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: K2RR3

Calculation Name: 1A12-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A12

Chain ID: A

ChEMBL ID:

UniProt ID: P18754

Base Structure: X-ray

Registration Date: 2023-09-26

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 OptHSide
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 401
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -6741588.648809
FMO2-HF: Nuclear repulsion 6589070.912278
FMO2-HF: Total energy -152517.736531
FMO2-MP2: Total energy -152955.626856


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:21:LYS)


Summations of interaction energy for fragment #1(A:21:LYS)
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.
-69.177-67.2953.469-1.713-3.638-0.012
Interaction energy analysis for fragmet #1(A:21:LYS)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 1 / q_Mulliken : 0.953 / q_NPA : 0.969
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].
3A23VAL0-0.035-0.0182.388-5.431-3.7753.469-1.664-3.461-0.012
4A24LYS10.8490.9124.32133.28533.5110.000-0.049-0.1770.000
5A25VAL0-0.012-0.0027.823-2.662-2.6620.0000.0000.0000.000
6A26SER0-0.002-0.00510.4321.7511.7510.0000.0000.0000.000
7A27HIS00.0500.03113.867-0.106-0.1060.0000.0000.0000.000
8A28ARG10.8320.90216.92914.63314.6330.0000.0000.0000.000
9A29SER0-0.002-0.02220.1240.6540.6540.0000.0000.0000.000
10A30HIS0-0.033-0.01415.5120.1770.1770.0000.0000.0000.000
11A31SER00.0380.02920.6140.2940.2940.0000.0000.0000.000
12A32THR0-0.016-0.02019.873-0.152-0.1520.0000.0000.0000.000
13A33GLU-1-0.844-0.92322.543-10.994-10.9940.0000.0000.0000.000
14A34PRO0-0.0220.00225.2820.0290.0290.0000.0000.0000.000
15A35GLY00.0230.00627.1810.2880.2880.0000.0000.0000.000
16A36LEU0-0.0070.00230.419-0.083-0.0830.0000.0000.0000.000
17A37VAL00.0520.01931.363-0.026-0.0260.0000.0000.0000.000
18A38LEU0-0.049-0.02234.0460.2990.2990.0000.0000.0000.000
19A39THR0-0.022-0.00936.767-0.104-0.1040.0000.0000.0000.000
20A40LEU0-0.019-0.00939.1140.1890.1890.0000.0000.0000.000
21A41GLY00.0200.01341.967-0.176-0.1760.0000.0000.0000.000
22A42GLN0-0.030-0.05644.4760.1430.1430.0000.0000.0000.000
23A43GLY0-0.001-0.02542.487-0.219-0.2190.0000.0000.0000.000
24A44ASP-1-0.904-0.95143.475-6.767-6.7670.0000.0000.0000.000
25A45VAL0-0.019-0.01040.1580.0450.0450.0000.0000.0000.000
26A46GLY00.0790.03239.381-0.170-0.1700.0000.0000.0000.000
27A47GLN00.0280.00137.373-0.194-0.1940.0000.0000.0000.000
28A48LEU0-0.022-0.01037.647-0.185-0.1850.0000.0000.0000.000
29A49GLY00.0180.01337.053-0.104-0.1040.0000.0000.0000.000
30A50LEU0-0.051-0.04138.004-0.014-0.0140.0000.0000.0000.000
31A51GLY00.0230.00140.5340.1880.1880.0000.0000.0000.000
32A52GLU-1-0.916-0.96842.140-6.813-6.8130.0000.0000.0000.000
33A53ASN0-0.031-0.01644.7940.1910.1910.0000.0000.0000.000
34A54VAL0-0.086-0.03744.5160.1550.1550.0000.0000.0000.000
35A55MET00.0490.03444.979-0.114-0.1140.0000.0000.0000.000
36A56GLU-1-0.817-0.89946.652-6.306-6.3060.0000.0000.0000.000
37A57ARG10.8260.93043.6926.7776.7770.0000.0000.0000.000
38A58LYS10.9440.98646.2535.8955.8950.0000.0000.0000.000
39A59LYS10.8550.91846.3126.3556.3550.0000.0000.0000.000
40A60PRO00.0190.01241.0770.0110.0110.0000.0000.0000.000
41A61ALA0-0.030-0.01941.6880.1410.1410.0000.0000.0000.000
42A62LEU0-0.019-0.00736.588-0.141-0.1410.0000.0000.0000.000
43A63VAL00.0050.01335.1470.1510.1510.0000.0000.0000.000
44A64SER0-0.042-0.02235.289-0.162-0.1620.0000.0000.0000.000
45A65ILE00.0220.01229.135-0.044-0.0440.0000.0000.0000.000
46A66PRO0-0.019-0.01328.8920.0440.0440.0000.0000.0000.000
47A67GLU-1-0.760-0.80623.712-12.374-12.3740.0000.0000.0000.000
48A68ASP-1-0.875-0.92526.301-10.525-10.5250.0000.0000.0000.000
49A69VAL0-0.034-0.02625.953-0.478-0.4780.0000.0000.0000.000
50A70VAL0-0.031-0.01421.8450.0990.0990.0000.0000.0000.000
51A71GLN0-0.040-0.04623.868-0.605-0.6050.0000.0000.0000.000
52A72ALA0-0.0030.00126.4070.0040.0040.0000.0000.0000.000
53A73GLU-1-0.845-0.89727.726-10.801-10.8010.0000.0000.0000.000
54A74ALA0-0.037-0.00930.4930.0910.0910.0000.0000.0000.000
55A75GLY00.0500.03633.405-0.158-0.1580.0000.0000.0000.000
56A76GLY0-0.029-0.03233.8940.2510.2510.0000.0000.0000.000
57A77MET00.011-0.01136.7810.2080.2080.0000.0000.0000.000
58A78HIS0-0.021-0.00630.3270.3520.3520.0000.0000.0000.000
59A79THR0-0.0110.00432.529-0.048-0.0480.0000.0000.0000.000
60A80VAL00.0050.00826.512-0.056-0.0560.0000.0000.0000.000
61A81CYS0-0.047-0.01427.9090.0300.0300.0000.0000.0000.000
62A82LEU0-0.0130.00620.259-0.126-0.1260.0000.0000.0000.000
63A83SER00.016-0.02222.759-0.042-0.0420.0000.0000.0000.000
64A84LYS10.9280.95521.22213.02213.0220.0000.0000.0000.000
65A85SER0-0.078-0.07519.372-0.928-0.9280.0000.0000.0000.000
66A86GLY0-0.079-0.04817.841-0.821-0.8210.0000.0000.0000.000
67A87GLN00.0150.00918.888-0.302-0.3020.0000.0000.0000.000
68A88VAL00.0360.01821.6580.1430.1430.0000.0000.0000.000
69A89TYR0-0.021-0.03524.1120.3600.3600.0000.0000.0000.000
70A90SER0-0.031-0.02627.8440.0070.0070.0000.0000.0000.000
71A91PHE00.0070.01030.3030.1010.1010.0000.0000.0000.000
72A92GLY00.0410.02234.080-0.119-0.1190.0000.0000.0000.000
73A93CYS00.0100.00336.651-0.009-0.0090.0000.0000.0000.000
74A94ASN00.038-0.00632.592-0.456-0.4560.0000.0000.0000.000
75A95ASP-1-0.832-0.90035.523-7.704-7.7040.0000.0000.0000.000
76A96GLU-1-0.817-0.91334.657-8.095-8.0950.0000.0000.0000.000
77A97GLY00.0270.00131.570-0.244-0.2440.0000.0000.0000.000
78A98ALA0-0.010-0.00330.069-0.353-0.3530.0000.0000.0000.000
79A99LEU0-0.0050.00929.577-0.382-0.3820.0000.0000.0000.000
80A100GLY0-0.0020.01326.805-0.273-0.2730.0000.0000.0000.000
81A101ARG10.7820.86726.6388.8328.8320.0000.0000.0000.000
82A102ASP-1-0.861-0.90629.131-8.335-8.3350.0000.0000.0000.000
83A103THR0-0.0140.00032.096-0.086-0.0860.0000.0000.0000.000
84A104SER0-0.040-0.04235.3930.2440.2440.0000.0000.0000.000
85A105VAL0-0.074-0.02937.3930.2070.2070.0000.0000.0000.000
86A106GLU-1-0.857-0.92039.346-6.947-6.9470.0000.0000.0000.000
87A107GLY00.0810.05041.3630.0180.0180.0000.0000.0000.000
88A108SER0-0.092-0.05235.977-0.206-0.2060.0000.0000.0000.000
89A109GLU-1-0.839-0.93835.746-7.903-7.9030.0000.0000.0000.000
90A110MET0-0.0160.02236.828-0.146-0.1460.0000.0000.0000.000
91A111VAL0-0.055-0.01536.1740.0920.0920.0000.0000.0000.000
92A112PRO0-0.028-0.01832.035-0.160-0.1600.0000.0000.0000.000
93A113GLY00.0120.01231.0820.1640.1640.0000.0000.0000.000
94A114LYS10.7800.88222.52611.76811.7680.0000.0000.0000.000
95A115VAL0-0.0130.00422.9420.1580.1580.0000.0000.0000.000
96A116GLU-1-0.886-0.93422.280-12.202-12.2020.0000.0000.0000.000
97A117LEU00.0200.00117.576-0.071-0.0710.0000.0000.0000.000
98A118GLN0-0.029-0.00715.698-0.612-0.6120.0000.0000.0000.000
99A119GLU-1-0.797-0.87112.494-20.792-20.7920.0000.0000.0000.000
100A120LYS10.8600.96013.13417.91717.9170.0000.0000.0000.000
101A121VAL00.008-0.00614.613-1.113-1.1130.0000.0000.0000.000
102A122VAL0-0.047-0.04214.6260.2830.2830.0000.0000.0000.000
103A123GLN00.0020.00317.6840.0640.0640.0000.0000.0000.000
104A124VAL0-0.012-0.01020.733-0.343-0.3430.0000.0000.0000.000
105A125SER0-0.010-0.01523.571-0.089-0.0890.0000.0000.0000.000
106A126ALA00.0260.01326.586-0.108-0.1080.0000.0000.0000.000
107A127GLY00.0420.02329.6470.1140.1140.0000.0000.0000.000
108A128ASP-1-0.925-0.96732.439-8.118-8.1180.0000.0000.0000.000
109A129SER0-0.018-0.02133.9470.2560.2560.0000.0000.0000.000
110A130HIS00.0070.04027.701-0.411-0.4110.0000.0000.0000.000
111A131THR00.0230.00925.4040.2010.2010.0000.0000.0000.000
112A132ALA0-0.0030.00222.971-0.159-0.1590.0000.0000.0000.000
113A133ALA00.0100.00120.0410.1770.1770.0000.0000.0000.000
114A134LEU0-0.0210.00615.943-0.279-0.2790.0000.0000.0000.000
115A135THR00.017-0.01611.8660.4120.4120.0000.0000.0000.000
116A136ASP-1-0.773-0.8789.993-26.132-26.1320.0000.0000.0000.000
117A137ASP-1-0.845-0.9017.964-28.992-28.9920.0000.0000.0000.000
118A138GLY0-0.0030.0139.869-1.389-1.3890.0000.0000.0000.000
119A139ARG10.6900.79910.38322.22022.2200.0000.0000.0000.000
120A140VAL00.0420.02414.0770.3880.3880.0000.0000.0000.000
121A141PHE0-0.020-0.01814.6780.0650.0650.0000.0000.0000.000
122A142LEU0-0.014-0.00419.6710.1890.1890.0000.0000.0000.000
123A143TRP0-0.022-0.00821.519-0.340-0.3400.0000.0000.0000.000
124A144GLY00.0590.03526.3650.0600.0600.0000.0000.0000.000
125A145SER0-0.047-0.05730.171-0.029-0.0290.0000.0000.0000.000
126A146PHE00.0180.01627.795-0.051-0.0510.0000.0000.0000.000
127A147ARG10.8810.92433.5778.2168.2160.0000.0000.0000.000
128A148ASP-1-0.772-0.86537.343-7.922-7.9220.0000.0000.0000.000
129A149ASN0-0.057-0.05739.7050.1620.1620.0000.0000.0000.000
130A150ASN0-0.077-0.03142.9070.3090.3090.0000.0000.0000.000
131A151GLY00.0200.01241.8890.1310.1310.0000.0000.0000.000
132A152VAL0-0.030-0.01535.931-0.143-0.1430.0000.0000.0000.000
133A153ILE0-0.026-0.01034.6110.1360.1360.0000.0000.0000.000
134A154GLY00.0240.02033.1520.0020.0020.0000.0000.0000.000
135A155LEU0-0.0170.00926.339-0.033-0.0330.0000.0000.0000.000
136A156LEU00.021-0.00323.290-0.164-0.1640.0000.0000.0000.000
137A157GLU-1-0.854-0.91027.542-10.229-10.2290.0000.0000.0000.000
138A158PRO00.038-0.00130.3480.1030.1030.0000.0000.0000.000
139A159MET0-0.048-0.03234.1100.1240.1240.0000.0000.0000.000
140A160LYS10.7990.90029.3109.9049.9040.0000.0000.0000.000
141A161LYS10.8200.90831.0908.0308.0300.0000.0000.0000.000
142A162SER0-0.049-0.03425.9430.0900.0900.0000.0000.0000.000
143A163MET00.0360.03028.906-0.079-0.0790.0000.0000.0000.000
144A164VAL0-0.0030.01024.471-0.028-0.0280.0000.0000.0000.000
145A165PRO00.0150.01120.842-0.039-0.0390.0000.0000.0000.000
146A166VAL00.0020.01621.372-0.090-0.0900.0000.0000.0000.000
147A167GLN00.0000.01113.802-0.803-0.8030.0000.0000.0000.000
148A168VAL00.0210.01118.1910.5170.5170.0000.0000.0000.000
149A169GLN0-0.058-0.03910.501-0.034-0.0340.0000.0000.0000.000
150A170LEU0-0.0100.00015.5540.9190.9190.0000.0000.0000.000
151A171ASP-1-0.914-0.96014.105-19.462-19.4620.0000.0000.0000.000
152A172VAL0-0.032-0.01311.974-2.005-2.0050.0000.0000.0000.000
153A173PRO0-0.004-0.0029.1981.2971.2970.0000.0000.0000.000
154A174VAL00.0070.00112.2851.0041.0040.0000.0000.0000.000
155A175VAL0-0.010-0.01013.583-0.902-0.9020.0000.0000.0000.000
156A176LYS10.8050.89716.01713.49113.4910.0000.0000.0000.000
157A177VAL00.0120.00819.735-0.046-0.0460.0000.0000.0000.000
158A178ALA00.000-0.00322.4350.2560.2560.0000.0000.0000.000
159A179SER00.0450.00726.172-0.307-0.3070.0000.0000.0000.000
160A180GLY0-0.0060.00829.2030.1740.1740.0000.0000.0000.000
161A181ASN0-0.049-0.04032.666-0.207-0.2070.0000.0000.0000.000
162A182ASP-1-0.807-0.90633.463-8.821-8.8210.0000.0000.0000.000
163A183HIS0-0.066-0.03130.6480.1170.1170.0000.0000.0000.000
164A184LEU00.0530.04223.467-0.054-0.0540.0000.0000.0000.000
165A185VAL0-0.043-0.03525.4660.0260.0260.0000.0000.0000.000
166A186MET0-0.007-0.00120.178-0.421-0.4210.0000.0000.0000.000
167A187LEU0-0.0160.00319.6330.2980.2980.0000.0000.0000.000
168A188THR00.0580.01415.805-0.666-0.6660.0000.0000.0000.000
169A189ALA00.001-0.01012.4450.6600.6600.0000.0000.0000.000
170A190ASP-1-0.893-0.93613.569-22.277-22.2770.0000.0000.0000.000
171A191GLY0-0.039-0.02316.1681.0721.0720.0000.0000.0000.000
172A192ASP-1-0.819-0.89018.970-14.616-14.6160.0000.0000.0000.000
173A193LEU00.0190.01220.704-0.318-0.3180.0000.0000.0000.000
174A194TYR0-0.016-0.01518.6790.7580.7580.0000.0000.0000.000
175A195THR0-0.019-0.01123.5210.0310.0310.0000.0000.0000.000
176A196LEU0-0.010-0.00224.570-0.048-0.0480.0000.0000.0000.000
177A197GLY00.0680.04428.424-0.019-0.0190.0000.0000.0000.000
178A198CYS0-0.018-0.00331.3440.2510.2510.0000.0000.0000.000
179A199GLY00.023-0.00334.523-0.187-0.1870.0000.0000.0000.000
180A200GLU-1-0.826-0.92235.905-7.539-7.5390.0000.0000.0000.000
181A201GLN00.0120.01038.5880.2380.2380.0000.0000.0000.000
182A202GLY00.0210.02037.0350.0280.0280.0000.0000.0000.000
183A203GLN00.0730.02134.015-0.090-0.0900.0000.0000.0000.000
184A204LEU0-0.015-0.00430.286-0.327-0.3270.0000.0000.0000.000
185A205GLY0-0.0020.00830.553-0.353-0.3530.0000.0000.0000.000
186A206ARG10.8000.87028.43510.92110.9210.0000.0000.0000.000
187A207VAL0-0.016-0.01032.167-0.074-0.0740.0000.0000.0000.000
188A208PRO00.0610.03734.8840.2250.2250.0000.0000.0000.000
189A209GLU-1-0.803-0.89935.541-8.803-8.8030.0000.0000.0000.000
190A210LEU0-0.089-0.03536.0610.1980.1980.0000.0000.0000.000
191A211PHE00.0220.01836.0800.0240.0240.0000.0000.0000.000
192A212ALA0-0.0240.00641.2950.1800.1800.0000.0000.0000.000
193A213ASN0-0.049-0.03243.8630.0530.0530.0000.0000.0000.000
194A214ARG10.9120.94339.7727.7387.7380.0000.0000.0000.000
195A215GLY00.0810.06743.085-0.047-0.0470.0000.0000.0000.000
196A216GLY00.0500.00338.873-0.088-0.0880.0000.0000.0000.000
197A217ARG10.8480.88038.0647.5307.5300.0000.0000.0000.000
198A218GLN0-0.030-0.01339.3700.0030.0030.0000.0000.0000.000
199A219GLY0-0.0010.00036.8720.0210.0210.0000.0000.0000.000
200A220LEU00.0140.01434.644-0.268-0.2680.0000.0000.0000.000
201A221GLU-1-0.844-0.93231.199-9.237-9.2370.0000.0000.0000.000
202A222ARG10.8100.89430.3069.1589.1580.0000.0000.0000.000
203A223LEU0-0.031-0.00730.271-0.328-0.3280.0000.0000.0000.000
204A224LEU00.0010.01629.553-0.223-0.2230.0000.0000.0000.000
205A225VAL00.0000.01024.687-0.443-0.4430.0000.0000.0000.000
206A226PRO00.0490.02721.8020.2440.2440.0000.0000.0000.000
207A227LYS10.8660.93723.89811.75211.7520.0000.0000.0000.000
208A228CYS00.0150.01422.899-0.058-0.0580.0000.0000.0000.000
209A229VAL0-0.0070.00924.6830.5230.5230.0000.0000.0000.000
210A230MET0-0.041-0.00825.280-0.429-0.4290.0000.0000.0000.000
211A231LEU00.0510.01628.2900.5020.5020.0000.0000.0000.000
212A232LYS10.8870.94229.37010.15110.1510.0000.0000.0000.000
213A233SER0-0.029-0.02628.9720.0780.0780.0000.0000.0000.000
214A234ARG10.9290.97631.1229.3449.3440.0000.0000.0000.000
215A235GLY00.0350.03234.088-0.062-0.0620.0000.0000.0000.000
216A236SER0-0.070-0.03931.827-0.189-0.1890.0000.0000.0000.000
217A237ARG11.0251.01326.54811.36511.3650.0000.0000.0000.000
218A238GLY00.0380.01526.0030.3330.3330.0000.0000.0000.000
219A239HIS0-0.062-0.05922.5240.9340.9340.0000.0000.0000.000
220A240VAL0-0.044-0.01625.430-0.366-0.3660.0000.0000.0000.000
221A241ARG10.8520.93519.34715.41015.4100.0000.0000.0000.000
222A242PHE0-0.045-0.04322.7620.6890.6890.0000.0000.0000.000
223A243GLN0-0.005-0.00721.624-0.969-0.9690.0000.0000.0000.000
224A244ASP-1-0.804-0.88922.147-13.759-13.7590.0000.0000.0000.000
225A245ALA0-0.0080.00824.1700.3300.3300.0000.0000.0000.000
226A246PHE00.0400.02126.130-0.286-0.2860.0000.0000.0000.000
227A247CYS0-0.028-0.00628.785-0.006-0.0060.0000.0000.0000.000
228A248GLY00.0400.03931.3420.0630.0630.0000.0000.0000.000
229A249ALA00.0120.01934.533-0.177-0.1770.0000.0000.0000.000
230A250TYR00.0180.00036.397-0.045-0.0450.0000.0000.0000.000
231A251PHE0-0.023-0.01035.6000.1070.1070.0000.0000.0000.000
232A252THR0-0.0040.00929.422-0.234-0.2340.0000.0000.0000.000
233A253PHE00.0010.00331.1130.2320.2320.0000.0000.0000.000
234A254ALA00.001-0.00427.336-0.420-0.4200.0000.0000.0000.000
235A255ILE0-0.0020.01527.1610.3820.3820.0000.0000.0000.000
236A256SER00.008-0.01126.150-0.499-0.4990.0000.0000.0000.000
237A257HIS00.0630.01920.4600.5390.5390.0000.0000.0000.000
238A258GLU-1-0.886-0.93225.271-10.602-10.6020.0000.0000.0000.000
239A259GLY00.0180.02128.3770.3010.3010.0000.0000.0000.000
240A260HIS0-0.100-0.04429.8730.5620.5620.0000.0000.0000.000
241A261VAL00.0410.02230.852-0.395-0.3950.0000.0000.0000.000
242A262TYR0-0.028-0.03030.7420.4520.4520.0000.0000.0000.000
243A263GLY00.0650.04132.506-0.217-0.2170.0000.0000.0000.000
244A264PHE0-0.052-0.01829.1640.0870.0870.0000.0000.0000.000
245A265GLY00.0400.01335.264-0.193-0.1930.0000.0000.0000.000
246A266LEU00.0250.01537.4320.1750.1750.0000.0000.0000.000
247A267SER0-0.009-0.03040.468-0.106-0.1060.0000.0000.0000.000
248A268ASN00.0690.04842.959-0.003-0.0030.0000.0000.0000.000
249A269TYR00.0210.00445.4420.1190.1190.0000.0000.0000.000
250A270HIS10.8010.88644.7966.7246.7240.0000.0000.0000.000
251A271GLN00.0870.05240.8850.0630.0630.0000.0000.0000.000
252A272LEU0-0.0150.01036.254-0.217-0.2170.0000.0000.0000.000
253A273GLY0-0.013-0.00339.108-0.154-0.1540.0000.0000.0000.000
254A274THR0-0.0380.00440.854-0.060-0.0600.0000.0000.0000.000
255A275PRO00.0330.00043.1990.0970.0970.0000.0000.0000.000
256A276GLY00.0060.00146.1270.1670.1670.0000.0000.0000.000
257A277THR00.0150.00846.037-0.098-0.0980.0000.0000.0000.000
258A278GLU-1-0.932-0.95945.714-6.728-6.7280.0000.0000.0000.000
259A279SER00.0140.00041.244-0.116-0.1160.0000.0000.0000.000
260A280CYS0-0.082-0.02538.8220.0650.0650.0000.0000.0000.000
261A281PHE00.0620.01937.256-0.277-0.2770.0000.0000.0000.000
262A282ILE0-0.031-0.00634.937-0.261-0.2610.0000.0000.0000.000
263A283PRO00.0100.00931.2430.2080.2080.0000.0000.0000.000
264A284GLN0-0.052-0.02534.1110.2730.2730.0000.0000.0000.000
265A285ASN0-0.045-0.02135.058-0.065-0.0650.0000.0000.0000.000
266A286LEU00.0300.01735.8960.2640.2640.0000.0000.0000.000
267A287THR0-0.023-0.02038.214-0.098-0.0980.0000.0000.0000.000
268A288SER0-0.005-0.01440.575-0.022-0.0220.0000.0000.0000.000
269A289PHE00.0700.01636.5360.0390.0390.0000.0000.0000.000
270A290LYS10.8380.93636.7168.3928.3920.0000.0000.0000.000
271A291ASN00.0500.00938.2720.2450.2450.0000.0000.0000.000
272A292SER00.0270.01038.343-0.180-0.1800.0000.0000.0000.000
273A293THR0-0.037-0.01038.381-0.096-0.0960.0000.0000.0000.000
274A294LYS10.8870.96037.4177.7417.7410.0000.0000.0000.000
275A295SER00.0220.02131.053-0.126-0.1260.0000.0000.0000.000
276A296TRP00.006-0.02132.667-0.001-0.0010.0000.0000.0000.000
277A297VAL00.006-0.00828.939-0.340-0.3400.0000.0000.0000.000
278A298GLY0-0.0020.01128.924-0.407-0.4070.0000.0000.0000.000
279A299PHE0-0.068-0.04031.0350.3850.3850.0000.0000.0000.000
280A300SER00.0350.02931.969-0.215-0.2150.0000.0000.0000.000
281A301GLY00.0750.00434.4530.1900.1900.0000.0000.0000.000
282A302GLY00.0510.05237.048-0.165-0.1650.0000.0000.0000.000
283A303GLN0-0.044-0.04339.570-0.043-0.0430.0000.0000.0000.000
284A304HIS00.016-0.00141.7830.0550.0550.0000.0000.0000.000
285A305HIS0-0.057-0.03141.7480.2460.2460.0000.0000.0000.000
286A306THR00.028-0.00337.000-0.236-0.2360.0000.0000.0000.000
287A307VAL00.0050.00937.9460.2320.2320.0000.0000.0000.000
288A308CYS0-0.058-0.01135.392-0.242-0.2420.0000.0000.0000.000
289A309MET00.0170.02032.7140.2310.2310.0000.0000.0000.000
290A310ASP-1-0.741-0.84633.869-8.786-8.7860.0000.0000.0000.000
291A311SER00.004-0.00731.661-0.073-0.0730.0000.0000.0000.000
292A312GLU-1-0.936-0.95233.130-8.526-8.5260.0000.0000.0000.000
293A313GLY0-0.067-0.03535.6140.2510.2510.0000.0000.0000.000
294A314LYS10.8320.91837.0878.3988.3980.0000.0000.0000.000
295A315ALA00.0420.01737.834-0.254-0.2540.0000.0000.0000.000
296A316TYR0-0.046-0.06838.7480.3400.3400.0000.0000.0000.000
297A317SER0-0.023-0.01740.198-0.171-0.1710.0000.0000.0000.000
298A318LEU0-0.039-0.01039.5420.0990.0990.0000.0000.0000.000
299A319GLY00.0230.00443.256-0.139-0.1390.0000.0000.0000.000
300A320ARG10.8250.86845.1596.6586.6580.0000.0000.0000.000
301A321ALA00.0240.00647.420-0.088-0.0880.0000.0000.0000.000
302A322GLU-1-0.822-0.87350.012-6.174-6.1740.0000.0000.0000.000
303A323TYR00.021-0.00150.037-0.208-0.2080.0000.0000.0000.000
304A324GLY00.0790.06150.331-0.047-0.0470.0000.0000.0000.000
305A325ARG10.8750.92845.1976.7626.7620.0000.0000.0000.000
306A326LEU0-0.036-0.01244.820-0.181-0.1810.0000.0000.0000.000
307A327GLY00.0530.04445.697-0.100-0.1000.0000.0000.0000.000
308A328LEU0-0.038-0.03246.3000.0160.0160.0000.0000.0000.000
309A329GLY0-0.031-0.01349.3600.1030.1030.0000.0000.0000.000
310A330GLU-1-0.869-0.96252.674-5.943-5.9430.0000.0000.0000.000
311A331GLY0-0.0240.00255.7020.0280.0280.0000.0000.0000.000
312A332ALA0-0.0370.00251.2760.0050.0050.0000.0000.0000.000
313A333GLU-1-0.880-0.94953.062-5.724-5.7240.0000.0000.0000.000
314A334GLU-1-0.834-0.90049.002-6.625-6.6250.0000.0000.0000.000
315A335LYS10.8240.90946.7526.4456.4450.0000.0000.0000.000
316A336SER00.0340.02045.458-0.107-0.1070.0000.0000.0000.000
317A337ILE0-0.010-0.01543.482-0.143-0.1430.0000.0000.0000.000
318A338PRO0-0.0060.01839.8810.1180.1180.0000.0000.0000.000
319A339THR0-0.023-0.02042.2390.1480.1480.0000.0000.0000.000
320A340LEU0-0.038-0.01842.894-0.080-0.0800.0000.0000.0000.000
321A341ILE00.0270.01342.1330.1740.1740.0000.0000.0000.000
322A342SER0-0.025-0.01544.575-0.087-0.0870.0000.0000.0000.000
323A343ARG10.8660.94746.9296.2686.2680.0000.0000.0000.000
324A344LEU00.0200.00341.363-0.025-0.0250.0000.0000.0000.000
325A345PRO0-0.0050.01041.9600.0190.0190.0000.0000.0000.000
326A346ALA00.0080.01138.609-0.102-0.1020.0000.0000.0000.000
327A347VAL00.0270.00035.811-0.075-0.0750.0000.0000.0000.000
328A348SER0-0.053-0.02632.403-0.154-0.1540.0000.0000.0000.000
329A349SER00.0230.00331.417-0.341-0.3410.0000.0000.0000.000
330A350VAL0-0.005-0.01633.2520.3270.3270.0000.0000.0000.000
331A351ALA00.0330.02233.760-0.312-0.3120.0000.0000.0000.000
332A352CYS0-0.088-0.03135.8230.3480.3480.0000.0000.0000.000
333A353GLY00.1160.07837.218-0.205-0.2050.0000.0000.0000.000
334A354ALA0-0.013-0.02139.6520.0520.0520.0000.0000.0000.000
335A355SER0-0.023-0.03941.8790.0210.0210.0000.0000.0000.000
336A356VAL00.0190.03341.6470.1720.1720.0000.0000.0000.000
337A357GLY00.0070.01140.695-0.216-0.2160.0000.0000.0000.000
338A358TYR00.025-0.00738.3530.1280.1280.0000.0000.0000.000
339A359ALA0-0.009-0.00937.823-0.188-0.1880.0000.0000.0000.000
340A360VAL00.0040.01534.8330.2200.2200.0000.0000.0000.000
341A361THR0-0.010-0.04136.509-0.157-0.1570.0000.0000.0000.000
342A362LYS10.8700.91733.7359.0099.0090.0000.0000.0000.000
343A363ASP-1-0.824-0.85936.166-7.942-7.9420.0000.0000.0000.000
344A364GLY00.0250.02836.7990.1150.1150.0000.0000.0000.000
345A365ARG10.7750.87037.7497.4117.4110.0000.0000.0000.000
346A366VAL00.0420.01538.710-0.216-0.2160.0000.0000.0000.000
347A367PHE0-0.002-0.00440.5350.2440.2440.0000.0000.0000.000
348A368ALA00.0300.00941.932-0.211-0.2110.0000.0000.0000.000
349A369TRP0-0.032-0.01440.8420.1500.1500.0000.0000.0000.000
350A370GLY00.006-0.00345.358-0.188-0.1880.0000.0000.0000.000
351A371MET00.0280.01047.3590.1100.1100.0000.0000.0000.000
352A372GLY00.0290.01047.888-0.145-0.1450.0000.0000.0000.000
353A373THR0-0.016-0.00450.166-0.038-0.0380.0000.0000.0000.000
354A374ASN0-0.0120.00545.7090.1650.1650.0000.0000.0000.000
355A375TYR0-0.017-0.03646.970-0.092-0.0920.0000.0000.0000.000
356A376GLN00.0050.00441.3890.1010.1010.0000.0000.0000.000
357A377LEU00.0130.03543.845-0.184-0.1840.0000.0000.0000.000
358A378GLY00.0160.01045.620-0.048-0.0480.0000.0000.0000.000
359A379THR00.0400.01046.4790.0360.0360.0000.0000.0000.000
360A380GLY0-0.080-0.05249.8860.1120.1120.0000.0000.0000.000
361A381GLN0-0.045-0.01651.5130.1000.1000.0000.0000.0000.000
362A382ASP-1-0.799-0.87351.479-5.981-5.9810.0000.0000.0000.000
363A383GLU-1-0.952-0.96753.003-5.619-5.6190.0000.0000.0000.000
364A384ASP-1-0.844-0.93451.524-6.311-6.3110.0000.0000.0000.000
365A385ALA0-0.030-0.00549.4120.0960.0960.0000.0000.0000.000
366A386TRP00.0230.01449.800-0.162-0.1620.0000.0000.0000.000
367A387SER0-0.069-0.02749.555-0.047-0.0470.0000.0000.0000.000
368A388PRO0-0.034-0.01545.2220.0380.0380.0000.0000.0000.000
369A389VAL0-0.0060.00147.1300.1360.1360.0000.0000.0000.000
370A390GLU-1-0.859-0.91644.868-7.177-7.1770.0000.0000.0000.000
371A391MET0-0.0200.00342.0300.0690.0690.0000.0000.0000.000
372A392MET00.0130.00544.9040.0080.0080.0000.0000.0000.000
373A393GLY00.002-0.01246.064-0.041-0.0410.0000.0000.0000.000
374A394LYS11.0031.00046.1326.4486.4480.0000.0000.0000.000
375A395GLN0-0.022-0.01441.181-0.181-0.1810.0000.0000.0000.000
376A396LEU00.0290.01240.118-0.223-0.2230.0000.0000.0000.000
377A397GLU-1-0.919-0.95442.351-6.653-6.6530.0000.0000.0000.000
378A398ASN0-0.072-0.04042.967-0.068-0.0680.0000.0000.0000.000
379A399ARG10.8860.94238.2027.8427.8420.0000.0000.0000.000
380A400VAL0-0.053-0.01234.8180.2070.2070.0000.0000.0000.000
381A401VAL0-0.019-0.02435.527-0.177-0.1770.0000.0000.0000.000
382A402LEU0-0.035-0.01929.483-0.084-0.0840.0000.0000.0000.000
383A403SER0-0.034-0.02830.438-0.216-0.2160.0000.0000.0000.000
384A404VAL00.003-0.00132.6090.2680.2680.0000.0000.0000.000
385A405SER00.0180.01231.907-0.096-0.0960.0000.0000.0000.000
386A406SER0-0.023-0.03234.5240.2740.2740.0000.0000.0000.000
387A407GLY00.0980.06736.795-0.180-0.1800.0000.0000.0000.000
388A408GLY0-0.063-0.04738.2190.1770.1770.0000.0000.0000.000
389A409GLN0-0.020-0.02641.4980.1170.1170.0000.0000.0000.000
390A410HIS0-0.0050.01336.0960.3740.3740.0000.0000.0000.000
391A411THR0-0.017-0.01938.445-0.131-0.1310.0000.0000.0000.000
392A412VAL00.0020.00533.2350.1280.1280.0000.0000.0000.000
393A413LEU0-0.005-0.01835.332-0.100-0.1000.0000.0000.0000.000
394A414LEU00.0180.02728.5500.0210.0210.0000.0000.0000.000
395A415VAL0-0.024-0.01832.9790.0660.0660.0000.0000.0000.000
396A416LYS10.8700.92630.8499.8509.8500.0000.0000.0000.000
397A417ASP-1-0.859-0.91634.307-8.154-8.1540.0000.0000.0000.000
398A418LYS10.9180.95336.2337.6887.6880.0000.0000.0000.000
399A419GLU-1-0.840-0.89133.944-9.017-9.0170.0000.0000.0000.000
400A420GLN0-0.083-0.05236.8460.0100.0100.0000.0000.0000.000
401A421SER0-0.017-0.00836.4310.1690.1690.0000.0000.0000.000