Manual

About

FMODB

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

Last updated: 2024-04-05

All entries: 36946

Number of unique PDB entries: 7781

tag_button

FMODB ID: 85KNY

Calculation Name: 1ULQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ULQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SJM1

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptH
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water No
Procedure Auto-FMO protocol ver. 2.20220422
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 398
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -6555388.603516
FMO2-HF: Nuclear repulsion 6405540.359304
FMO2-HF: Total energy -149848.244212
FMO2-MP2: Total energy -150283.68821


3D Structure
Snapshot
 
Ligand structure

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.
N/AN/AN/AN/AN/AN/A


Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)


Summations of interaction energy for fragment #1(A:3:GLU)
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.
28.04738.98211.9-10.416-12.416-0.015
Interaction energy analysis for fragmet #1(A:3:GLU)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : -1 / q_Mulliken : -0.956 / q_NPA : -0.970
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].
3A5TRP0-0.032-0.0442.775-11.671-8.4050.263-1.605-1.9230.011
4A6ILE00.0170.0166.244-1.522-1.5220.0000.0000.0000.000
5A7VAL0-0.005-0.0199.450-0.930-0.9300.0000.0000.0000.000
6A8GLU-1-0.888-0.93111.95815.01715.0170.0000.0000.0000.000
7A9ALA0-0.018-0.01015.0630.8040.8040.0000.0000.0000.000
8A10VAL00.0310.03417.474-0.717-0.7170.0000.0000.0000.000
9A11ARG10.7510.85121.123-11.117-11.1170.0000.0000.0000.000
10A12THR00.0380.03623.878-0.177-0.1770.0000.0000.0000.000
11A13PRO0-0.066-0.02127.4030.1440.1440.0000.0000.0000.000
12A14ILE0-0.029-0.01927.7950.0630.0630.0000.0000.0000.000
13A15GLY00.0220.01231.153-0.288-0.2880.0000.0000.0000.000
14A16LYS10.9150.94834.530-7.527-7.5270.0000.0000.0000.000
15A17HIS00.0460.03137.212-0.076-0.0760.0000.0000.0000.000
16A18GLY0-0.015-0.01638.265-0.190-0.1900.0000.0000.0000.000
17A19GLY0-0.048-0.01938.797-0.200-0.2000.0000.0000.0000.000
18A20ALA0-0.056-0.04936.910-0.013-0.0130.0000.0000.0000.000
19A21LEU00.0340.00231.720-0.007-0.0070.0000.0000.0000.000
20A22ALA00.0440.04735.4720.1170.1170.0000.0000.0000.000
21A23SER0-0.086-0.04137.8080.0050.0050.0000.0000.0000.000
22A24VAL0-0.0070.00232.544-0.065-0.0650.0000.0000.0000.000
23A25ARG10.8790.95533.681-8.978-8.9780.0000.0000.0000.000
24A26PRO00.007-0.00329.6110.2470.2470.0000.0000.0000.000
25A27ASP-1-0.790-0.89828.10710.20510.2050.0000.0000.0000.000
26A28ASP-1-0.841-0.93428.0359.9439.9430.0000.0000.0000.000
27A29LEU0-0.097-0.03328.0040.2180.2180.0000.0000.0000.000
28A30LEU00.002-0.02621.6280.2560.2560.0000.0000.0000.000
29A31ALA00.0620.03824.0510.5970.5970.0000.0000.0000.000
30A32HIS00.0140.03125.2630.4560.4560.0000.0000.0000.000
31A33ALA0-0.026-0.00422.4090.2260.2260.0000.0000.0000.000
32A34LEU0-0.023-0.01919.2780.5600.5600.0000.0000.0000.000
33A35SER0-0.003-0.03121.0080.4560.4560.0000.0000.0000.000
34A36VAL00.0190.00622.9680.1980.1980.0000.0000.0000.000
35A37LEU0-0.064-0.03815.8680.2700.2700.0000.0000.0000.000
36A38VAL00.017-0.00617.6770.5300.5300.0000.0000.0000.000
37A39ASP-1-0.939-0.96119.53112.60312.6030.0000.0000.0000.000
38A40ARG10.7890.89120.692-13.124-13.1240.0000.0000.0000.000
39A41SER00.0250.01816.129-0.081-0.0810.0000.0000.0000.000
40A42GLY0-0.0250.00517.5680.3690.3690.0000.0000.0000.000
41A43VAL0-0.078-0.03614.2350.5250.5250.0000.0000.0000.000
42A44PRO0-0.0040.01217.457-0.469-0.4690.0000.0000.0000.000
43A45LYS10.9470.94917.855-11.965-11.9650.0000.0000.0000.000
44A46GLU-1-0.967-0.99418.26415.69215.6920.0000.0000.0000.000
45A47GLU-1-0.848-0.89414.14220.78520.7850.0000.0000.0000.000
46A48VAL0-0.115-0.06013.5051.7891.7890.0000.0000.0000.000
47A49GLU-1-0.916-0.95111.33722.53822.5380.0000.0000.0000.000
48A50ASP-1-0.857-0.94613.54317.44617.4460.0000.0000.0000.000
49A51VAL0-0.048-0.01514.2180.7790.7790.0000.0000.0000.000
50A52TYR00.0340.02012.097-0.656-0.6560.0000.0000.0000.000
51A53ALA00.021-0.00816.6110.0310.0310.0000.0000.0000.000
52A54GLY0-0.023-0.02419.611-0.235-0.2350.0000.0000.0000.000
53A55CYS0-0.042-0.02121.587-0.372-0.3720.0000.0000.0000.000
54A56ALA0-0.041-0.03025.3720.0050.0050.0000.0000.0000.000
55A57ASN0-0.065-0.04627.916-0.197-0.1970.0000.0000.0000.000
56A58GLN00.0250.02025.468-0.023-0.0230.0000.0000.0000.000
57A59ALA0-0.015-0.00730.340-0.088-0.0880.0000.0000.0000.000
58A60GLY0-0.004-0.00633.492-0.314-0.3140.0000.0000.0000.000
59A61GLU-1-0.899-0.96933.9478.6528.6520.0000.0000.0000.000
60A62ASP-1-0.800-0.90728.99010.06710.0670.0000.0000.0000.000
61A63ASN0-0.068-0.03629.2480.4130.4130.0000.0000.0000.000
62A64ARG10.9070.93429.447-9.569-9.5690.0000.0000.0000.000
63A65ASN00.0050.00222.6070.3290.3290.0000.0000.0000.000
64A66VAL00.0940.04425.0480.0230.0230.0000.0000.0000.000
65A67ALA00.0160.03220.326-0.034-0.0340.0000.0000.0000.000
66A68ARG10.8880.95722.377-13.087-13.0870.0000.0000.0000.000
67A69MET0-0.033-0.02123.714-0.230-0.2300.0000.0000.0000.000
68A70ALA00.0400.00823.838-0.218-0.2180.0000.0000.0000.000
69A71LEU00.0030.00920.236-0.238-0.2380.0000.0000.0000.000
70A72LEU0-0.044-0.02223.281-0.166-0.1660.0000.0000.0000.000
71A73LEU0-0.040-0.00626.278-0.257-0.2570.0000.0000.0000.000
72A74ALA0-0.0220.00124.301-0.290-0.2900.0000.0000.0000.000
73A75GLY0-0.024-0.01125.6130.2180.2180.0000.0000.0000.000
74A76PHE0-0.044-0.02118.2230.1670.1670.0000.0000.0000.000
75A77PRO00.0010.02021.161-0.553-0.5530.0000.0000.0000.000
76A78VAL00.032-0.01422.6610.3430.3430.0000.0000.0000.000
77A79GLU-1-0.902-0.96219.85913.16313.1630.0000.0000.0000.000
78A80VAL0-0.0390.01517.2120.5190.5190.0000.0000.0000.000
79A81ALA0-0.0100.00317.321-1.081-1.0810.0000.0000.0000.000
80A82GLY00.0860.01118.4540.1850.1850.0000.0000.0000.000
81A83CYS0-0.086-0.03418.151-0.869-0.8690.0000.0000.0000.000
82A84THR00.0050.00219.4690.2720.2720.0000.0000.0000.000
83A85VAL0-0.040-0.00717.389-0.307-0.3070.0000.0000.0000.000
84A86ASN00.052-0.00620.803-0.365-0.3650.0000.0000.0000.000
85A87ARG10.7710.86518.628-15.022-15.0220.0000.0000.0000.000
86A88LEU00.0470.01423.720-0.072-0.0720.0000.0000.0000.000
87A89CYS0-0.0040.00425.0540.2570.2570.0000.0000.0000.000
88A90GLY00.0640.01022.4680.1520.1520.0000.0000.0000.000
89A91SER0-0.032-0.01920.5210.7820.7820.0000.0000.0000.000
90A92GLY00.0470.03819.4370.6050.6050.0000.0000.0000.000
91A93LEU00.0190.00316.3690.6810.6810.0000.0000.0000.000
92A94GLU-1-0.844-0.88615.48918.24118.2410.0000.0000.0000.000
93A95ALA00.0270.02415.1851.0181.0180.0000.0000.0000.000
94A96VAL00.0160.01211.4371.0801.0800.0000.0000.0000.000
95A97ALA0-0.050-0.02110.9122.0402.0400.0000.0000.0000.000
96A98GLN0-0.078-0.05210.4052.7362.7360.0000.0000.0000.000
97A99ALA00.0480.03110.0431.0861.0860.0000.0000.0000.000
98A100ALA0-0.016-0.0106.5412.6352.6350.0000.0000.0000.000
99A101ARG10.9190.9425.720-18.462-18.4620.0000.0000.0000.000
100A102ALA00.0470.0477.3481.3241.3240.0000.0000.0000.000
101A103ILE00.0120.0062.2500.5271.4950.900-0.581-1.2870.001
102A104TRP0-0.074-0.0512.0742.7523.8973.780-1.770-3.1540.006
103A105ALA0-0.056-0.0103.4692.1762.1660.0020.266-0.2570.000
104A106GLY0-0.023-0.0084.543-2.434-2.190-0.001-0.015-0.2280.000
105A107GLU-1-0.996-0.9765.42421.63521.631-0.0010.0000.0050.000
106A108GLY00.0650.0268.387-0.432-0.4320.0000.0000.0000.000
107A109LYS10.8350.9025.441-40.488-40.4880.0000.0000.0000.000
108A110VAL00.0210.0137.3921.4951.4950.0000.0000.0000.000
109A111TYR00.0850.0558.281-0.673-0.6730.0000.0000.0000.000
110A112ILE00.0330.02611.0110.0280.0280.0000.0000.0000.000
111A113GLY0-0.0180.01113.770-0.116-0.1160.0000.0000.0000.000
112A114SER0-0.045-0.04314.528-0.707-0.7070.0000.0000.0000.000
113A115GLY00.0330.01318.2420.1170.1170.0000.0000.0000.000
114A116VAL0-0.036-0.01221.633-0.129-0.1290.0000.0000.0000.000
115A117GLU-1-0.748-0.88125.33810.82210.8220.0000.0000.0000.000
116A118SER00.0120.01328.661-0.173-0.1730.0000.0000.0000.000
117A119MET0-0.028-0.01432.152-0.091-0.0910.0000.0000.0000.000
118A120SER0-0.055-0.09034.391-0.320-0.3200.0000.0000.0000.000
119A121ARG10.8230.91235.686-8.529-8.5290.0000.0000.0000.000
120A122ALA00.0060.02835.1470.0460.0460.0000.0000.0000.000
121A123PRO0-0.0020.02835.784-0.253-0.2530.0000.0000.0000.000
122A124TYR00.0300.02439.0250.0370.0370.0000.0000.0000.000
123A125ALA0-0.019-0.01239.0460.0570.0570.0000.0000.0000.000
124A126VAL0-0.010-0.01941.111-0.134-0.1340.0000.0000.0000.000
125A127PRO0-0.0180.00043.5520.1060.1060.0000.0000.0000.000
126A128LYS10.9680.98643.110-7.286-7.2860.0000.0000.0000.000
127A129PRO0-0.003-0.00845.928-0.024-0.0240.0000.0000.0000.000
128A130GLU-1-0.894-0.93947.7236.6896.6890.0000.0000.0000.000
129A131ARG10.9190.95550.032-5.704-5.7040.0000.0000.0000.000
130A132GLY00.012-0.00653.7420.0350.0350.0000.0000.0000.000
131A133PHE00.0230.02555.6700.0590.0590.0000.0000.0000.000
132A134PRO0-0.056-0.03053.677-0.074-0.0740.0000.0000.0000.000
133A135THR00.023-0.00356.497-0.130-0.1300.0000.0000.0000.000
134A136GLY00.0000.01356.4620.0350.0350.0000.0000.0000.000
135A137ASN0-0.022-0.00954.2960.0140.0140.0000.0000.0000.000
136A138LEU00.0170.01149.3230.0570.0570.0000.0000.0000.000
137A139VAL00.003-0.00446.261-0.061-0.0610.0000.0000.0000.000
138A140MET0-0.0110.00245.4220.1020.1020.0000.0000.0000.000
139A141TYR00.002-0.01241.217-0.018-0.0180.0000.0000.0000.000
140A142ASP-1-0.752-0.88040.3947.8447.8440.0000.0000.0000.000
141A143THR0-0.110-0.07235.7150.1800.1800.0000.0000.0000.000
142A144THR00.0080.00935.5840.3370.3370.0000.0000.0000.000
143A145LEU0-0.028-0.01136.1860.1390.1390.0000.0000.0000.000
144A146GLY0-0.016-0.00836.0180.2570.2570.0000.0000.0000.000
145A147TRP0-0.026-0.01835.8430.1010.1010.0000.0000.0000.000
146A148ARG10.9530.97133.745-9.021-9.0210.0000.0000.0000.000
147A149PHE0-0.023-0.00438.8560.1190.1190.0000.0000.0000.000
148A150VAL00.0080.01240.3270.1290.1290.0000.0000.0000.000
149A151ASN00.0420.02838.970-0.284-0.2840.0000.0000.0000.000
150A152PRO00.0630.02041.4430.0420.0420.0000.0000.0000.000
151A153LYS11.0060.99739.046-7.842-7.8420.0000.0000.0000.000
152A154MET0-0.082-0.02336.6030.1440.1440.0000.0000.0000.000
153A155GLN00.0610.01639.9510.1430.1430.0000.0000.0000.000
154A156ALA0-0.050-0.00742.857-0.078-0.0780.0000.0000.0000.000
155A157LEU0-0.079-0.02638.739-0.015-0.0150.0000.0000.0000.000
156A158TYR0-0.001-0.01635.3200.0990.0990.0000.0000.0000.000
157A159GLY00.0540.03439.780-0.078-0.0780.0000.0000.0000.000
158A160THR0-0.061-0.05639.3750.1950.1950.0000.0000.0000.000
159A161GLU-1-0.858-0.91939.4737.5717.5710.0000.0000.0000.000
160A162SER0-0.040-0.03138.5320.2810.2810.0000.0000.0000.000
161A163MET0-0.018-0.00332.8670.1470.1470.0000.0000.0000.000
162A164GLY00.0830.04236.3220.0490.0490.0000.0000.0000.000
163A165GLU-1-0.815-0.89538.9097.2087.2080.0000.0000.0000.000
164A166THR0-0.101-0.08335.5230.0690.0690.0000.0000.0000.000
165A167ALA0-0.028-0.01336.4100.0890.0890.0000.0000.0000.000
166A168GLU-1-0.741-0.85237.3417.1707.1700.0000.0000.0000.000
167A169ASN0-0.057-0.02038.660-0.222-0.2220.0000.0000.0000.000
168A170LEU0-0.052-0.01533.3660.0240.0240.0000.0000.0000.000
169A171ALA00.0230.01737.738-0.002-0.0020.0000.0000.0000.000
170A172GLU-1-0.884-0.93540.0636.9506.9500.0000.0000.0000.000
171A173MET0-0.089-0.03037.2390.0140.0140.0000.0000.0000.000
172A174TYR0-0.072-0.08233.2720.0010.0010.0000.0000.0000.000
173A175GLY00.0050.02139.278-0.047-0.0470.0000.0000.0000.000
174A176ILE0-0.112-0.04736.553-0.017-0.0170.0000.0000.0000.000
175A177ARG10.9670.98940.757-6.626-6.6260.0000.0000.0000.000
176A178ARG10.8640.92642.241-6.569-6.5690.0000.0000.0000.000
177A179GLU-1-0.888-0.96043.1906.7086.7080.0000.0000.0000.000
178A180GLU-1-0.883-0.94938.4427.8777.8770.0000.0000.0000.000
179A181GLN00.0470.02738.6060.1270.1270.0000.0000.0000.000
180A182ASP-1-0.798-0.92438.7947.3177.3170.0000.0000.0000.000
181A183ARG10.8350.91337.878-7.767-7.7670.0000.0000.0000.000
182A184PHE00.021-0.03630.8470.0770.0770.0000.0000.0000.000
183A185ALA00.0210.00735.4690.2000.2000.0000.0000.0000.000
184A186LEU0-0.059-0.02536.9360.0730.0730.0000.0000.0000.000
185A187LEU0-0.012-0.01234.1950.0310.0310.0000.0000.0000.000
186A188SER0-0.039-0.03232.0900.1540.1540.0000.0000.0000.000
187A189HIS00.0750.02133.2410.1590.1590.0000.0000.0000.000
188A190GLN0-0.027-0.01235.5190.1730.1730.0000.0000.0000.000
189A191LYS10.8340.91929.277-9.889-9.8890.0000.0000.0000.000
190A192ALA00.0750.05231.2640.1870.1870.0000.0000.0000.000
191A193VAL0-0.076-0.04532.2940.0270.0270.0000.0000.0000.000
192A194ARG10.9420.98633.244-8.579-8.5790.0000.0000.0000.000
193A195ALA00.009-0.00628.8520.0380.0380.0000.0000.0000.000
194A196TRP0-0.025-0.02330.4480.1000.1000.0000.0000.0000.000
195A197GLU-1-0.910-0.93032.2737.8517.8510.0000.0000.0000.000
196A198GLU-1-0.877-0.93731.8398.9058.9050.0000.0000.0000.000
197A199GLY00.0120.00730.7850.1380.1380.0000.0000.0000.000
198A200ARG10.7510.86526.314-9.742-9.7420.0000.0000.0000.000
199A201PHE0-0.026-0.03025.6000.4920.4920.0000.0000.0000.000
200A202GLN0-0.016-0.00726.6880.0700.0700.0000.0000.0000.000
201A203ASP-1-0.898-0.93022.49412.19812.1980.0000.0000.0000.000
202A204GLU-1-0.808-0.91321.90112.99012.9900.0000.0000.0000.000
203A205VAL0-0.013-0.00823.0610.2120.2120.0000.0000.0000.000
204A206VAL0-0.0190.00225.332-0.136-0.1360.0000.0000.0000.000
205A207PRO0-0.011-0.02427.469-0.056-0.0560.0000.0000.0000.000
206A208VAL00.0210.01229.7570.1910.1910.0000.0000.0000.000
207A209PRO00.0040.01732.215-0.265-0.2650.0000.0000.0000.000
208A210VAL0-0.025-0.02035.4350.0340.0340.0000.0000.0000.000
209A211LYS10.8990.92037.572-8.422-8.4220.0000.0000.0000.000
210A212ARG10.9190.97240.861-7.486-7.4860.0000.0000.0000.000
211A213GLY0-0.046-0.03044.016-0.168-0.1680.0000.0000.0000.000
212A214LYS10.9330.96445.711-6.312-6.3120.0000.0000.0000.000
213A215GLU-1-0.873-0.93644.9527.0197.0190.0000.0000.0000.000
214A216GLU-1-0.845-0.91037.9918.3548.3540.0000.0000.0000.000
215A217ILE0-0.030-0.02340.115-0.153-0.1530.0000.0000.0000.000
216A218LEU00.0240.02534.1010.1650.1650.0000.0000.0000.000
217A219VAL0-0.0290.00234.358-0.118-0.1180.0000.0000.0000.000
218A220GLU-1-0.906-0.97632.7289.0509.0500.0000.0000.0000.000
219A221GLN00.013-0.00332.5950.0080.0080.0000.0000.0000.000
220A222ASP-1-0.755-0.83330.28410.16010.1600.0000.0000.0000.000
221A223GLU-1-0.857-0.91933.1657.8817.8810.0000.0000.0000.000
222A224GLY0-0.030-0.00735.070-0.229-0.2290.0000.0000.0000.000
223A225PRO0-0.021-0.00833.618-0.229-0.2290.0000.0000.0000.000
224A226ARG10.9670.99936.458-7.678-7.6780.0000.0000.0000.000
225A227ARG10.9430.97839.415-7.510-7.5100.0000.0000.0000.000
226A228ASP-1-0.954-0.97541.3246.8666.8660.0000.0000.0000.000
227A229THR0-0.008-0.03040.217-0.145-0.1450.0000.0000.0000.000
228A230SER00.0080.00442.9330.0170.0170.0000.0000.0000.000
229A231LEU00.0740.01242.9950.0660.0660.0000.0000.0000.000
230A232GLU-1-0.917-0.95445.3355.9345.9340.0000.0000.0000.000
231A233LYS10.8510.92546.549-6.557-6.5570.0000.0000.0000.000
232A234LEU0-0.022-0.00240.892-0.023-0.0230.0000.0000.0000.000
233A235ALA00.0330.03545.3450.0410.0410.0000.0000.0000.000
234A236ALA00.0180.02147.866-0.087-0.0870.0000.0000.0000.000
235A237LEU0-0.109-0.03544.518-0.082-0.0820.0000.0000.0000.000
236A238ARG11.0080.99748.412-6.327-6.3270.0000.0000.0000.000
237A239PRO0-0.005-0.00246.2570.1270.1270.0000.0000.0000.000
238A240VAL0-0.017-0.01343.739-0.092-0.0920.0000.0000.0000.000
239A241PHE0-0.0080.00940.2320.0550.0550.0000.0000.0000.000
240A242ARG10.8970.94342.838-7.113-7.1130.0000.0000.0000.000
241A243GLU-1-0.907-0.94247.1506.1316.1310.0000.0000.0000.000
242A244GLY0-0.039-0.01550.557-0.016-0.0160.0000.0000.0000.000
243A245GLY0-0.024-0.00146.6880.0280.0280.0000.0000.0000.000
244A246THR0-0.052-0.07542.632-0.115-0.1150.0000.0000.0000.000
245A247VAL0-0.036-0.03239.7100.0890.0890.0000.0000.0000.000
246A248THR0-0.014-0.01442.098-0.115-0.1150.0000.0000.0000.000
247A249ALA00.0050.00841.3840.1610.1610.0000.0000.0000.000
248A250GLY0-0.024-0.00540.6400.1180.1180.0000.0000.0000.000
249A251ASN0-0.0140.00738.7030.2250.2250.0000.0000.0000.000
250A252SER0-0.004-0.04636.4160.1470.1470.0000.0000.0000.000
251A253SER0-0.0470.00132.923-0.023-0.0230.0000.0000.0000.000
252A254PRO0-0.034-0.00734.198-0.176-0.1760.0000.0000.0000.000
253A255LEU00.0070.00634.3930.2210.2210.0000.0000.0000.000
254A256ASN00.007-0.03932.038-0.126-0.1260.0000.0000.0000.000
255A257ASP-1-0.708-0.78931.6789.0979.0970.0000.0000.0000.000
256A258GLY00.013-0.01628.556-0.086-0.0860.0000.0000.0000.000
257A259ALA00.014-0.00224.7410.0890.0890.0000.0000.0000.000
258A260ALA0-0.024-0.00721.116-0.148-0.1480.0000.0000.0000.000
259A261ALA00.004-0.00518.2940.1980.1980.0000.0000.0000.000
260A262VAL0-0.0030.00912.762-0.231-0.2310.0000.0000.0000.000
261A263LEU00.0350.01011.8330.5290.5290.0000.0000.0000.000
262A264LEU0-0.078-0.0527.7290.5990.5990.0000.0000.0000.000
263A265VAL00.0290.0167.601-0.958-0.9580.0000.0000.0000.000
264A266SER00.004-0.0353.122-5.468-3.8530.078-0.950-0.7420.008
265A267ASP-1-0.856-0.9422.15848.12950.7806.817-5.339-4.129-0.044
266A268ASP-1-0.812-0.8753.89949.13649.4420.005-0.033-0.2780.000
267A269TYR0-0.037-0.0466.394-5.751-5.7510.0000.0000.0000.000
268A270ALA0-0.002-0.0147.211-4.164-4.1640.0000.0000.0000.000
269A271LYS10.8820.9396.211-36.994-36.9940.0000.0000.0000.000
270A272ALA0-0.0270.0019.981-2.347-2.3470.0000.0000.0000.000
271A273HIS10.8780.93611.779-23.800-23.8000.0000.0000.0000.000
272A274GLY00.0010.02513.079-1.056-1.0560.0000.0000.0000.000
273A275LEU00.0160.01811.045-0.832-0.8320.0000.0000.0000.000
274A276ARG10.9290.95711.211-15.344-15.3440.0000.0000.0000.000
275A277PRO0-0.004-0.0018.215-0.580-0.5800.0000.0000.0000.000
276A278LEU0-0.052-0.02310.293-1.662-1.6620.0000.0000.0000.000
277A279ALA0-0.002-0.0269.995-1.367-1.3670.0000.0000.0000.000
278A280ARG10.8650.9523.612-33.830-33.0760.057-0.389-0.4230.003
279A281VAL00.0260.0106.125-3.885-3.8850.0000.0000.0000.000
280A282ARG10.8420.9306.030-19.390-19.3900.0000.0000.0000.000
281A283ALA00.0230.0168.0500.8060.8060.0000.0000.0000.000
282A284ILE00.0300.0299.558-1.403-1.4030.0000.0000.0000.000
283A285ALA0-0.056-0.02812.745-0.210-0.2100.0000.0000.0000.000
284A286VAL00.0600.04116.246-0.386-0.3860.0000.0000.0000.000
285A287ALA0-0.056-0.04519.336-0.089-0.0890.0000.0000.0000.000
286A288GLY00.0490.04322.856-0.067-0.0670.0000.0000.0000.000
287A289VAL0-0.030-0.01126.466-0.031-0.0310.0000.0000.0000.000
288A290PRO00.0270.01329.643-0.026-0.0260.0000.0000.0000.000
289A291PRO00.0570.01133.2180.0040.0040.0000.0000.0000.000
290A292ARG10.9840.99834.147-7.700-7.7000.0000.0000.0000.000
291A293ILE00.0400.01733.635-0.207-0.2070.0000.0000.0000.000
292A294MET0-0.0120.01430.4110.3510.3510.0000.0000.0000.000
293A295GLY00.012-0.01829.6500.3520.3520.0000.0000.0000.000
294A296ILE00.0900.02429.2380.3140.3140.0000.0000.0000.000
295A297GLY0-0.0280.00026.4620.2740.2740.0000.0000.0000.000
296A298PRO00.030-0.01223.4180.3700.3700.0000.0000.0000.000
297A299VAL00.0550.05423.1930.5670.5670.0000.0000.0000.000
298A300PRO0-0.042-0.02023.8760.3850.3850.0000.0000.0000.000
299A301ALA0-0.019-0.00920.0570.4870.4870.0000.0000.0000.000
300A302THR00.0530.00119.0170.9580.9580.0000.0000.0000.000
301A303ARG10.9760.99619.329-11.832-11.8320.0000.0000.0000.000
302A304LYS10.8560.91318.251-13.824-13.8240.0000.0000.0000.000
303A305ALA00.003-0.00115.0790.7040.7040.0000.0000.0000.000
304A306LEU00.0130.00214.7200.9340.9340.0000.0000.0000.000
305A307GLU-1-0.966-0.97015.92116.08616.0860.0000.0000.0000.000
306A308ARG10.9240.95812.666-17.859-17.8590.0000.0000.0000.000
307A309ALA0-0.048-0.00711.3831.5501.5500.0000.0000.0000.000
308A310GLY00.0000.00212.3740.3500.3500.0000.0000.0000.000
309A311LEU0-0.047-0.01713.104-0.110-0.1100.0000.0000.0000.000
310A312SER00.0240.00916.564-0.611-0.6110.0000.0000.0000.000
311A313PHE00.019-0.00419.6520.2840.2840.0000.0000.0000.000
312A314SER0-0.033-0.03221.4900.0150.0150.0000.0000.0000.000
313A315ASP-1-0.845-0.91117.54713.99313.9930.0000.0000.0000.000
314A316LEU0-0.093-0.03716.9390.5690.5690.0000.0000.0000.000
315A317GLY00.018-0.00918.520-0.722-0.7220.0000.0000.0000.000
316A318LEU0-0.058-0.04319.325-0.534-0.5340.0000.0000.0000.000
317A319ILE0-0.043-0.02419.4570.7130.7130.0000.0000.0000.000
318A320GLU-1-0.848-0.93320.25611.83711.8370.0000.0000.0000.000
319A321LEU0-0.022-0.00521.9820.4820.4820.0000.0000.0000.000
320A322ASN00.0040.00124.422-0.434-0.4340.0000.0000.0000.000
321A323GLU-1-0.824-0.85626.1579.6159.6150.0000.0000.0000.000
322A324ALA0-0.0070.01229.934-0.180-0.1800.0000.0000.0000.000
323A325PHE00.034-0.02231.492-0.292-0.2920.0000.0000.0000.000
324A326ALA00.0460.04333.7880.1740.1740.0000.0000.0000.000
325A327ALA00.0160.00635.0450.1150.1150.0000.0000.0000.000
326A328GLN0-0.0020.00629.2570.1870.1870.0000.0000.0000.000
327A329ALA00.0060.00730.3970.1830.1830.0000.0000.0000.000
328A330LEU00.0440.01731.1040.1860.1860.0000.0000.0000.000
329A331ALA00.0160.01533.341-0.036-0.0360.0000.0000.0000.000
330A332VAL0-0.035-0.02326.9070.0880.0880.0000.0000.0000.000
331A333LEU0-0.050-0.02928.5500.1620.1620.0000.0000.0000.000
332A334ARG10.8550.92430.550-8.030-8.0300.0000.0000.0000.000
333A335GLU-1-0.847-0.89529.5129.3699.3690.0000.0000.0000.000
334A336TRP0-0.050-0.02823.7100.1850.1850.0000.0000.0000.000
335A337SER0-0.035-0.00528.428-0.043-0.0430.0000.0000.0000.000
336A338LEU0-0.030-0.01126.2720.0630.0630.0000.0000.0000.000
337A339SER00.0230.02330.539-0.210-0.2100.0000.0000.0000.000
338A340MET0-0.0130.01831.5130.2030.2030.0000.0000.0000.000
339A341GLU-1-0.807-0.91332.5338.3208.3200.0000.0000.0000.000
340A342ASP-1-0.857-0.91527.36310.62210.6220.0000.0000.0000.000
341A343GLN00.007-0.01028.3750.1910.1910.0000.0000.0000.000
342A344ARG10.7860.89122.817-11.381-11.3810.0000.0000.0000.000
343A345LEU0-0.0020.01224.0530.4950.4950.0000.0000.0000.000
344A346ASN00.0330.01925.203-0.280-0.2800.0000.0000.0000.000
345A347PRO0-0.0100.00223.691-0.509-0.5090.0000.0000.0000.000
346A348ASN00.011-0.00824.764-0.591-0.5910.0000.0000.0000.000
347A349GLY00.0280.01927.910-0.220-0.2200.0000.0000.0000.000
348A350GLY00.016-0.03327.6770.4490.4490.0000.0000.0000.000
349A351ALA0-0.013-0.00428.924-0.219-0.2190.0000.0000.0000.000
350A352ILE0-0.026-0.01330.276-0.220-0.2200.0000.0000.0000.000
351A353ALA0-0.042-0.00932.981-0.261-0.2610.0000.0000.0000.000
352A354LEU0-0.016-0.01827.997-0.097-0.0970.0000.0000.0000.000
353A355GLY00.0170.00431.607-0.061-0.0610.0000.0000.0000.000
354A356HIS0-0.0330.03926.9710.5610.5610.0000.0000.0000.000
355A357PRO00.0360.05626.959-0.208-0.2080.0000.0000.0000.000
356A358LEU00.011-0.03927.2820.4430.4430.0000.0000.0000.000
357A359GLY0-0.0060.00724.8120.4310.4310.0000.0000.0000.000
358A360ALA0-0.027-0.00123.0010.6970.6970.0000.0000.0000.000
359A361SER0-0.020-0.07922.8230.3860.3860.0000.0000.0000.000
360A362GLY00.006-0.01320.5180.2380.2380.0000.0000.0000.000
361A363ALA00.0530.02118.1400.4230.4230.0000.0000.0000.000
362A364ARG10.9430.98019.129-11.799-11.7990.0000.0000.0000.000
363A365ILE0-0.027-0.03120.2140.0220.0220.0000.0000.0000.000
364A366LEU00.0000.00713.5900.1690.1690.0000.0000.0000.000
365A367THR00.0080.00517.1360.6440.6440.0000.0000.0000.000
366A368THR0-0.025-0.01618.745-0.016-0.0160.0000.0000.0000.000
367A369LEU0-0.032-0.00216.171-0.196-0.1960.0000.0000.0000.000
368A370VAL00.0190.00513.615-0.054-0.0540.0000.0000.0000.000
369A371HIS0-0.007-0.00216.066-0.120-0.1200.0000.0000.0000.000
370A372GLU-1-0.776-0.88018.88511.43711.4370.0000.0000.0000.000
371A373MET0-0.036-0.02813.576-0.227-0.2270.0000.0000.0000.000
372A374ARG10.9450.98514.628-16.952-16.9520.0000.0000.0000.000
373A375ARG10.8220.91817.637-12.599-12.5990.0000.0000.0000.000
374A376ARG10.8320.93020.771-12.175-12.1750.0000.0000.0000.000
375A377LYS10.8950.94418.052-13.003-13.0030.0000.0000.0000.000
376A378VAL00.0190.03017.051-0.118-0.1180.0000.0000.0000.000
377A379GLN0-0.014-0.00612.469-0.333-0.3330.0000.0000.0000.000
378A380PHE00.0220.01311.3311.5941.5940.0000.0000.0000.000
379A381GLY00.0210.01714.296-1.244-1.2440.0000.0000.0000.000
380A382LEU0-0.023-0.01115.0361.0491.0490.0000.0000.0000.000
381A383ALA00.0600.04416.918-0.779-0.7790.0000.0000.0000.000
382A384THR0-0.047-0.05018.2020.3830.3830.0000.0000.0000.000
383A385MET0-0.0090.02920.839-0.559-0.5590.0000.0000.0000.000
384A386CYS0-0.0150.01523.7880.1380.1380.0000.0000.0000.000
385A387ILE0-0.051-0.02622.5160.0960.0960.0000.0000.0000.000
386A388GLY00.069-0.00227.103-0.259-0.2590.0000.0000.0000.000
387A389VAL0-0.025-0.02529.7100.1420.1420.0000.0000.0000.000
388A390GLY00.0270.02830.1680.0000.0000.0000.0000.0000.000
389A391GLN00.0210.00024.1660.7360.7360.0000.0000.0000.000
390A392GLY00.0510.02723.655-0.345-0.3450.0000.0000.0000.000
391A393ILE0-0.049-0.00516.6370.3060.3060.0000.0000.0000.000
392A394ALA00.0040.01417.881-0.591-0.5910.0000.0000.0000.000
393A395VAL0-0.015-0.01112.2180.7230.7230.0000.0000.0000.000
394A396VAL00.0070.00912.278-0.815-0.8150.0000.0000.0000.000
395A397VAL00.0140.00210.2712.0252.0250.0000.0000.0000.000
396A398GLU-1-0.806-0.9038.58222.79622.7960.0000.0000.0000.000
397A399GLY00.0420.0229.5801.5751.5750.0000.0000.0000.000
398A400MET0-0.067-0.0265.4070.2140.2140.0000.0000.0000.000