FMO DATABASE

FMODB ID: 2JG3R

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	OptAll
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	-7378354.718774
FMO2-HF: Nuclear repulsion	7215754.22955
FMO2-HF: Total energy	-162600.489225
FMO2-MP2: Total energy	-163069.678265

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.
41.624	43.891	0.015	-1.044	-1.239	0.003

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 : -0.921 / q_NPA : -0.965

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	0.025	3.842	-1.233	0.650	-0.005	-0.954	-0.924	0.002
4	A	1034	GLU	-1	-0.826	-0.881	5.787	19.003	19.003	0.000	0.000	0.000	0.000
5	A	1035	LYS	1	0.859	0.924	8.102	-22.832	-22.832	0.000	0.000	0.000	0.000
6	A	1036	PHE	0	-0.001	-0.024	5.453	-0.830	-0.830	0.000	0.000	0.000	0.000
7	A	1037	LEU	0	0.014	0.012	9.358	-1.298	-1.298	0.000	0.000	0.000	0.000
8	A	1038	SER	0	-0.014	-0.023	11.801	-0.875	-0.875	0.000	0.000	0.000	0.000
9	A	1039	THR	0	-0.018	-0.018	13.274	-1.116	-1.116	0.000	0.000	0.000	0.000
10	A	1040	PHE	0	-0.032	0.004	12.815	-0.689	-0.689	0.000	0.000	0.000	0.000
11	A	1041	LYS	1	0.787	0.952	11.947	-20.831	-20.831	0.000	0.000	0.000	0.000
12	A	1042	ILE	0	-0.001	-0.020	14.688	0.790	0.790	0.000	0.000	0.000	0.000
13	A	1043	LEU	0	0.093	0.043	14.949	0.284	0.284	0.000	0.000	0.000	0.000
14	A	1044	PRO	0	-0.011	-0.020	9.322	0.104	0.104	0.000	0.000	0.000	0.000
15	A	1045	PRO	0	0.028	0.031	12.564	-0.756	-0.756	0.000	0.000	0.000	0.000
16	A	1046	LEU	0	0.050	0.003	12.807	1.380	1.380	0.000	0.000	0.000	0.000
17	A	1047	ARG	1	0.827	0.894	12.730	-17.233	-17.233	0.000	0.000	0.000	0.000
18	A	1048	ASP	-1	-0.807	-0.892	8.848	23.681	23.681	0.000	0.000	0.000	0.000
19	A	1049	TYR	0	-0.109	-0.053	7.740	4.086	4.086	0.000	0.000	0.000	0.000
20	A	1050	LYS	1	0.927	0.944	3.292	-42.864	-42.480	0.020	-0.090	-0.315	0.001
21	A	1051	GLU	-1	-0.735	-0.851	8.390	26.587	26.587	0.000	0.000	0.000	0.000
22	A	1052	PHE	0	-0.003	-0.024	10.219	-1.926	-1.926	0.000	0.000	0.000	0.000
23	A	1053	GLY	0	-0.009	0.002	11.792	-1.453	-1.453	0.000	0.000	0.000	0.000
24	A	1054	PRO	0	-0.027	-0.027	12.278	0.164	0.164	0.000	0.000	0.000	0.000
25	A	1055	ILE	0	-0.009	0.016	13.590	-0.797	-0.797	0.000	0.000	0.000	0.000
26	A	1056	GLN	0	-0.071	-0.043	16.473	-0.369	-0.369	0.000	0.000	0.000	0.000
27	A	1057	GLU	-1	-0.875	-0.932	19.674	12.568	12.568	0.000	0.000	0.000	0.000
28	A	1058	ILE	0	-0.047	-0.033	22.703	-0.185	-0.185	0.000	0.000	0.000	0.000
29	A	1059	VAL	0	-0.032	-0.010	25.706	-0.438	-0.438	0.000	0.000	0.000	0.000
30	A	1060	ARG	1	0.740	0.826	28.059	-8.925	-8.925	0.000	0.000	0.000	0.000
31	A	1061	SER	0	-0.003	-0.008	31.712	0.033	0.033	0.000	0.000	0.000	0.000
32	A	1062	PRO	0	0.028	0.040	33.478	-0.161	-0.161	0.000	0.000	0.000	0.000
33	A	1063	ASN	0	0.035	0.012	35.955	-0.373	-0.373	0.000	0.000	0.000	0.000
34	A	1064	MET	0	-0.025	-0.015	38.799	-0.159	-0.159	0.000	0.000	0.000	0.000
35	A	1065	GLY	0	0.039	0.015	41.267	-0.165	-0.165	0.000	0.000	0.000	0.000
36	A	1066	ASN	0	-0.085	-0.049	42.961	-0.308	-0.308	0.000	0.000	0.000	0.000
37	A	1067	LEU	0	-0.023	-0.005	41.622	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	1068	ARG	1	0.889	0.928	42.832	-7.337	-7.337	0.000	0.000	0.000	0.000
39	A	1069	GLY	0	0.095	0.067	46.262	-0.134	-0.134	0.000	0.000	0.000	0.000
40	A	1070	LYS	1	0.845	0.924	46.791	-6.859	-6.859	0.000	0.000	0.000	0.000
41	A	1071	LEU	0	0.031	0.025	44.461	0.165	0.165	0.000	0.000	0.000	0.000
42	A	1072	ILE	0	-0.099	-0.056	40.001	-0.190	-0.190	0.000	0.000	0.000	0.000
43	A	1073	ALA	0	0.076	0.053	40.450	0.002	0.002	0.000	0.000	0.000	0.000
44	A	1074	THR	0	-0.048	-0.042	42.098	-0.130	-0.130	0.000	0.000	0.000	0.000
45	A	1075	LEU	0	-0.011	0.010	36.098	0.006	0.006	0.000	0.000	0.000	0.000
46	A	1076	MET	0	0.090	0.042	40.027	0.003	0.003	0.000	0.000	0.000	0.000
47	A	1077	GLU	-1	-0.790	-0.835	34.292	9.336	9.336	0.000	0.000	0.000	0.000
48	A	1078	ASN	0	0.017	-0.004	34.728	0.425	0.425	0.000	0.000	0.000	0.000
49	A	1079	GLU	-1	-0.868	-0.900	37.744	7.194	7.194	0.000	0.000	0.000	0.000
50	A	1080	PRO	0	-0.085	-0.049	40.697	0.098	0.098	0.000	0.000	0.000	0.000
51	A	1081	ASN	0	-0.097	-0.059	37.902	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	1082	SER	0	0.052	0.031	39.166	0.119	0.119	0.000	0.000	0.000	0.000
53	A	1083	ILE	0	0.007	-0.003	35.099	0.274	0.274	0.000	0.000	0.000	0.000
54	A	1084	THR	0	-0.062	-0.036	34.788	-0.085	-0.085	0.000	0.000	0.000	0.000
55	A	1085	SER	0	-0.053	-0.046	32.009	0.108	0.108	0.000	0.000	0.000	0.000
56	A	1086	SER	0	-0.014	-0.010	32.184	0.059	0.059	0.000	0.000	0.000	0.000
57	A	1087	ALA	0	-0.012	0.004	28.820	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	1088	VAL	0	0.039	-0.004	29.438	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	1089	SER	0	-0.003	0.022	23.353	0.008	0.008	0.000	0.000	0.000	0.000
60	A	1090	PRO	0	-0.004	-0.010	26.420	-0.145	-0.145	0.000	0.000	0.000	0.000
61	A	1091	GLY	0	0.031	-0.002	25.683	0.470	0.470	0.000	0.000	0.000	0.000
62	A	1092	GLU	-1	-0.869	-0.921	25.497	10.532	10.532	0.000	0.000	0.000	0.000
63	A	1093	THR	0	0.014	-0.001	25.768	-0.267	-0.267	0.000	0.000	0.000	0.000
64	A	1094	PRO	0	-0.043	-0.010	26.479	0.338	0.338	0.000	0.000	0.000	0.000
65	A	1095	TYR	0	-0.054	-0.064	21.677	-0.203	-0.203	0.000	0.000	0.000	0.000
66	A	1096	LEU	0	0.011	0.018	28.331	0.069	0.069	0.000	0.000	0.000	0.000
67	A	1097	ILE	0	-0.033	-0.014	25.892	0.291	0.291	0.000	0.000	0.000	0.000
68	A	1098	THR	0	0.016	0.005	29.157	-0.236	-0.236	0.000	0.000	0.000	0.000
69	A	1099	GLY	0	0.027	0.003	30.271	0.387	0.387	0.000	0.000	0.000	0.000
70	A	1100	SER	0	0.010	0.014	31.885	-0.212	-0.212	0.000	0.000	0.000	0.000
71	A	1101	ASP	-1	-0.774	-0.901	34.261	8.243	8.243	0.000	0.000	0.000	0.000
72	A	1102	GLN	0	-0.033	-0.014	35.248	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	1103	GLY	0	-0.025	-0.002	31.533	0.106	0.106	0.000	0.000	0.000	0.000
74	A	1104	VAL	0	-0.004	0.001	29.870	0.417	0.417	0.000	0.000	0.000	0.000
75	A	1105	ILE	0	-0.018	-0.019	25.855	-0.179	-0.179	0.000	0.000	0.000	0.000
76	A	1106	LYS	1	0.798	0.888	28.741	-9.549	-9.549	0.000	0.000	0.000	0.000
77	A	1107	ILE	0	-0.006	0.002	24.529	0.075	0.075	0.000	0.000	0.000	0.000
78	A	1108	TRP	0	0.015	-0.019	27.994	-0.182	-0.182	0.000	0.000	0.000	0.000
79	A	1109	ASN	0	0.033	0.011	28.761	-0.085	-0.085	0.000	0.000	0.000	0.000
80	A	1110	LEU	0	0.022	0.006	30.021	-0.360	-0.360	0.000	0.000	0.000	0.000
81	A	1111	LYS	1	0.833	0.915	30.375	-10.583	-10.583	0.000	0.000	0.000	0.000
82	A	1112	GLU	-1	-0.840	-0.908	30.134	10.475	10.475	0.000	0.000	0.000	0.000
83	A	1113	ILE	0	-0.020	-0.008	33.452	-0.280	-0.280	0.000	0.000	0.000	0.000
84	A	1114	ILE	0	-0.076	-0.046	35.909	-0.307	-0.307	0.000	0.000	0.000	0.000
85	A	1115	VAL	0	-0.032	-0.017	35.918	-0.253	-0.253	0.000	0.000	0.000	0.000
86	A	1116	GLY	0	0.002	0.001	36.845	-0.138	-0.138	0.000	0.000	0.000	0.000
87	A	1117	GLU	-1	-0.895	-0.908	37.830	7.339	7.339	0.000	0.000	0.000	0.000
88	A	1118	VAL	0	-0.001	0.008	33.926	-0.086	-0.086	0.000	0.000	0.000	0.000
89	A	1119	TYR	0	-0.121	-0.096	35.835	0.297	0.297	0.000	0.000	0.000	0.000
90	A	1120	SER	0	-0.027	-0.033	34.485	-0.216	-0.216	0.000	0.000	0.000	0.000
91	A	1121	SER	0	-0.113	-0.073	30.844	0.293	0.293	0.000	0.000	0.000	0.000
92	A	1122	SER	0	0.007	-0.007	27.883	0.024	0.024	0.000	0.000	0.000	0.000
93	A	1123	LEU	0	-0.021	-0.008	22.716	0.454	0.454	0.000	0.000	0.000	0.000
94	A	1124	THR	0	-0.006	0.006	27.027	-0.547	-0.547	0.000	0.000	0.000	0.000
95	A	1125	TYR	0	-0.004	-0.003	21.246	0.679	0.679	0.000	0.000	0.000	0.000
96	A	1126	ASP	-1	-0.794	-0.889	26.174	9.815	9.815	0.000	0.000	0.000	0.000
97	A	1127	CYS	0	-0.088	-0.035	26.395	0.586	0.586	0.000	0.000	0.000	0.000
98	A	1128	SER	0	-0.068	-0.046	27.943	0.018	0.018	0.000	0.000	0.000	0.000
99	A	1129	SER	0	-0.053	-0.058	30.810	-0.406	-0.406	0.000	0.000	0.000	0.000
100	A	1130	THR	0	-0.064	-0.036	31.862	0.149	0.149	0.000	0.000	0.000	0.000
101	A	1131	VAL	0	0.050	0.034	30.112	0.101	0.101	0.000	0.000	0.000	0.000
102	A	1132	THR	0	-0.099	-0.056	31.706	-0.242	-0.242	0.000	0.000	0.000	0.000
103	A	1133	GLN	0	-0.006	-0.009	29.993	-0.476	-0.476	0.000	0.000	0.000	0.000
104	A	1134	ILE	0	0.051	0.045	26.977	0.324	0.324	0.000	0.000	0.000	0.000
105	A	1135	THR	0	-0.058	-0.042	25.901	-0.460	-0.460	0.000	0.000	0.000	0.000
106	A	1136	MET	0	0.044	0.042	23.012	0.332	0.332	0.000	0.000	0.000	0.000
107	A	1137	ILE	0	-0.030	-0.017	18.314	-0.281	-0.281	0.000	0.000	0.000	0.000
108	A	1138	PRO	0	-0.034	-0.029	21.509	0.225	0.225	0.000	0.000	0.000	0.000
109	A	1139	ASN	0	0.024	0.021	21.045	0.116	0.116	0.000	0.000	0.000	0.000
110	A	1140	PHE	0	0.060	0.023	14.268	0.766	0.766	0.000	0.000	0.000	0.000
111	A	1141	ASP	-1	-0.743	-0.813	17.645	14.802	14.802	0.000	0.000	0.000	0.000
112	A	1142	ALA	0	-0.004	-0.016	17.427	0.591	0.591	0.000	0.000	0.000	0.000
113	A	1143	PHE	0	0.017	0.003	19.581	-0.642	-0.642	0.000	0.000	0.000	0.000
114	A	1144	ALA	0	0.006	0.011	21.971	0.335	0.335	0.000	0.000	0.000	0.000
115	A	1145	VAL	0	0.017	-0.002	23.463	-0.477	-0.477	0.000	0.000	0.000	0.000
116	A	1146	SER	0	-0.021	-0.020	25.585	0.319	0.319	0.000	0.000	0.000	0.000
117	A	1147	SER	0	0.026	-0.001	28.343	-0.075	-0.075	0.000	0.000	0.000	0.000
118	A	1148	LYS	1	0.943	0.955	30.953	-8.013	-8.013	0.000	0.000	0.000	0.000
119	A	1149	ASP	-1	-0.803	-0.844	29.884	9.961	9.961	0.000	0.000	0.000	0.000
120	A	1150	GLY	0	0.004	-0.003	31.010	0.082	0.082	0.000	0.000	0.000	0.000
121	A	1151	GLN	0	-0.036	0.004	24.238	0.183	0.183	0.000	0.000	0.000	0.000
122	A	1152	ILE	0	-0.003	-0.010	23.968	-0.329	-0.329	0.000	0.000	0.000	0.000
123	A	1153	ILE	0	-0.033	-0.025	21.208	0.449	0.449	0.000	0.000	0.000	0.000
124	A	1154	VAL	0	-0.003	-0.005	18.078	-0.429	-0.429	0.000	0.000	0.000	0.000
125	A	1155	LEU	0	-0.020	0.000	18.561	0.671	0.671	0.000	0.000	0.000	0.000
126	A	1156	LYS	1	0.853	0.932	13.544	-20.734	-20.734	0.000	0.000	0.000	0.000
127	A	1157	VAL	0	0.048	0.010	17.361	-0.286	-0.286	0.000	0.000	0.000	0.000
128	A	1158	ASN	0	-0.081	-0.046	14.841	1.549	1.549	0.000	0.000	0.000	0.000
129	A	1159	HIS	0	-0.027	-0.032	18.009	-0.928	-0.928	0.000	0.000	0.000	0.000
130	A	1160	TYR	0	-0.041	-0.026	17.914	1.307	1.307	0.000	0.000	0.000	0.000
131	A	1161	GLN	0	0.026	0.013	19.668	-0.722	-0.722	0.000	0.000	0.000	0.000
132	A	1162	GLN	0	-0.035	-0.022	22.048	0.798	0.798	0.000	0.000	0.000	0.000
133	A	1163	GLU	-1	-0.890	-0.944	24.833	10.573	10.573	0.000	0.000	0.000	0.000
134	A	1164	SER	0	-0.064	-0.032	26.093	-0.282	-0.282	0.000	0.000	0.000	0.000
135	A	1165	GLU	-1	-0.883	-0.936	26.940	10.998	10.998	0.000	0.000	0.000	0.000
136	A	1166	VAL	0	0.027	0.033	22.683	0.480	0.480	0.000	0.000	0.000	0.000
137	A	1167	LYS	1	0.802	0.885	23.518	-12.089	-12.089	0.000	0.000	0.000	0.000
138	A	1168	PHE	0	0.017	-0.005	22.474	0.778	0.778	0.000	0.000	0.000	0.000
139	A	1169	LEU	0	-0.018	0.000	17.426	-0.192	-0.192	0.000	0.000	0.000	0.000
140	A	1170	ASN	0	0.011	-0.003	16.873	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	1171	CYS	0	-0.008	0.003	19.703	-0.107	-0.107	0.000	0.000	0.000	0.000
142	A	1172	GLU	-1	-0.864	-0.916	13.268	22.013	22.013	0.000	0.000	0.000	0.000
143	A	1173	CYS	0	-0.061	-0.018	17.210	-0.176	-0.176	0.000	0.000	0.000	0.000
144	A	1174	ILE	0	0.039	0.031	12.921	0.359	0.359	0.000	0.000	0.000	0.000
145	A	1175	ARG	1	0.741	0.854	11.637	-20.248	-20.248	0.000	0.000	0.000	0.000
146	A	1176	LYS	1	0.948	0.961	17.067	-14.889	-14.889	0.000	0.000	0.000	0.000
147	A	1177	ILE	0	-0.022	0.012	20.251	0.208	0.208	0.000	0.000	0.000	0.000
148	A	1178	ASN	0	0.018	-0.009	23.142	-0.474	-0.474	0.000	0.000	0.000	0.000
149	A	1179	LEU	0	0.005	0.001	26.911	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	1180	LYS	1	0.899	0.944	29.631	-9.001	-9.001	0.000	0.000	0.000	0.000
151	A	1181	ASN	0	-0.007	-0.008	24.979	-0.428	-0.428	0.000	0.000	0.000	0.000
152	A	1182	PHE	0	-0.011	0.002	26.432	-0.049	-0.049	0.000	0.000	0.000	0.000
153	A	1183	GLY	0	0.007	0.016	31.681	-0.308	-0.308	0.000	0.000	0.000	0.000
154	A	1184	LYS	1	0.821	0.896	34.688	-8.222	-8.222	0.000	0.000	0.000	0.000
155	A	1185	ASN	0	-0.037	-0.012	34.880	-0.099	-0.099	0.000	0.000	0.000	0.000
156	A	1186	GLU	-1	-0.744	-0.842	33.414	8.582	8.582	0.000	0.000	0.000	0.000
157	A	1187	TYR	0	0.050	0.019	32.201	0.147	0.147	0.000	0.000	0.000	0.000
158	A	1188	ALA	0	0.032	0.023	30.370	-0.234	-0.234	0.000	0.000	0.000	0.000
159	A	1189	VAL	0	-0.021	-0.006	32.331	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	1190	ARG	1	0.935	0.975	33.471	-8.517	-8.517	0.000	0.000	0.000	0.000
161	A	1191	MET	0	-0.010	0.006	26.375	0.157	0.157	0.000	0.000	0.000	0.000
162	A	1192	ARG	1	0.879	0.947	28.928	-9.470	-9.470	0.000	0.000	0.000	0.000
163	A	1193	ALA	0	0.053	0.019	23.742	0.230	0.230	0.000	0.000	0.000	0.000
164	A	1194	PHE	0	0.000	0.000	24.337	-0.261	-0.261	0.000	0.000	0.000	0.000
165	A	1195	VAL	0	-0.002	0.000	18.737	0.361	0.361	0.000	0.000	0.000	0.000
166	A	1196	ASN	0	0.024	0.014	21.228	-0.147	-0.147	0.000	0.000	0.000	0.000
167	A	1197	GLU	-1	-0.806	-0.882	18.543	16.155	16.155	0.000	0.000	0.000	0.000
168	A	1198	GLU	-1	-0.962	-0.969	18.926	13.366	13.366	0.000	0.000	0.000	0.000
169	A	1199	LYS	1	0.761	0.857	20.522	-10.394	-10.394	0.000	0.000	0.000	0.000
170	A	1200	SER	0	0.036	-0.004	17.826	0.483	0.483	0.000	0.000	0.000	0.000
171	A	1201	LEU	0	-0.021	0.003	20.010	0.137	0.137	0.000	0.000	0.000	0.000
172	A	1202	LEU	0	0.031	0.016	22.459	-0.061	-0.061	0.000	0.000	0.000	0.000
173	A	1203	VAL	0	-0.010	-0.003	24.453	-0.146	-0.146	0.000	0.000	0.000	0.000
174	A	1204	ALA	0	0.036	0.003	28.186	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	1205	LEU	0	0.004	0.019	30.195	-0.125	-0.125	0.000	0.000	0.000	0.000
176	A	1206	THR	0	-0.003	-0.033	32.757	0.041	0.041	0.000	0.000	0.000	0.000
177	A	1207	ASN	0	0.044	0.017	35.098	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	1208	LEU	0	-0.066	-0.027	37.700	-0.257	-0.257	0.000	0.000	0.000	0.000
179	A	1209	SER	0	-0.045	-0.021	38.848	-0.180	-0.180	0.000	0.000	0.000	0.000
180	A	1210	ARG	1	0.778	0.887	34.090	-8.805	-8.805	0.000	0.000	0.000	0.000
181	A	1211	VAL	0	0.017	0.002	31.990	0.072	0.072	0.000	0.000	0.000	0.000
182	A	1212	ILE	0	-0.015	0.008	27.977	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	1213	ILE	0	0.001	0.004	26.193	0.096	0.096	0.000	0.000	0.000	0.000
184	A	1214	PHE	0	0.007	-0.010	22.533	-0.093	-0.093	0.000	0.000	0.000	0.000
185	A	1215	ASP	-1	-0.711	-0.821	18.024	15.132	15.132	0.000	0.000	0.000	0.000
186	A	1216	ILE	0	-0.003	-0.005	16.915	0.329	0.329	0.000	0.000	0.000	0.000
187	A	1217	ARG	1	0.796	0.872	13.983	-15.428	-15.428	0.000	0.000	0.000	0.000
188	A	1218	THR	0	-0.031	-0.021	14.079	1.119	1.119	0.000	0.000	0.000	0.000
189	A	1219	LEU	0	-0.015	-0.007	16.581	-0.209	-0.209	0.000	0.000	0.000	0.000
190	A	1220	GLU	-1	-0.944	-0.952	19.672	13.145	13.145	0.000	0.000	0.000	0.000
191	A	1221	ARG	1	0.875	0.946	21.407	-10.795	-10.795	0.000	0.000	0.000	0.000
192	A	1222	LEU	0	0.005	-0.003	21.908	-0.093	-0.093	0.000	0.000	0.000	0.000
193	A	1223	GLN	0	-0.022	-0.030	25.789	-0.377	-0.377	0.000	0.000	0.000	0.000
194	A	1224	ILE	0	-0.034	-0.024	29.466	0.188	0.188	0.000	0.000	0.000	0.000
195	A	1225	ILE	0	0.010	0.038	32.358	-0.178	-0.178	0.000	0.000	0.000	0.000
196	A	1226	GLU	-1	-0.798	-0.908	35.470	8.254	8.254	0.000	0.000	0.000	0.000
197	A	1227	ASN	0	0.025	0.007	38.600	-0.137	-0.137	0.000	0.000	0.000	0.000
198	A	1228	SER	0	-0.004	-0.020	41.493	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	1229	PRO	0	0.069	0.023	44.385	-0.070	-0.070	0.000	0.000	0.000	0.000
200	A	1230	ARG	1	0.848	0.921	46.316	-6.139	-6.139	0.000	0.000	0.000	0.000
201	A	1231	HIS	1	0.800	0.883	46.174	-6.709	-6.709	0.000	0.000	0.000	0.000
202	A	1232	GLY	0	-0.028	-0.002	47.688	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	1233	ALA	0	0.010	0.010	43.312	0.087	0.087	0.000	0.000	0.000	0.000
204	A	1234	VAL	0	0.013	-0.006	38.773	-0.107	-0.107	0.000	0.000	0.000	0.000
205	A	1235	SER	0	-0.050	-0.047	40.730	0.054	0.054	0.000	0.000	0.000	0.000
206	A	1236	SER	0	-0.059	-0.026	38.545	0.114	0.114	0.000	0.000	0.000	0.000
207	A	1237	ILE	0	-0.001	-0.008	32.633	-0.068	-0.068	0.000	0.000	0.000	0.000
208	A	1238	CYS	0	-0.057	-0.004	34.018	0.088	0.088	0.000	0.000	0.000	0.000
209	A	1239	ILE	0	0.050	0.016	28.756	-0.073	-0.073	0.000	0.000	0.000	0.000
210	A	1240	ASP	-1	-0.747	-0.871	33.122	8.966	8.966	0.000	0.000	0.000	0.000
211	A	1241	GLU	-1	-0.837	-0.907	31.816	8.998	8.998	0.000	0.000	0.000	0.000
212	A	1242	GLU	-1	-0.840	-0.897	30.234	9.168	9.168	0.000	0.000	0.000	0.000
213	A	1243	CYS	0	-0.030	-0.003	27.704	0.373	0.373	0.000	0.000	0.000	0.000
214	A	1244	CYS	0	-0.053	-0.016	29.259	0.385	0.385	0.000	0.000	0.000	0.000
215	A	1245	VAL	0	-0.011	-0.003	31.949	-0.161	-0.161	0.000	0.000	0.000	0.000
216	A	1246	LEU	0	0.015	0.011	32.731	0.209	0.209	0.000	0.000	0.000	0.000
217	A	1247	ILE	0	-0.009	-0.015	34.979	-0.270	-0.270	0.000	0.000	0.000	0.000
218	A	1248	LEU	0	-0.016	-0.007	36.888	0.180	0.180	0.000	0.000	0.000	0.000
219	A	1249	GLY	0	0.082	0.034	39.707	-0.178	-0.178	0.000	0.000	0.000	0.000
220	A	1250	THR	0	-0.012	-0.009	42.268	0.094	0.094	0.000	0.000	0.000	0.000
221	A	1251	THR	0	0.050	0.007	44.932	-0.115	-0.115	0.000	0.000	0.000	0.000
222	A	1252	ARG	1	0.820	0.898	47.320	-6.176	-6.176	0.000	0.000	0.000	0.000
223	A	1253	GLY	0	0.077	0.045	48.598	-0.116	-0.116	0.000	0.000	0.000	0.000
224	A	1254	ILE	0	-0.077	-0.009	46.841	-0.102	-0.102	0.000	0.000	0.000	0.000
225	A	1255	ILE	0	0.031	0.021	43.140	0.167	0.167	0.000	0.000	0.000	0.000
226	A	1256	ASP	-1	-0.754	-0.828	42.485	6.705	6.705	0.000	0.000	0.000	0.000
227	A	1257	ILE	0	-0.009	-0.008	39.182	0.181	0.181	0.000	0.000	0.000	0.000
228	A	1258	TRP	0	0.015	0.000	37.177	-0.161	-0.161	0.000	0.000	0.000	0.000
229	A	1259	ASP	-1	-0.825	-0.910	35.150	8.749	8.749	0.000	0.000	0.000	0.000
230	A	1260	ILE	0	0.010	-0.006	29.596	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	1261	ARG	1	0.920	0.972	31.254	-8.832	-8.832	0.000	0.000	0.000	0.000
232	A	1262	PHE	0	-0.044	-0.044	32.257	0.061	0.061	0.000	0.000	0.000	0.000
233	A	1263	ASN	0	-0.053	-0.020	34.309	-0.281	-0.281	0.000	0.000	0.000	0.000
234	A	1264	VAL	0	0.005	0.005	36.208	-0.209	-0.209	0.000	0.000	0.000	0.000
235	A	1265	LEU	0	-0.026	0.009	39.548	0.097	0.097	0.000	0.000	0.000	0.000
236	A	1266	ILE	0	-0.014	-0.016	39.459	-0.137	-0.137	0.000	0.000	0.000	0.000
237	A	1267	ARG	1	0.800	0.889	43.062	-6.903	-6.903	0.000	0.000	0.000	0.000
238	A	1268	SER	0	0.032	-0.014	44.351	0.142	0.142	0.000	0.000	0.000	0.000
239	A	1269	TRP	0	-0.062	-0.021	44.646	-0.084	-0.084	0.000	0.000	0.000	0.000
240	A	1270	SER	0	0.009	-0.009	48.686	0.075	0.075	0.000	0.000	0.000	0.000
241	A	1271	PHE	0	0.023	0.005	48.658	-0.066	-0.066	0.000	0.000	0.000	0.000
242	A	1272	GLY	0	0.093	0.046	53.660	0.035	0.035	0.000	0.000	0.000	0.000
243	A	1273	ASP	-1	-0.863	-0.894	55.735	5.581	5.581	0.000	0.000	0.000	0.000
244	A	1274	HIS	1	0.848	0.940	52.614	-5.723	-5.723	0.000	0.000	0.000	0.000
245	A	1275	ALA	0	-0.005	0.005	51.907	0.039	0.039	0.000	0.000	0.000	0.000
246	A	1276	PRO	0	-0.029	-0.021	47.637	0.084	0.084	0.000	0.000	0.000	0.000
247	A	1277	ILE	0	-0.029	0.016	43.239	-0.025	-0.025	0.000	0.000	0.000	0.000
248	A	1278	THR	0	-0.019	0.012	43.317	0.179	0.179	0.000	0.000	0.000	0.000
249	A	1279	HIS	0	0.008	0.002	38.981	0.364	0.364	0.000	0.000	0.000	0.000
250	A	1280	VAL	0	-0.014	-0.009	38.124	-0.194	-0.194	0.000	0.000	0.000	0.000
251	A	1281	GLU	-1	-0.873	-0.944	35.966	8.731	8.731	0.000	0.000	0.000	0.000
252	A	1282	VAL	0	-0.005	-0.010	35.478	-0.238	-0.238	0.000	0.000	0.000	0.000
253	A	1283	CYS	0	-0.018	-0.002	37.423	0.018	0.018	0.000	0.000	0.000	0.000
254	A	1284	GLN	0	0.033	-0.016	34.524	-0.207	-0.207	0.000	0.000	0.000	0.000
255	A	1285	PHE	0	-0.015	0.010	37.859	-0.101	-0.101	0.000	0.000	0.000	0.000
256	A	1286	TYR	0	-0.015	-0.016	41.003	-0.156	-0.156	0.000	0.000	0.000	0.000
257	A	1287	GLY	0	0.007	0.009	39.994	-0.138	-0.138	0.000	0.000	0.000	0.000
258	A	1288	LYS	1	0.809	0.878	35.045	-8.585	-8.585	0.000	0.000	0.000	0.000
259	A	1289	ASN	0	-0.066	-0.035	37.790	0.202	0.202	0.000	0.000	0.000	0.000
260	A	1290	SER	0	-0.007	-0.029	40.463	-0.196	-0.196	0.000	0.000	0.000	0.000
261	A	1291	VAL	0	-0.050	-0.020	39.300	0.216	0.216	0.000	0.000	0.000	0.000
262	A	1292	ILE	0	0.042	0.026	40.296	-0.250	-0.250	0.000	0.000	0.000	0.000
263	A	1293	VAL	0	-0.024	-0.021	42.020	0.160	0.160	0.000	0.000	0.000	0.000
264	A	1294	VAL	0	0.034	0.031	43.555	-0.173	-0.173	0.000	0.000	0.000	0.000
265	A	1295	GLY	0	0.067	0.012	45.474	0.086	0.086	0.000	0.000	0.000	0.000
266	A	1296	GLY	0	0.009	0.011	48.172	-0.036	-0.036	0.000	0.000	0.000	0.000
267	A	1297	SER	0	-0.052	-0.050	50.632	-0.145	-0.145	0.000	0.000	0.000	0.000
268	A	1298	SER	0	-0.037	-0.059	52.665	0.028	0.028	0.000	0.000	0.000	0.000
269	A	1299	LYS	1	0.856	0.928	54.318	-5.463	-5.463	0.000	0.000	0.000	0.000
270	A	1300	THR	0	-0.042	-0.012	51.426	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	1301	PHE	0	0.021	0.019	49.086	0.006	0.006	0.000	0.000	0.000	0.000
272	A	1302	LEU	0	0.002	0.006	44.782	0.148	0.148	0.000	0.000	0.000	0.000
273	A	1303	THR	0	-0.011	0.002	47.461	-0.157	-0.157	0.000	0.000	0.000	0.000
274	A	1304	ILE	0	0.016	0.006	44.357	0.180	0.180	0.000	0.000	0.000	0.000
275	A	1305	TRP	0	-0.010	-0.007	45.286	-0.187	-0.187	0.000	0.000	0.000	0.000
276	A	1306	ASN	0	0.032	0.016	44.322	0.130	0.130	0.000	0.000	0.000	0.000
277	A	1307	PHE	0	0.043	0.007	38.098	-0.157	-0.157	0.000	0.000	0.000	0.000
278	A	1308	VAL	0	-0.018	0.004	41.790	-0.067	-0.067	0.000	0.000	0.000	0.000
279	A	1309	LYS	1	0.941	0.959	44.313	-6.424	-6.424	0.000	0.000	0.000	0.000
280	A	1310	GLY	0	0.020	0.034	46.948	-0.132	-0.132	0.000	0.000	0.000	0.000
281	A	1311	HIS	0	-0.034	-0.032	48.476	-0.133	-0.133	0.000	0.000	0.000	0.000
282	A	1312	CYS	0	-0.011	0.011	49.001	0.129	0.129	0.000	0.000	0.000	0.000
283	A	1313	GLN	0	0.040	0.034	46.197	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1314	TYR	0	0.026	0.004	47.836	-0.076	-0.076	0.000	0.000	0.000	0.000
285	A	1315	ALA	0	0.025	0.013	50.369	0.092	0.092	0.000	0.000	0.000	0.000
286	A	1316	PHE	0	-0.006	-0.002	47.161	-0.117	-0.117	0.000	0.000	0.000	0.000
287	A	1317	ILE	0	0.004	-0.003	52.122	0.060	0.060	0.000	0.000	0.000	0.000
288	A	1318	ASN	0	-0.067	-0.042	53.386	-0.089	-0.089	0.000	0.000	0.000	0.000
289	A	1319	SER	0	-0.018	-0.020	55.354	-0.074	-0.074	0.000	0.000	0.000	0.000
290	A	1320	ASP	-1	-0.757	-0.874	59.110	5.176	5.176	0.000	0.000	0.000	0.000
291	A	1321	GLU	-1	-0.915	-0.938	61.801	4.821	4.821	0.000	0.000	0.000	0.000
292	A	1322	GLN	0	-0.044	-0.029	60.471	0.096	0.096	0.000	0.000	0.000	0.000
293	A	1323	PRO	0	-0.029	-0.019	57.649	-0.070	-0.070	0.000	0.000	0.000	0.000
294	A	1324	SER	0	-0.008	-0.022	60.883	0.001	0.001	0.000	0.000	0.000	0.000
295	A	1325	MET	0	0.004	0.002	59.494	0.130	0.130	0.000	0.000	0.000	0.000
296	A	1326	GLU	-1	-0.799	-0.911	58.609	5.112	5.112	0.000	0.000	0.000	0.000
297	A	1327	HIS	0	-0.051	0.020	56.294	0.148	0.148	0.000	0.000	0.000	0.000
298	A	1328	PHE	0	0.043	-0.009	53.179	0.103	0.103	0.000	0.000	0.000	0.000
299	A	1329	LEU	0	0.012	0.022	54.061	0.078	0.078	0.000	0.000	0.000	0.000
300	A	1330	PRO	0	-0.017	0.001	51.476	0.021	0.021	0.000	0.000	0.000	0.000
301	A	1331	ILE	0	0.014	0.005	53.262	-0.094	-0.094	0.000	0.000	0.000	0.000
302	A	1332	GLU	-1	-0.850	-0.936	51.664	6.018	6.018	0.000	0.000	0.000	0.000
303	A	1333	LYS	1	0.810	0.894	52.962	-5.750	-5.750	0.000	0.000	0.000	0.000
304	A	1334	GLY	0	0.066	0.028	55.559	-0.042	-0.042	0.000	0.000	0.000	0.000
305	A	1335	LEU	0	-0.027	-0.012	49.742	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	1336	GLU	-1	-0.789	-0.879	49.599	6.301	6.301	0.000	0.000	0.000	0.000
307	A	1337	GLU	-1	-0.898	-0.951	53.089	5.531	5.531	0.000	0.000	0.000	0.000
308	A	1338	LEU	0	-0.047	0.007	52.631	-0.074	-0.074	0.000	0.000	0.000	0.000
309	A	1339	ASN	0	0.011	-0.004	54.402	0.059	0.059	0.000	0.000	0.000	0.000
310	A	1340	PHE	0	0.038	0.008	49.754	0.072	0.072	0.000	0.000	0.000	0.000
311	A	1341	CYS	0	-0.022	0.006	53.028	-0.134	-0.134	0.000	0.000	0.000	0.000
312	A	1342	GLY	0	0.035	0.029	51.682	-0.095	-0.095	0.000	0.000	0.000	0.000
313	A	1343	ILE	0	0.009	-0.002	47.751	-0.025	-0.025	0.000	0.000	0.000	0.000
314	A	1344	ARG	1	0.873	0.916	51.680	-5.602	-5.602	0.000	0.000	0.000	0.000
315	A	1345	SER	0	0.004	-0.009	53.295	-0.120	-0.120	0.000	0.000	0.000	0.000
316	A	1346	LEU	0	0.069	0.039	51.231	0.105	0.105	0.000	0.000	0.000	0.000
317	A	1347	ASN	0	0.027	0.012	50.169	0.109	0.109	0.000	0.000	0.000	0.000
318	A	1348	ALA	0	-0.025	-0.009	49.223	0.078	0.078	0.000	0.000	0.000	0.000
319	A	1349	LEU	0	-0.034	-0.022	46.165	0.130	0.130	0.000	0.000	0.000	0.000
320	A	1350	SER	0	-0.007	-0.008	45.035	0.092	0.092	0.000	0.000	0.000	0.000
321	A	1351	THR	0	0.010	0.017	39.806	0.121	0.121	0.000	0.000	0.000	0.000
322	A	1352	ILE	0	-0.027	-0.030	39.225	-0.191	-0.191	0.000	0.000	0.000	0.000
323	A	1353	SER	0	0.054	0.025	37.219	0.295	0.295	0.000	0.000	0.000	0.000
324	A	1354	VAL	0	-0.047	-0.006	37.111	-0.208	-0.208	0.000	0.000	0.000	0.000
325	A	1355	SER	0	-0.017	-0.016	36.523	0.337	0.337	0.000	0.000	0.000	0.000
326	A	1356	ASN	0	0.014	-0.006	36.766	-0.171	-0.171	0.000	0.000	0.000	0.000
327	A	1357	ASP	-1	-0.818	-0.907	38.355	7.281	7.281	0.000	0.000	0.000	0.000
328	A	1358	LYS	1	0.769	0.885	41.174	-7.390	-7.390	0.000	0.000	0.000	0.000
329	A	1359	ILE	0	0.015	0.007	41.046	0.187	0.187	0.000	0.000	0.000	0.000
330	A	1360	LEU	0	-0.005	0.010	40.505	-0.219	-0.219	0.000	0.000	0.000	0.000
331	A	1361	LEU	0	-0.002	-0.009	42.384	0.122	0.122	0.000	0.000	0.000	0.000
332	A	1362	THR	0	0.041	0.029	43.949	-0.112	-0.112	0.000	0.000	0.000	0.000
333	A	1363	ASP	-1	-0.785	-0.872	46.203	6.005	6.005	0.000	0.000	0.000	0.000
334	A	1364	GLU	-1	-0.734	-0.874	46.968	6.600	6.600	0.000	0.000	0.000	0.000
335	A	1365	ALA	0	-0.081	-0.023	50.530	-0.097	-0.097	0.000	0.000	0.000	0.000
336	A	1366	THR	0	-0.099	-0.066	53.298	-0.114	-0.114	0.000	0.000	0.000	0.000
337	A	1367	SER	0	-0.024	0.000	51.228	-0.078	-0.078	0.000	0.000	0.000	0.000
338	A	1368	SER	0	-0.035	-0.025	50.468	0.044	0.044	0.000	0.000	0.000	0.000
339	A	1369	ILE	0	0.002	0.002	43.783	0.114	0.114	0.000	0.000	0.000	0.000
340	A	1370	VAL	0	-0.002	0.002	47.624	-0.077	-0.077	0.000	0.000	0.000	0.000
341	A	1371	MET	0	-0.037	-0.003	44.449	0.241	0.241	0.000	0.000	0.000	0.000
342	A	1372	PHE	0	0.029	-0.005	46.202	-0.176	-0.176	0.000	0.000	0.000	0.000
343	A	1373	SER	0	-0.020	-0.034	45.812	0.249	0.249	0.000	0.000	0.000	0.000
344	A	1374	LEU	0	-0.022	-0.008	42.683	-0.143	-0.143	0.000	0.000	0.000	0.000
345	A	1375	ASN	0	0.010	-0.003	45.863	0.004	0.004	0.000	0.000	0.000	0.000
346	A	1376	GLU	-1	-0.882	-0.908	47.599	5.776	5.776	0.000	0.000	0.000	0.000
347	A	1377	LEU	0	0.041	0.024	49.386	-0.011	-0.011	0.000	0.000	0.000	0.000
348	A	1378	SER	0	-0.035	-0.032	52.027	-0.018	-0.018	0.000	0.000	0.000	0.000
349	A	1379	SER	0	-0.035	-0.013	51.078	-0.053	-0.053	0.000	0.000	0.000	0.000
350	A	1380	SER	0	-0.041	-0.021	50.210	0.197	0.197	0.000	0.000	0.000	0.000
351	A	1381	LYS	1	0.930	0.979	48.523	-6.629	-6.629	0.000	0.000	0.000	0.000
352	A	1382	ALA	0	0.034	0.015	50.053	0.163	0.163	0.000	0.000	0.000	0.000
353	A	1383	VAL	0	-0.071	-0.027	45.562	-0.058	-0.058	0.000	0.000	0.000	0.000
354	A	1384	ILE	0	0.017	0.019	44.828	0.011	0.011	0.000	0.000	0.000	0.000
355	A	1385	SER	0	0.004	-0.028	49.362	-0.036	-0.036	0.000	0.000	0.000	0.000
356	A	1386	PRO	0	0.029	0.021	52.918	-0.020	-0.020	0.000	0.000	0.000	0.000
357	A	1387	SER	0	-0.007	0.005	55.116	-0.098	-0.098	0.000	0.000	0.000	0.000
358	A	1388	ARG	1	0.858	0.937	57.349	-5.385	-5.385	0.000	0.000	0.000	0.000
359	A	1389	PHE	0	0.025	-0.017	57.577	0.004	0.004	0.000	0.000	0.000	0.000
360	A	1390	SER	-1	-0.684	-0.789	56.935	5.575	5.575	0.000	0.000	0.000	0.000
361	A	1391	ASP	-1	-0.838	-0.898	54.702	5.790	5.790	0.000	0.000	0.000	0.000
362	A	1392	VAL	0	0.022	0.011	56.627	0.042	0.042	0.000	0.000	0.000	0.000
363	A	1393	PHE	0	0.013	-0.004	52.822	-0.032	-0.032	0.000	0.000	0.000	0.000
364	A	1394	ILE	0	0.015	0.002	56.539	0.002	0.002	0.000	0.000	0.000	0.000
365	A	1395	PRO	0	-0.013	-0.003	55.181	0.005	0.005	0.000	0.000	0.000	0.000
366	A	1396	THR	0	0.004	-0.002	57.088	-0.125	-0.125	0.000	0.000	0.000	0.000
367	A	1397	GLN	0	-0.029	-0.016	57.638	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	1398	VAL	0	0.000	0.001	58.675	-0.097	-0.097	0.000	0.000	0.000	0.000
369	A	1399	THR	0	0.000	-0.015	57.846	-0.057	-0.057	0.000	0.000	0.000	0.000
370	A	1400	ALA	0	0.016	0.002	58.174	0.067	0.067	0.000	0.000	0.000	0.000
371	A	1401	ASN	0	-0.047	-0.017	53.020	0.147	0.147	0.000	0.000	0.000	0.000
372	A	1402	LEU	0	-0.010	0.020	53.602	0.103	0.103	0.000	0.000	0.000	0.000
373	A	1403	THR	0	-0.025	-0.010	53.819	-0.141	-0.141	0.000	0.000	0.000	0.000
374	A	1404	MET	0	-0.016	0.008	53.919	0.114	0.114	0.000	0.000	0.000	0.000
375	A	1405	LEU	0	-0.014	-0.004	51.766	-0.030	-0.030	0.000	0.000	0.000	0.000
376	A	1406	LEU	0	0.010	0.014	55.395	0.056	0.056	0.000	0.000	0.000	0.000
377	A	1407	ARG	1	0.856	0.922	53.800	-5.831	-5.831	0.000	0.000	0.000	0.000
378	A	1408	LYS	1	0.831	0.916	57.836	-5.073	-5.073	0.000	0.000	0.000	0.000
379	A	1409	MET	0	-0.042	-0.022	58.054	0.072	0.072	0.000	0.000	0.000	0.000
380	A	1410	LYS	1	0.726	0.829	60.240	-5.457	-5.457	0.000	0.000	0.000	0.000
381	A	1424	HIS	0	-0.056	-0.043	48.026	-0.057	-0.057	0.000	0.000	0.000	0.000
382	A	1425	ASP	-1	-0.880	-0.935	46.660	6.465	6.465	0.000	0.000	0.000	0.000
383	A	1426	ILE	0	-0.054	-0.023	45.133	0.049	0.049	0.000	0.000	0.000	0.000
384	A	1427	ILE	0	0.013	-0.009	41.788	0.176	0.176	0.000	0.000	0.000	0.000
385	A	1428	ASN	0	-0.041	-0.025	39.422	-0.162	-0.162	0.000	0.000	0.000	0.000
386	A	1429	SER	0	-0.058	-0.017	36.013	0.180	0.180	0.000	0.000	0.000	0.000
387	A	1430	ILE	0	0.037	0.025	38.264	-0.082	-0.082	0.000	0.000	0.000	0.000
388	A	1431	SER	0	-0.018	-0.014	33.879	0.356	0.356	0.000	0.000	0.000	0.000
389	A	1432	THR	0	-0.031	-0.027	34.985	-0.202	-0.202	0.000	0.000	0.000	0.000
390	A	1433	CYS	0	-0.018	0.001	32.214	0.307	0.307	0.000	0.000	0.000	0.000
391	A	1434	GLU	-1	-0.749	-0.855	33.035	8.508	8.508	0.000	0.000	0.000	0.000
392	A	1435	VAL	0	0.014	0.007	32.636	0.366	0.366	0.000	0.000	0.000	0.000
393	A	1436	ASP	-1	-0.817	-0.892	33.103	9.338	9.338	0.000	0.000	0.000	0.000
394	A	1437	GLU	-1	-0.825	-0.888	35.039	7.934	7.934	0.000	0.000	0.000	0.000
395	A	1438	THR	0	-0.041	-0.029	36.615	-0.041	-0.041	0.000	0.000	0.000	0.000
396	A	1439	PRO	0	-0.022	0.001	37.825	0.144	0.144	0.000	0.000	0.000	0.000
397	A	1440	LEU	0	-0.024	-0.021	35.080	-0.240	-0.240	0.000	0.000	0.000	0.000
398	A	1441	LEU	0	-0.020	-0.011	37.793	0.147	0.147	0.000	0.000	0.000	0.000
399	A	1442	VAL	0	0.011	0.003	35.162	-0.085	-0.085	0.000	0.000	0.000	0.000
400	A	1443	ALA	0	0.014	0.000	38.308	-0.019	-0.019	0.000	0.000	0.000	0.000
401	A	1444	CYS	0	-0.010	0.009	36.867	0.106	0.106	0.000	0.000	0.000	0.000
402	A	1445	ASP	-1	-0.752	-0.856	39.452	7.280	7.280	0.000	0.000	0.000	0.000
403	A	1446	ASN	0	-0.081	-0.065	41.089	0.126	0.126	0.000	0.000	0.000	0.000
404	A	1447	SER	0	-0.069	-0.054	43.214	-0.048	-0.048	0.000	0.000	0.000	0.000
405	A	1448	GLY	0	0.026	0.011	39.811	0.012	0.012	0.000	0.000	0.000	0.000
406	A	1449	LEU	0	-0.038	-0.007	39.976	0.173	0.173	0.000	0.000	0.000	0.000
407	A	1450	ILE	0	0.004	-0.014	35.687	0.102	0.102	0.000	0.000	0.000	0.000
408	A	1451	GLY	0	0.015	0.018	39.996	-0.124	-0.124	0.000	0.000	0.000	0.000
409	A	1452	ILE	0	0.010	-0.008	36.773	0.161	0.161	0.000	0.000	0.000	0.000
410	A	1453	PHE	0	0.028	0.006	40.714	-0.216	-0.216	0.000	0.000	0.000	0.000
411	A	1454	GLN	0	0.014	0.000	39.350	-0.082	-0.082	0.000	0.000	0.000	0.000

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