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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: ZYY7N

Calculation Name: 7RMZ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: 5ZJ

PDB ID: 7RMZ

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 346
LigandCharge
Software ABINIT-MP
Total energy (hartree)
FMO2-HF: Electronic energy -4554462.680386
FMO2-HF: Nuclear repulsion 4427616.835801
FMO2-HF: Total energy -126845.844585
FMO2-MP2: Total energy -127201.275533


3D Structure
Snapshot
 
Ligand structure

5ZJ

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.
-128.500-104.94782.760-37.034-69.273-0.136


Interactive mode: IFIE and PIEDA for fragment #346(A:401:5ZJ)


Summations of interaction energy for fragment #346(A:401:5ZJ)
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.
-128.5-104.94782.76-37.034-69.2730.136
Interaction energy analysis for fragmet #346(A:401:5ZJ)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.135 / q_NPA : 0.066
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].
1A1SER0-0.020-0.02334.300-0.002-0.0020.0000.0000.0000.000
2A2GLY0-0.024-0.00230.8260.0040.0040.0000.0000.0000.000
3A3PHE00.006-0.00325.1290.0050.0050.0000.0000.0000.000
4A4ARG10.9000.94123.334-0.226-0.2260.0000.0000.0000.000
5A5LYS10.8460.92017.716-0.322-0.3220.0000.0000.0000.000
6A6MET0-0.0290.00220.2170.0210.0210.0000.0000.0000.000
7A7ALA00.0210.01517.3860.0080.0080.0000.0000.0000.000
8A8PHE0-0.004-0.00719.156-0.051-0.0510.0000.0000.0000.000
9A9PRO00.010-0.00519.8660.0370.0370.0000.0000.0000.000
10A10SER00.018-0.02317.940-0.003-0.0030.0000.0000.0000.000
11A11GLY00.0310.02919.7680.0150.0150.0000.0000.0000.000
12A12LYS10.8320.89121.957-0.299-0.2990.0000.0000.0000.000
13A13VAL00.0290.01515.975-0.016-0.0160.0000.0000.0000.000
14A14GLU-1-0.802-0.86217.4070.5200.5200.0000.0000.0000.000
15A15GLY0-0.0320.00118.365-0.007-0.0070.0000.0000.0000.000
16A16CYS0-0.024-0.01418.300-0.065-0.0650.0000.0000.0000.000
17A17MET0-0.0230.01511.945-0.033-0.0330.0000.0000.0000.000
18A18VAL0-0.010-0.00414.356-0.062-0.0620.0000.0000.0000.000
19A19GLN00.0060.00411.2510.1980.1980.0000.0000.0000.000
20A20VAL0-0.014-0.01710.716-0.077-0.0770.0000.0000.0000.000
21A21THR00.006-0.02010.063-0.079-0.0790.0000.0000.0000.000
22A22CYS0-0.052-0.0139.7530.2730.2730.0000.0000.0000.000
23A23GLY00.0210.01710.007-0.382-0.3820.0000.0000.0000.000
24A24THR0-0.007-0.0169.4370.2920.2920.0000.0000.0000.000
25A24THR0-0.0260.0064.799-0.494-0.396-0.001-0.004-0.0930.000
26A25THR00.0200.0116.8140.4210.4210.0000.0000.0000.000
27A27LEU0-0.069-0.0184.313-0.0860.1720.000-0.017-0.2400.000
28A28ASN0-0.019-0.0136.782-0.635-0.6350.0000.0000.0000.000
29A29GLY00.0190.0069.470-0.212-0.2120.0000.0000.0000.000
30A30LEU00.0000.00112.3880.0900.0900.0000.0000.0000.000
31A31TRP0-0.039-0.02115.420-0.061-0.0610.0000.0000.0000.000
32A32LEU0-0.005-0.00318.6730.0200.0200.0000.0000.0000.000
33A33ASP-1-0.790-0.89221.5810.2170.2170.0000.0000.0000.000
34A33ASP-1-0.839-0.89323.7510.1490.1490.0000.0000.0000.000
35A35VAL0-0.017-0.00518.740-0.022-0.0220.0000.0000.0000.000
36A35VAL0-0.005-0.00814.5950.0310.0310.0000.0000.0000.000
37A37TYR00.0140.00714.597-0.035-0.0350.0000.0000.0000.000
38A38CYS00.0180.0039.6730.0460.0460.0000.0000.0000.000
39A39PRO00.0450.0276.2160.1430.1430.0000.0000.0000.000
40A40ARG10.8670.9065.930-2.411-2.4110.0000.0000.0000.000
41A41HIS0-0.058-0.0432.597-7.334-1.1064.186-2.546-7.8680.011
42A42VAL00.0130.0073.859-2.972-2.4380.004-0.101-0.4370.000
43A43ILE0-0.070-0.0356.393-0.111-0.1110.0000.0000.0000.000
44A44CYS0-0.077-0.0202.310-0.710-0.1711.982-0.905-1.6160.009
45A45THR0-0.032-0.0365.097-1.656-1.558-0.001-0.004-0.0930.000
46A46SER00.025-0.0185.506-0.241-0.2410.0000.0000.0000.000
47A47GLU-1-0.933-0.9697.227-0.649-0.6490.0000.0000.0000.000
48A48ASP-1-0.823-0.8825.3170.0660.0660.0000.0000.0000.000
49A49MET0-0.030-0.0132.524-3.671-0.2652.439-1.791-4.0540.018
50A50LEU00.0120.0233.4951.7352.1480.024-0.101-0.3350.000
51A51ASN0-0.044-0.0416.1470.3210.3210.0000.0000.0000.000
52A52PRO00.0310.0493.690-1.054-0.6390.006-0.101-0.3200.000
53A53ASN00.0110.0056.573-0.068-0.0680.0000.0000.0000.000
54A54TYR00.036-0.0212.748-1.836-0.6870.284-0.529-0.9030.003
55A55GLU-1-0.888-0.9499.1540.6530.6530.0000.0000.0000.000
56A56ASP-1-0.842-0.90312.1960.1540.1540.0000.0000.0000.000
57A57LEU0-0.038-0.0266.700-0.106-0.1060.0000.0000.0000.000
58A57LEU0-0.029-0.02010.841-0.187-0.1870.0000.0000.0000.000
59A59ILE0-0.0140.00612.624-0.077-0.0770.0000.0000.0000.000
60A60ARG10.7820.88113.158-0.180-0.1800.0000.0000.0000.000
61A61LYS10.8720.9609.7620.6230.6230.0000.0000.0000.000
62A62SER00.006-0.01115.5620.0630.0630.0000.0000.0000.000
63A63ASN00.0430.00917.550-0.039-0.0390.0000.0000.0000.000
64A64HIS0-0.011-0.00218.732-0.040-0.0400.0000.0000.0000.000
65A65ASN0-0.0050.01314.7880.0190.0190.0000.0000.0000.000
66A66PHE00.0130.00411.806-0.141-0.1410.0000.0000.0000.000
67A67LEU0-0.0070.00814.7920.0900.0900.0000.0000.0000.000
68A68VAL00.0420.01814.725-0.026-0.0260.0000.0000.0000.000
69A69GLN0-0.016-0.00515.927-0.037-0.0370.0000.0000.0000.000
70A70ALA00.0540.02916.5900.0680.0680.0000.0000.0000.000
71A71GLY00.0060.00017.966-0.017-0.0170.0000.0000.0000.000
72A72ASN0-0.022-0.01819.398-0.021-0.0210.0000.0000.0000.000
73A73VAL0-0.0120.00122.118-0.033-0.0330.0000.0000.0000.000
74A74GLN0-0.001-0.00220.0960.0020.0020.0000.0000.0000.000
75A75LEU0-0.008-0.00319.5460.0080.0080.0000.0000.0000.000
76A76ARG10.8720.92120.922-0.039-0.0390.0000.0000.0000.000
77A77VAL00.0400.02117.8970.0290.0290.0000.0000.0000.000
78A78ILE0-0.077-0.04721.339-0.018-0.0180.0000.0000.0000.000
79A79GLY0-0.005-0.01121.5230.0100.0100.0000.0000.0000.000
80A80HIS0-0.029-0.01315.896-0.003-0.0030.0000.0000.0000.000
81A81SER0-0.0330.00216.6500.0200.0200.0000.0000.0000.000
82A82MET00.0090.01910.6230.0470.0470.0000.0000.0000.000
83A83GLN0-0.017-0.01213.471-0.053-0.0530.0000.0000.0000.000
84A84ASN0-0.023-0.01012.4810.0260.0260.0000.0000.0000.000
85A85CYS0-0.024-0.0137.4610.1310.1310.0000.0000.0000.000
86A86VAL0-0.0040.0048.471-0.037-0.0370.0000.0000.0000.000
87A87LEU0-0.020-0.01110.6620.0220.0220.0000.0000.0000.000
88A88LYS10.8970.95212.345-0.333-0.3330.0000.0000.0000.000
89A89LEU00.006-0.01013.968-0.021-0.0210.0000.0000.0000.000
90A90LYS10.8350.91517.907-0.116-0.1160.0000.0000.0000.000
91A91VAL00.009-0.01219.943-0.036-0.0360.0000.0000.0000.000
92A92ASP-1-0.846-0.91522.7210.0500.0500.0000.0000.0000.000
93A93THR0-0.031-0.00525.0130.0040.0040.0000.0000.0000.000
94A94ALA00.022-0.00624.6150.0100.0100.0000.0000.0000.000
95A95ASN0-0.005-0.00621.506-0.026-0.0260.0000.0000.0000.000
96A96PRO00.0080.00624.8550.0080.0080.0000.0000.0000.000
97A97LYS10.7810.87722.334-0.271-0.2710.0000.0000.0000.000
98A98THR00.0160.01423.9680.0320.0320.0000.0000.0000.000
99A99PRO0-0.0220.00322.642-0.020-0.0200.0000.0000.0000.000
100A100LYS10.8590.90925.577-0.225-0.2250.0000.0000.0000.000
101A101TYR0-0.056-0.04222.2800.0280.0280.0000.0000.0000.000
102A102LYS10.8540.91623.121-0.329-0.3290.0000.0000.0000.000
103A103PHE00.0030.01119.4400.0330.0330.0000.0000.0000.000
104A104VAL0-0.003-0.00520.339-0.029-0.0290.0000.0000.0000.000
105A105ARG10.8240.89115.357-0.495-0.4950.0000.0000.0000.000
106A106ILE0-0.031-0.00415.572-0.036-0.0360.0000.0000.0000.000
107A107GLN00.0500.02019.3880.0200.0200.0000.0000.0000.000
108A108PRO00.014-0.00318.4000.0220.0220.0000.0000.0000.000
109A109GLY00.0230.01718.697-0.029-0.0290.0000.0000.0000.000
110A110GLN00.0170.02319.6990.0000.0000.0000.0000.0000.000
111A111THR0-0.043-0.03717.2960.0380.0380.0000.0000.0000.000
112A112PHE0-0.016-0.00111.645-0.019-0.0190.0000.0000.0000.000
113A113SER00.0310.01815.2080.0100.0100.0000.0000.0000.000
114A114VAL00.0040.0088.7080.0100.0100.0000.0000.0000.000
115A115LEU00.0050.00212.119-0.080-0.0800.0000.0000.0000.000
116A116ALA00.0130.0158.4780.1460.1460.0000.0000.0000.000
117A117CYS0-0.045-0.0108.811-0.442-0.4420.0000.0000.0000.000
118A118TYR0-0.007-0.0225.6810.7650.7650.0000.0000.0000.000
119A119ASN0-0.013-0.0078.418-0.367-0.3670.0000.0000.0000.000
120A120GLY00.0250.01210.305-0.246-0.2460.0000.0000.0000.000
121A121SER0-0.067-0.02412.054-0.155-0.1550.0000.0000.0000.000
122A122PRO0-0.022-0.03112.5610.2000.2000.0000.0000.0000.000
123A123SER0-0.037-0.00911.697-0.142-0.1420.0000.0000.0000.000
124A124GLY00.0220.00912.986-0.129-0.1290.0000.0000.0000.000
125A125VAL0-0.023-0.01112.9690.1270.1270.0000.0000.0000.000
126A126TYR0-0.0150.0017.240-0.136-0.1360.0000.0000.0000.000
127A127GLN00.0130.00313.9420.1070.1070.0000.0000.0000.000
128A128CYS0-0.065-0.01411.9110.0480.0480.0000.0000.0000.000
129A129ALA00.0390.01214.095-0.018-0.0180.0000.0000.0000.000
130A130MET00.0040.02912.7300.0520.0520.0000.0000.0000.000
131A131ARG10.6870.79713.520-0.301-0.3010.0000.0000.0000.000
132A132PRO00.0230.00915.9760.0270.0270.0000.0000.0000.000
133A133ASN0-0.0150.02114.5690.0690.0690.0000.0000.0000.000
134A134PHE0-0.008-0.00714.913-0.010-0.0100.0000.0000.0000.000
135A135THR0-0.0040.00010.0980.0150.0150.0000.0000.0000.000
136A136ILE00.0090.0027.816-0.027-0.0270.0000.0000.0000.000
137A137LYS10.8760.9408.623-0.178-0.1780.0000.0000.0000.000
138A138GLY00.0270.0286.922-0.062-0.0620.0000.0000.0000.000
139A139SER0-0.011-0.0126.464-0.610-0.6100.0000.0000.0000.000
140A140PHE0-0.006-0.0072.601-1.059-0.0832.816-1.093-2.7000.011
141A141LEU00.0540.0412.746-8.263-5.1391.242-1.314-3.0530.001
142A142ASN00.001-0.0082.280-9.731-4.0075.562-4.178-7.1080.009
143A143GLY00.0320.0201.904-3.337-8.1478.394-0.173-3.4100.026
144A144SER00.0180.0152.964-5.777-3.0210.643-0.871-2.5280.003
145A145CYS0-0.035-0.0012.226-9.740-10.2148.780-2.579-5.7260.013
146A146GLY00.0510.0094.691-0.0420.0920.000-0.023-0.1110.000
147A147SER0-0.054-0.0256.912-0.220-0.2200.0000.0000.0000.000
148A148VAL00.0170.0088.725-0.085-0.0850.0000.0000.0000.000
149A149GLY0-0.038-0.02611.6000.0950.0950.0000.0000.0000.000
150A150PHE0-0.030-0.03313.315-0.104-0.1040.0000.0000.0000.000
151A151ASN00.0490.01617.0680.0020.0020.0000.0000.0000.000
152A152ILE0-0.0160.00120.295-0.004-0.0040.0000.0000.0000.000
153A153ASP-1-0.778-0.85623.5210.3140.3140.0000.0000.0000.000
154A154TYR0-0.016-0.01826.776-0.012-0.0120.0000.0000.0000.000
155A155ASP-1-0.781-0.89728.6410.2340.2340.0000.0000.0000.000
156A156CYS0-0.071-0.01725.4390.0020.0020.0000.0000.0000.000
157A157VAL0-0.0030.00720.1090.0100.0100.0000.0000.0000.000
158A158SER0-0.036-0.04321.675-0.022-0.0220.0000.0000.0000.000
159A159PHE00.021-0.00116.3410.0360.0360.0000.0000.0000.000
160A160CYS00.0190.00815.285-0.038-0.0380.0000.0000.0000.000
161A161TYR0-0.0130.0136.586-0.308-0.3080.0000.0000.0000.000
162A162MET00.0270.0319.433-0.019-0.0190.0000.0000.0000.000
163A163HIS0-0.018-0.0131.792-12.067-16.07911.924-4.171-3.7410.041
164A163HIS0-0.0010.0015.210-0.494-0.139-0.001-0.017-0.3360.000
165A165MET0-0.025-0.0062.613-7.454-4.5431.471-1.184-3.197-0.005
166A166GLU-1-0.817-0.8791.826-23.211-21.98510.946-5.446-6.726-0.047
167A167LEU00.0110.0134.345-2.522-2.1810.004-0.078-0.2660.000
168A168PRO00.0390.0027.323-0.350-0.3500.0000.0000.0000.000
169A169THR0-0.049-0.0299.6530.0360.0360.0000.0000.0000.000
170A170GLY00.0390.0386.1670.3420.3420.0000.0000.0000.000
171A171VAL0-0.0350.0096.6160.3770.3770.0000.0000.0000.000
172A172HIS0-0.059-0.0422.768-0.0211.7860.798-0.842-1.7640.007
173A173ALA00.0420.0136.026-0.385-0.3850.0000.0000.0000.000
174A174GLY00.0300.0017.153-0.106-0.1060.0000.0000.0000.000
175A175THR0-0.039-0.0089.366-0.010-0.0100.0000.0000.0000.000
176A176ASP-1-0.725-0.83211.8930.5780.5780.0000.0000.0000.000
177A177LEU00.001-0.01514.3560.0250.0250.0000.0000.0000.000
178A178GLU-1-0.864-0.88916.4580.3550.3550.0000.0000.0000.000
179A179GLY00.0030.00012.1960.0020.0020.0000.0000.0000.000
180A180ASN0-0.018-0.01711.6800.1700.1700.0000.0000.0000.000
181A181PHE00.0400.0025.682-0.090-0.017-0.001-0.001-0.0720.000
182A182TYR0-0.056-0.00111.647-0.099-0.0990.0000.0000.0000.000
183A183GLY00.0800.03012.138-0.004-0.0040.0000.0000.0000.000
184A184PRO0-0.052-0.00712.7550.0870.0870.0000.0000.0000.000
185A185PHE0-0.027-0.0067.685-0.069-0.0690.0000.0000.0000.000
186A186VAL00.0390.0186.7850.0260.0260.0000.0000.0000.000
187A187ASP-1-0.689-0.7822.9771.6132.8090.445-0.546-1.0950.004
188A188ARG10.8820.9362.439-3.369-1.0542.237-1.632-2.9200.012
189A189GLN0-0.0140.0002.671-7.633-4.6930.938-0.664-3.2130.007
190A190THR0-0.002-0.0074.339-1.235-1.0950.002-0.025-0.1160.000
191A191ALA0-0.015-0.0037.822-0.472-0.4720.0000.0000.0000.000
192A192GLN0-0.0040.0015.043-0.0320.061-0.001-0.003-0.0900.000
193A193ALA00.015-0.00710.116-0.355-0.3550.0000.0000.0000.000
194A193ALA00.0070.00812.5410.1500.1500.0000.0000.0000.000
195A195GLY00.0100.00614.213-0.035-0.0350.0000.0000.0000.000
196A196THR0-0.020-0.02017.276-0.034-0.0340.0000.0000.0000.000
197A197ASP-1-0.797-0.88016.7990.1890.1890.0000.0000.0000.000
198A198THR0-0.035-0.04118.840-0.020-0.0200.0000.0000.0000.000
199A198THR0-0.020-0.00720.4620.0170.0170.0000.0000.0000.000
200A200ILE0-0.016-0.00918.828-0.002-0.0020.0000.0000.0000.000
201A201THR00.013-0.03223.2750.0020.0020.0000.0000.0000.000
202A202VAL00.0380.01326.058-0.004-0.0040.0000.0000.0000.000
203A203ASN00.0030.00221.292-0.008-0.0080.0000.0000.0000.000
204A204VAL00.0070.02425.066-0.001-0.0010.0000.0000.0000.000
205A205LEU0-0.013-0.00926.759-0.006-0.0060.0000.0000.0000.000
206A206ALA00.0200.01727.132-0.005-0.0050.0000.0000.0000.000
207A207TRP0-0.021-0.01825.759-0.008-0.0080.0000.0000.0000.000
208A208LEU00.0150.00327.951-0.007-0.0070.0000.0000.0000.000
209A209TYR0-0.014-0.03531.274-0.006-0.0060.0000.0000.0000.000
210A210ALA00.0290.01929.259-0.004-0.0040.0000.0000.0000.000
211A210ALA0-0.003-0.00531.075-0.004-0.0040.0000.0000.0000.000
212A212VAL0-0.029-0.00332.474-0.006-0.0060.0000.0000.0000.000
213A213ILE0-0.051-0.02133.456-0.005-0.0050.0000.0000.0000.000
214A214ASN0-0.063-0.03831.924-0.002-0.0020.0000.0000.0000.000
215A215GLY00.0000.01034.994-0.003-0.0030.0000.0000.0000.000
216A216ASP-1-0.868-0.94033.1500.0870.0870.0000.0000.0000.000
217A217ARG10.9760.96136.116-0.081-0.0810.0000.0000.0000.000
218A218TRP0-0.061-0.02933.190-0.007-0.0070.0000.0000.0000.000
219A219PHE00.010-0.00134.187-0.006-0.0060.0000.0000.0000.000
220A220LEU0-0.0110.01037.6000.0000.0000.0000.0000.0000.000
221A221ASN0-0.017-0.01839.831-0.006-0.0060.0000.0000.0000.000
222A222ARG10.9490.97942.843-0.044-0.0440.0000.0000.0000.000
223A223PHE0-0.036-0.01043.357-0.001-0.0010.0000.0000.0000.000
224A224THR00.0780.03042.5180.0040.0040.0000.0000.0000.000
225A224THR0-0.032-0.01138.788-0.006-0.0060.0000.0000.0000.000
226A225THR0-0.004-0.03041.6040.0050.0050.0000.0000.0000.000
227A227LEU00.0790.02435.835-0.001-0.0010.0000.0000.0000.000
228A228ASN0-0.026-0.00837.3710.0020.0020.0000.0000.0000.000
229A229ASP-1-0.815-0.87638.7430.0580.0580.0000.0000.0000.000
230A230PHE0-0.014-0.00731.779-0.003-0.0030.0000.0000.0000.000
231A231ASN00.001-0.01633.6290.0000.0000.0000.0000.0000.000
232A232LEU0-0.0080.01034.161-0.002-0.0020.0000.0000.0000.000
233A233VAL0-0.016-0.01034.350-0.006-0.0060.0000.0000.0000.000
234A234ALA00.004-0.00230.555-0.005-0.0050.0000.0000.0000.000
235A235MET00.0320.00730.111-0.005-0.0050.0000.0000.0000.000
236A236LYS10.9030.97730.386-0.019-0.0190.0000.0000.0000.000
237A237TYR0-0.053-0.04429.065-0.013-0.0130.0000.0000.0000.000
238A238ASN0-0.040-0.01422.7380.0030.0030.0000.0000.0000.000
239A239TYR00.007-0.01124.9740.0120.0120.0000.0000.0000.000
240A240GLU-1-0.861-0.88324.0090.1510.1510.0000.0000.0000.000
241A241PRO0-0.0310.00426.828-0.006-0.0060.0000.0000.0000.000
242A242LEU0-0.007-0.01229.6180.0120.0120.0000.0000.0000.000
243A243THR00.0300.00431.134-0.009-0.0090.0000.0000.0000.000
244A244GLN00.011-0.02133.603-0.004-0.0040.0000.0000.0000.000
245A245ASP-1-0.881-0.93831.0580.1820.1820.0000.0000.0000.000
246A246HIS00.0280.00828.333-0.006-0.0060.0000.0000.0000.000
247A247VAL0-0.040-0.01831.9770.0010.0010.0000.0000.0000.000
248A248ASP-1-0.835-0.91435.2910.1280.1280.0000.0000.0000.000
249A249ILE0-0.022-0.00329.3640.0020.0020.0000.0000.0000.000
250A250LEU0-0.054-0.03130.3340.0030.0030.0000.0000.0000.000
251A251GLY00.0410.03233.548-0.006-0.0060.0000.0000.0000.000
252A252PRO0-0.004-0.01434.599-0.007-0.0070.0000.0000.0000.000
253A253LEU00.0220.01830.744-0.002-0.0020.0000.0000.0000.000
254A254SER0-0.047-0.00935.496-0.008-0.0080.0000.0000.0000.000
255A255ALA0-0.027-0.01638.405-0.007-0.0070.0000.0000.0000.000
256A256GLN0-0.034-0.00836.022-0.001-0.0010.0000.0000.0000.000
257A257THR0-0.038-0.04236.908-0.005-0.0050.0000.0000.0000.000
258A258GLY0-0.0100.00840.039-0.006-0.0060.0000.0000.0000.000
259A259ILE0-0.0310.00038.993-0.005-0.0050.0000.0000.0000.000
260A260ALA00.0480.02939.3520.0070.0070.0000.0000.0000.000
261A261VAL00.0790.03935.019-0.002-0.0020.0000.0000.0000.000
262A262LEU00.008-0.00237.250-0.001-0.0010.0000.0000.0000.000
263A263ASP-1-0.941-0.96539.3700.0730.0730.0000.0000.0000.000
264A264MET00.0430.02434.317-0.005-0.0050.0000.0000.0000.000
265A265CYS0-0.081-0.04535.0560.0000.0000.0000.0000.0000.000
266A266ALA00.0150.01536.131-0.004-0.0040.0000.0000.0000.000
267A267SER00.001-0.00636.425-0.006-0.0060.0000.0000.0000.000
268A268LEU00.0000.00529.907-0.004-0.0040.0000.0000.0000.000
269A269LYS10.8660.92433.707-0.054-0.0540.0000.0000.0000.000
270A270GLU-1-0.849-0.92135.8170.0380.0380.0000.0000.0000.000
271A271LEU0-0.0120.00032.104-0.006-0.0060.0000.0000.0000.000
272A271LEU0-0.042-0.01429.287-0.006-0.0060.0000.0000.0000.000
273A273GLN0-0.056-0.02532.680-0.004-0.0040.0000.0000.0000.000
274A274ASN0-0.084-0.04635.750-0.010-0.0100.0000.0000.0000.000
275A275GLY00.0090.02232.183-0.005-0.0050.0000.0000.0000.000
276A276MET0-0.022-0.01628.9200.0040.0040.0000.0000.0000.000
277A277ASN0-0.040-0.03032.926-0.001-0.0010.0000.0000.0000.000
278A278GLY00.0060.00332.6060.0000.0000.0000.0000.0000.000
279A279ARG10.9210.98933.536-0.045-0.0450.0000.0000.0000.000
280A280THR00.012-0.00229.363-0.002-0.0020.0000.0000.0000.000
281A281ILE0-0.028-0.00629.564-0.002-0.0020.0000.0000.0000.000
282A282LEU00.0070.00928.1150.0080.0080.0000.0000.0000.000
283A283GLY0-0.0100.00527.3570.0130.0130.0000.0000.0000.000
284A284SER0-0.0200.00624.608-0.002-0.0020.0000.0000.0000.000
285A285ALA00.0340.00125.587-0.005-0.0050.0000.0000.0000.000
286A286LEU0-0.053-0.02121.680-0.014-0.0140.0000.0000.0000.000
287A286LEU00.013-0.00125.3740.0150.0150.0000.0000.0000.000
288A288GLU-1-0.781-0.87120.1180.2570.2570.0000.0000.0000.000
289A289ASP-1-0.730-0.82319.8150.1970.1970.0000.0000.0000.000
290A290GLU-1-0.735-0.85715.3400.4360.4360.0000.0000.0000.000
291A291PHE0-0.023-0.01619.6410.0410.0410.0000.0000.0000.000
292A292THR0-0.0020.00221.786-0.027-0.0270.0000.0000.0000.000
293A293PRO00.0690.00524.321-0.004-0.0040.0000.0000.0000.000
294A294PHE00.0170.01724.858-0.008-0.0080.0000.0000.0000.000
295A295ASP-1-0.716-0.79622.1140.3510.3510.0000.0000.0000.000
296A296VAL00.0310.01125.283-0.003-0.0030.0000.0000.0000.000
297A296VAL00.0280.02028.131-0.008-0.0080.0000.0000.0000.000
298A298ARG10.8510.92722.400-0.333-0.3330.0000.0000.0000.000
299A299GLN0-0.039-0.04424.410-0.016-0.0160.0000.0000.0000.000
300A300CYS0-0.049-0.01628.797-0.011-0.0110.0000.0000.0000.000
301A301SER0-0.049-0.02132.098-0.012-0.0120.0000.0000.0000.000
302A302GLY00.0020.01931.973-0.007-0.0070.0000.0000.0000.000
303A303VAL0-0.027-0.02229.854-0.006-0.0060.0000.0000.0000.000
304A304THR0-0.026-0.00329.3860.0100.0100.0000.0000.0000.000
305A305PHE0-0.045-0.02526.2610.0020.0020.0000.0000.0000.000
306A306GLN-1-0.843-0.89528.1910.2600.2600.0000.0000.0000.000
307A514HOH0-0.005-0.0087.4870.0730.0730.0000.0000.0000.000
308A515HOH0-0.014-0.0251.676-4.612-13.79916.328-4.518-2.6230.031
309A524HOH00.000-0.0046.7190.1490.1490.0000.0000.0000.000
310A526HOH0-0.023-0.02214.442-0.033-0.0330.0000.0000.0000.000
311A528HOH0-0.060-0.04721.379-0.014-0.0140.0000.0000.0000.000
312A532HOH0-0.022-0.03113.0510.0110.0110.0000.0000.0000.000
313A535HOH0-0.047-0.03710.9590.0030.0030.0000.0000.0000.000
314A543HOH0-0.001-0.0096.227-0.437-0.4370.0000.0000.0000.000
315A544HOH0-0.018-0.01220.215-0.001-0.0010.0000.0000.0000.000
316A546HOH0-0.021-0.04023.7660.0100.0100.0000.0000.0000.000
317A549HOH0-0.002-0.00822.5370.0050.0050.0000.0000.0000.000
318A550HOH0-0.062-0.05122.663-0.003-0.0030.0000.0000.0000.000
319A551HOH0-0.012-0.02518.3010.0110.0110.0000.0000.0000.000
320A552HOH0-0.024-0.03211.3000.0270.0270.0000.0000.0000.000
321A556HOH0-0.041-0.0405.032-0.295-0.2590.0000.000-0.0360.000
322A557HOH00.0040.00216.7240.0170.0170.0000.0000.0000.000
323A559HOH0-0.014-0.02020.0300.0090.0090.0000.0000.0000.000
324A565HOH0-0.016-0.00823.453-0.001-0.0010.0000.0000.0000.000
325A575HOH0-0.005-0.00521.087-0.018-0.0180.0000.0000.0000.000
326A576HOH0-0.026-0.02414.484-0.024-0.0240.0000.0000.0000.000
327A577HOH0-0.009-0.00627.7880.0030.0030.0000.0000.0000.000
328A583HOH00.0320.01118.9610.0160.0160.0000.0000.0000.000
329A585HOH00.0060.0029.8000.0160.0160.0000.0000.0000.000
330A587HOH0-0.043-0.03321.3770.0080.0080.0000.0000.0000.000
331A590HOH0-0.022-0.02620.625-0.007-0.0070.0000.0000.0000.000
332A591HOH0-0.037-0.0307.4070.1030.1030.0000.0000.0000.000
333A592HOH00.002-0.00611.145-0.029-0.0290.0000.0000.0000.000
334A593HOH00.0090.01016.468-0.012-0.0120.0000.0000.0000.000
335A597HOH0-0.033-0.03118.3500.0000.0000.0000.0000.0000.000
336A598HOH0-0.021-0.0242.534-5.444-4.0650.818-0.855-1.342-0.009
337A600HOH0-0.008-0.01420.0560.0050.0050.0000.0000.0000.000
338A603HOH0-0.008-0.00724.7640.0030.0030.0000.0000.0000.000
339A608HOH0-0.011-0.01216.8190.0190.0190.0000.0000.0000.000
340A621HOH0-0.029-0.0384.916-0.527-0.5010.0000.000-0.0260.000
341A624HOH00.002-0.00422.711-0.007-0.0070.0000.0000.0000.000
342A628HOH00.0520.02421.256-0.001-0.0010.0000.0000.0000.000
343A640HOH00.0310.01925.0650.0040.0040.0000.0000.0000.000
344A655HOH0-0.011-0.01019.3390.0080.0080.0000.0000.0000.000
345A668HOH00.0430.0272.791-1.3440.0020.492-0.722-1.115-0.009