FMO DATABASE

FMODB ID: 724VK

Calculation Name: 3GRE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	411
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7370923.545863
FMO2-HF: Nuclear repulsion	7208324.355372
FMO2-HF: Total energy	-162599.190491
FMO2-MP2: Total energy	-163068.507632

3D Structure Molmil

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.
41.223	43.644	0.012	-1.115	-1.318	0.005

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 : -0.928 / 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 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	0.069	0.020	3.812	-1.128	0.866	-0.013	-0.996	-0.985	0.004
4	A	1034	GLU	-1	-0.846	-0.895	5.823	18.859	18.859	0.000	0.000	0.000	0.000
5	A	1035	LYS	1	0.900	0.943	8.325	-23.350	-23.350	0.000	0.000	0.000	0.000
6	A	1036	PHE	0	0.009	-0.022	5.798	-0.976	-0.976	0.000	0.000	0.000	0.000
7	A	1037	LEU	0	0.017	0.017	9.678	-0.887	-0.887	0.000	0.000	0.000	0.000
8	A	1038	SER	0	-0.025	-0.049	12.164	-0.807	-0.807	0.000	0.000	0.000	0.000
9	A	1039	THR	0	0.026	0.011	13.757	-1.077	-1.077	0.000	0.000	0.000	0.000
10	A	1040	PHE	0	-0.026	0.039	13.171	-0.835	-0.835	0.000	0.000	0.000	0.000
11	A	1041	LYS	1	0.806	0.953	12.298	-19.885	-19.885	0.000	0.000	0.000	0.000
12	A	1042	ILE	0	-0.062	-0.061	14.595	0.893	0.893	0.000	0.000	0.000	0.000
13	A	1043	LEU	0	0.018	0.032	15.070	0.101	0.101	0.000	0.000	0.000	0.000
14	A	1044	PRO	0	0.018	-0.017	9.426	-0.162	-0.162	0.000	0.000	0.000	0.000
15	A	1045	PRO	0	0.022	0.017	12.683	-0.570	-0.570	0.000	0.000	0.000	0.000
16	A	1046	LEU	0	0.064	0.023	12.679	1.387	1.387	0.000	0.000	0.000	0.000
17	A	1047	ARG	1	0.840	0.911	12.616	-16.634	-16.634	0.000	0.000	0.000	0.000
18	A	1048	ASP	-1	-0.841	-0.930	8.948	23.935	23.935	0.000	0.000	0.000	0.000
19	A	1049	TYR	0	-0.101	-0.055	7.851	3.789	3.789	0.000	0.000	0.000	0.000
20	A	1050	LYS	1	0.937	0.953	3.300	-43.597	-43.170	0.025	-0.119	-0.333	0.001
21	A	1051	GLU	-1	-0.728	-0.848	8.072	26.371	26.371	0.000	0.000	0.000	0.000
22	A	1052	PHE	0	-0.007	-0.019	10.223	-2.073	-2.073	0.000	0.000	0.000	0.000
23	A	1053	GLY	0	-0.023	-0.009	11.431	-1.502	-1.502	0.000	0.000	0.000	0.000
24	A	1054	PRO	0	-0.026	-0.021	12.358	0.118	0.118	0.000	0.000	0.000	0.000
25	A	1055	ILE	0	-0.006	0.012	13.672	-0.749	-0.749	0.000	0.000	0.000	0.000
26	A	1056	GLN	0	-0.073	-0.038	16.584	-0.375	-0.375	0.000	0.000	0.000	0.000
27	A	1057	GLU	-1	-0.893	-0.947	19.748	12.703	12.703	0.000	0.000	0.000	0.000
28	A	1058	ILE	0	-0.042	-0.024	22.725	-0.234	-0.234	0.000	0.000	0.000	0.000
29	A	1059	VAL	0	0.000	0.002	25.567	-0.223	-0.223	0.000	0.000	0.000	0.000
30	A	1060	ARG	1	0.739	0.839	28.316	-8.946	-8.946	0.000	0.000	0.000	0.000
31	A	1061	SER	0	0.006	-0.012	31.867	0.035	0.035	0.000	0.000	0.000	0.000
32	A	1062	PRO	0	0.030	0.032	33.618	-0.109	-0.109	0.000	0.000	0.000	0.000
33	A	1063	ASN	0	-0.001	-0.013	36.039	-0.321	-0.321	0.000	0.000	0.000	0.000
34	A	1064	MET	0	0.005	0.001	38.862	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	1065	GLY	0	0.030	0.013	41.315	-0.156	-0.156	0.000	0.000	0.000	0.000
36	A	1066	ASN	0	-0.039	-0.018	43.060	-0.323	-0.323	0.000	0.000	0.000	0.000
37	A	1067	LEU	0	-0.052	-0.020	41.404	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	1068	ARG	1	0.895	0.944	42.986	-7.304	-7.304	0.000	0.000	0.000	0.000
39	A	1069	GLY	0	0.062	0.049	45.876	-0.131	-0.131	0.000	0.000	0.000	0.000
40	A	1070	LYS	1	0.883	0.944	46.325	-6.914	-6.914	0.000	0.000	0.000	0.000
41	A	1071	LEU	0	-0.006	0.000	44.170	0.161	0.161	0.000	0.000	0.000	0.000
42	A	1072	ILE	0	-0.091	-0.068	40.016	-0.186	-0.186	0.000	0.000	0.000	0.000
43	A	1073	ALA	0	0.069	0.051	40.603	0.016	0.016	0.000	0.000	0.000	0.000
44	A	1074	THR	0	0.002	0.002	42.398	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	1075	LEU	0	-0.025	-0.010	36.290	0.019	0.019	0.000	0.000	0.000	0.000
46	A	1076	MET	0	0.082	0.031	40.285	0.018	0.018	0.000	0.000	0.000	0.000
47	A	1077	GLU	-1	-0.792	-0.847	34.483	9.390	9.390	0.000	0.000	0.000	0.000
48	A	1078	ASN	0	-0.031	-0.025	34.569	0.200	0.200	0.000	0.000	0.000	0.000
49	A	1079	GLU	-1	-0.856	-0.882	38.218	7.167	7.167	0.000	0.000	0.000	0.000
50	A	1080	PRO	0	-0.084	-0.054	41.310	0.081	0.081	0.000	0.000	0.000	0.000
51	A	1081	ASN	0	-0.096	-0.067	38.463	-0.084	-0.084	0.000	0.000	0.000	0.000
52	A	1082	SER	0	0.061	0.036	39.928	0.080	0.080	0.000	0.000	0.000	0.000
53	A	1083	ILE	0	-0.010	-0.003	35.369	0.301	0.301	0.000	0.000	0.000	0.000
54	A	1084	THR	0	-0.080	-0.051	34.975	-0.135	-0.135	0.000	0.000	0.000	0.000
55	A	1085	SER	0	-0.011	-0.016	32.231	0.066	0.066	0.000	0.000	0.000	0.000
56	A	1086	SER	0	-0.007	-0.015	31.999	0.065	0.065	0.000	0.000	0.000	0.000
57	A	1087	ALA	0	-0.008	0.006	28.573	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	1088	VAL	0	0.032	-0.002	29.291	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	1089	SER	0	-0.020	0.008	23.230	0.030	0.030	0.000	0.000	0.000	0.000
60	A	1090	PRO	0	-0.002	-0.006	26.190	-0.103	-0.103	0.000	0.000	0.000	0.000
61	A	1091	GLY	0	0.043	0.011	25.658	0.475	0.475	0.000	0.000	0.000	0.000
62	A	1092	GLU	-1	-0.871	-0.933	25.471	10.597	10.597	0.000	0.000	0.000	0.000
63	A	1093	THR	0	-0.016	-0.020	25.385	-0.297	-0.297	0.000	0.000	0.000	0.000
64	A	1094	PRO	0	-0.029	0.005	26.112	0.348	0.348	0.000	0.000	0.000	0.000
65	A	1095	TYR	0	-0.054	-0.065	21.569	-0.201	-0.201	0.000	0.000	0.000	0.000
66	A	1096	LEU	0	0.001	0.008	28.173	0.007	0.007	0.000	0.000	0.000	0.000
67	A	1097	ILE	0	-0.025	-0.006	25.793	0.206	0.206	0.000	0.000	0.000	0.000
68	A	1098	THR	0	0.028	0.015	29.104	-0.197	-0.197	0.000	0.000	0.000	0.000
69	A	1099	GLY	0	0.046	0.009	30.716	0.365	0.365	0.000	0.000	0.000	0.000
70	A	1100	SER	0	0.032	0.026	32.081	-0.225	-0.225	0.000	0.000	0.000	0.000
71	A	1101	ASP	-1	-0.803	-0.911	34.375	8.248	8.248	0.000	0.000	0.000	0.000
72	A	1102	GLN	0	-0.030	-0.027	35.655	-0.069	-0.069	0.000	0.000	0.000	0.000
73	A	1103	GLY	0	-0.038	-0.008	31.656	0.138	0.138	0.000	0.000	0.000	0.000
74	A	1104	VAL	0	-0.005	0.003	29.946	0.438	0.438	0.000	0.000	0.000	0.000
75	A	1105	ILE	0	-0.008	-0.015	26.004	-0.199	-0.199	0.000	0.000	0.000	0.000
76	A	1106	LYS	1	0.834	0.908	28.559	-9.588	-9.588	0.000	0.000	0.000	0.000
77	A	1107	ILE	0	-0.010	0.004	24.565	0.009	0.009	0.000	0.000	0.000	0.000
78	A	1108	TRP	0	0.014	-0.018	27.998	-0.134	-0.134	0.000	0.000	0.000	0.000
79	A	1109	ASN	0	0.031	0.007	28.834	0.087	0.087	0.000	0.000	0.000	0.000
80	A	1110	LEU	0	0.020	0.002	29.975	-0.363	-0.363	0.000	0.000	0.000	0.000
81	A	1111	LYS	1	0.876	0.938	30.209	-10.609	-10.609	0.000	0.000	0.000	0.000
82	A	1112	GLU	-1	-0.828	-0.908	30.644	10.408	10.408	0.000	0.000	0.000	0.000
83	A	1113	ILE	0	-0.010	0.000	33.595	-0.271	-0.271	0.000	0.000	0.000	0.000
84	A	1114	ILE	0	-0.078	-0.043	36.007	-0.302	-0.302	0.000	0.000	0.000	0.000
85	A	1115	VAL	0	-0.029	-0.016	36.013	-0.240	-0.240	0.000	0.000	0.000	0.000
86	A	1116	GLY	0	-0.019	-0.011	36.414	-0.171	-0.171	0.000	0.000	0.000	0.000
87	A	1117	GLU	-1	-0.897	-0.913	37.542	7.295	7.295	0.000	0.000	0.000	0.000
88	A	1118	VAL	0	-0.029	-0.004	34.445	-0.105	-0.105	0.000	0.000	0.000	0.000
89	A	1119	TYR	0	-0.083	-0.085	36.105	0.230	0.230	0.000	0.000	0.000	0.000
90	A	1120	SER	0	-0.016	0.003	34.657	-0.102	-0.102	0.000	0.000	0.000	0.000
91	A	1121	SER	0	-0.094	-0.068	30.991	0.281	0.281	0.000	0.000	0.000	0.000
92	A	1122	SER	0	-0.002	-0.011	27.558	0.000	0.000	0.000	0.000	0.000	0.000
93	A	1123	LEU	0	-0.016	-0.006	22.748	0.398	0.398	0.000	0.000	0.000	0.000
94	A	1124	THR	0	-0.004	0.005	26.956	-0.545	-0.545	0.000	0.000	0.000	0.000
95	A	1125	TYR	0	-0.008	-0.016	21.225	0.676	0.676	0.000	0.000	0.000	0.000
96	A	1126	ASP	-1	-0.811	-0.897	26.171	10.002	10.002	0.000	0.000	0.000	0.000
97	A	1127	CYS	0	-0.098	-0.050	26.798	0.503	0.503	0.000	0.000	0.000	0.000
98	A	1128	SER	0	-0.059	-0.032	27.845	0.068	0.068	0.000	0.000	0.000	0.000
99	A	1129	SER	0	-0.062	-0.059	30.726	-0.409	-0.409	0.000	0.000	0.000	0.000
100	A	1130	THR	0	-0.058	-0.028	31.844	0.153	0.153	0.000	0.000	0.000	0.000
101	A	1131	VAL	0	0.051	0.044	30.277	0.128	0.128	0.000	0.000	0.000	0.000
102	A	1132	THR	0	-0.104	-0.054	31.912	-0.242	-0.242	0.000	0.000	0.000	0.000
103	A	1133	GLN	0	-0.011	-0.016	29.824	-0.466	-0.466	0.000	0.000	0.000	0.000
104	A	1134	ILE	0	0.029	0.037	26.844	0.333	0.333	0.000	0.000	0.000	0.000
105	A	1135	THR	0	-0.073	-0.046	25.758	-0.428	-0.428	0.000	0.000	0.000	0.000
106	A	1136	MET	0	0.062	0.048	22.994	0.337	0.337	0.000	0.000	0.000	0.000
107	A	1137	ILE	0	-0.028	-0.013	18.358	-0.260	-0.260	0.000	0.000	0.000	0.000
108	A	1138	PRO	0	-0.011	-0.016	21.309	0.276	0.276	0.000	0.000	0.000	0.000
109	A	1139	ASN	0	0.018	0.008	20.877	0.131	0.131	0.000	0.000	0.000	0.000
110	A	1140	PHE	0	0.066	0.035	14.303	0.723	0.723	0.000	0.000	0.000	0.000
111	A	1141	ASP	-1	-0.739	-0.814	17.696	14.697	14.697	0.000	0.000	0.000	0.000
112	A	1142	ALA	0	-0.006	-0.019	17.280	0.661	0.661	0.000	0.000	0.000	0.000
113	A	1143	PHE	0	0.012	-0.003	19.424	-0.651	-0.651	0.000	0.000	0.000	0.000
114	A	1144	ALA	0	0.000	0.001	21.941	0.363	0.363	0.000	0.000	0.000	0.000
115	A	1145	VAL	0	0.026	0.003	23.492	-0.475	-0.475	0.000	0.000	0.000	0.000
116	A	1146	SER	0	-0.013	-0.018	26.069	0.272	0.272	0.000	0.000	0.000	0.000
117	A	1147	SER	0	0.022	-0.004	28.533	-0.095	-0.095	0.000	0.000	0.000	0.000
118	A	1148	LYS	1	0.954	0.952	30.866	-8.105	-8.105	0.000	0.000	0.000	0.000
119	A	1149	ASP	-1	-0.820	-0.857	29.728	10.120	10.120	0.000	0.000	0.000	0.000
120	A	1150	GLY	0	-0.003	-0.012	30.850	0.049	0.049	0.000	0.000	0.000	0.000
121	A	1151	GLN	0	-0.028	0.015	24.093	0.171	0.171	0.000	0.000	0.000	0.000
122	A	1152	ILE	0	0.006	-0.005	23.860	-0.323	-0.323	0.000	0.000	0.000	0.000
123	A	1153	ILE	0	-0.024	-0.016	21.218	0.469	0.469	0.000	0.000	0.000	0.000
124	A	1154	VAL	0	0.008	0.002	18.029	-0.453	-0.453	0.000	0.000	0.000	0.000
125	A	1155	LEU	0	-0.021	0.000	18.671	0.729	0.729	0.000	0.000	0.000	0.000
126	A	1156	LYS	1	0.872	0.939	13.497	-20.422	-20.422	0.000	0.000	0.000	0.000
127	A	1157	VAL	0	0.035	0.005	17.534	-0.216	-0.216	0.000	0.000	0.000	0.000
128	A	1158	ASN	0	-0.071	-0.035	14.995	1.218	1.218	0.000	0.000	0.000	0.000
129	A	1159	HIS	0	-0.027	-0.027	17.483	-0.898	-0.898	0.000	0.000	0.000	0.000
130	A	1160	TYR	0	-0.031	-0.008	17.684	1.305	1.305	0.000	0.000	0.000	0.000
131	A	1161	GLN	0	0.036	0.022	19.650	-0.706	-0.706	0.000	0.000	0.000	0.000
132	A	1162	GLN	0	-0.057	-0.044	22.257	0.715	0.715	0.000	0.000	0.000	0.000
133	A	1163	GLU	-1	-0.902	-0.951	25.104	10.521	10.521	0.000	0.000	0.000	0.000
134	A	1164	SER	0	-0.073	-0.036	25.988	-0.199	-0.199	0.000	0.000	0.000	0.000
135	A	1165	GLU	-1	-0.870	-0.923	26.902	10.608	10.608	0.000	0.000	0.000	0.000
136	A	1166	VAL	0	0.018	0.020	22.453	0.476	0.476	0.000	0.000	0.000	0.000
137	A	1167	LYS	1	0.803	0.895	23.369	-12.126	-12.126	0.000	0.000	0.000	0.000
138	A	1168	PHE	0	0.014	-0.007	22.366	0.756	0.756	0.000	0.000	0.000	0.000
139	A	1169	LEU	0	-0.010	-0.004	17.374	-0.227	-0.227	0.000	0.000	0.000	0.000
140	A	1170	ASN	0	0.002	-0.014	17.289	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	1171	CYS	0	-0.009	0.016	20.015	0.136	0.136	0.000	0.000	0.000	0.000
142	A	1172	GLU	-1	-0.866	-0.923	13.062	22.473	22.473	0.000	0.000	0.000	0.000
143	A	1173	CYS	0	-0.076	-0.027	17.378	-0.104	-0.104	0.000	0.000	0.000	0.000
144	A	1174	ILE	0	0.051	0.030	13.346	0.752	0.752	0.000	0.000	0.000	0.000
145	A	1175	ARG	1	0.723	0.844	11.528	-20.206	-20.206	0.000	0.000	0.000	0.000
146	A	1176	LYS	1	0.949	0.965	17.319	-14.810	-14.810	0.000	0.000	0.000	0.000
147	A	1177	ILE	0	-0.011	0.020	20.372	0.178	0.178	0.000	0.000	0.000	0.000
148	A	1178	ASN	0	0.024	-0.001	23.148	-0.507	-0.507	0.000	0.000	0.000	0.000
149	A	1179	LEU	0	0.007	-0.003	26.730	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	1180	LYS	1	0.912	0.949	29.442	-9.038	-9.038	0.000	0.000	0.000	0.000
151	A	1181	ASN	0	-0.017	-0.011	24.942	-0.458	-0.458	0.000	0.000	0.000	0.000
152	A	1182	PHE	0	-0.014	-0.002	26.280	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	1183	GLY	0	-0.021	-0.009	31.387	-0.280	-0.280	0.000	0.000	0.000	0.000
154	A	1184	LYS	1	0.874	0.940	34.459	-8.331	-8.331	0.000	0.000	0.000	0.000
155	A	1185	ASN	0	-0.048	-0.024	34.865	-0.097	-0.097	0.000	0.000	0.000	0.000
156	A	1186	GLU	-1	-0.750	-0.841	33.162	8.659	8.659	0.000	0.000	0.000	0.000
157	A	1187	TYR	0	0.037	0.018	32.237	0.137	0.137	0.000	0.000	0.000	0.000
158	A	1188	ALA	0	0.035	0.022	30.070	-0.215	-0.215	0.000	0.000	0.000	0.000
159	A	1189	VAL	0	-0.015	-0.004	32.028	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	1190	ARG	1	0.934	0.970	33.108	-8.518	-8.518	0.000	0.000	0.000	0.000
161	A	1191	MET	0	-0.015	0.003	26.420	0.201	0.201	0.000	0.000	0.000	0.000
162	A	1192	ARG	1	0.888	0.953	28.814	-9.476	-9.476	0.000	0.000	0.000	0.000
163	A	1193	ALA	0	0.049	0.031	23.615	0.220	0.220	0.000	0.000	0.000	0.000
164	A	1194	PHE	0	0.010	0.002	24.293	-0.287	-0.287	0.000	0.000	0.000	0.000
165	A	1195	VAL	0	-0.002	0.002	18.944	0.374	0.374	0.000	0.000	0.000	0.000
166	A	1196	ASN	0	0.031	0.018	21.667	-0.111	-0.111	0.000	0.000	0.000	0.000
167	A	1197	GLU	-1	-0.811	-0.889	18.660	15.794	15.794	0.000	0.000	0.000	0.000
168	A	1198	GLU	-1	-0.973	-0.979	19.248	13.200	13.200	0.000	0.000	0.000	0.000
169	A	1199	LYS	1	0.777	0.890	21.102	-10.470	-10.470	0.000	0.000	0.000	0.000
170	A	1200	SER	0	0.044	0.008	17.972	0.478	0.478	0.000	0.000	0.000	0.000
171	A	1201	LEU	0	-0.029	-0.008	20.213	0.131	0.131	0.000	0.000	0.000	0.000
172	A	1202	LEU	0	0.029	0.012	22.462	-0.071	-0.071	0.000	0.000	0.000	0.000
173	A	1203	VAL	0	-0.010	-0.005	24.377	-0.149	-0.149	0.000	0.000	0.000	0.000
174	A	1204	ALA	0	0.038	0.010	28.008	-0.108	-0.108	0.000	0.000	0.000	0.000
175	A	1205	LEU	0	0.002	0.013	29.788	-0.135	-0.135	0.000	0.000	0.000	0.000
176	A	1206	THR	0	-0.002	-0.031	32.399	0.024	0.024	0.000	0.000	0.000	0.000
177	A	1207	ASN	0	0.038	0.013	34.733	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	1208	LEU	0	-0.070	-0.030	37.369	-0.267	-0.267	0.000	0.000	0.000	0.000
179	A	1209	SER	0	-0.036	-0.015	38.646	-0.159	-0.159	0.000	0.000	0.000	0.000
180	A	1210	ARG	1	0.797	0.903	33.750	-8.805	-8.805	0.000	0.000	0.000	0.000
181	A	1211	VAL	0	0.019	0.010	31.832	0.125	0.125	0.000	0.000	0.000	0.000
182	A	1212	ILE	0	-0.034	-0.006	27.721	-0.057	-0.057	0.000	0.000	0.000	0.000
183	A	1213	ILE	0	0.005	0.004	25.980	0.135	0.135	0.000	0.000	0.000	0.000
184	A	1214	PHE	0	0.008	-0.002	22.457	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	1215	ASP	-1	-0.712	-0.824	18.139	15.076	15.076	0.000	0.000	0.000	0.000
186	A	1216	ILE	0	-0.018	-0.017	16.821	0.257	0.257	0.000	0.000	0.000	0.000
187	A	1217	ARG	1	0.810	0.876	13.922	-15.684	-15.684	0.000	0.000	0.000	0.000
188	A	1218	THR	0	-0.013	-0.011	14.150	1.046	1.046	0.000	0.000	0.000	0.000
189	A	1219	LEU	0	-0.023	-0.013	16.554	-0.215	-0.215	0.000	0.000	0.000	0.000
190	A	1220	GLU	-1	-0.947	-0.951	19.763	12.926	12.926	0.000	0.000	0.000	0.000
191	A	1221	ARG	1	0.882	0.949	21.537	-10.666	-10.666	0.000	0.000	0.000	0.000
192	A	1222	LEU	0	0.015	-0.006	22.077	-0.061	-0.061	0.000	0.000	0.000	0.000
193	A	1223	GLN	0	-0.023	-0.029	26.023	-0.346	-0.346	0.000	0.000	0.000	0.000
194	A	1224	ILE	0	-0.046	-0.021	29.691	0.183	0.183	0.000	0.000	0.000	0.000
195	A	1225	ILE	0	0.009	0.023	32.411	-0.169	-0.169	0.000	0.000	0.000	0.000
196	A	1226	GLU	-1	-0.836	-0.925	35.346	8.184	8.184	0.000	0.000	0.000	0.000
197	A	1227	ASN	0	0.044	0.017	38.510	-0.123	-0.123	0.000	0.000	0.000	0.000
198	A	1228	SER	0	0.021	0.011	41.288	-0.048	-0.048	0.000	0.000	0.000	0.000
199	A	1229	PRO	0	0.062	0.014	44.364	-0.053	-0.053	0.000	0.000	0.000	0.000
200	A	1230	ARG	1	0.821	0.909	46.246	-6.163	-6.163	0.000	0.000	0.000	0.000
201	A	1231	HIS	1	0.809	0.889	46.077	-6.687	-6.687	0.000	0.000	0.000	0.000
202	A	1232	GLY	0	-0.025	0.003	47.481	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	1233	ALA	0	-0.013	-0.001	43.247	0.079	0.079	0.000	0.000	0.000	0.000
204	A	1234	VAL	0	0.032	-0.005	38.432	-0.083	-0.083	0.000	0.000	0.000	0.000
205	A	1235	SER	0	-0.037	-0.042	40.377	0.061	0.061	0.000	0.000	0.000	0.000
206	A	1236	SER	0	-0.058	-0.022	38.256	0.113	0.113	0.000	0.000	0.000	0.000
207	A	1237	ILE	0	-0.001	-0.004	32.241	-0.062	-0.062	0.000	0.000	0.000	0.000
208	A	1238	CYS	0	-0.041	0.006	33.829	0.074	0.074	0.000	0.000	0.000	0.000
209	A	1239	ILE	0	0.045	0.017	28.413	-0.095	-0.095	0.000	0.000	0.000	0.000
210	A	1240	ASP	-1	-0.723	-0.878	32.873	8.867	8.867	0.000	0.000	0.000	0.000
211	A	1241	GLU	-1	-0.878	-0.922	31.815	9.060	9.060	0.000	0.000	0.000	0.000
212	A	1242	GLU	-1	-0.835	-0.902	30.576	9.117	9.117	0.000	0.000	0.000	0.000
213	A	1243	CYS	0	-0.061	-0.014	27.980	0.342	0.342	0.000	0.000	0.000	0.000
214	A	1244	CYS	0	-0.063	-0.030	29.751	0.259	0.259	0.000	0.000	0.000	0.000
215	A	1245	VAL	0	-0.006	0.001	32.402	-0.160	-0.160	0.000	0.000	0.000	0.000
216	A	1246	LEU	0	-0.006	-0.004	32.994	0.201	0.201	0.000	0.000	0.000	0.000
217	A	1247	ILE	0	-0.009	-0.004	35.203	-0.266	-0.266	0.000	0.000	0.000	0.000
218	A	1248	LEU	0	-0.011	-0.009	36.656	0.173	0.173	0.000	0.000	0.000	0.000
219	A	1249	GLY	0	0.076	0.035	39.640	-0.198	-0.198	0.000	0.000	0.000	0.000
220	A	1250	THR	0	-0.025	-0.020	42.037	0.091	0.091	0.000	0.000	0.000	0.000
221	A	1251	THR	0	0.049	0.006	44.642	-0.105	-0.105	0.000	0.000	0.000	0.000
222	A	1252	ARG	1	0.865	0.910	47.010	-6.180	-6.180	0.000	0.000	0.000	0.000
223	A	1253	GLY	0	0.063	0.046	48.345	-0.120	-0.120	0.000	0.000	0.000	0.000
224	A	1254	ILE	0	-0.072	-0.009	46.512	-0.093	-0.093	0.000	0.000	0.000	0.000
225	A	1255	ILE	0	0.033	0.021	42.856	0.174	0.174	0.000	0.000	0.000	0.000
226	A	1256	ASP	-1	-0.749	-0.824	42.446	6.699	6.699	0.000	0.000	0.000	0.000
227	A	1257	ILE	0	-0.004	-0.007	39.117	0.182	0.182	0.000	0.000	0.000	0.000
228	A	1258	TRP	0	0.004	-0.008	37.100	-0.137	-0.137	0.000	0.000	0.000	0.000
229	A	1259	ASP	-1	-0.830	-0.912	35.576	8.661	8.661	0.000	0.000	0.000	0.000
230	A	1260	ILE	0	0.011	-0.003	29.908	0.005	0.005	0.000	0.000	0.000	0.000
231	A	1261	ARG	1	0.926	0.975	31.647	-8.895	-8.895	0.000	0.000	0.000	0.000
232	A	1262	PHE	0	-0.047	-0.047	32.631	0.041	0.041	0.000	0.000	0.000	0.000
233	A	1263	ASN	0	-0.051	-0.014	34.559	-0.288	-0.288	0.000	0.000	0.000	0.000
234	A	1264	VAL	0	0.011	0.008	36.500	-0.201	-0.201	0.000	0.000	0.000	0.000
235	A	1265	LEU	0	-0.031	0.003	39.767	0.106	0.106	0.000	0.000	0.000	0.000
236	A	1266	ILE	0	-0.012	-0.018	39.701	-0.155	-0.155	0.000	0.000	0.000	0.000
237	A	1267	ARG	1	0.813	0.900	43.172	-6.883	-6.883	0.000	0.000	0.000	0.000
238	A	1268	SER	0	0.019	-0.017	44.408	0.138	0.138	0.000	0.000	0.000	0.000
239	A	1269	TRP	0	-0.072	-0.029	44.485	-0.077	-0.077	0.000	0.000	0.000	0.000
240	A	1270	SER	0	-0.001	-0.013	48.580	0.075	0.075	0.000	0.000	0.000	0.000
241	A	1271	PHE	0	0.040	0.015	48.542	-0.057	-0.057	0.000	0.000	0.000	0.000
242	A	1272	GLY	0	0.080	0.042	53.557	0.044	0.044	0.000	0.000	0.000	0.000
243	A	1273	ASP	-1	-0.865	-0.913	55.390	5.535	5.535	0.000	0.000	0.000	0.000
244	A	1274	HIS	1	0.828	0.924	52.317	-5.721	-5.721	0.000	0.000	0.000	0.000
245	A	1275	ALA	0	-0.002	0.008	51.628	0.025	0.025	0.000	0.000	0.000	0.000
246	A	1276	PRO	0	-0.015	-0.016	47.213	0.085	0.085	0.000	0.000	0.000	0.000
247	A	1277	ILE	0	-0.024	0.024	43.126	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	1278	THR	0	-0.013	0.005	42.967	0.166	0.166	0.000	0.000	0.000	0.000
249	A	1279	HIS	0	0.010	0.006	38.588	0.363	0.363	0.000	0.000	0.000	0.000
250	A	1280	VAL	0	-0.018	-0.005	38.053	-0.194	-0.194	0.000	0.000	0.000	0.000
251	A	1281	GLU	-1	-0.885	-0.954	35.816	8.741	8.741	0.000	0.000	0.000	0.000
252	A	1282	VAL	0	-0.001	0.001	35.702	-0.219	-0.219	0.000	0.000	0.000	0.000
253	A	1283	CYS	0	-0.034	-0.007	37.435	0.030	0.030	0.000	0.000	0.000	0.000
254	A	1284	GLN	0	0.037	-0.017	33.626	-0.190	-0.190	0.000	0.000	0.000	0.000
255	A	1285	PHE	0	-0.040	-0.011	37.851	-0.089	-0.089	0.000	0.000	0.000	0.000
256	A	1286	TYR	0	-0.003	-0.013	40.847	-0.120	-0.120	0.000	0.000	0.000	0.000
257	A	1287	GLY	0	0.024	0.021	40.449	-0.154	-0.154	0.000	0.000	0.000	0.000
258	A	1288	LYS	1	0.817	0.893	35.562	-8.431	-8.431	0.000	0.000	0.000	0.000
259	A	1289	ASN	0	-0.056	-0.036	38.366	0.192	0.192	0.000	0.000	0.000	0.000
260	A	1290	SER	0	0.000	-0.006	40.639	-0.202	-0.202	0.000	0.000	0.000	0.000
261	A	1291	VAL	0	-0.033	-0.015	39.625	0.221	0.221	0.000	0.000	0.000	0.000
262	A	1292	ILE	0	0.035	0.025	40.332	-0.249	-0.249	0.000	0.000	0.000	0.000
263	A	1293	VAL	0	-0.017	-0.012	41.961	0.165	0.165	0.000	0.000	0.000	0.000
264	A	1294	VAL	0	0.045	0.024	43.358	-0.154	-0.154	0.000	0.000	0.000	0.000
265	A	1295	GLY	0	0.063	0.025	45.344	0.083	0.083	0.000	0.000	0.000	0.000
266	A	1296	GLY	0	0.009	-0.005	48.189	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	1297	SER	0	-0.042	-0.042	50.096	-0.146	-0.146	0.000	0.000	0.000	0.000
268	A	1298	SER	0	-0.065	-0.069	52.273	0.039	0.039	0.000	0.000	0.000	0.000
269	A	1299	LYS	1	0.875	0.933	54.148	-5.459	-5.459	0.000	0.000	0.000	0.000
270	A	1300	THR	0	-0.036	-0.002	51.481	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	1301	PHE	0	0.002	0.003	49.116	0.032	0.032	0.000	0.000	0.000	0.000
272	A	1302	LEU	0	-0.001	0.012	44.836	0.141	0.141	0.000	0.000	0.000	0.000
273	A	1303	THR	0	-0.007	-0.003	47.363	-0.151	-0.151	0.000	0.000	0.000	0.000
274	A	1304	ILE	0	0.011	0.007	44.386	0.183	0.183	0.000	0.000	0.000	0.000
275	A	1305	TRP	0	-0.008	-0.007	45.377	-0.174	-0.174	0.000	0.000	0.000	0.000
276	A	1306	ASN	0	0.041	0.022	44.691	0.172	0.172	0.000	0.000	0.000	0.000
277	A	1307	PHE	0	0.047	0.003	38.271	-0.167	-0.167	0.000	0.000	0.000	0.000
278	A	1308	VAL	0	-0.012	0.011	42.196	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	1309	LYS	1	0.925	0.942	44.731	-6.429	-6.429	0.000	0.000	0.000	0.000
280	A	1310	GLY	0	0.017	0.031	47.453	-0.121	-0.121	0.000	0.000	0.000	0.000
281	A	1311	HIS	0	-0.023	-0.024	48.785	-0.153	-0.153	0.000	0.000	0.000	0.000
282	A	1312	CYS	0	-0.007	0.014	49.277	0.135	0.135	0.000	0.000	0.000	0.000
283	A	1313	GLN	0	0.023	0.021	46.326	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	1314	TYR	0	0.037	0.008	48.198	-0.073	-0.073	0.000	0.000	0.000	0.000
285	A	1315	ALA	0	0.031	0.020	50.435	0.095	0.095	0.000	0.000	0.000	0.000
286	A	1316	PHE	0	-0.009	0.002	47.356	-0.118	-0.118	0.000	0.000	0.000	0.000
287	A	1317	ILE	0	0.014	-0.001	52.274	0.067	0.067	0.000	0.000	0.000	0.000
288	A	1318	ASN	0	-0.064	-0.035	53.284	-0.085	-0.085	0.000	0.000	0.000	0.000
289	A	1319	SER	0	-0.018	-0.023	55.287	-0.080	-0.080	0.000	0.000	0.000	0.000
290	A	1320	ASP	-1	-0.780	-0.891	58.914	5.136	5.136	0.000	0.000	0.000	0.000
291	A	1321	GLU	-1	-0.927	-0.947	61.538	4.793	4.793	0.000	0.000	0.000	0.000
292	A	1322	GLN	0	-0.022	-0.011	60.573	0.095	0.095	0.000	0.000	0.000	0.000
293	A	1323	PRO	0	-0.026	-0.016	57.777	-0.067	-0.067	0.000	0.000	0.000	0.000
294	A	1324	SER	0	-0.018	-0.032	61.005	0.012	0.012	0.000	0.000	0.000	0.000
295	A	1325	MET	0	0.016	0.008	59.642	0.128	0.128	0.000	0.000	0.000	0.000
296	A	1326	GLU	-1	-0.810	-0.916	58.821	5.090	5.090	0.000	0.000	0.000	0.000
297	A	1327	HIS	0	-0.062	0.025	56.378	0.144	0.144	0.000	0.000	0.000	0.000
298	A	1328	PHE	0	0.038	-0.020	53.341	0.110	0.110	0.000	0.000	0.000	0.000
299	A	1329	LEU	0	-0.005	0.018	54.289	0.085	0.085	0.000	0.000	0.000	0.000
300	A	1330	PRO	0	-0.016	0.008	51.664	0.017	0.017	0.000	0.000	0.000	0.000
301	A	1331	ILE	0	-0.028	-0.011	53.318	-0.105	-0.105	0.000	0.000	0.000	0.000
302	A	1332	GLU	-1	-0.837	-0.953	51.753	6.021	6.021	0.000	0.000	0.000	0.000
303	A	1333	LYS	1	0.836	0.921	53.081	-5.711	-5.711	0.000	0.000	0.000	0.000
304	A	1334	GLY	0	0.073	0.030	55.732	-0.026	-0.026	0.000	0.000	0.000	0.000
305	A	1335	LEU	0	-0.016	-0.007	49.836	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	1336	GLU	-1	-0.820	-0.915	49.934	6.239	6.239	0.000	0.000	0.000	0.000
307	A	1337	GLU	-1	-0.915	-0.950	53.306	5.477	5.477	0.000	0.000	0.000	0.000
308	A	1338	LEU	0	-0.045	0.005	52.370	-0.084	-0.084	0.000	0.000	0.000	0.000
309	A	1339	ASN	0	0.014	0.008	54.068	0.083	0.083	0.000	0.000	0.000	0.000
310	A	1340	PHE	0	0.029	-0.002	49.439	0.048	0.048	0.000	0.000	0.000	0.000
311	A	1341	CYS	0	-0.017	-0.004	53.115	-0.108	-0.108	0.000	0.000	0.000	0.000
312	A	1342	GLY	0	0.028	0.033	51.768	-0.093	-0.093	0.000	0.000	0.000	0.000
313	A	1343	ILE	0	0.008	-0.004	47.675	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1344	ARG	1	0.899	0.931	51.503	-5.572	-5.572	0.000	0.000	0.000	0.000
315	A	1345	SER	0	0.013	0.009	53.057	-0.094	-0.094	0.000	0.000	0.000	0.000
316	A	1346	LEU	0	0.099	0.048	51.513	0.099	0.099	0.000	0.000	0.000	0.000
317	A	1347	ASN	0	0.005	-0.006	50.430	0.115	0.115	0.000	0.000	0.000	0.000
318	A	1348	ALA	0	-0.069	-0.038	49.283	0.085	0.085	0.000	0.000	0.000	0.000
319	A	1349	LEU	0	-0.027	-0.015	46.267	0.112	0.112	0.000	0.000	0.000	0.000
320	A	1350	SER	0	-0.026	0.001	44.954	0.098	0.098	0.000	0.000	0.000	0.000
321	A	1351	THR	0	0.016	0.008	39.627	0.126	0.126	0.000	0.000	0.000	0.000
322	A	1352	ILE	0	0.003	-0.018	39.326	-0.177	-0.177	0.000	0.000	0.000	0.000
323	A	1353	SER	0	0.011	0.023	36.211	0.233	0.233	0.000	0.000	0.000	0.000
324	A	1354	VAL	0	-0.001	0.002	37.150	-0.260	-0.260	0.000	0.000	0.000	0.000
325	A	1355	SER	0	0.013	0.001	36.372	0.358	0.358	0.000	0.000	0.000	0.000
326	A	1356	ASN	0	0.002	-0.016	36.999	-0.173	-0.173	0.000	0.000	0.000	0.000
327	A	1357	ASP	-1	-0.810	-0.896	38.518	7.266	7.266	0.000	0.000	0.000	0.000
328	A	1358	LYS	1	0.780	0.891	41.157	-7.386	-7.386	0.000	0.000	0.000	0.000
329	A	1359	ILE	0	0.019	0.012	41.057	0.202	0.202	0.000	0.000	0.000	0.000
330	A	1360	LEU	0	-0.024	-0.001	40.811	-0.219	-0.219	0.000	0.000	0.000	0.000
331	A	1361	LEU	0	0.013	-0.002	42.418	0.135	0.135	0.000	0.000	0.000	0.000
332	A	1362	THR	0	0.041	0.039	44.081	-0.113	-0.113	0.000	0.000	0.000	0.000
333	A	1363	ASP	-1	-0.805	-0.885	46.031	6.006	6.006	0.000	0.000	0.000	0.000
334	A	1364	GLU	-1	-0.743	-0.878	47.052	6.599	6.599	0.000	0.000	0.000	0.000
335	A	1365	ALA	0	-0.074	-0.021	50.572	-0.094	-0.094	0.000	0.000	0.000	0.000
336	A	1366	THR	0	-0.091	-0.069	53.364	-0.106	-0.106	0.000	0.000	0.000	0.000
337	A	1367	SER	0	-0.025	-0.003	51.283	-0.077	-0.077	0.000	0.000	0.000	0.000
338	A	1368	SER	0	-0.008	-0.017	50.286	0.036	0.036	0.000	0.000	0.000	0.000
339	A	1369	ILE	0	-0.007	0.005	43.729	0.098	0.098	0.000	0.000	0.000	0.000
340	A	1370	VAL	0	-0.001	-0.005	47.555	-0.083	-0.083	0.000	0.000	0.000	0.000
341	A	1371	MET	0	-0.044	-0.007	44.724	0.233	0.233	0.000	0.000	0.000	0.000
342	A	1372	PHE	0	0.027	-0.011	46.253	-0.174	-0.174	0.000	0.000	0.000	0.000
343	A	1373	SER	0	-0.004	-0.007	45.902	0.245	0.245	0.000	0.000	0.000	0.000
344	A	1374	LEU	0	-0.027	-0.017	42.941	-0.160	-0.160	0.000	0.000	0.000	0.000
345	A	1375	ASN	0	0.004	0.006	45.885	0.011	0.011	0.000	0.000	0.000	0.000
346	A	1376	GLU	-1	-0.891	-0.920	47.709	5.784	5.784	0.000	0.000	0.000	0.000
347	A	1377	LEU	0	0.057	0.030	49.605	-0.021	-0.021	0.000	0.000	0.000	0.000
348	A	1378	SER	0	-0.047	-0.034	52.158	-0.018	-0.018	0.000	0.000	0.000	0.000
349	A	1379	SER	0	-0.035	-0.017	51.318	-0.060	-0.060	0.000	0.000	0.000	0.000
350	A	1380	SER	0	-0.072	-0.048	50.394	0.158	0.158	0.000	0.000	0.000	0.000
351	A	1381	LYS	1	0.945	0.984	49.030	-6.552	-6.552	0.000	0.000	0.000	0.000
352	A	1382	ALA	0	0.036	0.028	50.162	0.164	0.164	0.000	0.000	0.000	0.000
353	A	1383	VAL	0	-0.054	-0.025	45.726	-0.058	-0.058	0.000	0.000	0.000	0.000
354	A	1384	ILE	0	0.032	0.033	44.674	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	1385	SER	0	-0.003	-0.010	49.181	-0.037	-0.037	0.000	0.000	0.000	0.000
356	A	1386	PRO	0	0.070	0.046	52.455	-0.025	-0.025	0.000	0.000	0.000	0.000
357	A	1387	SER	0	0.005	-0.011	55.369	-0.097	-0.097	0.000	0.000	0.000	0.000
358	A	1388	ARG	1	0.865	0.929	57.606	-5.357	-5.357	0.000	0.000	0.000	0.000
359	A	1389	PHE	0	0.009	-0.012	56.986	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	1390	SER	-1	-0.718	-0.823	56.887	5.550	5.550	0.000	0.000	0.000	0.000
361	A	1391	ASP	-1	-0.840	-0.908	54.932	5.776	5.776	0.000	0.000	0.000	0.000
362	A	1392	VAL	0	0.012	0.006	56.931	0.041	0.041	0.000	0.000	0.000	0.000
363	A	1393	PHE	0	0.017	0.005	52.890	-0.023	-0.023	0.000	0.000	0.000	0.000
364	A	1394	ILE	0	0.006	-0.007	56.596	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	1395	PRO	0	-0.028	-0.004	55.316	0.000	0.000	0.000	0.000	0.000	0.000
366	A	1396	THR	0	0.017	0.006	57.278	-0.117	-0.117	0.000	0.000	0.000	0.000
367	A	1397	GLN	0	-0.025	-0.012	57.577	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	1398	VAL	0	-0.001	-0.005	58.777	-0.098	-0.098	0.000	0.000	0.000	0.000
369	A	1399	THR	0	-0.002	-0.014	58.073	-0.061	-0.061	0.000	0.000	0.000	0.000
370	A	1400	ALA	0	0.001	-0.009	58.611	0.052	0.052	0.000	0.000	0.000	0.000
371	A	1401	ASN	0	-0.042	-0.022	53.588	0.128	0.128	0.000	0.000	0.000	0.000
372	A	1402	LEU	0	0.007	0.030	53.688	0.112	0.112	0.000	0.000	0.000	0.000
373	A	1403	THR	0	-0.020	-0.003	53.825	-0.135	-0.135	0.000	0.000	0.000	0.000
374	A	1404	MET	0	-0.018	0.004	54.153	0.098	0.098	0.000	0.000	0.000	0.000
375	A	1405	LEU	0	-0.010	0.002	51.980	-0.055	-0.055	0.000	0.000	0.000	0.000
376	A	1406	LEU	0	-0.004	0.005	55.443	0.044	0.044	0.000	0.000	0.000	0.000
377	A	1407	ARG	1	0.872	0.922	53.873	-5.809	-5.809	0.000	0.000	0.000	0.000
378	A	1408	LYS	1	0.835	0.911	57.852	-5.062	-5.062	0.000	0.000	0.000	0.000
379	A	1409	MET	0	-0.041	-0.017	58.393	0.076	0.076	0.000	0.000	0.000	0.000
380	A	1410	LYS	1	0.743	0.861	60.466	-5.407	-5.407	0.000	0.000	0.000	0.000
381	A	1424	HIS	0	-0.081	-0.049	47.583	-0.048	-0.048	0.000	0.000	0.000	0.000
382	A	1425	ASP	-1	-0.880	-0.945	46.714	6.534	6.534	0.000	0.000	0.000	0.000
383	A	1426	ILE	0	-0.040	-0.016	45.313	0.034	0.034	0.000	0.000	0.000	0.000
384	A	1427	ILE	0	-0.011	-0.013	41.846	0.176	0.176	0.000	0.000	0.000	0.000
385	A	1428	ASN	0	-0.061	-0.036	39.461	-0.193	-0.193	0.000	0.000	0.000	0.000
386	A	1429	SER	0	-0.064	-0.024	35.966	0.203	0.203	0.000	0.000	0.000	0.000
387	A	1430	ILE	0	0.010	0.012	38.143	-0.099	-0.099	0.000	0.000	0.000	0.000
388	A	1431	SER	0	-0.001	0.005	33.731	0.289	0.289	0.000	0.000	0.000	0.000
389	A	1432	THR	0	-0.033	-0.039	34.896	-0.196	-0.196	0.000	0.000	0.000	0.000
390	A	1433	CYS	0	-0.026	0.003	32.039	0.303	0.303	0.000	0.000	0.000	0.000
391	A	1434	GLU	-1	-0.752	-0.873	33.059	8.434	8.434	0.000	0.000	0.000	0.000
392	A	1435	VAL	0	-0.026	-0.012	32.588	0.366	0.366	0.000	0.000	0.000	0.000
393	A	1436	ASP	-1	-0.840	-0.894	32.772	9.430	9.430	0.000	0.000	0.000	0.000
394	A	1437	GLU	-1	-0.838	-0.901	34.741	8.041	8.041	0.000	0.000	0.000	0.000
395	A	1438	THR	0	-0.030	-0.019	36.907	-0.128	-0.128	0.000	0.000	0.000	0.000
396	A	1439	PRO	0	-0.033	-0.009	37.556	0.205	0.205	0.000	0.000	0.000	0.000
397	A	1440	LEU	0	-0.002	-0.018	34.885	-0.192	-0.192	0.000	0.000	0.000	0.000
398	A	1441	LEU	0	-0.022	-0.012	37.631	0.145	0.145	0.000	0.000	0.000	0.000
399	A	1442	VAL	0	0.006	0.000	35.046	-0.105	-0.105	0.000	0.000	0.000	0.000
400	A	1443	ALA	0	-0.001	-0.002	38.134	0.023	0.023	0.000	0.000	0.000	0.000
401	A	1444	CYS	0	-0.004	0.011	36.815	0.090	0.090	0.000	0.000	0.000	0.000
402	A	1445	ASP	-1	-0.723	-0.846	39.477	7.257	7.257	0.000	0.000	0.000	0.000
403	A	1446	ASN	0	-0.073	-0.063	41.415	0.121	0.121	0.000	0.000	0.000	0.000
404	A	1447	SER	0	-0.071	-0.053	43.216	-0.044	-0.044	0.000	0.000	0.000	0.000
405	A	1448	GLY	0	0.006	-0.001	40.081	0.008	0.008	0.000	0.000	0.000	0.000
406	A	1449	LEU	0	-0.037	-0.004	40.323	0.166	0.166	0.000	0.000	0.000	0.000
407	A	1450	ILE	0	-0.002	-0.013	35.611	0.075	0.075	0.000	0.000	0.000	0.000
408	A	1451	GLY	0	-0.003	0.008	39.888	-0.144	-0.144	0.000	0.000	0.000	0.000
409	A	1452	ILE	0	0.016	-0.004	36.556	0.147	0.147	0.000	0.000	0.000	0.000
410	A	1453	PHE	0	0.029	0.010	40.512	-0.231	-0.231	0.000	0.000	0.000	0.000
411	A	1454	GLN	0	0.031	0.003	39.390	-0.104	-0.104	0.000	0.000	0.000	0.000

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