.0630.0000.0000.0000.000
241B244LYS 10.8730.92911.213-0.677-0.6770.0000.0000.0000.000
242B245ARG 10.7290.82512.9080.4610.4610.0000.0000.0000.000
243B246LEU 00.0010.00013.5950.0860.0860.0000.0000.0000.000
244B247PHE 00.010-0.0019.4340.1360.1360.0000.0000.0000.000
245B248ASP -1-0.696-0.8029.393-0.222-0.2220.0000.0000.0000.000
246B249TYR 00.0460.0099.1370.0880.0880.0000.0000.0000.000
247B250VAL 0-0.041-0.01412.239-0.183-0.1830.0000.0000.0000.000
248B251VAL 00.0650.04615.2540.0860.0860.0000.0000.0000.000
249B252LYS 10.8250.88818.7150.0720.0720.0000.0000.0000.000
250B290CYS 0-0.079-0.02416.299-0.046-0.0460.0000.0000.0000.000
251B254ASN 00.0530.01421.419-0.018-0.0180.0000.0000.0000.000
252B255GLU -1-0.793-0.87822.011-0.117-0.1170.0000.0000.0000.000
253B256GLY 00.0150.02219.346-0.009-0.0090.0000.0000.0000.000
254B257PRO 00.0500.00319.452-0.032-0.0320.0000.0000.0000.000
255B258THR 0-0.097-0.05221.0940.0040.0040.0000.0000.0000.000
256B259LEU 0-0.0120.01317.4760.0270.0270.0000.0000.0000.000
257B260PRO 00.0260.00920.175-0.042-0.0420.0000.0000.0000.000
258B261ASP -1-0.797-0.93218.390-0.553-0.5530.0000.0000.0000.000
259B262ILE 0-0.062-0.03117.3870.0600.0600.0000.0000.0000.000
260B263SER 0-0.032-0.03017.399-0.096-0.0960.0000.0000.0000.000
261B264PHE 00.0330.01313.9340.0600.0600.0000.0000.0000.000
262B265HIS 0-0.031-0.01017.455-0.059-0.0590.0000.0000.0000.000
263B266LEU 00.0250.01514.4860.0650.0650.0000.0000.0000.000
264B267GLY 00.0120.00018.705-0.026-0.0260.0000.0000.0000.000
265B268GLY 0-0.033-0.01720.807-0.006-0.0060.0000.0000.0000.000
266B269LYS 10.8360.91220.5130.4260.4260.0000.0000.0000.000
267B270GLU -1-0.806-0.87820.337-0.237-0.2370.0000.0000.0000.000
268B271TYR 0-0.025-0.01415.053-0.045-0.0450.0000.0000.0000.000
269B272THR 0-0.020-0.01716.269-0.015-0.0150.0000.0000.0000.000
270B273LEU 0-0.0110.01911.654-0.071-0.0710.0000.0000.0000.000
271B274THR 0-0.021-0.02915.5040.0860.0860.0000.0000.0000.000
272B275SER 0-0.018-0.02415.264-0.102-0.1020.0000.0000.0000.000
273B276ALA 00.0240.01515.122-0.075-0.0750.0000.0000.0000.000
274B277ASP -1-0.737-0.82812.083-0.869-0.8690.0000.0000.0000.000
275B278TYR 0-0.003-0.00910.557-0.196-0.1960.0000.0000.0000.000
276B279VAL 0-0.0380.00812.179-0.009-0.0090.0000.0000.0000.000
277B280PHE 00.0350.0348.576-0.038-0.0380.0000.0000.0000.000
278B281GLN 0-0.008-0.02114.5370.0880.0880.0000.0000.0000.000
279B282GLU -1-0.716-0.80814.322-0.528-0.5280.0000.0000.0000.000
280B283SER 0-0.042-0.05117.1740.1010.1010.0000.0000.0000.000
281B284TYR 00.0980.02720.621-0.030-0.0300.0000.0000.0000.000
282B285SER 0-0.0220.00123.3500.0330.0330.0000.0000.0000.000
283B286SER 00.0550.01324.158-0.011-0.0110.0000.0000.0000.000
284B287LYS 10.8820.94126.2350.0710.0710.0000.0000.0000.000
285B288LYS 10.8010.89117.1660.3860.3860.0000.0000.0000.000
286B289LEU 00.0280.02318.039-0.003-0.0030.0000.0000.0000.000
287B291THR 00.0250.0019.8590.0710.0710.0000.0000.0000.000
288B292LEU 0-0.0120.00011.731-0.022-0.0220.0000.0000.0000.000
289B293ALA 00.0020.0058.478-0.114-0.1140.0000.0000.0000.000
290B294ILE 0-0.004-0.0157.915-0.189-0.1890.0000.0000.0000.000
291B295HIS 0-0.007-0.0302.618-4.964-3.5791.235-0.480-2.139-0.004
292B296ALA 00.0060.0026.6200.0530.0530.0000.0000.0000.000
293B297MET 00.0110.0123.016-0.9931.6260.373-0.978-2.0140.009
294B298ASP -1-0.820-0.8746.9111.7131.7130.0000.0000.0000.000
295B299ILE 0-0.025-0.0035.6270.0700.0700.0000.0000.0000.000
296B300PRO 00.0510.0247.595-0.722-0.7220.0000.0000.0000.000
297B301PRO 0-0.0030.0079.088-0.024-0.0240.0000.0000.0000.000
298B302PRO 00.0050.0029.5700.1890.1890.0000.0000.0000.000
299B303THR 00.0690.0234.613-0.507-0.430-0.001-0.003-0.0730.000
300B304GLY 00.0050.0268.048-0.218-0.2180.0000.0000.0000.000
301B305PRO 0-0.055-0.0319.839-0.190-0.1900.0000.0000.0000.000
302B306THR 0-0.058-0.0637.977-0.362-0.3620.0000.0000.0000.000
303B307TRP 00.0760.0329.8580.4550.4550.0000.0000.0000.000
304B308ALA 0-0.0190.0065.4940.0340.0340.0000.0000.0000.000
305B309LEU 0-0.031-0.0237.4780.0170.0170.0000.0000.0000.000
306B310GLY 00.0780.0454.786-0.349-0.280-0.001-0.010-0.0590.000
307B311ALA 00.005-0.0062.2870.5270.3402.102-0.630-1.2850.004
308B312THR 0-0.064-0.0504.0190.5490.6920.005-0.043-0.1050.000
309B313PHE 0-0.019-0.0117.2140.4360.4360.0000.0000.0000.000
310B314ILE 0-0.017-0.0194.9640.1990.1990.0000.0000.0000.000
311B315ARG 10.8280.9335.4351.9321.9320.0000.0000.0000.000
312B316LYS 10.8100.9208.6960.8860.8860.0000.0000.0000.000
313B317PHE 0-0.029-0.01910.6990.2010.2010.0000.0000.0000.000
314B318TYR 00.0770.03610.542-0.231-0.2310.0000.0000.0000.000
315B319THR 0-0.019-0.0249.6730.1130.1130.0000.0000.0000.000
316B320GLU -1-0.771-0.84611.683-0.917-0.9170.0000.0000.0000.000
317B321PHE 00.003-0.0058.7390.0150.0150.0000.0000.0000.000
318B322ASP -1-0.735-0.85114.703-0.642-0.6420.0000.0000.0000.000
319B323ARG 10.7930.86513.5370.9550.9550.0000.0000.0000.000
320B324ARG 10.8360.92217.1620.5560.5560.0000.0000.0000.000
321B325ASN 0-0.118-0.08020.7940.1100.1100.0000.0000.0000.000
322B326ASN 0-0.042-0.02317.2730.0100.0100.0000.0000.0000.000
323B327ARG 10.7860.88917.7260.8140.8140.0000.0000.0000.000
324B328ILE 00.0520.02812.566-0.113-0.1130.0000.0000.0000.000
325B329GLY 0-0.013-0.01914.8350.1680.1680.0000.0000.0000.000
326B330PHE 0-0.0020.01411.060-0.109-0.1090.0000.0000.0000.000
327B331ALA 00.0130.02114.9640.1250.1250.0000.0000.0000.000
328B332LEU 0-0.025-0.00514.950-0.089-0.0890.0000.0000.0000.000
329B333ALA 00.004-0.00912.1510.0110.0110.0000.0000.0000.000
330B334ARG 0-0.0020.01814.212-0.140-0.1400.0000.0000.0000.000