FMO DATABASE

FMODB ID: MVZ1Z

Calculation Name: 3GRE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GRE

Chain ID: A

ChEMBL ID:

UniProt ID: P22219

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	411
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7368869.899954
FMO2-HF: Nuclear repulsion	7206272.666977
FMO2-HF: Total energy	-162597.232977
FMO2-MP2: Total energy	-163066.653831

3D Structure

Snapshot

Ligand structure

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/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1031:GLU)

Summations of interaction energy for fragment #1(A:1031: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.
32.225	35.097	0.084	-1.261	-1.697	0.006

Interaction energy analysis for fragmet #1(A:1031:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.940 / q_NPA : -0.977

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 ES EX CT+mix DI(MP2)

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].
3	A	1033	ILE	0	0.070	0.019	3.776	-0.619	1.386	-0.012	-0.984	-1.010	0.004
4	A	1034	GLU	-1	-0.869	-0.922	5.893	19.223	19.223	0.000	0.000	0.000	0.000
5	A	1035	LYS	1	0.919	0.953	8.195	-23.537	-23.537	0.000	0.000	0.000	0.000
6	A	1036	PHE	0	-0.001	-0.022	5.559	-1.145	-1.145	0.000	0.000	0.000	0.000
7	A	1037	LEU	0	0.015	0.013	9.737	-0.860	-0.860	0.000	0.000	0.000	0.000
8	A	1038	SER	0	-0.029	-0.060	12.227	-0.825	-0.825	0.000	0.000	0.000	0.000
9	A	1039	THR	0	0.021	0.009	14.052	-1.137	-1.137	0.000	0.000	0.000	0.000
10	A	1040	PHE	0	-0.148	-0.012	13.119	-0.712	-0.712	0.000	0.000	0.000	0.000
11	A	1041	LYS	1	0.903	1.029	12.382	-20.442	-20.442	0.000	0.000	0.000	0.000
12	A	1042	ILE	0	0.000	-0.040	14.432	0.920	0.920	0.000	0.000	0.000	0.000
13	A	1043	LEU	0	-0.008	0.052	14.732	0.130	0.130	0.000	0.000	0.000	0.000
14	A	1044	PRO	0	0.024	-0.064	9.539	-0.119	-0.119	0.000	0.000	0.000	0.000
15	A	1045	PRO	0	0.054	0.039	12.646	-0.650	-0.650	0.000	0.000	0.000	0.000
16	A	1046	LEU	0	0.072	0.025	12.700	1.401	1.401	0.000	0.000	0.000	0.000
17	A	1047	ARG	1	0.867	0.922	12.620	-16.032	-16.032	0.000	0.000	0.000	0.000
18	A	1048	ASP	-1	-0.889	-0.944	8.904	24.327	24.327	0.000	0.000	0.000	0.000
19	A	1049	TYR	0	-0.119	-0.063	7.859	3.411	3.411	0.000	0.000	0.000	0.000
20	A	1050	LYS	1	0.988	0.974	3.039	-52.434	-51.567	0.096	-0.277	-0.687	0.002
21	A	1051	GLU	-1	-0.745	-0.857	8.129	27.178	27.178	0.000	0.000	0.000	0.000
22	A	1052	PHE	0	0.002	-0.021	10.196	-2.164	-2.164	0.000	0.000	0.000	0.000
23	A	1053	GLY	0	-0.034	-0.014	11.581	-1.547	-1.547	0.000	0.000	0.000	0.000
24	A	1054	PRO	0	-0.019	-0.018	12.635	0.105	0.105	0.000	0.000	0.000	0.000
25	A	1055	ILE	0	-0.007	0.011	13.858	-0.742	-0.742	0.000	0.000	0.000	0.000
26	A	1056	GLN	0	-0.083	-0.045	16.790	-0.586	-0.586	0.000	0.000	0.000	0.000
27	A	1057	GLU	-1	-0.894	-0.942	19.942	12.641	12.641	0.000	0.000	0.000	0.000
28	A	1058	ILE	0	-0.026	-0.017	22.928	-0.216	-0.216	0.000	0.000	0.000	0.000
29	A	1059	VAL	0	-0.006	0.000	25.721	-0.241	-0.241	0.000	0.000	0.000	0.000
30	A	1060	ARG	1	0.796	0.880	28.513	-9.123	-9.123	0.000	0.000	0.000	0.000
31	A	1061	SER	0	0.010	-0.010	32.070	0.053	0.053	0.000	0.000	0.000	0.000
32	A	1062	PRO	0	0.033	0.026	33.709	-0.108	-0.108	0.000	0.000	0.000	0.000
33	A	1063	ASN	0	-0.001	-0.010	36.225	-0.288	-0.288	0.000	0.000	0.000	0.000
34	A	1064	MET	0	-0.003	-0.005	39.068	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	1065	GLY	0	0.025	0.014	41.495	-0.155	-0.155	0.000	0.000	0.000	0.000
36	A	1066	ASN	0	-0.026	-0.010	43.159	-0.317	-0.317	0.000	0.000	0.000	0.000
37	A	1067	LEU	0	-0.058	-0.023	41.601	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	1068	ARG	1	0.895	0.938	42.862	-7.374	-7.374	0.000	0.000	0.000	0.000
39	A	1069	GLY	0	0.065	0.054	46.029	-0.131	-0.131	0.000	0.000	0.000	0.000
40	A	1070	LYS	1	0.917	0.963	46.465	-6.868	-6.868	0.000	0.000	0.000	0.000
41	A	1071	LEU	0	-0.009	-0.002	44.402	0.162	0.162	0.000	0.000	0.000	0.000
42	A	1072	ILE	0	-0.083	-0.060	40.345	-0.156	-0.156	0.000	0.000	0.000	0.000
43	A	1073	ALA	0	0.046	0.031	40.706	0.017	0.017	0.000	0.000	0.000	0.000
44	A	1074	THR	0	-0.011	-0.004	42.503	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	1075	LEU	0	-0.030	-0.012	36.403	0.013	0.013	0.000	0.000	0.000	0.000
46	A	1076	MET	0	0.078	0.032	40.365	0.003	0.003	0.000	0.000	0.000	0.000
47	A	1077	GLU	-1	-0.788	-0.826	34.430	9.525	9.525	0.000	0.000	0.000	0.000
48	A	1078	ASN	0	-0.042	-0.029	34.668	0.140	0.140	0.000	0.000	0.000	0.000
49	A	1079	GLU	-1	-0.845	-0.892	38.430	7.260	7.260	0.000	0.000	0.000	0.000
50	A	1080	PRO	0	-0.083	-0.053	41.660	0.074	0.074	0.000	0.000	0.000	0.000
51	A	1081	ASN	0	-0.083	-0.050	38.792	-0.118	-0.118	0.000	0.000	0.000	0.000
52	A	1082	SER	0	0.057	0.038	40.179	0.079	0.079	0.000	0.000	0.000	0.000
53	A	1083	ILE	0	-0.009	-0.001	35.299	0.318	0.318	0.000	0.000	0.000	0.000
54	A	1084	THR	0	-0.078	-0.058	35.067	-0.137	-0.137	0.000	0.000	0.000	0.000
55	A	1085	SER	0	0.012	0.001	32.236	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	1086	SER	0	0.020	0.019	32.000	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	1087	ALA	0	-0.031	0.001	28.533	-0.051	-0.051	0.000	0.000	0.000	0.000
58	A	1088	VAL	0	0.031	-0.004	29.421	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	1089	SER	0	-0.034	0.004	23.492	0.049	0.049	0.000	0.000	0.000	0.000
60	A	1090	PRO	0	0.010	-0.001	26.117	-0.132	-0.132	0.000	0.000	0.000	0.000
61	A	1091	GLY	0	0.045	0.010	25.825	0.474	0.474	0.000	0.000	0.000	0.000
62	A	1092	GLU	-1	-0.886	-0.939	25.623	10.557	10.557	0.000	0.000	0.000	0.000
63	A	1093	THR	0	-0.021	-0.020	25.410	-0.316	-0.316	0.000	0.000	0.000	0.000
64	A	1094	PRO	0	-0.013	0.013	26.242	0.366	0.366	0.000	0.000	0.000	0.000
65	A	1095	TYR	0	-0.051	-0.049	21.704	-0.179	-0.179	0.000	0.000	0.000	0.000
66	A	1096	LEU	0	-0.001	0.010	28.294	0.010	0.010	0.000	0.000	0.000	0.000
67	A	1097	ILE	0	-0.020	-0.005	25.750	0.219	0.219	0.000	0.000	0.000	0.000
68	A	1098	THR	0	0.017	0.006	29.212	-0.183	-0.183	0.000	0.000	0.000	0.000
69	A	1099	GLY	0	0.044	0.009	30.812	0.380	0.380	0.000	0.000	0.000	0.000
70	A	1100	SER	0	0.038	0.031	32.166	-0.230	-0.230	0.000	0.000	0.000	0.000
71	A	1101	ASP	-1	-0.834	-0.944	34.603	8.340	8.340	0.000	0.000	0.000	0.000
72	A	1102	GLN	0	-0.004	-0.003	35.918	0.018	0.018	0.000	0.000	0.000	0.000
73	A	1103	GLY	0	-0.036	-0.007	31.876	0.150	0.150	0.000	0.000	0.000	0.000
74	A	1104	VAL	0	0.000	0.006	30.194	0.452	0.452	0.000	0.000	0.000	0.000
75	A	1105	ILE	0	-0.016	-0.017	26.117	-0.206	-0.206	0.000	0.000	0.000	0.000
76	A	1106	LYS	1	0.822	0.891	28.861	-9.698	-9.698	0.000	0.000	0.000	0.000
77	A	1107	ILE	0	-0.017	0.006	24.645	0.007	0.007	0.000	0.000	0.000	0.000
78	A	1108	TRP	0	0.025	-0.009	28.079	-0.097	-0.097	0.000	0.000	0.000	0.000
79	A	1109	ASN	0	0.065	0.026	28.853	0.030	0.030	0.000	0.000	0.000	0.000
80	A	1110	LEU	0	0.029	0.004	30.066	-0.358	-0.358	0.000	0.000	0.000	0.000
81	A	1111	LYS	1	0.891	0.953	30.658	-10.514	-10.514	0.000	0.000	0.000	0.000
82	A	1112	GLU	-1	-0.931	-0.975	31.720	10.102	10.102	0.000	0.000	0.000	0.000
83	A	1113	ILE	0	-0.004	0.005	33.679	-0.274	-0.274	0.000	0.000	0.000	0.000
84	A	1114	ILE	0	-0.083	-0.047	36.110	-0.309	-0.309	0.000	0.000	0.000	0.000
85	A	1115	VAL	0	-0.029	-0.020	36.046	-0.236	-0.236	0.000	0.000	0.000	0.000
86	A	1116	GLY	0	-0.016	-0.011	36.505	-0.170	-0.170	0.000	0.000	0.000	0.000
87	A	1117	GLU	-1	-0.979	-0.972	37.614	7.355	7.355	0.000	0.000	0.000	0.000
88	A	1118	VAL	0	-0.016	0.007	34.573	-0.127	-0.127	0.000	0.000	0.000	0.000
89	A	1119	TYR	0	-0.023	-0.033	36.172	0.140	0.140	0.000	0.000	0.000	0.000
90	A	1120	SER	0	-0.006	0.005	34.496	-0.119	-0.119	0.000	0.000	0.000	0.000
91	A	1121	SER	0	-0.087	-0.072	30.966	0.272	0.272	0.000	0.000	0.000	0.000
92	A	1122	SER	0	-0.018	-0.019	27.530	0.029	0.029	0.000	0.000	0.000	0.000
93	A	1123	LEU	0	-0.017	-0.011	22.778	0.415	0.415	0.000	0.000	0.000	0.000
94	A	1124	THR	0	0.015	0.013	27.124	-0.557	-0.557	0.000	0.000	0.000	0.000
95	A	1125	TYR	0	-0.018	-0.023	21.650	0.686	0.686	0.000	0.000	0.000	0.000
96	A	1126	ASP	-1	-0.859	-0.928	26.502	10.101	10.101	0.000	0.000	0.000	0.000
97	A	1127	CYS	0	-0.082	-0.044	27.037	0.522	0.522	0.000	0.000	0.000	0.000
98	A	1128	SER	0	-0.029	-0.006	28.052	0.090	0.090	0.000	0.000	0.000	0.000
99	A	1129	SER	0	-0.007	-0.015	30.954	-0.377	-0.377	0.000	0.000	0.000	0.000
100	A	1130	THR	0	-0.063	-0.027	32.017	0.155	0.155	0.000	0.000	0.000	0.000
101	A	1131	VAL	0	0.047	0.039	30.204	0.132	0.132	0.000	0.000	0.000	0.000
102	A	1132	THR	0	-0.105	-0.051	31.903	-0.243	-0.243	0.000	0.000	0.000	0.000
103	A	1133	GLN	0	0.038	0.016	29.698	-0.459	-0.459	0.000	0.000	0.000	0.000
104	A	1134	ILE	0	0.006	0.023	26.805	0.339	0.339	0.000	0.000	0.000	0.000
105	A	1135	THR	0	-0.054	-0.039	25.764	-0.478	-0.478	0.000	0.000	0.000	0.000
106	A	1136	MET	0	0.052	0.041	23.071	0.345	0.345	0.000	0.000	0.000	0.000
107	A	1137	ILE	0	-0.026	-0.013	18.427	-0.263	-0.263	0.000	0.000	0.000	0.000
108	A	1138	PRO	0	-0.018	-0.021	21.294	0.281	0.281	0.000	0.000	0.000	0.000
109	A	1139	ASN	0	0.028	0.015	20.910	0.152	0.152	0.000	0.000	0.000	0.000
110	A	1140	PHE	0	0.070	0.035	14.401	0.723	0.723	0.000	0.000	0.000	0.000
111	A	1141	ASP	-1	-0.740	-0.836	17.818	14.899	14.899	0.000	0.000	0.000	0.000
112	A	1142	ALA	0	0.003	-0.016	17.297	0.701	0.701	0.000	0.000	0.000	0.000
113	A	1143	PHE	0	0.008	-0.006	19.415	-0.689	-0.689	0.000	0.000	0.000	0.000
114	A	1144	ALA	0	0.004	0.003	21.926	0.389	0.389	0.000	0.000	0.000	0.000
115	A	1145	VAL	0	0.026	0.004	23.484	-0.492	-0.492	0.000	0.000	0.000	0.000
116	A	1146	SER	0	-0.015	-0.024	26.064	0.294	0.294	0.000	0.000	0.000	0.000
117	A	1147	SER	0	0.044	0.014	28.531	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	1148	LYS	1	0.947	0.948	30.974	-8.227	-8.227	0.000	0.000	0.000	0.000
119	A	1149	ASP	-1	-0.876	-0.912	30.066	10.311	10.311	0.000	0.000	0.000	0.000
120	A	1150	GLY	0	-0.002	-0.005	30.851	0.039	0.039	0.000	0.000	0.000	0.000
121	A	1151	GLN	0	-0.009	0.019	24.272	0.116	0.116	0.000	0.000	0.000	0.000
122	A	1152	ILE	0	0.013	0.001	23.569	-0.336	-0.336	0.000	0.000	0.000	0.000
123	A	1153	ILE	0	-0.029	-0.020	21.303	0.486	0.486	0.000	0.000	0.000	0.000
124	A	1154	VAL	0	0.006	0.002	17.706	-0.501	-0.501	0.000	0.000	0.000	0.000
125	A	1155	LEU	0	-0.018	0.000	18.760	0.771	0.771	0.000	0.000	0.000	0.000
126	A	1156	LYS	1	0.881	0.953	13.590	-20.987	-20.987	0.000	0.000	0.000	0.000
127	A	1157	VAL	0	0.022	0.003	17.629	-0.206	-0.206	0.000	0.000	0.000	0.000
128	A	1158	ASN	0	-0.067	-0.035	14.862	1.498	1.498	0.000	0.000	0.000	0.000
129	A	1159	HIS	0	-0.026	-0.022	17.551	-0.896	-0.896	0.000	0.000	0.000	0.000
130	A	1160	TYR	0	-0.018	-0.006	17.741	1.179	1.179	0.000	0.000	0.000	0.000
131	A	1161	GLN	0	0.034	0.020	19.679	-0.666	-0.666	0.000	0.000	0.000	0.000
132	A	1162	GLN	0	-0.033	-0.028	22.265	0.117	0.117	0.000	0.000	0.000	0.000
133	A	1163	GLU	-1	-0.941	-0.967	25.067	10.293	10.293	0.000	0.000	0.000	0.000
134	A	1164	SER	0	-0.078	-0.043	26.061	-0.184	-0.184	0.000	0.000	0.000	0.000
135	A	1165	GLU	-1	-0.866	-0.917	26.988	10.585	10.585	0.000	0.000	0.000	0.000
136	A	1166	VAL	0	0.006	0.012	22.486	0.478	0.478	0.000	0.000	0.000	0.000
137	A	1167	LYS	1	0.874	0.945	23.413	-12.159	-12.159	0.000	0.000	0.000	0.000
138	A	1168	PHE	0	0.015	-0.012	22.415	0.755	0.755	0.000	0.000	0.000	0.000
139	A	1169	LEU	0	-0.024	-0.009	17.056	-0.234	-0.234	0.000	0.000	0.000	0.000
140	A	1170	ASN	0	-0.004	-0.012	17.161	-0.058	-0.058	0.000	0.000	0.000	0.000
141	A	1171	CYS	0	-0.002	0.015	20.061	0.127	0.127	0.000	0.000	0.000	0.000
142	A	1172	GLU	-1	-0.872	-0.935	13.312	23.265	23.265	0.000	0.000	0.000	0.000
143	A	1173	CYS	0	-0.086	-0.030	17.663	-0.116	-0.116	0.000	0.000	0.000	0.000
144	A	1174	ILE	0	0.057	0.033	13.625	0.757	0.757	0.000	0.000	0.000	0.000
145	A	1175	ARG	1	0.714	0.854	11.743	-20.496	-20.496	0.000	0.000	0.000	0.000
146	A	1176	LYS	1	0.958	0.969	17.369	-15.050	-15.050	0.000	0.000	0.000	0.000
147	A	1177	ILE	0	-0.012	0.017	20.383	0.197	0.197	0.000	0.000	0.000	0.000
148	A	1178	ASN	0	0.021	-0.010	23.090	-0.576	-0.576	0.000	0.000	0.000	0.000
149	A	1179	LEU	0	0.009	-0.001	26.669	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	1180	LYS	1	0.906	0.963	29.353	-9.189	-9.189	0.000	0.000	0.000	0.000
151	A	1181	ASN	0	-0.011	-0.010	24.905	-0.496	-0.496	0.000	0.000	0.000	0.000
152	A	1182	PHE	0	-0.021	-0.008	26.646	-0.072	-0.072	0.000	0.000	0.000	0.000
153	A	1183	GLY	0	-0.023	-0.010	31.308	-0.294	-0.294	0.000	0.000	0.000	0.000
154	A	1184	LYS	1	0.905	0.952	34.271	-8.434	-8.434	0.000	0.000	0.000	0.000
155	A	1185	ASN	0	-0.035	-0.029	34.799	0.041	0.041	0.000	0.000	0.000	0.000
156	A	1186	GLU	-1	-0.770	-0.850	33.319	8.863	8.863	0.000	0.000	0.000	0.000
157	A	1187	TYR	0	0.038	0.016	32.247	0.136	0.136	0.000	0.000	0.000	0.000
158	A	1188	ALA	0	0.035	0.021	30.083	-0.219	-0.219	0.000	0.000	0.000	0.000
159	A	1189	VAL	0	-0.024	-0.010	32.037	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	1190	ARG	1	0.928	0.971	33.148	-8.572	-8.572	0.000	0.000	0.000	0.000
161	A	1191	MET	0	-0.032	-0.007	26.456	0.217	0.217	0.000	0.000	0.000	0.000
162	A	1192	ARG	1	0.899	0.960	28.812	-9.605	-9.605	0.000	0.000	0.000	0.000
163	A	1193	ALA	0	0.055	0.032	23.640	0.235	0.235	0.000	0.000	0.000	0.000
164	A	1194	PHE	0	0.002	-0.002	24.307	-0.273	-0.273	0.000	0.000	0.000	0.000
165	A	1195	VAL	0	0.001	0.004	18.937	0.372	0.372	0.000	0.000	0.000	0.000
166	A	1196	ASN	0	0.022	0.037	21.637	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	1197	GLU	-1	-0.816	-0.906	18.925	15.425	15.425	0.000	0.000	0.000	0.000
168	A	1198	GLU	-1	-0.982	-0.990	19.228	13.081	13.081	0.000	0.000	0.000	0.000
169	A	1199	LYS	1	0.862	0.937	21.134	-10.688	-10.688	0.000	0.000	0.000	0.000
170	A	1200	SER	0	0.076	0.023	17.888	0.470	0.470	0.000	0.000	0.000	0.000
171	A	1201	LEU	0	-0.043	-0.016	20.233	0.162	0.162	0.000	0.000	0.000	0.000
172	A	1202	LEU	0	0.015	0.003	22.622	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	1203	VAL	0	-0.009	-0.003	24.392	-0.140	-0.140	0.000	0.000	0.000	0.000
174	A	1204	ALA	0	0.037	0.010	28.061	-0.107	-0.107	0.000	0.000	0.000	0.000
175	A	1205	LEU	0	0.004	0.014	29.802	-0.144	-0.144	0.000	0.000	0.000	0.000
176	A	1206	THR	0	-0.006	-0.033	32.431	0.005	0.005	0.000	0.000	0.000	0.000
177	A	1207	ASN	0	0.046	0.015	34.748	-0.037	-0.037	0.000	0.000	0.000	0.000
178	A	1208	LEU	0	-0.078	-0.035	37.385	-0.271	-0.271	0.000	0.000	0.000	0.000
179	A	1209	SER	0	-0.033	-0.012	38.672	-0.168	-0.168	0.000	0.000	0.000	0.000
180	A	1210	ARG	1	0.853	0.944	33.834	-8.923	-8.923	0.000	0.000	0.000	0.000
181	A	1211	VAL	0	0.022	0.016	32.100	0.128	0.128	0.000	0.000	0.000	0.000
182	A	1212	ILE	0	-0.034	-0.008	27.703	-0.066	-0.066	0.000	0.000	0.000	0.000
183	A	1213	ILE	0	0.007	0.005	25.974	0.138	0.138	0.000	0.000	0.000	0.000
184	A	1214	PHE	0	0.005	-0.005	22.420	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	1215	ASP	-1	-0.739	-0.850	18.141	15.149	15.149	0.000	0.000	0.000	0.000
186	A	1216	ILE	0	-0.020	-0.015	16.790	0.324	0.324	0.000	0.000	0.000	0.000
187	A	1217	ARG	1	0.796	0.888	14.031	-15.837	-15.837	0.000	0.000	0.000	0.000
188	A	1218	THR	0	0.004	-0.005	14.178	1.014	1.014	0.000	0.000	0.000	0.000
189	A	1219	LEU	0	-0.012	-0.010	16.587	-0.168	-0.168	0.000	0.000	0.000	0.000
190	A	1220	GLU	-1	-0.954	-0.957	19.810	12.864	12.864	0.000	0.000	0.000	0.000
191	A	1221	ARG	1	0.912	0.962	21.575	-10.464	-10.464	0.000	0.000	0.000	0.000
192	A	1222	LEU	0	0.006	-0.011	22.204	-0.079	-0.079	0.000	0.000	0.000	0.000
193	A	1223	GLN	0	-0.019	-0.014	26.064	-0.376	-0.376	0.000	0.000	0.000	0.000
194	A	1224	ILE	0	-0.055	-0.026	29.730	0.189	0.189	0.000	0.000	0.000	0.000
195	A	1225	ILE	0	0.003	0.017	32.446	-0.167	-0.167	0.000	0.000	0.000	0.000
196	A	1226	GLU	-1	-0.909	-0.969	35.378	8.146	8.146	0.000	0.000	0.000	0.000
197	A	1227	ASN	0	0.042	0.012	38.541	-0.124	-0.124	0.000	0.000	0.000	0.000
198	A	1228	SER	0	0.028	0.011	41.315	-0.057	-0.057	0.000	0.000	0.000	0.000
199	A	1229	PRO	0	0.072	0.020	44.534	-0.048	-0.048	0.000	0.000	0.000	0.000
200	A	1230	ARG	1	0.896	0.959	46.272	-6.225	-6.225	0.000	0.000	0.000	0.000
201	A	1231	HIS	1	0.850	0.908	46.129	-6.703	-6.703	0.000	0.000	0.000	0.000
202	A	1232	GLY	0	-0.052	-0.008	47.500	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	1233	ALA	0	-0.018	0.007	43.235	0.073	0.073	0.000	0.000	0.000	0.000
204	A	1234	VAL	0	0.029	-0.005	38.546	-0.094	-0.094	0.000	0.000	0.000	0.000
205	A	1235	SER	0	-0.027	-0.028	40.389	0.066	0.066	0.000	0.000	0.000	0.000
206	A	1236	SER	0	-0.063	-0.019	38.260	0.117	0.117	0.000	0.000	0.000	0.000
207	A	1237	ILE	0	-0.001	-0.007	32.250	-0.061	-0.061	0.000	0.000	0.000	0.000
208	A	1238	CYS	0	-0.049	-0.001	33.845	0.083	0.083	0.000	0.000	0.000	0.000
209	A	1239	ILE	0	0.034	0.013	28.608	-0.087	-0.087	0.000	0.000	0.000	0.000
210	A	1240	ASP	-1	-0.733	-0.888	32.886	8.947	8.947	0.000	0.000	0.000	0.000
211	A	1241	GLU	-1	-0.902	-0.962	31.828	9.007	9.007	0.000	0.000	0.000	0.000
212	A	1242	GLU	-1	-0.862	-0.902	30.587	9.132	9.132	0.000	0.000	0.000	0.000
213	A	1243	CYS	0	-0.073	-0.023	27.988	0.365	0.365	0.000	0.000	0.000	0.000
214	A	1244	CYS	0	-0.106	-0.050	29.776	0.195	0.195	0.000	0.000	0.000	0.000
215	A	1245	VAL	0	-0.015	-0.014	32.429	-0.174	-0.174	0.000	0.000	0.000	0.000
216	A	1246	LEU	0	-0.014	-0.001	32.798	0.203	0.203	0.000	0.000	0.000	0.000
217	A	1247	ILE	0	-0.006	-0.007	35.224	-0.270	-0.270	0.000	0.000	0.000	0.000
218	A	1248	LEU	0	-0.020	-0.016	36.436	0.175	0.175	0.000	0.000	0.000	0.000
219	A	1249	GLY	0	0.083	0.040	39.656	-0.205	-0.205	0.000	0.000	0.000	0.000
220	A	1250	THR	0	-0.032	-0.024	42.050	0.093	0.093	0.000	0.000	0.000	0.000
221	A	1251	THR	0	0.054	0.008	44.656	-0.108	-0.108	0.000	0.000	0.000	0.000
222	A	1252	ARG	1	0.892	0.918	47.021	-6.271	-6.271	0.000	0.000	0.000	0.000
223	A	1253	GLY	0	0.066	0.050	48.370	-0.120	-0.120	0.000	0.000	0.000	0.000
224	A	1254	ILE	0	-0.068	-0.012	46.388	-0.094	-0.094	0.000	0.000	0.000	0.000
225	A	1255	ILE	0	0.031	0.021	42.819	0.173	0.173	0.000	0.000	0.000	0.000
226	A	1256	ASP	-1	-0.735	-0.798	42.466	6.746	6.746	0.000	0.000	0.000	0.000
227	A	1257	ILE	0	-0.005	-0.008	39.205	0.183	0.183	0.000	0.000	0.000	0.000
228	A	1258	TRP	0	0.001	-0.003	37.038	-0.131	-0.131	0.000	0.000	0.000	0.000
229	A	1259	ASP	-1	-0.814	-0.911	35.883	8.696	8.696	0.000	0.000	0.000	0.000
230	A	1260	ILE	0	0.001	-0.003	29.883	0.010	0.010	0.000	0.000	0.000	0.000
231	A	1261	ARG	1	0.920	0.962	31.581	-8.950	-8.950	0.000	0.000	0.000	0.000
232	A	1262	PHE	0	-0.060	-0.044	32.671	0.040	0.040	0.000	0.000	0.000	0.000
233	A	1263	ASN	0	-0.057	-0.014	34.777	-0.298	-0.298	0.000	0.000	0.000	0.000
234	A	1264	VAL	0	0.015	0.009	36.539	-0.199	-0.199	0.000	0.000	0.000	0.000
235	A	1265	LEU	0	-0.020	0.006	39.801	0.108	0.108	0.000	0.000	0.000	0.000
236	A	1266	ILE	0	-0.020	-0.023	39.441	-0.157	-0.157	0.000	0.000	0.000	0.000
237	A	1267	ARG	1	0.804	0.893	43.203	-6.919	-6.919	0.000	0.000	0.000	0.000
238	A	1268	SER	0	0.020	-0.032	44.433	0.144	0.144	0.000	0.000	0.000	0.000
239	A	1269	TRP	0	-0.071	-0.028	44.612	-0.080	-0.080	0.000	0.000	0.000	0.000
240	A	1270	SER	0	-0.002	-0.007	48.597	0.076	0.076	0.000	0.000	0.000	0.000
241	A	1271	PHE	0	0.034	0.011	48.571	-0.056	-0.056	0.000	0.000	0.000	0.000
242	A	1272	GLY	0	0.070	0.038	53.570	0.044	0.044	0.000	0.000	0.000	0.000
243	A	1273	ASP	-1	-0.894	-0.916	55.319	5.609	5.609	0.000	0.000	0.000	0.000
244	A	1274	HIS	1	0.829	0.921	52.329	-5.743	-5.743	0.000	0.000	0.000	0.000
245	A	1275	ALA	0	-0.005	0.004	51.606	0.028	0.028	0.000	0.000	0.000	0.000
246	A	1276	PRO	0	-0.024	-0.019	47.197	0.089	0.089	0.000	0.000	0.000	0.000
247	A	1277	ILE	0	-0.031	0.019	43.075	-0.035	-0.035	0.000	0.000	0.000	0.000
248	A	1278	THR	0	-0.015	-0.015	42.972	0.162	0.162	0.000	0.000	0.000	0.000
249	A	1279	HIS	0	-0.001	0.005	38.807	0.362	0.362	0.000	0.000	0.000	0.000
250	A	1280	VAL	0	-0.015	-0.005	37.963	-0.200	-0.200	0.000	0.000	0.000	0.000
251	A	1281	GLU	-1	-0.879	-0.948	35.972	8.818	8.818	0.000	0.000	0.000	0.000
252	A	1282	VAL	0	0.010	0.005	35.686	-0.232	-0.232	0.000	0.000	0.000	0.000
253	A	1283	CYS	0	-0.047	-0.013	37.434	0.077	0.077	0.000	0.000	0.000	0.000
254	A	1284	GLN	0	0.100	0.029	32.623	-0.221	-0.221	0.000	0.000	0.000	0.000
255	A	1285	PHE	0	-0.041	-0.010	37.850	-0.087	-0.087	0.000	0.000	0.000	0.000
256	A	1286	TYR	0	0.002	-0.014	40.842	-0.129	-0.129	0.000	0.000	0.000	0.000
257	A	1287	GLY	0	0.003	0.012	40.436	-0.159	-0.159	0.000	0.000	0.000	0.000
258	A	1288	LYS	1	0.864	0.920	36.055	-8.353	-8.353	0.000	0.000	0.000	0.000
259	A	1289	ASN	0	-0.061	-0.043	38.379	0.220	0.220	0.000	0.000	0.000	0.000
260	A	1290	SER	0	0.004	-0.001	40.653	-0.200	-0.200	0.000	0.000	0.000	0.000
261	A	1291	VAL	0	-0.037	-0.017	39.623	0.223	0.223	0.000	0.000	0.000	0.000
262	A	1292	ILE	0	0.030	0.018	40.227	-0.259	-0.259	0.000	0.000	0.000	0.000
263	A	1293	VAL	0	-0.009	-0.007	41.963	0.173	0.173	0.000	0.000	0.000	0.000
264	A	1294	VAL	0	0.041	0.022	43.319	-0.155	-0.155	0.000	0.000	0.000	0.000
265	A	1295	GLY	0	0.060	0.023	45.346	0.086	0.086	0.000	0.000	0.000	0.000
266	A	1296	GLY	0	0.002	-0.005	48.191	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	1297	SER	0	-0.032	-0.035	50.102	-0.146	-0.146	0.000	0.000	0.000	0.000
268	A	1298	SER	0	-0.100	-0.092	52.273	0.061	0.061	0.000	0.000	0.000	0.000
269	A	1299	LYS	1	0.938	0.966	54.147	-5.392	-5.392	0.000	0.000	0.000	0.000
270	A	1300	THR	0	-0.042	-0.002	51.410	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	1301	PHE	0	-0.003	-0.001	49.054	0.027	0.027	0.000	0.000	0.000	0.000
272	A	1302	LEU	0	0.001	0.013	44.921	0.144	0.144	0.000	0.000	0.000	0.000
273	A	1303	THR	0	-0.005	-0.002	47.339	-0.152	-0.152	0.000	0.000	0.000	0.000
274	A	1304	ILE	0	0.004	0.005	44.552	0.187	0.187	0.000	0.000	0.000	0.000
275	A	1305	TRP	0	0.007	0.001	45.388	-0.176	-0.176	0.000	0.000	0.000	0.000
276	A	1306	ASN	0	0.034	0.026	44.700	0.202	0.202	0.000	0.000	0.000	0.000
277	A	1307	PHE	0	0.049	0.005	38.388	-0.168	-0.168	0.000	0.000	0.000	0.000
278	A	1308	VAL	0	-0.014	0.005	42.275	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	1309	LYS	1	0.913	0.934	44.752	-6.475	-6.475	0.000	0.000	0.000	0.000
280	A	1310	GLY	0	0.030	0.039	47.475	-0.119	-0.119	0.000	0.000	0.000	0.000
281	A	1311	HIS	0	-0.015	-0.022	48.804	-0.144	-0.144	0.000	0.000	0.000	0.000
282	A	1312	CYS	0	-0.015	0.014	49.288	0.169	0.169	0.000	0.000	0.000	0.000
283	A	1313	GLN	0	0.023	0.015	46.196	0.002	0.002	0.000	0.000	0.000	0.000
284	A	1314	TYR	0	0.033	0.012	48.408	-0.136	-0.136	0.000	0.000	0.000	0.000
285	A	1315	ALA	0	0.027	0.014	50.436	0.096	0.096	0.000	0.000	0.000	0.000
286	A	1316	PHE	0	-0.011	0.003	47.362	-0.120	-0.120	0.000	0.000	0.000	0.000
287	A	1317	ILE	0	0.012	0.000	52.268	0.069	0.069	0.000	0.000	0.000	0.000
288	A	1318	ASN	0	-0.059	-0.033	53.412	-0.084	-0.084	0.000	0.000	0.000	0.000
289	A	1319	SER	0	-0.029	-0.030	55.277	-0.085	-0.085	0.000	0.000	0.000	0.000
290	A	1320	ASP	-1	-0.825	-0.910	58.904	5.092	5.092	0.000	0.000	0.000	0.000
291	A	1321	GLU	-1	-0.908	-0.935	61.550	4.810	4.810	0.000	0.000	0.000	0.000
292	A	1322	GLN	0	-0.016	-0.019	60.580	0.111	0.111	0.000	0.000	0.000	0.000
293	A	1323	PRO	0	-0.025	-0.015	57.727	-0.069	-0.069	0.000	0.000	0.000	0.000
294	A	1324	SER	0	0.026	0.010	61.005	0.013	0.013	0.000	0.000	0.000	0.000
295	A	1325	MET	0	0.038	0.017	59.575	0.121	0.121	0.000	0.000	0.000	0.000
296	A	1326	GLU	-1	-0.864	-0.967	58.829	5.099	5.099	0.000	0.000	0.000	0.000
297	A	1327	HIS	0	-0.055	0.023	56.137	0.145	0.145	0.000	0.000	0.000	0.000
298	A	1328	PHE	0	0.031	-0.023	53.374	0.116	0.116	0.000	0.000	0.000	0.000
299	A	1329	LEU	0	-0.004	0.018	54.299	0.083	0.083	0.000	0.000	0.000	0.000
300	A	1330	PRO	0	-0.001	0.017	51.660	0.014	0.014	0.000	0.000	0.000	0.000
301	A	1331	ILE	0	-0.030	-0.010	53.321	-0.109	-0.109	0.000	0.000	0.000	0.000
302	A	1332	GLU	-1	-0.874	-0.964	51.654	6.118	6.118	0.000	0.000	0.000	0.000
303	A	1333	LYS	1	0.873	0.931	53.107	-5.693	-5.693	0.000	0.000	0.000	0.000
304	A	1334	GLY	0	0.067	0.025	55.758	-0.025	-0.025	0.000	0.000	0.000	0.000
305	A	1335	LEU	0	-0.025	-0.011	49.873	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	1336	GLU	-1	-0.955	-0.989	51.246	6.115	6.115	0.000	0.000	0.000	0.000
307	A	1337	GLU	-1	-0.906	-0.943	53.331	5.506	5.506	0.000	0.000	0.000	0.000
308	A	1338	LEU	0	-0.052	-0.004	52.304	-0.086	-0.086	0.000	0.000	0.000	0.000
309	A	1339	ASN	0	0.017	0.004	54.086	0.098	0.098	0.000	0.000	0.000	0.000
310	A	1340	PHE	0	0.023	-0.001	49.381	0.049	0.049	0.000	0.000	0.000	0.000
311	A	1341	CYS	0	-0.019	-0.003	53.145	-0.106	-0.106	0.000	0.000	0.000	0.000
312	A	1342	GLY	0	0.021	0.028	51.774	-0.092	-0.092	0.000	0.000	0.000	0.000
313	A	1343	ILE	0	0.007	-0.003	47.714	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	1344	ARG	1	0.907	0.930	51.502	-5.612	-5.612	0.000	0.000	0.000	0.000
315	A	1345	SER	0	0.007	0.008	53.053	-0.093	-0.093	0.000	0.000	0.000	0.000
316	A	1346	LEU	0	0.095	0.045	51.423	0.096	0.096	0.000	0.000	0.000	0.000
317	A	1347	ASN	0	0.031	0.010	50.418	0.158	0.158	0.000	0.000	0.000	0.000
318	A	1348	ALA	0	-0.082	-0.042	49.210	0.084	0.084	0.000	0.000	0.000	0.000
319	A	1349	LEU	0	-0.032	-0.020	46.258	0.110	0.110	0.000	0.000	0.000	0.000
320	A	1350	SER	0	0.009	0.013	44.942	0.108	0.108	0.000	0.000	0.000	0.000
321	A	1351	THR	0	0.018	0.009	39.532	0.116	0.116	0.000	0.000	0.000	0.000
322	A	1352	ILE	0	0.006	-0.018	39.379	-0.182	-0.182	0.000	0.000	0.000	0.000
323	A	1353	SER	0	0.004	0.019	36.279	0.248	0.248	0.000	0.000	0.000	0.000
324	A	1354	VAL	0	0.001	0.005	37.065	-0.261	-0.261	0.000	0.000	0.000	0.000
325	A	1355	SER	0	0.011	0.000	36.357	0.370	0.370	0.000	0.000	0.000	0.000
326	A	1356	ASN	0	0.007	-0.014	37.022	-0.159	-0.159	0.000	0.000	0.000	0.000
327	A	1357	ASP	-1	-0.844	-0.914	38.543	7.289	7.289	0.000	0.000	0.000	0.000
328	A	1358	LYS	1	0.800	0.905	41.212	-7.361	-7.361	0.000	0.000	0.000	0.000
329	A	1359	ILE	0	0.018	0.013	41.065	0.204	0.204	0.000	0.000	0.000	0.000
330	A	1360	LEU	0	-0.023	-0.004	41.166	-0.213	-0.213	0.000	0.000	0.000	0.000
331	A	1361	LEU	0	0.011	0.001	42.401	0.139	0.139	0.000	0.000	0.000	0.000
332	A	1362	THR	0	-0.004	0.039	44.036	-0.116	-0.116	0.000	0.000	0.000	0.000
333	A	1363	ASP	-1	-0.775	-0.863	46.012	6.037	6.037	0.000	0.000	0.000	0.000
334	A	1364	GLU	-1	-0.762	-0.884	47.042	6.637	6.637	0.000	0.000	0.000	0.000
335	A	1365	ALA	0	-0.073	-0.021	50.554	-0.095	-0.095	0.000	0.000	0.000	0.000
336	A	1366	THR	0	-0.089	-0.099	53.354	-0.099	-0.099	0.000	0.000	0.000	0.000
337	A	1367	SER	0	-0.033	-0.008	51.337	-0.077	-0.077	0.000	0.000	0.000	0.000
338	A	1368	SER	0	-0.018	-0.020	50.363	0.026	0.026	0.000	0.000	0.000	0.000
339	A	1369	ILE	0	-0.004	0.011	43.873	0.100	0.100	0.000	0.000	0.000	0.000
340	A	1370	VAL	0	0.003	-0.005	47.645	-0.086	-0.086	0.000	0.000	0.000	0.000
341	A	1371	MET	0	-0.042	-0.008	45.058	0.237	0.237	0.000	0.000	0.000	0.000
342	A	1372	PHE	0	0.022	-0.013	46.272	-0.173	-0.173	0.000	0.000	0.000	0.000
343	A	1373	SER	0	0.004	-0.004	45.932	0.244	0.244	0.000	0.000	0.000	0.000
344	A	1374	LEU	0	-0.031	-0.023	42.994	-0.162	-0.162	0.000	0.000	0.000	0.000
345	A	1375	ASN	0	0.011	0.015	46.028	0.011	0.011	0.000	0.000	0.000	0.000
346	A	1376	GLU	-1	-0.948	-0.978	47.766	5.842	5.842	0.000	0.000	0.000	0.000
347	A	1377	LEU	0	0.046	0.026	49.446	-0.032	-0.032	0.000	0.000	0.000	0.000
348	A	1378	SER	0	0.006	0.004	52.157	0.011	0.011	0.000	0.000	0.000	0.000
349	A	1379	SER	0	-0.028	-0.007	51.480	-0.065	-0.065	0.000	0.000	0.000	0.000
350	A	1380	SER	0	-0.067	-0.035	50.481	0.159	0.159	0.000	0.000	0.000	0.000
351	A	1381	LYS	1	0.962	0.989	49.543	-6.509	-6.509	0.000	0.000	0.000	0.000
352	A	1382	ALA	0	0.025	0.021	50.296	0.161	0.161	0.000	0.000	0.000	0.000
353	A	1383	VAL	0	-0.046	-0.018	46.012	-0.062	-0.062	0.000	0.000	0.000	0.000
354	A	1384	ILE	0	0.026	0.028	44.783	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	1385	SER	0	0.011	-0.003	49.331	-0.021	-0.021	0.000	0.000	0.000	0.000
356	A	1386	PRO	0	0.049	0.060	52.602	-0.026	-0.026	0.000	0.000	0.000	0.000
357	A	1387	SER	0	0.009	-0.023	55.507	-0.090	-0.090	0.000	0.000	0.000	0.000
358	A	1388	ARG	1	0.870	0.934	58.227	-5.353	-5.353	0.000	0.000	0.000	0.000
359	A	1389	PHE	0	0.016	-0.030	57.169	0.043	0.043	0.000	0.000	0.000	0.000
360	A	1390	SER	-1	-0.756	-0.831	57.044	5.542	5.542	0.000	0.000	0.000	0.000
361	A	1391	ASP	-1	-0.837	-0.909	54.773	5.801	5.801	0.000	0.000	0.000	0.000
362	A	1392	VAL	0	0.027	0.017	57.071	0.038	0.038	0.000	0.000	0.000	0.000
363	A	1393	PHE	0	0.019	0.002	53.118	-0.026	-0.026	0.000	0.000	0.000	0.000
364	A	1394	ILE	0	0.002	-0.010	56.599	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	1395	PRO	0	-0.029	-0.007	55.335	0.003	0.003	0.000	0.000	0.000	0.000
366	A	1396	THR	0	0.024	0.013	57.268	-0.117	-0.117	0.000	0.000	0.000	0.000
367	A	1397	GLN	0	-0.024	-0.012	58.202	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	1398	VAL	0	-0.004	-0.007	58.776	-0.100	-0.100	0.000	0.000	0.000	0.000
369	A	1399	THR	0	-0.013	-0.017	58.022	-0.060	-0.060	0.000	0.000	0.000	0.000
370	A	1400	ALA	0	0.008	-0.005	58.615	0.053	0.053	0.000	0.000	0.000	0.000
371	A	1401	ASN	0	-0.024	-0.006	54.242	0.126	0.126	0.000	0.000	0.000	0.000
372	A	1402	LEU	0	-0.008	0.014	53.694	0.104	0.104	0.000	0.000	0.000	0.000
373	A	1403	THR	0	-0.015	0.002	53.826	-0.146	-0.146	0.000	0.000	0.000	0.000
374	A	1404	MET	0	-0.028	0.003	54.152	0.099	0.099	0.000	0.000	0.000	0.000
375	A	1405	LEU	0	-0.010	0.000	51.913	-0.056	-0.056	0.000	0.000	0.000	0.000
376	A	1406	LEU	0	-0.007	0.009	55.434	0.047	0.047	0.000	0.000	0.000	0.000
377	A	1407	ARG	1	0.891	0.918	54.039	-5.846	-5.846	0.000	0.000	0.000	0.000
378	A	1408	LYS	1	0.829	0.910	57.838	-5.059	-5.059	0.000	0.000	0.000	0.000
379	A	1409	MET	0	-0.027	-0.019	58.161	0.067	0.067	0.000	0.000	0.000	0.000
380	A	1410	LYS	1	0.786	0.892	60.464	-5.402	-5.402	0.000	0.000	0.000	0.000
381	A	1424	HIS	0	-0.084	-0.052	47.568	-0.039	-0.039	0.000	0.000	0.000	0.000
382	A	1425	ASP	-1	-0.929	-0.964	46.956	6.576	6.576	0.000	0.000	0.000	0.000
383	A	1426	ILE	0	-0.063	-0.035	45.112	0.039	0.039	0.000	0.000	0.000	0.000
384	A	1427	ILE	0	-0.001	-0.006	41.758	0.168	0.168	0.000	0.000	0.000	0.000
385	A	1428	ASN	0	-0.067	-0.042	39.431	-0.207	-0.207	0.000	0.000	0.000	0.000
386	A	1429	SER	0	-0.059	-0.047	35.418	0.091	0.091	0.000	0.000	0.000	0.000
387	A	1430	ILE	0	0.012	0.012	38.060	-0.112	-0.112	0.000	0.000	0.000	0.000
388	A	1431	SER	0	-0.052	-0.025	33.744	0.299	0.299	0.000	0.000	0.000	0.000
389	A	1432	THR	0	-0.007	-0.017	35.053	-0.179	-0.179	0.000	0.000	0.000	0.000
390	A	1433	CYS	0	-0.027	-0.003	32.184	0.310	0.310	0.000	0.000	0.000	0.000
391	A	1434	GLU	-1	-0.787	-0.892	33.215	8.400	8.400	0.000	0.000	0.000	0.000
392	A	1435	VAL	0	-0.013	-0.010	32.753	0.368	0.368	0.000	0.000	0.000	0.000
393	A	1436	ASP	-1	-0.830	-0.892	33.223	9.353	9.353	0.000	0.000	0.000	0.000
394	A	1437	GLU	-1	-0.870	-0.925	34.890	8.105	8.105	0.000	0.000	0.000	0.000
395	A	1438	THR	0	-0.073	-0.039	37.070	-0.141	-0.141	0.000	0.000	0.000	0.000
396	A	1439	PRO	0	-0.027	-0.005	37.712	0.210	0.210	0.000	0.000	0.000	0.000
397	A	1440	LEU	0	-0.008	-0.022	34.970	-0.183	-0.183	0.000	0.000	0.000	0.000
398	A	1441	LEU	0	-0.011	-0.002	37.787	0.150	0.150	0.000	0.000	0.000	0.000
399	A	1442	VAL	0	-0.003	-0.006	35.119	-0.100	-0.100	0.000	0.000	0.000	0.000
400	A	1443	ALA	0	0.011	-0.002	38.268	0.026	0.026	0.000	0.000	0.000	0.000
401	A	1444	CYS	0	-0.026	0.006	36.888	0.111	0.111	0.000	0.000	0.000	0.000
402	A	1445	ASP	-1	-0.715	-0.856	39.579	7.349	7.349	0.000	0.000	0.000	0.000
403	A	1446	ASN	0	-0.055	-0.043	41.422	0.147	0.147	0.000	0.000	0.000	0.000
404	A	1447	SER	0	-0.012	-0.008	43.209	-0.015	-0.015	0.000	0.000	0.000	0.000
405	A	1448	GLY	0	0.007	-0.002	40.232	0.018	0.018	0.000	0.000	0.000	0.000
406	A	1449	LEU	0	-0.006	0.008	40.402	0.177	0.177	0.000	0.000	0.000	0.000
407	A	1450	ILE	0	-0.016	-0.023	35.733	0.089	0.089	0.000	0.000	0.000	0.000
408	A	1451	GLY	0	0.008	0.015	39.989	-0.144	-0.144	0.000	0.000	0.000	0.000
409	A	1452	ILE	0	0.006	-0.006	36.823	0.156	0.156	0.000	0.000	0.000	0.000
410	A	1453	PHE	0	0.028	0.008	40.633	-0.230	-0.230	0.000	0.000	0.000	0.000
411	A	1454	GLN	0	0.018	-0.003	39.636	-0.094	-0.094	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1031:GLU)