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FMODB

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

Last updated: 2024-05-02

All entries: 37386

Number of unique PDB entries: 7781

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FMODB ID: Q11KY

Calculation Name: 7RMB-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: 5Z7

PDB ID: 7RMB

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-12-17

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptHLSideSolv
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water Waters within average of the temperature factors of receptor.
Procedure Auto-FMO protocol ver. 1.20200406
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 344
LigandCharge
Software ABINIT-MP
Total energy (hartree)
FMO2-HF: Electronic energy -4553442.938858
FMO2-HF: Nuclear repulsion 4424512.763031
FMO2-HF: Total energy -128930.175827
FMO2-MP2: Total energy -129284.887857


3D Structure
Snapshot
 
Ligand structure

5Z7

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.
-119.963-103.72689.562-31.960-73.838-0.057


Interactive mode: IFIE and PIEDA for fragment #344(A:401:5Z7)


Summations of interaction energy for fragment #344(A:401:5Z7)
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.
-119.963-103.72689.562-31.96-73.8380.057
Interaction energy analysis for fragmet #344(A:401:5Z7)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.063
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].
1A1SER0-0.0090.00133.889-0.006-0.0060.0000.0000.0000.000
2A2GLY0-0.036-0.02030.8160.0050.0050.0000.0000.0000.000
3A3PHE00.004-0.01125.0930.0030.0030.0000.0000.0000.000
4A4ARG10.9010.94023.263-0.237-0.2370.0000.0000.0000.000
5A5LYS10.8470.92217.712-0.317-0.3170.0000.0000.0000.000
6A6MET0-0.0330.00320.0170.0250.0250.0000.0000.0000.000
7A7ALA00.0220.01517.3550.0080.0080.0000.0000.0000.000
8A8PHE00.006-0.00719.086-0.048-0.0480.0000.0000.0000.000
9A9PRO00.002-0.00919.7860.0390.0390.0000.0000.0000.000
10A10SER00.024-0.02117.848-0.004-0.0040.0000.0000.0000.000
11A11GLY00.0230.02519.6990.0150.0150.0000.0000.0000.000
12A12LYS10.8300.88221.891-0.279-0.2790.0000.0000.0000.000
13A13VAL00.0440.02115.944-0.017-0.0170.0000.0000.0000.000
14A14GLU-1-0.813-0.86717.4550.5490.5490.0000.0000.0000.000
15A15GLY0-0.069-0.02418.5250.0000.0000.0000.0000.0000.000
16A16CYS0-0.028-0.01618.187-0.058-0.0580.0000.0000.0000.000
17A17MET0-0.0350.00911.897-0.035-0.0350.0000.0000.0000.000
18A18VAL0-0.011-0.00514.382-0.058-0.0580.0000.0000.0000.000
19A19GLN00.0080.00611.3080.2490.2490.0000.0000.0000.000
20A20VAL0-0.019-0.02010.659-0.113-0.1130.0000.0000.0000.000
21A21THR00.006-0.01710.139-0.011-0.0110.0000.0000.0000.000
22A22CYS0-0.062-0.0219.7070.2090.2090.0000.0000.0000.000
23A23GLY00.0190.01510.031-0.344-0.3440.0000.0000.0000.000
24A24THR0-0.003-0.0149.4430.2750.2750.0000.0000.0000.000
25A24THR0-0.0190.0104.867-0.229-0.2290.0000.0000.0000.000
26A25THR00.0140.0076.8430.2930.2930.0000.0000.0000.000
27A27LEU0-0.046-0.0104.2610.1140.3710.000-0.018-0.2380.000
28A28ASN0-0.023-0.0156.843-0.689-0.6890.0000.0000.0000.000
29A29GLY00.0130.0019.538-0.229-0.2290.0000.0000.0000.000
30A30LEU00.0020.00212.3890.0900.0900.0000.0000.0000.000
31A31TRP0-0.040-0.02815.361-0.063-0.0630.0000.0000.0000.000
32A32LEU00.0050.00218.6310.0210.0210.0000.0000.0000.000
33A33ASP-1-0.791-0.89121.5600.2000.2000.0000.0000.0000.000
34A33ASP-1-0.843-0.89923.6780.1390.1390.0000.0000.0000.000
35A35VAL0-0.020-0.00618.580-0.024-0.0240.0000.0000.0000.000
36A35VAL0-0.003-0.00614.4910.0330.0330.0000.0000.0000.000
37A37TYR00.0040.00414.473-0.046-0.0460.0000.0000.0000.000
38A38CYS00.0160.0029.5470.0600.0600.0000.0000.0000.000
39A39PRO00.0450.0306.0880.1140.1140.0000.0000.0000.000
40A40ARG10.8700.9106.728-1.948-1.860-0.001-0.002-0.0850.000
41A41HIS0-0.044-0.0432.659-6.418-1.2654.891-2.099-7.945-0.003
42A42VAL00.0180.0103.910-2.811-2.3240.004-0.058-0.4330.000
43A43ILE0-0.081-0.0426.416-0.086-0.0860.0000.0000.0000.000
44A44CYS0-0.068-0.0212.943-0.2880.0371.878-0.526-1.6770.004
45A45THR0-0.017-0.0285.148-1.288-1.206-0.001-0.006-0.0750.000
46A46SER00.031-0.0155.342-0.398-0.3980.0000.0000.0000.000
47A47GLU-1-0.941-0.9717.240-0.780-0.7800.0000.0000.0000.000
48A48ASP-1-0.827-0.8876.090-0.346-0.3460.0000.0000.0000.000
49A49MET0-0.009-0.0052.187-2.344-0.8954.307-1.454-4.3030.007
50A50LEU00.0280.0253.9561.8121.8750.1670.585-0.815-0.005
51A51ASN0-0.065-0.0436.6550.2120.248-0.001-0.001-0.0340.000
52A52PRO00.0430.0483.543-1.061-0.4390.143-0.144-0.622-0.002
53A53ASN0-0.002-0.0026.6240.0920.112-0.001-0.001-0.0180.000
54A54TYR00.025-0.0303.457-1.511-0.5880.791-0.506-1.209-0.005
55A55GLU-1-0.869-0.9399.3860.3440.3440.0000.0000.0000.000
56A56ASP-1-0.839-0.90712.8590.0060.0060.0000.0000.0000.000
57A57LEU0-0.059-0.0327.379-0.075-0.0750.0000.0000.0000.000
58A57LEU0-0.011-0.01011.439-0.143-0.1430.0000.0000.0000.000
59A59ILE0-0.022-0.00713.227-0.047-0.0470.0000.0000.0000.000
60A60ARG10.8300.91514.0620.0630.0630.0000.0000.0000.000
61A61LYS10.8680.9629.7890.6780.6780.0000.0000.0000.000
62A62SER00.003-0.02115.9260.0670.0670.0000.0000.0000.000
63A63ASN00.0090.00017.527-0.037-0.0370.0000.0000.0000.000
64A64HIS00.0250.01118.8030.0110.0110.0000.0000.0000.000
65A65ASN0-0.0200.00614.7420.0280.0280.0000.0000.0000.000
66A66PHE00.0070.00111.800-0.109-0.1090.0000.0000.0000.000
67A67LEU00.0000.00914.7670.0750.0750.0000.0000.0000.000
68A68VAL00.0400.01814.739-0.006-0.0060.0000.0000.0000.000
69A69GLN0-0.015-0.00415.967-0.034-0.0340.0000.0000.0000.000
70A70ALA00.0590.02816.6340.0760.0760.0000.0000.0000.000
71A71GLY00.0080.00017.928-0.024-0.0240.0000.0000.0000.000
72A72ASN0-0.038-0.02819.2130.0000.0000.0000.0000.0000.000
73A73VAL0-0.0060.00621.918-0.035-0.0350.0000.0000.0000.000
74A74GLN00.0120.00619.9360.0010.0010.0000.0000.0000.000
75A75LEU00.0050.00919.4640.0000.0000.0000.0000.0000.000
76A76ARG10.8870.93520.880-0.047-0.0470.0000.0000.0000.000
77A77VAL00.0350.01717.8400.0220.0220.0000.0000.0000.000
78A78ILE0-0.053-0.03621.281-0.022-0.0220.0000.0000.0000.000
79A79GLY0-0.003-0.00721.6030.0030.0030.0000.0000.0000.000
80A80HIS10.8740.94216.1810.0410.0410.0000.0000.0000.000
81A81SER0-0.033-0.00117.3140.0090.0090.0000.0000.0000.000
82A82MET00.0060.01511.1730.0230.0230.0000.0000.0000.000
83A83GLN0-0.039-0.01014.381-0.042-0.0420.0000.0000.0000.000
84A84ASN0-0.015-0.00713.3620.0200.0200.0000.0000.0000.000
85A85CYS0-0.020-0.0108.0230.0920.0920.0000.0000.0000.000
86A86VAL00.0010.0089.315-0.016-0.0160.0000.0000.0000.000
87A87LEU0-0.020-0.01411.1700.0040.0040.0000.0000.0000.000
88A88LYS10.9230.96913.150-0.250-0.2500.0000.0000.0000.000
89A89LEU0-0.006-0.01913.935-0.029-0.0290.0000.0000.0000.000
90A90LYS10.8500.92317.803-0.092-0.0920.0000.0000.0000.000
91A91VAL00.001-0.01519.805-0.033-0.0330.0000.0000.0000.000
92A92ASP-1-0.868-0.93422.5780.0660.0660.0000.0000.0000.000
93A93THR0-0.0280.00024.8730.0020.0020.0000.0000.0000.000
94A94ALA00.013-0.00824.5230.0100.0100.0000.0000.0000.000
95A95ASN0-0.022-0.01721.525-0.022-0.0220.0000.0000.0000.000
96A96PRO00.0080.01024.8730.0040.0040.0000.0000.0000.000
97A97LYS10.8910.94422.935-0.298-0.2980.0000.0000.0000.000
98A98THR00.0180.01023.9500.0320.0320.0000.0000.0000.000
99A99PRO0-0.028-0.00222.536-0.020-0.0200.0000.0000.0000.000
100A100LYS10.8720.91625.503-0.214-0.2140.0000.0000.0000.000
101A101TYR0-0.058-0.04522.2010.0290.0290.0000.0000.0000.000
102A102LYS10.8610.92423.098-0.292-0.2920.0000.0000.0000.000
103A103PHE0-0.0040.00519.3990.0350.0350.0000.0000.0000.000
104A104VAL0-0.002-0.00220.233-0.028-0.0280.0000.0000.0000.000
105A105ARG10.8270.89015.068-0.386-0.3860.0000.0000.0000.000
106A106ILE0-0.026-0.00415.541-0.030-0.0300.0000.0000.0000.000
107A107GLN00.0620.03519.3730.0070.0070.0000.0000.0000.000
108A108PRO00.0150.00418.3460.0240.0240.0000.0000.0000.000
109A109GLY00.0270.01618.634-0.025-0.0250.0000.0000.0000.000
110A110GLN00.0090.02119.6830.0070.0070.0000.0000.0000.000
111A111THR0-0.003-0.02017.2430.0350.0350.0000.0000.0000.000
112A112PHE0-0.0210.00411.581-0.025-0.0250.0000.0000.0000.000
113A113SER00.0360.02515.2190.0120.0120.0000.0000.0000.000
114A114VAL00.0060.0068.6870.0040.0040.0000.0000.0000.000
115A115LEU00.003-0.00112.099-0.076-0.0760.0000.0000.0000.000
116A116ALA00.0080.0128.4940.1450.1450.0000.0000.0000.000
117A117CYS0-0.044-0.0108.764-0.414-0.4140.0000.0000.0000.000
118A118TYR00.004-0.0145.7180.7410.7410.0000.0000.0000.000
119A119ASN0-0.020-0.0048.397-0.248-0.2480.0000.0000.0000.000
120A120GLY00.0180.01210.317-0.272-0.2720.0000.0000.0000.000
121A121SER0-0.091-0.04012.094-0.168-0.1680.0000.0000.0000.000
122A122PRO00.001-0.02912.6460.1910.1910.0000.0000.0000.000
123A123SER0-0.031-0.00611.637-0.137-0.1370.0000.0000.0000.000
124A124GLY00.0220.00912.987-0.131-0.1310.0000.0000.0000.000
125A125VAL0-0.026-0.01012.9150.1230.1230.0000.0000.0000.000
126A126TYR0-0.0050.0057.189-0.128-0.1280.0000.0000.0000.000
127A127GLN00.0080.00513.8290.1060.1060.0000.0000.0000.000
128A128CYS0-0.059-0.01111.8720.0550.0550.0000.0000.0000.000
129A129ALA00.0390.01314.086-0.021-0.0210.0000.0000.0000.000
130A130MET0-0.0070.02812.7020.0460.0460.0000.0000.0000.000
131A131ARG10.7320.82713.479-0.268-0.2680.0000.0000.0000.000
132A132PRO00.0190.01915.9450.0170.0170.0000.0000.0000.000
133A133ASN0-0.0080.02014.5460.0590.0590.0000.0000.0000.000
134A134PHE0-0.009-0.00814.902-0.016-0.0160.0000.0000.0000.000
135A135THR0-0.012-0.00410.1140.0030.0030.0000.0000.0000.000
136A136ILE00.0220.0077.798-0.016-0.0160.0000.0000.0000.000
137A137LYS10.9470.9738.5580.0370.0370.0000.0000.0000.000
138A138GLY00.0450.0386.914-0.080-0.0800.0000.0000.0000.000
139A139SER0-0.007-0.0116.411-0.590-0.5900.0000.0000.0000.000
140A140PHE0-0.004-0.0072.606-1.051-0.0512.727-1.069-2.6580.011
141A141LEU00.0510.0392.729-8.388-5.2941.221-1.291-3.0230.000
142A142ASN00.004-0.0082.250-8.011-2.7375.693-4.062-6.9050.012
143A143GLY00.0150.0121.882-3.022-8.7539.222-0.120-3.3720.026
144A144SER00.0290.0173.058-5.878-3.2240.580-0.805-2.4280.002
145A145CYS0-0.0350.0042.287-9.605-9.6648.195-2.422-5.7150.012
146A146GLY00.0530.0094.7040.0940.2260.000-0.020-0.1120.000
147A147SER0-0.048-0.0216.924-0.185-0.1850.0000.0000.0000.000
148A148VAL00.0130.0058.714-0.101-0.1010.0000.0000.0000.000
149A149GLY0-0.033-0.02411.5390.1000.1000.0000.0000.0000.000
150A150PHE0-0.032-0.03313.260-0.104-0.1040.0000.0000.0000.000
151A151ASN00.0310.00317.024-0.007-0.0070.0000.0000.0000.000
152A152ILE0-0.040-0.00820.240-0.002-0.0020.0000.0000.0000.000
153A153ASP-1-0.848-0.91323.4270.2390.2390.0000.0000.0000.000
154A154TYR00.005-0.00726.681-0.011-0.0110.0000.0000.0000.000
155A155ASP-1-0.771-0.87428.5930.2270.2270.0000.0000.0000.000
156A156CYS0-0.075-0.02925.3430.0020.0020.0000.0000.0000.000
157A157VAL00.0010.00820.0710.0110.0110.0000.0000.0000.000
158A158SER0-0.029-0.02421.647-0.027-0.0270.0000.0000.0000.000
159A159PHE00.0300.00416.3170.0350.0350.0000.0000.0000.000
160A160CYS00.0210.01115.217-0.037-0.0370.0000.0000.0000.000
161A161TYR0-0.0030.0206.561-0.308-0.3080.0000.0000.0000.000
162A162MET00.0270.0349.4340.0000.0000.0000.0000.0000.000
163A163HIS0-0.027-0.0161.804-11.760-15.57311.767-4.141-3.8120.040
164A163HIS00.0050.0064.885-0.120-0.1200.0000.0000.0000.000
165A165MET0-0.011-0.0052.458-8.718-5.2561.822-1.527-3.756-0.012
166A166GLU-1-0.835-0.8841.828-23.336-21.87910.884-5.457-6.883-0.049
167A167LEU00.0100.0124.337-2.307-1.9750.004-0.082-0.2550.000
168A168PRO00.0380.0037.282-0.317-0.3170.0000.0000.0000.000
169A169THR0-0.049-0.0299.5900.0740.0740.0000.0000.0000.000
170A170GLY00.0380.0366.2390.3520.3520.0000.0000.0000.000
171A171VAL0-0.053-0.0026.5830.3180.3180.0000.0000.0000.000
172A172HIS0-0.047-0.0342.7190.1371.8711.013-0.861-1.8860.008
173A173ALA00.0450.0175.985-0.360-0.3600.0000.0000.0000.000
174A174GLY00.0360.0057.138-0.174-0.1740.0000.0000.0000.000
175A175THR0-0.040-0.0039.054-0.006-0.0060.0000.0000.0000.000
176A176ASP-1-0.721-0.82811.6070.4800.4800.0000.0000.0000.000
177A177LEU0-0.003-0.01514.0720.0150.0150.0000.0000.0000.000
178A178GLU-1-0.873-0.89716.3600.2890.2890.0000.0000.0000.000
179A179GLY00.008-0.00412.351-0.008-0.0080.0000.0000.0000.000
180A180ASN0-0.030-0.02811.8740.1210.1210.0000.0000.0000.000
181A181PHE00.0590.0145.381-0.0750.009-0.001-0.002-0.0810.000
182A182TYR0-0.058-0.00211.340-0.078-0.0780.0000.0000.0000.000
183A183GLY00.0800.02712.034-0.010-0.0100.0000.0000.0000.000
184A184PRO0-0.079-0.03212.6550.0580.0580.0000.0000.0000.000
185A185PHE0-0.034-0.0197.664-0.085-0.0850.0000.0000.0000.000
186A186VAL00.0160.0056.7710.0480.0480.0000.0000.0000.000
187A187ASP-1-0.694-0.7892.9471.6812.1741.263-0.428-1.3280.002
188A188ARG10.9040.9282.942-1.232-1.4224.224-0.620-3.414-0.008
189A189GLN0-0.0090.0122.801-5.491-2.8563.2760.479-6.390-0.003
190A190THR0-0.022-0.0204.687-1.671-1.4720.007-0.015-0.1910.000
191A191ALA0-0.008-0.0037.283-0.396-0.3960.0000.0000.0000.000
192A192GLN00.0020.0035.126-0.0300.059-0.001-0.001-0.0870.000
193A193ALA00.016-0.00210.041-0.314-0.3140.0000.0000.0000.000
194A193ALA00.0060.00812.7240.1230.1230.0000.0000.0000.000
195A195GLY00.0120.00714.440-0.026-0.0260.0000.0000.0000.000
196A196THR0-0.011-0.00917.211-0.022-0.0220.0000.0000.0000.000
197A197ASP-1-0.846-0.92416.3120.1410.1410.0000.0000.0000.000
198A198THR0-0.036-0.03518.835-0.018-0.0180.0000.0000.0000.000
199A198THR0-0.022-0.01020.5450.0180.0180.0000.0000.0000.000
200A200ILE0-0.020-0.01418.745-0.003-0.0030.0000.0000.0000.000
201A201THR00.009-0.03223.2080.0050.0050.0000.0000.0000.000
202A202VAL00.0390.01226.008-0.002-0.0020.0000.0000.0000.000
203A203ASN00.0000.00321.249-0.007-0.0070.0000.0000.0000.000
204A204VAL00.0050.02125.0030.0010.0010.0000.0000.0000.000
205A205LEU0-0.013-0.00926.689-0.004-0.0040.0000.0000.0000.000
206A206ALA00.0260.02127.108-0.004-0.0040.0000.0000.0000.000
207A207TRP0-0.011-0.01225.773-0.007-0.0070.0000.0000.0000.000
208A208LEU00.0070.00127.930-0.005-0.0050.0000.0000.0000.000
209A209TYR0-0.009-0.03431.222-0.005-0.0050.0000.0000.0000.000
210A210ALA00.0240.01629.219-0.003-0.0030.0000.0000.0000.000
211A210ALA00.000-0.00331.006-0.003-0.0030.0000.0000.0000.000
212A212VAL0-0.0050.01232.401-0.006-0.0060.0000.0000.0000.000
213A213ILE0-0.0280.00433.453-0.006-0.0060.0000.0000.0000.000
214A214ASN0-0.060-0.04131.822-0.001-0.0010.0000.0000.0000.000
215A215GLY0-0.0020.00934.931-0.002-0.0020.0000.0000.0000.000
216A216ASP-1-0.860-0.93633.1070.0920.0920.0000.0000.0000.000
217A217ARG10.9280.93236.092-0.082-0.0820.0000.0000.0000.000
218A218TRP0-0.069-0.03933.184-0.008-0.0080.0000.0000.0000.000
219A219PHE00.0210.00934.133-0.005-0.0050.0000.0000.0000.000
220A220LEU0-0.0170.00537.559-0.001-0.0010.0000.0000.0000.000
221A221ASN00.0140.00539.753-0.005-0.0050.0000.0000.0000.000
222A222ARG10.9270.95042.744-0.049-0.0490.0000.0000.0000.000
223A223PHE0-0.048-0.01043.168-0.001-0.0010.0000.0000.0000.000
224A224THR00.0260.00442.4900.0020.0020.0000.0000.0000.000
225A224THR0-0.045-0.01238.606-0.006-0.0060.0000.0000.0000.000
226A225THR0-0.003-0.04341.6590.0040.0040.0000.0000.0000.000
227A227LEU00.0560.01535.346-0.001-0.0010.0000.0000.0000.000
228A228ASN0-0.006-0.01037.3150.0040.0040.0000.0000.0000.000
229A229ASP-1-0.830-0.87638.7780.0470.0470.0000.0000.0000.000
230A230PHE0-0.005-0.00531.693-0.003-0.0030.0000.0000.0000.000
231A231ASN00.0190.00033.6470.0000.0000.0000.0000.0000.000
232A232LEU0-0.0120.01134.060-0.003-0.0030.0000.0000.0000.000
233A233VAL0-0.014-0.00934.323-0.006-0.0060.0000.0000.0000.000
234A234ALA00.003-0.00530.508-0.004-0.0040.0000.0000.0000.000
235A235MET00.0500.02030.059-0.002-0.0020.0000.0000.0000.000
236A236LYS10.8910.96430.330-0.009-0.0090.0000.0000.0000.000
237A237TYR0-0.060-0.04629.000-0.012-0.0120.0000.0000.0000.000
238A238ASN0-0.038-0.01422.6690.0020.0020.0000.0000.0000.000
239A239TYR00.009-0.01024.9200.0130.0130.0000.0000.0000.000
240A240GLU-1-0.857-0.87923.9900.1170.1170.0000.0000.0000.000
241A241PRO0-0.0280.00726.800-0.003-0.0030.0000.0000.0000.000
242A242LEU0-0.003-0.00929.5970.0110.0110.0000.0000.0000.000
243A243THR00.0270.00231.192-0.008-0.0080.0000.0000.0000.000
244A244GLN00.000-0.03033.621-0.002-0.0020.0000.0000.0000.000
245A245ASP-1-0.891-0.94330.9970.1550.1550.0000.0000.0000.000
246A246HIS00.0280.00728.313-0.004-0.0040.0000.0000.0000.000
247A247VAL0-0.032-0.01231.9160.0020.0020.0000.0000.0000.000
248A248ASP-1-0.823-0.90935.2350.1100.1100.0000.0000.0000.000
249A249ILE0-0.026-0.00229.3820.0030.0030.0000.0000.0000.000
250A250LEU0-0.051-0.02930.2900.0050.0050.0000.0000.0000.000
251A251GLY00.0310.02633.514-0.004-0.0040.0000.0000.0000.000
252A252PRO0-0.013-0.02134.619-0.006-0.0060.0000.0000.0000.000
253A253LEU00.0220.01530.678-0.002-0.0020.0000.0000.0000.000
254A254SER0-0.051-0.02635.426-0.007-0.0070.0000.0000.0000.000
255A255ALA0-0.009-0.01438.268-0.006-0.0060.0000.0000.0000.000
256A256GLN0-0.045-0.01335.980-0.001-0.0010.0000.0000.0000.000
257A257THR0-0.040-0.04036.793-0.004-0.0040.0000.0000.0000.000
258A258GLY0-0.0120.00939.960-0.005-0.0050.0000.0000.0000.000
259A259ILE0-0.0230.00238.869-0.006-0.0060.0000.0000.0000.000
260A260ALA00.0580.06239.3530.0070.0070.0000.0000.0000.000
261A261VAL00.0640.02635.025-0.002-0.0020.0000.0000.0000.000
262A262LEU00.002-0.00437.280-0.001-0.0010.0000.0000.0000.000
263A263ASP-1-0.805-0.90039.4160.0670.0670.0000.0000.0000.000
264A264MET0-0.0230.00334.155-0.005-0.0050.0000.0000.0000.000
265A265CYS0-0.061-0.03234.9780.0000.0000.0000.0000.0000.000
266A266ALA00.0220.01736.055-0.004-0.0040.0000.0000.0000.000
267A267SER0-0.017-0.01336.330-0.005-0.0050.0000.0000.0000.000
268A268LEU00.0020.00329.864-0.003-0.0030.0000.0000.0000.000
269A269LYS10.8570.91533.659-0.048-0.0480.0000.0000.0000.000
270A270GLU-1-0.844-0.91435.7600.0350.0350.0000.0000.0000.000
271A271LEU0-0.019-0.00832.043-0.005-0.0050.0000.0000.0000.000
272A271LEU0-0.045-0.01529.187-0.005-0.0050.0000.0000.0000.000
273A273GLN0-0.055-0.02232.622-0.004-0.0040.0000.0000.0000.000
274A274ASN0-0.064-0.03235.654-0.009-0.0090.0000.0000.0000.000
275A275GLY00.0120.02632.208-0.004-0.0040.0000.0000.0000.000
276A276MET0-0.019-0.02128.6420.0040.0040.0000.0000.0000.000
277A277ASN0-0.052-0.02633.199-0.001-0.0010.0000.0000.0000.000
278A278GLY00.0210.00832.6050.0000.0000.0000.0000.0000.000
279A279ARG10.9090.98133.576-0.051-0.0510.0000.0000.0000.000
280A280THR00.009-0.00129.328-0.001-0.0010.0000.0000.0000.000
281A281ILE0-0.026-0.00529.540-0.003-0.0030.0000.0000.0000.000
282A282LEU00.0070.00928.0260.0080.0080.0000.0000.0000.000
283A283GLY0-0.0100.00527.2930.0130.0130.0000.0000.0000.000
284A284SER0-0.0180.00524.5210.0010.0010.0000.0000.0000.000
285A285ALA00.034-0.00225.520-0.006-0.0060.0000.0000.0000.000
286A286LEU0-0.048-0.01921.666-0.014-0.0140.0000.0000.0000.000
287A286LEU00.0090.00325.3270.0140.0140.0000.0000.0000.000
288A288GLU-1-0.761-0.86220.2400.2510.2510.0000.0000.0000.000
289A289ASP-1-0.728-0.81519.7630.1790.1790.0000.0000.0000.000
290A290GLU-1-0.771-0.86615.3240.4240.4240.0000.0000.0000.000
291A291PHE0-0.024-0.01919.5940.0420.0420.0000.0000.0000.000
292A292THR0-0.024-0.01621.875-0.031-0.0310.0000.0000.0000.000
293A293PRO00.0600.00224.276-0.002-0.0020.0000.0000.0000.000
294A294PHE00.0240.01925.061-0.006-0.0060.0000.0000.0000.000
295A295ASP-1-0.703-0.79621.8620.3350.3350.0000.0000.0000.000
296A296VAL00.0400.01425.226-0.001-0.0010.0000.0000.0000.000
297A296VAL00.0290.02228.064-0.006-0.0060.0000.0000.0000.000
298A298ARG10.8600.93022.427-0.319-0.3190.0000.0000.0000.000
299A299GLN0-0.051-0.04124.379-0.012-0.0120.0000.0000.0000.000
300A300CYS0-0.058-0.01928.819-0.009-0.0090.0000.0000.0000.000
301A301SER0-0.046-0.02232.107-0.012-0.0120.0000.0000.0000.000
302A302GLY00.0010.01732.019-0.007-0.0070.0000.0000.0000.000
303A303VAL0-0.025-0.01629.586-0.007-0.0070.0000.0000.0000.000
304A304THR0-0.046-0.01129.4350.0130.0130.0000.0000.0000.000
305A305PHE0-0.019-0.02026.8170.0020.0020.0000.0000.0000.000
306A306GLN-1-0.829-0.88429.4620.2390.2390.0000.0000.0000.000
307A511HOH0-0.004-0.0087.4930.0770.0770.0000.0000.0000.000
308A514HOH0-0.022-0.02120.6580.0080.0080.0000.0000.0000.000
309A517HOH0-0.016-0.02022.3560.0030.0030.0000.0000.0000.000
310A519HOH00.007-0.0061.694-7.178-14.98014.802-4.313-2.6870.033
311A520HOH0-0.021-0.01420.3450.0010.0010.0000.0000.0000.000
312A522HOH00.001-0.0046.6200.1540.1540.0000.0000.0000.000
313A523HOH0-0.009-0.01238.934-0.003-0.0030.0000.0000.0000.000
314A526HOH0-0.043-0.0426.000-0.208-0.2080.0000.0000.0000.000
315A530HOH0-0.041-0.05012.9890.0210.0210.0000.0000.0000.000
316A531HOH00.002-0.0056.222-0.484-0.4840.0000.0000.0000.000
317A533HOH0-0.029-0.03619.9540.0100.0100.0000.0000.0000.000
318A536HOH0-0.061-0.04621.327-0.013-0.0130.0000.0000.0000.000
319A539HOH0-0.022-0.01914.407-0.027-0.0270.0000.0000.0000.000
320A540HOH0-0.008-0.02318.2840.0100.0100.0000.0000.0000.000
321A541HOH0-0.027-0.03411.2520.0230.0230.0000.0000.0000.000
322A546HOH0-0.023-0.04223.7450.0100.0100.0000.0000.0000.000
323A547HOH0-0.062-0.05222.628-0.003-0.0030.0000.0000.0000.000
324A548HOH0-0.037-0.0317.3780.0920.0920.0000.0000.0000.000
325A549HOH00.001-0.00512.5690.0420.0420.0000.0000.0000.000
326A552HOH0-0.007-0.0202.728-5.541-3.8790.687-0.969-1.379-0.013
327A553HOH0-0.040-0.03121.3340.0050.0050.0000.0000.0000.000
328A557HOH0-0.005-0.00327.7010.0030.0030.0000.0000.0000.000
329A560HOH0-0.027-0.02818.047-0.004-0.0040.0000.0000.0000.000
330A566HOH0-0.013-0.00823.435-0.001-0.0010.0000.0000.0000.000
331A568HOH0-0.006-0.00624.6940.0020.0020.0000.0000.0000.000
332A570HOH0-0.017-0.01522.265-0.014-0.0140.0000.0000.0000.000
333A571HOH00.001-0.00313.8400.0090.0090.0000.0000.0000.000
334A575HOH00.0370.01418.8890.0120.0120.0000.0000.0000.000
335A576HOH0-0.004-0.01320.0530.0010.0010.0000.0000.0000.000
336A580HOH0-0.008-0.00716.9290.0170.0170.0000.0000.0000.000
337A581HOH0-0.030-0.0395.547-0.437-0.4110.000-0.004-0.0220.000
338A583HOH00.000-0.00520.332-0.013-0.0130.0000.0000.0000.000
339A590HOH0-0.011-0.00721.082-0.016-0.0160.0000.0000.0000.000
340A592HOH0-0.017-0.01416.6320.0160.0160.0000.0000.0000.000
341A596HOH00.002-0.00422.662-0.007-0.0070.0000.0000.0000.000
342A613HOH00.0520.02521.204-0.001-0.0010.0000.0000.0000.000
343A617HOH0-0.012-0.01019.0850.0100.0100.0000.0000.0000.000