FMO DATABASE

FMODB ID: 85GVY

Calculation Name: 1EWR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EWR

Chain ID: B

ChEMBL ID:

UniProt ID: Q56215

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	540
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10664961.404654
FMO2-HF: Nuclear repulsion	10459055.541039
FMO2-HF: Total energy	-205905.863615
FMO2-MP2: Total energy	-206519.20951

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(B:1117:THR)

Summations of interaction energy for fragment #1(B:1117:THR)

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.
-22.477	-23.846	34.825	-11.088	-22.359	-0.075

Interaction energy analysis for fragmet #1(B:1117:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.004

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	B	1119	GLY	0	0.032	0.021	1.815	1.881	-2.128	9.800	-2.208	-3.582	0.024
4	B	1120	THR	0	-0.033	-0.051	2.236	-1.480	-3.482	7.105	0.361	-5.463	-0.031
5	B	1121	LEU	0	-0.002	0.014	3.195	0.461	1.263	0.037	-0.152	-0.687	0.000
6	B	1122	LEU	0	0.039	0.020	5.000	0.165	0.237	-0.001	-0.005	-0.065	0.000
7	B	1123	GLN	0	-0.008	-0.009	6.532	-0.159	-0.159	0.000	0.000	0.000	0.000
8	B	1124	GLU	-1	-0.811	-0.926	9.971	-0.200	-0.200	0.000	0.000	0.000	0.000
9	B	1125	SER	0	-0.056	-0.016	11.997	-0.002	-0.002	0.000	0.000	0.000	0.000
10	B	1126	LEU	0	-0.079	-0.045	7.912	0.127	0.127	0.000	0.000	0.000	0.000
11	B	1127	LEU	0	0.010	0.014	8.464	-0.145	-0.145	0.000	0.000	0.000	0.000
12	B	1128	PRO	0	-0.003	0.024	11.969	0.073	0.073	0.000	0.000	0.000	0.000
13	B	1129	ARG	1	0.849	0.894	14.707	0.130	0.130	0.000	0.000	0.000	0.000
14	B	1130	GLU	-1	-0.719	-0.831	14.891	-0.242	-0.242	0.000	0.000	0.000	0.000
15	B	1131	ALA	0	0.024	0.005	12.635	-0.014	-0.014	0.000	0.000	0.000	0.000
16	B	1132	ASN	0	-0.022	-0.011	6.332	-0.019	-0.019	0.000	0.000	0.000	0.000
17	B	1133	TYR	0	-0.017	-0.043	7.673	0.094	0.094	0.000	0.000	0.000	0.000
18	B	1134	LEU	0	-0.034	0.000	2.258	-0.124	-1.013	2.644	-0.362	-1.393	0.000
19	B	1135	ALA	0	-0.003	-0.028	5.312	0.336	0.352	-0.001	0.000	-0.014	0.000
20	B	1136	ALA	0	0.004	0.035	7.417	-0.206	-0.206	0.000	0.000	0.000	0.000
21	B	1137	ILE	0	0.000	-0.022	9.662	0.115	0.115	0.000	0.000	0.000	0.000
22	B	1138	ALA	0	-0.012	0.004	13.120	0.028	0.028	0.000	0.000	0.000	0.000
23	B	1139	THR	0	0.002	-0.018	15.740	0.019	0.019	0.000	0.000	0.000	0.000
24	B	1140	GLY	0	0.038	-0.002	19.480	0.010	0.010	0.000	0.000	0.000	0.000
25	B	1141	ASP	-1	-0.925	-0.959	22.664	-0.168	-0.168	0.000	0.000	0.000	0.000
26	B	1142	GLY	0	-0.017	-0.012	23.372	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	1143	TRP	0	-0.053	-0.052	18.247	-0.009	-0.009	0.000	0.000	0.000	0.000
28	B	1144	GLY	0	0.023	0.013	16.623	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	1145	LEU	0	-0.050	-0.020	12.591	-0.047	-0.047	0.000	0.000	0.000	0.000
30	B	1146	ALA	0	-0.033	0.015	11.361	0.058	0.058	0.000	0.000	0.000	0.000
31	B	1147	PHE	0	-0.002	-0.007	9.961	-0.142	-0.142	0.000	0.000	0.000	0.000
32	B	1148	LEU	0	0.022	0.008	6.668	0.116	0.116	0.000	0.000	0.000	0.000
33	B	1149	ASP	-1	-0.740	-0.842	7.137	-1.171	-1.171	0.000	0.000	0.000	0.000
34	B	1150	VAL	0	-0.020	0.006	5.818	0.203	0.203	0.000	0.000	0.000	0.000
35	B	1151	SER	0	-0.030	-0.009	8.357	0.233	0.233	0.000	0.000	0.000	0.000
36	B	1152	THR	0	-0.050	-0.052	10.707	0.108	0.108	0.000	0.000	0.000	0.000
37	B	1153	GLY	0	0.060	0.029	11.363	0.080	0.080	0.000	0.000	0.000	0.000
38	B	1154	GLU	-1	-0.807	-0.865	12.061	-0.424	-0.424	0.000	0.000	0.000	0.000
39	B	1155	PHE	0	0.013	-0.019	11.575	-0.099	-0.099	0.000	0.000	0.000	0.000
40	B	1156	LYS	1	0.813	0.896	13.240	0.578	0.578	0.000	0.000	0.000	0.000
41	B	1157	GLY	0	0.065	0.020	13.692	-0.083	-0.083	0.000	0.000	0.000	0.000
42	B	1158	THR	0	-0.072	-0.050	15.688	0.051	0.051	0.000	0.000	0.000	0.000
43	B	1159	VAL	0	0.018	0.031	17.878	-0.027	-0.027	0.000	0.000	0.000	0.000
44	B	1160	LEU	0	-0.047	-0.014	18.790	0.028	0.028	0.000	0.000	0.000	0.000
45	B	1161	LYS	1	1.010	0.998	22.050	0.217	0.217	0.000	0.000	0.000	0.000
46	B	1162	SER	0	0.033	0.010	24.720	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	1163	LYS	1	0.857	0.921	20.754	0.233	0.233	0.000	0.000	0.000	0.000
48	B	1164	SER	0	-0.002	-0.012	21.449	-0.022	-0.022	0.000	0.000	0.000	0.000
49	B	1165	ALA	0	0.087	0.038	22.319	-0.013	-0.013	0.000	0.000	0.000	0.000
50	B	1166	LEU	0	-0.011	0.005	16.036	-0.015	-0.015	0.000	0.000	0.000	0.000
51	B	1167	TYR	0	-0.035	-0.052	17.238	-0.044	-0.044	0.000	0.000	0.000	0.000
52	B	1168	ASP	-1	-0.819	-0.896	17.824	-0.298	-0.298	0.000	0.000	0.000	0.000
53	B	1169	GLU	-1	-0.703	-0.839	17.711	-0.370	-0.370	0.000	0.000	0.000	0.000
54	B	1170	LEU	0	-0.110	-0.055	11.762	-0.047	-0.047	0.000	0.000	0.000	0.000
55	B	1171	PHE	0	0.015	0.004	14.145	-0.059	-0.059	0.000	0.000	0.000	0.000
56	B	1172	ARG	1	0.815	0.916	16.629	0.288	0.288	0.000	0.000	0.000	0.000
57	B	1173	HIS	0	-0.039	-0.012	13.135	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	1174	ARG	1	0.856	0.947	11.290	0.515	0.515	0.000	0.000	0.000	0.000
59	B	1175	PRO	0	0.017	0.028	7.858	-0.024	-0.024	0.000	0.000	0.000	0.000
60	B	1176	ALA	0	0.018	-0.001	5.520	0.095	0.095	0.000	0.000	0.000	0.000
61	B	1177	GLU	-1	-0.798	-0.897	2.023	-23.765	-21.754	9.947	-5.587	-6.371	-0.079
62	B	1178	VAL	0	0.001	-0.008	4.677	0.168	0.230	-0.001	-0.005	-0.055	0.000
63	B	1179	LEU	0	0.001	0.004	3.980	-0.178	-0.054	-0.001	-0.013	-0.110	0.000
64	B	1180	LEU	0	-0.026	-0.008	7.914	0.187	0.187	0.000	0.000	0.000	0.000
65	B	1181	ALA	0	0.026	0.013	11.668	0.036	0.036	0.000	0.000	0.000	0.000
66	B	1182	PRO	0	0.040	0.004	14.243	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	1183	GLU	-1	-0.654	-0.783	16.565	-0.256	-0.256	0.000	0.000	0.000	0.000
68	B	1184	LEU	0	-0.076	-0.047	15.016	0.019	0.019	0.000	0.000	0.000	0.000
69	B	1185	LEU	0	-0.019	-0.004	12.085	0.000	0.000	0.000	0.000	0.000	0.000
70	B	1186	GLU	-1	-0.911	-0.946	16.262	-0.105	-0.105	0.000	0.000	0.000	0.000
71	B	1187	ASN	0	0.008	0.022	19.727	0.029	0.029	0.000	0.000	0.000	0.000
72	B	1188	GLY	0	0.054	0.015	20.261	-0.023	-0.023	0.000	0.000	0.000	0.000
73	B	1189	ALA	0	-0.042	-0.022	21.312	-0.005	-0.005	0.000	0.000	0.000	0.000
74	B	1190	PHE	0	-0.021	-0.019	15.886	0.001	0.001	0.000	0.000	0.000	0.000
75	B	1191	LEU	0	-0.003	0.000	14.396	-0.034	-0.034	0.000	0.000	0.000	0.000
76	B	1192	ASP	-1	-0.827	-0.919	17.348	-0.209	-0.209	0.000	0.000	0.000	0.000
77	B	1193	GLU	-1	-0.811	-0.858	19.762	-0.255	-0.255	0.000	0.000	0.000	0.000
78	B	1194	PHE	0	0.031	0.006	11.632	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	1195	ARG	1	0.880	0.918	13.917	0.234	0.234	0.000	0.000	0.000	0.000
80	B	1196	LYS	1	0.838	0.931	16.374	0.198	0.198	0.000	0.000	0.000	0.000
81	B	1197	ARG	1	0.876	0.929	18.054	0.323	0.323	0.000	0.000	0.000	0.000
82	B	1198	PHE	0	-0.026	0.002	15.422	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	1199	PRO	0	0.053	0.051	11.392	-0.017	-0.017	0.000	0.000	0.000	0.000
84	B	1200	VAL	0	-0.017	-0.025	8.016	0.074	0.074	0.000	0.000	0.000	0.000
85	B	1201	MET	0	-0.004	0.015	5.452	0.319	0.319	0.000	0.000	0.000	0.000
86	B	1202	LEU	0	-0.005	-0.021	7.250	-0.109	-0.109	0.000	0.000	0.000	0.000
87	B	1203	SER	0	-0.053	-0.020	3.103	1.173	1.590	0.003	-0.179	-0.241	0.000
88	B	1204	GLU	-1	-0.949	-0.971	6.074	-0.062	-0.062	0.000	0.000	0.000	0.000
89	B	1205	ALA	0	-0.027	-0.027	7.641	0.290	0.290	0.000	0.000	0.000	0.000
90	B	1206	PRO	0	-0.002	0.010	9.785	-0.077	-0.077	0.000	0.000	0.000	0.000
91	B	1207	PHE	0	0.005	-0.001	10.363	-0.022	-0.022	0.000	0.000	0.000	0.000
92	B	1208	GLU	-1	-0.902	-0.961	14.092	-0.104	-0.104	0.000	0.000	0.000	0.000
93	B	1209	PRO	0	-0.074	-0.042	16.694	-0.019	-0.019	0.000	0.000	0.000	0.000
94	B	1210	GLU	-1	-0.809	-0.897	16.276	-0.252	-0.252	0.000	0.000	0.000	0.000
95	B	1211	GLY	0	0.062	0.044	18.391	-0.021	-0.021	0.000	0.000	0.000	0.000
96	B	1212	GLU	-1	-0.956	-0.987	20.632	-0.145	-0.145	0.000	0.000	0.000	0.000
97	B	1213	GLY	0	0.059	0.017	22.243	-0.018	-0.018	0.000	0.000	0.000	0.000
98	B	1214	PRO	0	0.012	-0.005	22.019	0.007	0.007	0.000	0.000	0.000	0.000
99	B	1215	LEU	0	0.077	0.043	20.932	-0.024	-0.024	0.000	0.000	0.000	0.000
100	B	1216	ALA	0	-0.005	-0.002	18.919	-0.015	-0.015	0.000	0.000	0.000	0.000
101	B	1217	LEU	0	-0.018	0.002	17.149	-0.044	-0.044	0.000	0.000	0.000	0.000
102	B	1218	ARG	1	0.860	0.946	16.005	0.140	0.140	0.000	0.000	0.000	0.000
103	B	1219	ARG	1	0.787	0.871	15.969	0.243	0.243	0.000	0.000	0.000	0.000
104	B	1220	ALA	0	0.046	0.012	12.414	-0.014	-0.014	0.000	0.000	0.000	0.000
105	B	1221	ARG	1	0.763	0.874	11.328	0.223	0.223	0.000	0.000	0.000	0.000
106	B	1222	GLY	0	0.044	0.012	11.827	-0.054	-0.054	0.000	0.000	0.000	0.000
107	B	1223	ALA	0	0.020	0.010	9.997	0.014	0.014	0.000	0.000	0.000	0.000
108	B	1224	LEU	0	-0.045	-0.008	7.028	-0.045	-0.045	0.000	0.000	0.000	0.000
109	B	1225	LEU	0	-0.004	0.020	7.851	0.001	0.001	0.000	0.000	0.000	0.000
110	B	1226	ALA	0	0.039	0.014	9.619	0.022	0.022	0.000	0.000	0.000	0.000
111	B	1227	TYR	0	-0.017	-0.031	2.039	2.289	2.682	5.206	-2.245	-3.353	0.011
112	B	1228	ALA	0	0.010	0.010	5.125	0.364	0.364	0.000	0.000	0.000	0.000
113	B	1229	GLN	0	-0.024	-0.023	6.177	0.058	0.058	0.000	0.000	0.000	0.000
114	B	1230	ARG	1	0.881	0.971	6.395	-0.992	-0.992	0.000	0.000	0.000	0.000
115	B	1231	THR	0	-0.077	-0.058	3.205	-2.307	-0.693	0.088	-0.691	-1.009	0.000
116	B	1232	GLN	0	0.055	0.032	5.089	-0.592	-0.572	-0.001	-0.002	-0.016	0.000
117	B	1233	GLY	0	-0.065	-0.018	7.872	0.069	0.069	0.000	0.000	0.000	0.000
118	B	1234	GLY	0	0.035	0.007	10.562	0.022	0.022	0.000	0.000	0.000	0.000
119	B	1235	ALA	0	-0.017	0.003	11.598	-0.041	-0.041	0.000	0.000	0.000	0.000
120	B	1236	LEU	0	0.009	0.004	8.500	-0.035	-0.035	0.000	0.000	0.000	0.000
121	B	1237	SER	0	-0.023	-0.023	12.438	0.055	0.055	0.000	0.000	0.000	0.000
122	B	1238	LEU	0	-0.034	-0.024	10.952	-0.066	-0.066	0.000	0.000	0.000	0.000
123	B	1239	GLN	0	-0.005	0.007	14.880	0.064	0.064	0.000	0.000	0.000	0.000
124	B	1240	PRO	0	-0.015	-0.029	16.948	-0.019	-0.019	0.000	0.000	0.000	0.000
125	B	1241	PHE	0	0.024	0.020	14.893	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	1242	ARG	1	0.943	0.991	17.826	0.361	0.361	0.000	0.000	0.000	0.000
127	B	1243	PHE	0	0.016	-0.004	18.633	-0.031	-0.031	0.000	0.000	0.000	0.000
128	B	1244	TYR	0	-0.083	-0.078	16.996	0.013	0.013	0.000	0.000	0.000	0.000
129	B	1245	ASP	-1	-0.793	-0.911	21.805	-0.223	-0.223	0.000	0.000	0.000	0.000
130	B	1246	PRO	0	-0.053	-0.010	21.527	0.011	0.011	0.000	0.000	0.000	0.000
131	B	1247	GLY	0	-0.041	-0.036	24.243	0.008	0.008	0.000	0.000	0.000	0.000
132	B	1248	ALA	0	-0.042	-0.006	27.255	0.014	0.014	0.000	0.000	0.000	0.000
133	B	1249	PHE	0	-0.026	-0.024	24.011	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	1250	MET	0	-0.023	0.008	28.062	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	1251	ARG	1	0.892	0.961	27.445	0.162	0.162	0.000	0.000	0.000	0.000
136	B	1252	LEU	0	0.013	-0.043	24.887	0.009	0.009	0.000	0.000	0.000	0.000
137	B	1253	PRO	0	0.020	0.031	24.221	-0.019	-0.019	0.000	0.000	0.000	0.000
138	B	1254	GLU	-1	-0.772	-0.882	20.673	-0.292	-0.292	0.000	0.000	0.000	0.000
139	B	1255	ALA	0	0.026	0.008	22.916	0.007	0.007	0.000	0.000	0.000	0.000
140	B	1256	THR	0	0.018	0.014	25.953	0.011	0.011	0.000	0.000	0.000	0.000
141	B	1257	LEU	0	0.033	0.020	21.224	0.010	0.010	0.000	0.000	0.000	0.000
142	B	1258	ARG	1	0.768	0.879	19.197	0.266	0.266	0.000	0.000	0.000	0.000
143	B	1259	ALA	0	-0.002	0.008	25.094	0.013	0.013	0.000	0.000	0.000	0.000
144	B	1260	LEU	0	-0.050	-0.051	28.426	0.013	0.013	0.000	0.000	0.000	0.000
145	B	1261	GLU	-1	-0.812	-0.864	26.412	-0.105	-0.105	0.000	0.000	0.000	0.000
146	B	1262	VAL	0	0.015	0.003	24.086	0.006	0.006	0.000	0.000	0.000	0.000
147	B	1263	PHE	0	-0.002	-0.014	20.303	0.001	0.001	0.000	0.000	0.000	0.000
148	B	1264	GLU	-1	-0.868	-0.928	18.635	-0.268	-0.268	0.000	0.000	0.000	0.000
149	B	1265	PRO	0	-0.025	-0.003	22.588	0.003	0.003	0.000	0.000	0.000	0.000
150	B	1266	LEU	0	-0.027	-0.022	25.496	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	1267	ARG	1	0.941	0.959	27.386	0.077	0.077	0.000	0.000	0.000	0.000
152	B	1268	GLY	0	-0.019	0.000	28.676	0.004	0.004	0.000	0.000	0.000	0.000
153	B	1269	GLN	0	-0.033	-0.019	27.331	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	1270	ASP	-1	-0.782	-0.852	26.697	-0.094	-0.094	0.000	0.000	0.000	0.000
155	B	1271	THR	0	-0.009	-0.003	24.115	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	1272	LEU	0	-0.006	0.003	27.317	0.006	0.006	0.000	0.000	0.000	0.000
157	B	1273	PHE	0	0.005	-0.009	20.954	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	1274	SER	0	0.014	-0.009	25.561	0.003	0.003	0.000	0.000	0.000	0.000
159	B	1275	VAL	0	-0.004	-0.005	26.682	0.007	0.007	0.000	0.000	0.000	0.000
160	B	1276	LEU	0	-0.008	-0.009	27.667	0.006	0.006	0.000	0.000	0.000	0.000
161	B	1277	ASP	-1	-0.885	-0.897	24.197	-0.145	-0.145	0.000	0.000	0.000	0.000
162	B	1278	GLU	-1	-0.735	-0.830	26.755	-0.067	-0.067	0.000	0.000	0.000	0.000
163	B	1279	THR	0	-0.083	-0.055	23.760	0.002	0.002	0.000	0.000	0.000	0.000
164	B	1280	ARG	1	0.892	0.927	26.210	0.078	0.078	0.000	0.000	0.000	0.000
165	B	1281	THR	0	-0.042	-0.018	23.698	0.002	0.002	0.000	0.000	0.000	0.000
166	B	1282	ALA	0	0.003	0.002	18.170	-0.010	-0.010	0.000	0.000	0.000	0.000
167	B	1283	PRO	0	0.036	0.010	19.427	-0.019	-0.019	0.000	0.000	0.000	0.000
168	B	1284	GLY	0	0.069	0.037	20.432	-0.015	-0.015	0.000	0.000	0.000	0.000
169	B	1285	ARG	1	0.732	0.836	19.418	0.166	0.166	0.000	0.000	0.000	0.000
170	B	1286	ARG	1	0.723	0.820	14.949	0.294	0.294	0.000	0.000	0.000	0.000
171	B	1287	LEU	0	-0.059	-0.015	18.772	-0.021	-0.021	0.000	0.000	0.000	0.000
172	B	1288	LEU	0	-0.006	-0.011	21.608	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	1289	GLN	0	0.014	-0.006	16.906	-0.032	-0.032	0.000	0.000	0.000	0.000
174	B	1290	SER	0	-0.050	-0.017	19.622	-0.015	-0.015	0.000	0.000	0.000	0.000
175	B	1291	TRP	0	0.052	0.002	20.664	0.007	0.007	0.000	0.000	0.000	0.000
176	B	1292	LEU	0	-0.013	0.002	23.098	0.006	0.006	0.000	0.000	0.000	0.000
177	B	1293	ARG	1	0.831	0.920	15.818	0.418	0.418	0.000	0.000	0.000	0.000
178	B	1294	HIS	0	-0.162	-0.066	19.870	-0.034	-0.034	0.000	0.000	0.000	0.000
179	B	1295	PRO	0	0.059	0.039	23.887	0.011	0.011	0.000	0.000	0.000	0.000
180	B	1296	LEU	0	-0.020	-0.022	27.661	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	1297	LEU	0	-0.010	0.005	30.260	0.002	0.002	0.000	0.000	0.000	0.000
182	B	1298	ASP	-1	-0.891	-0.938	33.128	-0.118	-0.118	0.000	0.000	0.000	0.000
183	B	1299	ARG	1	0.871	0.912	35.064	0.082	0.082	0.000	0.000	0.000	0.000
184	B	1300	GLY	0	-0.007	0.000	37.490	0.001	0.001	0.000	0.000	0.000	0.000
185	B	1301	PRO	0	0.013	-0.006	32.179	0.002	0.002	0.000	0.000	0.000	0.000
186	B	1302	LEU	0	0.053	0.033	32.571	0.000	0.000	0.000	0.000	0.000	0.000
187	B	1303	GLU	-1	-0.820	-0.889	34.662	-0.085	-0.085	0.000	0.000	0.000	0.000
188	B	1304	ALA	0	0.056	0.037	35.008	0.002	0.002	0.000	0.000	0.000	0.000
189	B	1305	ARG	1	0.872	0.935	26.910	0.166	0.166	0.000	0.000	0.000	0.000
190	B	1306	LEU	0	-0.024	-0.016	34.197	0.003	0.003	0.000	0.000	0.000	0.000
191	B	1307	ASP	-1	-0.836	-0.903	36.948	-0.077	-0.077	0.000	0.000	0.000	0.000
192	B	1308	ARG	1	0.927	0.965	33.280	0.102	0.102	0.000	0.000	0.000	0.000
193	B	1309	VAL	0	-0.060	-0.016	33.581	0.004	0.004	0.000	0.000	0.000	0.000
194	B	1310	GLU	-1	-0.806	-0.890	36.189	-0.066	-0.066	0.000	0.000	0.000	0.000
195	B	1311	GLY	0	0.021	0.007	38.991	0.005	0.005	0.000	0.000	0.000	0.000
196	B	1312	PHE	0	-0.020	-0.021	34.953	0.004	0.004	0.000	0.000	0.000	0.000
197	B	1313	VAL	0	-0.008	0.009	38.535	0.003	0.003	0.000	0.000	0.000	0.000
198	B	1314	ARG	1	0.796	0.885	40.760	0.065	0.065	0.000	0.000	0.000	0.000
199	B	1315	GLU	-1	-0.882	-0.931	41.826	-0.049	-0.049	0.000	0.000	0.000	0.000
200	B	1316	GLY	0	0.010	0.003	41.853	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	1317	ALA	0	0.018	0.002	41.200	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	1318	LEU	0	0.060	0.035	39.333	0.000	0.000	0.000	0.000	0.000	0.000
203	B	1319	ARG	1	0.775	0.877	36.068	0.063	0.063	0.000	0.000	0.000	0.000
204	B	1320	GLU	-1	-0.866	-0.930	36.759	-0.047	-0.047	0.000	0.000	0.000	0.000
205	B	1321	GLY	0	-0.008	0.003	37.756	0.001	0.001	0.000	0.000	0.000	0.000
206	B	1322	VAL	0	0.065	0.020	32.880	0.000	0.000	0.000	0.000	0.000	0.000
207	B	1323	ARG	1	0.814	0.917	30.400	0.083	0.083	0.000	0.000	0.000	0.000
208	B	1324	ARG	1	0.795	0.874	32.605	0.042	0.042	0.000	0.000	0.000	0.000
209	B	1325	LEU	0	-0.027	-0.001	33.973	0.002	0.002	0.000	0.000	0.000	0.000
210	B	1326	LEU	0	0.012	-0.006	28.555	0.000	0.000	0.000	0.000	0.000	0.000
211	B	1327	TYR	0	0.017	0.023	28.589	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	1328	ARG	1	0.893	0.934	26.643	0.032	0.032	0.000	0.000	0.000	0.000
213	B	1329	LEU	0	-0.062	-0.010	26.193	0.005	0.005	0.000	0.000	0.000	0.000
214	B	1330	ALA	0	0.019	0.015	22.682	-0.008	-0.008	0.000	0.000	0.000	0.000
215	B	1331	ASP	-1	-0.658	-0.821	18.032	-0.247	-0.247	0.000	0.000	0.000	0.000
216	B	1332	LEU	0	-0.007	-0.022	19.837	-0.018	-0.018	0.000	0.000	0.000	0.000
217	B	1333	GLU	-1	-0.817	-0.876	16.988	-0.311	-0.311	0.000	0.000	0.000	0.000
218	B	1334	ARG	1	0.817	0.909	13.099	0.356	0.356	0.000	0.000	0.000	0.000
219	B	1335	LEU	0	-0.091	-0.042	16.168	0.000	0.000	0.000	0.000	0.000	0.000
220	B	1336	ALA	0	0.042	0.015	18.258	0.004	0.004	0.000	0.000	0.000	0.000
221	B	1337	THR	0	-0.010	-0.010	13.693	0.007	0.007	0.000	0.000	0.000	0.000
222	B	1338	ARG	1	0.852	0.889	13.456	0.102	0.102	0.000	0.000	0.000	0.000
223	B	1339	LEU	0	-0.061	-0.028	15.893	0.035	0.035	0.000	0.000	0.000	0.000
224	B	1340	GLU	-1	-0.812	-0.840	17.869	-0.205	-0.205	0.000	0.000	0.000	0.000
225	B	1341	LEU	0	0.004	-0.010	11.916	-0.014	-0.014	0.000	0.000	0.000	0.000
226	B	1342	GLY	0	-0.060	0.001	15.151	0.027	0.027	0.000	0.000	0.000	0.000
227	B	1343	ARG	1	0.876	0.920	9.671	0.009	0.009	0.000	0.000	0.000	0.000
228	B	1344	ALA	0	-0.031	-0.007	15.740	0.013	0.013	0.000	0.000	0.000	0.000
229	B	1345	SER	0	-0.014	-0.028	17.771	0.018	0.018	0.000	0.000	0.000	0.000
230	B	1346	PRO	0	0.101	0.031	19.520	-0.015	-0.015	0.000	0.000	0.000	0.000
231	B	1347	LYS	1	0.959	0.994	21.303	-0.058	-0.058	0.000	0.000	0.000	0.000
232	B	1348	ASP	-1	-0.798	-0.835	18.557	-0.035	-0.035	0.000	0.000	0.000	0.000
233	B	1349	LEU	0	0.043	0.017	21.611	-0.014	-0.014	0.000	0.000	0.000	0.000
234	B	1350	GLY	0	0.049	0.040	24.772	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	1351	ALA	0	-0.016	-0.011	23.384	-0.005	-0.005	0.000	0.000	0.000	0.000
236	B	1352	LEU	0	0.019	0.010	23.907	-0.007	-0.007	0.000	0.000	0.000	0.000
237	B	1353	ARG	1	0.897	0.969	25.755	0.000	0.000	0.000	0.000	0.000	0.000
238	B	1354	ARG	1	0.917	0.947	27.618	0.043	0.043	0.000	0.000	0.000	0.000
239	B	1355	SER	0	-0.075	-0.051	26.663	-0.005	-0.005	0.000	0.000	0.000	0.000
240	B	1356	LEU	0	-0.024	-0.013	28.506	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	1357	GLN	0	-0.024	-0.036	30.850	0.001	0.001	0.000	0.000	0.000	0.000
242	B	1358	ILE	0	0.000	0.014	31.695	0.001	0.001	0.000	0.000	0.000	0.000
243	B	1359	LEU	0	-0.046	-0.019	29.966	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	1360	PRO	0	0.011	-0.005	33.362	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	1361	GLU	-1	-0.884	-0.943	36.724	-0.039	-0.039	0.000	0.000	0.000	0.000
246	B	1362	LEU	0	-0.030	-0.020	31.548	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	1363	ARG	1	0.816	0.885	36.031	0.059	0.059	0.000	0.000	0.000	0.000
248	B	1364	ALA	0	-0.029	-0.006	37.521	0.001	0.001	0.000	0.000	0.000	0.000
249	B	1365	LEU	0	-0.053	-0.018	38.395	0.002	0.002	0.000	0.000	0.000	0.000
250	B	1366	LEU	0	-0.049	-0.012	36.334	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	1367	GLY	0	0.101	0.054	39.766	0.002	0.002	0.000	0.000	0.000	0.000
252	B	1368	GLU	-1	-0.916	-0.935	39.301	-0.057	-0.057	0.000	0.000	0.000	0.000
253	B	1369	GLU	-1	-0.927	-0.977	39.466	-0.065	-0.065	0.000	0.000	0.000	0.000
254	B	1370	VAL	0	-0.074	-0.036	33.196	-0.005	-0.005	0.000	0.000	0.000	0.000
255	B	1371	GLY	0	0.017	0.011	33.967	-0.007	-0.007	0.000	0.000	0.000	0.000
256	B	1372	LEU	0	-0.055	-0.033	30.978	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	1373	PRO	0	0.027	0.006	30.118	0.006	0.006	0.000	0.000	0.000	0.000
258	B	1374	ASP	-1	-0.822	-0.875	33.360	-0.047	-0.047	0.000	0.000	0.000	0.000
259	B	1375	LEU	0	-0.045	-0.036	28.997	0.001	0.001	0.000	0.000	0.000	0.000
260	B	1376	SER	0	0.029	-0.015	33.120	0.003	0.003	0.000	0.000	0.000	0.000
261	B	1377	PRO	0	0.011	0.016	34.897	0.004	0.004	0.000	0.000	0.000	0.000
262	B	1378	LEU	0	-0.018	-0.007	27.771	0.003	0.003	0.000	0.000	0.000	0.000
263	B	1379	LYS	1	0.838	0.912	31.788	0.031	0.031	0.000	0.000	0.000	0.000
264	B	1380	GLU	-1	-0.935	-0.985	33.061	-0.022	-0.022	0.000	0.000	0.000	0.000
265	B	1381	GLU	-1	-0.864	-0.927	33.162	-0.014	-0.014	0.000	0.000	0.000	0.000
266	B	1382	LEU	0	-0.052	-0.029	28.060	0.005	0.005	0.000	0.000	0.000	0.000
267	B	1383	GLU	-1	-0.825	-0.903	31.862	-0.017	-0.017	0.000	0.000	0.000	0.000
268	B	1384	ALA	0	-0.007	0.021	34.581	0.004	0.004	0.000	0.000	0.000	0.000
269	B	1385	ALA	0	-0.046	-0.024	32.344	0.004	0.004	0.000	0.000	0.000	0.000
270	B	1386	LEU	0	-0.047	-0.024	27.948	0.004	0.004	0.000	0.000	0.000	0.000
271	B	1387	VAL	0	0.064	0.035	31.051	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	1388	GLU	-1	-0.956	-0.996	30.959	0.012	0.012	0.000	0.000	0.000	0.000
273	B	1389	ASP	-1	-0.912	-0.960	28.371	0.034	0.034	0.000	0.000	0.000	0.000
274	B	1390	PRO	0	-0.025	-0.004	25.678	0.008	0.008	0.000	0.000	0.000	0.000
275	B	1391	PRO	0	-0.001	0.002	23.063	0.008	0.008	0.000	0.000	0.000	0.000
276	B	1498	ARG	1	0.881	0.922	31.867	-0.029	-0.029	0.000	0.000	0.000	0.000
277	B	1499	GLU	-1	-0.924	-0.967	29.901	0.052	0.052	0.000	0.000	0.000	0.000
278	B	1500	GLU	-1	-0.929	-0.974	25.047	0.088	0.088	0.000	0.000	0.000	0.000
279	B	1501	GLU	-1	-0.888	-0.948	27.776	0.040	0.040	0.000	0.000	0.000	0.000
280	B	1502	VAL	0	-0.020	-0.007	30.176	-0.007	-0.007	0.000	0.000	0.000	0.000
281	B	1503	PHE	0	0.003	0.008	22.359	-0.007	-0.007	0.000	0.000	0.000	0.000
282	B	1504	LEU	0	-0.005	-0.021	23.427	-0.010	-0.010	0.000	0.000	0.000	0.000
283	B	1505	GLU	-1	-0.843	-0.908	26.410	0.002	0.002	0.000	0.000	0.000	0.000
284	B	1506	VAL	0	0.019	0.014	28.931	-0.008	-0.008	0.000	0.000	0.000	0.000
285	B	1507	ARG	1	0.931	0.967	20.308	-0.015	-0.015	0.000	0.000	0.000	0.000
286	B	1508	GLU	-1	-0.875	-0.903	25.446	-0.054	-0.054	0.000	0.000	0.000	0.000
287	B	1509	ARG	1	0.787	0.875	26.938	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	1510	ALA	0	0.049	0.023	26.206	-0.006	-0.006	0.000	0.000	0.000	0.000
289	B	1511	LYS	1	0.818	0.890	21.878	0.051	0.051	0.000	0.000	0.000	0.000
290	B	1512	ARG	1	0.929	0.973	24.927	0.022	0.022	0.000	0.000	0.000	0.000
291	B	1513	GLN	0	-0.064	-0.036	27.202	-0.006	-0.006	0.000	0.000	0.000	0.000
292	B	1514	ALA	0	0.006	0.012	22.349	-0.005	-0.005	0.000	0.000	0.000	0.000
293	B	1515	GLH	0	0.009	-0.038	21.635	-0.018	-0.018	0.000	0.000	0.000	0.000
294	B	1516	ALA	0	0.043	0.033	24.723	-0.006	-0.006	0.000	0.000	0.000	0.000
295	B	1517	LEU	0	0.017	0.010	23.853	0.002	0.002	0.000	0.000	0.000	0.000
296	B	1518	ARG	1	0.840	0.894	15.915	0.283	0.283	0.000	0.000	0.000	0.000
297	B	1519	GLU	-1	-0.863	-0.913	22.706	-0.144	-0.144	0.000	0.000	0.000	0.000
298	B	1520	ALA	0	0.014	0.015	26.051	0.000	0.000	0.000	0.000	0.000	0.000
299	B	1521	ALA	0	0.033	0.007	21.984	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	1522	ARG	1	0.873	0.934	23.259	0.152	0.152	0.000	0.000	0.000	0.000
301	B	1523	ILE	0	-0.007	-0.004	24.280	0.001	0.001	0.000	0.000	0.000	0.000
302	B	1524	LEU	0	-0.062	-0.028	26.353	0.010	0.010	0.000	0.000	0.000	0.000
303	B	1525	ALA	0	0.012	-0.003	23.441	0.006	0.006	0.000	0.000	0.000	0.000
304	B	1526	GLU	-1	-0.853	-0.920	25.540	-0.136	-0.136	0.000	0.000	0.000	0.000
305	B	1527	LEU	0	0.013	0.012	28.070	0.004	0.004	0.000	0.000	0.000	0.000
306	B	1528	ASP	-1	-0.725	-0.831	25.960	-0.123	-0.123	0.000	0.000	0.000	0.000
307	B	1529	VAL	0	0.021	0.004	25.363	0.006	0.006	0.000	0.000	0.000	0.000
308	B	1530	TYR	0	-0.068	-0.058	28.510	0.006	0.006	0.000	0.000	0.000	0.000
309	B	1531	ALA	0	-0.003	-0.002	31.853	0.007	0.007	0.000	0.000	0.000	0.000
310	B	1532	ALA	0	-0.015	-0.008	29.176	0.006	0.006	0.000	0.000	0.000	0.000
311	B	1533	LEU	0	0.011	-0.003	28.996	0.006	0.006	0.000	0.000	0.000	0.000
312	B	1534	ALA	0	0.043	0.034	32.042	0.006	0.006	0.000	0.000	0.000	0.000
313	B	1535	GLU	-1	-0.839	-0.889	33.940	-0.058	-0.058	0.000	0.000	0.000	0.000
314	B	1536	VAL	0	0.038	0.023	31.653	0.005	0.005	0.000	0.000	0.000	0.000
315	B	1537	ALA	0	-0.014	-0.020	34.751	0.005	0.005	0.000	0.000	0.000	0.000
316	B	1538	VAL	0	-0.008	-0.007	37.207	0.004	0.004	0.000	0.000	0.000	0.000
317	B	1539	ARG	1	0.695	0.824	33.486	0.073	0.073	0.000	0.000	0.000	0.000
318	B	1540	TYR	0	-0.063	-0.054	33.643	0.006	0.006	0.000	0.000	0.000	0.000
319	B	1541	GLY	0	0.016	0.029	39.255	0.001	0.001	0.000	0.000	0.000	0.000
320	B	1542	TYR	0	-0.083	-0.047	34.338	-0.003	-0.003	0.000	0.000	0.000	0.000
321	B	1543	VAL	0	0.031	0.019	39.810	0.001	0.001	0.000	0.000	0.000	0.000
322	B	1544	ARG	1	0.739	0.839	39.799	0.078	0.078	0.000	0.000	0.000	0.000
323	B	1545	PRO	0	-0.014	0.004	37.665	0.004	0.004	0.000	0.000	0.000	0.000
324	B	1546	ARG	1	0.931	0.965	40.986	0.071	0.071	0.000	0.000	0.000	0.000
325	B	1547	PHE	0	0.037	0.022	36.650	0.000	0.000	0.000	0.000	0.000	0.000
326	B	1548	GLY	0	-0.002	-0.008	42.462	0.004	0.004	0.000	0.000	0.000	0.000
327	B	1549	ASP	-1	-0.858	-0.915	43.694	-0.079	-0.079	0.000	0.000	0.000	0.000
328	B	1550	ARG	1	0.929	0.964	45.635	0.062	0.062	0.000	0.000	0.000	0.000
329	B	1551	LEU	0	-0.003	0.005	40.999	-0.002	-0.002	0.000	0.000	0.000	0.000
330	B	1552	GLN	0	-0.077	-0.061	44.574	0.002	0.002	0.000	0.000	0.000	0.000
331	B	1553	ILE	0	-0.025	-0.001	40.974	-0.002	-0.002	0.000	0.000	0.000	0.000
332	B	1554	ARG	1	0.799	0.884	45.114	0.055	0.055	0.000	0.000	0.000	0.000
333	B	1555	ALA	0	0.080	0.007	46.552	-0.001	-0.001	0.000	0.000	0.000	0.000
334	B	1556	GLY	0	-0.017	-0.011	42.589	-0.001	-0.001	0.000	0.000	0.000	0.000
335	B	1557	ARG	1	0.818	0.882	40.168	0.069	0.069	0.000	0.000	0.000	0.000
336	B	1558	HIS	0	0.087	0.037	32.953	-0.005	-0.005	0.000	0.000	0.000	0.000
337	B	1559	PRO	0	-0.018	0.009	33.416	0.003	0.003	0.000	0.000	0.000	0.000
338	B	1560	VAL	0	0.008	0.005	30.728	0.002	0.002	0.000	0.000	0.000	0.000
339	B	1561	VAL	0	0.000	-0.017	33.219	0.004	0.004	0.000	0.000	0.000	0.000
340	B	1562	GLU	-1	-0.811	-0.898	36.053	-0.065	-0.065	0.000	0.000	0.000	0.000
341	B	1563	ARG	1	0.797	0.906	34.742	0.073	0.073	0.000	0.000	0.000	0.000
342	B	1564	ARG	1	0.808	0.875	31.404	0.069	0.069	0.000	0.000	0.000	0.000
343	B	1565	THR	0	-0.008	-0.008	37.908	0.004	0.004	0.000	0.000	0.000	0.000
344	B	1566	GLU	-1	-0.950	-0.948	41.589	-0.041	-0.041	0.000	0.000	0.000	0.000
345	B	1567	PHE	0	-0.024	-0.029	39.822	-0.002	-0.002	0.000	0.000	0.000	0.000
346	B	1568	VAL	0	-0.002	-0.001	43.809	0.000	0.000	0.000	0.000	0.000	0.000
347	B	1569	PRO	0	0.004	0.025	44.678	-0.002	-0.002	0.000	0.000	0.000	0.000
348	B	1570	ASN	0	-0.056	-0.043	44.847	0.003	0.003	0.000	0.000	0.000	0.000
349	B	1571	ASP	-1	-0.812	-0.895	46.316	-0.056	-0.056	0.000	0.000	0.000	0.000
350	B	1572	LEU	0	-0.027	-0.015	42.946	0.000	0.000	0.000	0.000	0.000	0.000
351	B	1573	GLU	-1	-0.843	-0.903	46.782	-0.058	-0.058	0.000	0.000	0.000	0.000
352	B	1574	MET	0	-0.068	-0.015	42.493	0.000	0.000	0.000	0.000	0.000	0.000
353	B	1575	ALA	0	-0.032	-0.031	46.506	-0.002	-0.002	0.000	0.000	0.000	0.000
354	B	1576	HIS	1	0.804	0.890	43.587	0.084	0.084	0.000	0.000	0.000	0.000
355	B	1577	GLU	-1	-0.815	-0.882	45.617	-0.061	-0.061	0.000	0.000	0.000	0.000
356	B	1578	LEU	0	-0.026	0.003	44.880	-0.004	-0.004	0.000	0.000	0.000	0.000
357	B	1579	VAL	0	-0.035	-0.037	45.300	0.003	0.003	0.000	0.000	0.000	0.000
358	B	1580	LEU	0	0.028	0.019	45.458	-0.003	-0.003	0.000	0.000	0.000	0.000
359	B	1581	ILE	0	-0.002	-0.009	43.811	0.002	0.002	0.000	0.000	0.000	0.000
360	B	1582	THR	0	0.011	-0.007	46.248	0.000	0.000	0.000	0.000	0.000	0.000
361	B	1583	GLY	0	0.053	0.028	48.676	0.000	0.000	0.000	0.000	0.000	0.000
362	B	1584	PRO	0	-0.058	-0.019	48.648	-0.001	-0.001	0.000	0.000	0.000	0.000
363	B	1585	ASN	0	0.010	-0.009	42.374	0.001	0.001	0.000	0.000	0.000	0.000
364	B	1586	MET	0	-0.009	-0.011	43.334	0.003	0.003	0.000	0.000	0.000	0.000
365	B	1587	ALA	0	-0.011	-0.011	44.227	-0.001	-0.001	0.000	0.000	0.000	0.000
366	B	1588	GLY	0	0.094	0.049	42.518	0.000	0.000	0.000	0.000	0.000	0.000
367	B	1589	LYS	1	0.860	0.952	41.858	0.055	0.055	0.000	0.000	0.000	0.000
368	B	1590	SER	0	0.071	0.038	37.277	-0.004	-0.004	0.000	0.000	0.000	0.000
369	B	1591	THR	0	-0.024	-0.019	37.153	-0.005	-0.005	0.000	0.000	0.000	0.000
370	B	1592	PHE	0	0.042	0.028	38.249	-0.003	-0.003	0.000	0.000	0.000	0.000
371	B	1593	LEU	0	-0.015	0.005	37.715	-0.002	-0.002	0.000	0.000	0.000	0.000
372	B	1594	ARG	1	0.841	0.883	31.362	0.104	0.104	0.000	0.000	0.000	0.000
373	B	1595	GLN	0	-0.034	-0.016	35.467	-0.003	-0.003	0.000	0.000	0.000	0.000
374	B	1596	THR	0	-0.013	-0.007	37.444	0.001	0.001	0.000	0.000	0.000	0.000
375	B	1597	ALA	0	0.006	0.012	33.387	-0.003	-0.003	0.000	0.000	0.000	0.000
376	B	1598	LEU	0	-0.012	-0.002	30.345	-0.005	-0.005	0.000	0.000	0.000	0.000
377	B	1599	ILE	0	0.046	0.034	33.374	-0.004	-0.004	0.000	0.000	0.000	0.000
378	B	1600	ALA	0	0.044	0.026	35.224	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	1601	LEU	0	-0.012	-0.014	27.651	-0.002	-0.002	0.000	0.000	0.000	0.000
380	B	1602	LEU	0	-0.027	-0.028	30.755	-0.004	-0.004	0.000	0.000	0.000	0.000
381	B	1603	ALA	0	0.033	0.022	32.546	0.000	0.000	0.000	0.000	0.000	0.000
382	B	1604	GLN	0	-0.059	-0.059	32.062	0.004	0.004	0.000	0.000	0.000	0.000
383	B	1605	VAL	0	-0.044	-0.006	27.114	-0.009	-0.009	0.000	0.000	0.000	0.000
384	B	1606	GLY	0	-0.018	0.000	29.917	-0.005	-0.005	0.000	0.000	0.000	0.000
385	B	1607	SER	0	-0.029	-0.015	31.882	0.000	0.000	0.000	0.000	0.000	0.000
386	B	1608	PHE	0	-0.014	0.002	33.820	0.002	0.002	0.000	0.000	0.000	0.000
387	B	1609	VAL	0	0.036	0.012	35.952	-0.004	-0.004	0.000	0.000	0.000	0.000
388	B	1610	PRO	0	-0.001	0.009	36.542	0.005	0.005	0.000	0.000	0.000	0.000
389	B	1611	ALA	0	-0.037	-0.025	39.501	0.000	0.000	0.000	0.000	0.000	0.000
390	B	1612	GLU	-1	-0.827	-0.874	42.987	-0.049	-0.049	0.000	0.000	0.000	0.000
391	B	1613	GLU	-1	-0.858	-0.916	46.006	-0.057	-0.057	0.000	0.000	0.000	0.000
392	B	1614	ALA	0	0.004	-0.026	41.988	-0.001	-0.001	0.000	0.000	0.000	0.000
393	B	1615	HIS	0	-0.063	-0.027	43.368	-0.004	-0.004	0.000	0.000	0.000	0.000
394	B	1616	LEU	0	0.026	0.029	37.951	0.000	0.000	0.000	0.000	0.000	0.000
395	B	1617	PRO	0	0.010	0.016	40.058	0.002	0.002	0.000	0.000	0.000	0.000
396	B	1618	LEU	0	-0.008	-0.026	36.277	-0.003	-0.003	0.000	0.000	0.000	0.000
397	B	1619	PHE	0	0.026	0.019	35.089	0.000	0.000	0.000	0.000	0.000	0.000
398	B	1620	ASP	-1	-0.762	-0.853	34.007	-0.136	-0.136	0.000	0.000	0.000	0.000
399	B	1621	GLY	0	0.018	0.010	31.495	-0.013	-0.013	0.000	0.000	0.000	0.000
400	B	1622	ILE	0	0.004	0.004	31.012	0.010	0.010	0.000	0.000	0.000	0.000
401	B	1623	TYR	0	0.022	0.025	30.451	-0.012	-0.012	0.000	0.000	0.000	0.000
402	B	1624	THR	0	-0.029	-0.035	30.268	0.008	0.008	0.000	0.000	0.000	0.000
403	B	1625	ARG	1	0.842	0.903	31.970	0.111	0.111	0.000	0.000	0.000	0.000
404	B	1626	ILE	0	-0.041	-0.027	32.355	0.008	0.008	0.000	0.000	0.000	0.000
405	B	1627	GLY	0	0.034	0.032	32.314	-0.005	-0.005	0.000	0.000	0.000	0.000
406	B	1628	ALA	0	0.058	0.034	30.229	-0.003	-0.003	0.000	0.000	0.000	0.000
407	B	1629	SER	0	-0.065	-0.040	32.058	0.002	0.002	0.000	0.000	0.000	0.000
408	B	1630	ASP	-1	-0.969	-0.990	31.978	-0.082	-0.082	0.000	0.000	0.000	0.000
409	B	1631	ASP	-1	-0.833	-0.893	32.922	-0.079	-0.079	0.000	0.000	0.000	0.000
410	B	1632	LEU	0	-0.029	-0.006	29.908	0.006	0.006	0.000	0.000	0.000	0.000
411	B	1633	ALA	0	-0.024	0.000	30.069	-0.003	-0.003	0.000	0.000	0.000	0.000
412	B	1634	GLY	0	0.051	0.019	29.565	0.010	0.010	0.000	0.000	0.000	0.000
413	B	1635	GLY	0	-0.052	-0.021	29.000	-0.012	-0.012	0.000	0.000	0.000	0.000
414	B	1636	LYS	1	0.784	0.875	28.496	0.150	0.150	0.000	0.000	0.000	0.000
415	B	1637	SER	0	0.041	0.011	32.181	0.000	0.000	0.000	0.000	0.000	0.000
416	B	1638	THR	0	0.031	-0.028	33.287	-0.007	-0.007	0.000	0.000	0.000	0.000
417	B	1639	PHE	0	0.023	0.027	34.304	-0.006	-0.006	0.000	0.000	0.000	0.000
418	B	1640	MET	0	-0.026	-0.011	32.427	-0.002	-0.002	0.000	0.000	0.000	0.000
419	B	1641	VAL	0	0.015	0.004	29.440	-0.005	-0.005	0.000	0.000	0.000	0.000
420	B	1642	GLU	-1	-0.752	-0.875	31.983	-0.098	-0.098	0.000	0.000	0.000	0.000
421	B	1643	MET	0	-0.052	-0.028	34.130	0.000	0.000	0.000	0.000	0.000	0.000
422	B	1644	GLU	-1	-0.801	-0.888	30.292	-0.142	-0.142	0.000	0.000	0.000	0.000
423	B	1645	GLU	-1	-0.835	-0.908	30.061	-0.142	-0.142	0.000	0.000	0.000	0.000
424	B	1646	VAL	0	0.037	0.003	32.184	-0.003	-0.003	0.000	0.000	0.000	0.000
425	B	1647	ALA	0	-0.038	-0.009	33.951	0.001	0.001	0.000	0.000	0.000	0.000
426	B	1648	LEU	0	0.014	0.000	28.496	0.001	0.001	0.000	0.000	0.000	0.000
427	B	1649	ILE	0	0.048	0.042	32.626	0.001	0.001	0.000	0.000	0.000	0.000
428	B	1650	LEU	0	0.009	0.000	34.604	0.002	0.002	0.000	0.000	0.000	0.000
429	B	1651	LYS	1	0.845	0.921	34.020	0.121	0.121	0.000	0.000	0.000	0.000
430	B	1652	GLU	-1	-0.953	-0.968	29.588	-0.183	-0.183	0.000	0.000	0.000	0.000
431	B	1653	ALA	0	-0.056	-0.004	34.112	0.001	0.001	0.000	0.000	0.000	0.000
432	B	1654	THR	0	0.006	-0.009	36.493	0.007	0.007	0.000	0.000	0.000	0.000
433	B	1655	GLU	-1	-0.897	-0.944	39.042	-0.086	-0.086	0.000	0.000	0.000	0.000
434	B	1656	ASN	0	-0.017	-0.026	38.584	0.006	0.006	0.000	0.000	0.000	0.000
435	B	1657	SER	0	-0.072	-0.040	35.868	-0.003	-0.003	0.000	0.000	0.000	0.000
436	B	1658	LEU	0	-0.051	-0.007	35.594	0.006	0.006	0.000	0.000	0.000	0.000
437	B	1659	VAL	0	-0.031	-0.032	35.506	-0.008	-0.008	0.000	0.000	0.000	0.000
438	B	1660	LEU	0	-0.019	-0.002	34.634	0.007	0.007	0.000	0.000	0.000	0.000
439	B	1661	LEU	0	-0.019	-0.009	36.367	-0.005	-0.005	0.000	0.000	0.000	0.000
440	B	1662	ASP	-1	-0.842	-0.936	37.408	-0.079	-0.079	0.000	0.000	0.000	0.000
441	B	1663	GLU	-1	-0.831	-0.910	38.914	-0.069	-0.069	0.000	0.000	0.000	0.000
442	B	1664	VAL	0	0.007	0.009	38.127	-0.001	-0.001	0.000	0.000	0.000	0.000
443	B	1665	GLY	0	0.010	0.013	39.956	0.003	0.003	0.000	0.000	0.000	0.000
444	B	1666	ARG	1	0.804	0.903	36.528	0.089	0.089	0.000	0.000	0.000	0.000
445	B	1667	GLY	0	-0.005	-0.010	40.711	-0.002	-0.002	0.000	0.000	0.000	0.000
446	B	1668	THR	0	-0.016	-0.020	41.555	-0.001	-0.001	0.000	0.000	0.000	0.000
447	B	1669	SER	0	-0.032	-0.024	44.294	0.002	0.002	0.000	0.000	0.000	0.000
448	B	1670	SER	0	0.008	-0.028	48.031	-0.001	-0.001	0.000	0.000	0.000	0.000
449	B	1671	LEU	0	0.022	0.023	49.805	-0.001	-0.001	0.000	0.000	0.000	0.000
450	B	1672	ASP	-1	-0.794	-0.887	46.461	-0.055	-0.055	0.000	0.000	0.000	0.000
451	B	1673	GLY	0	0.035	0.029	45.768	-0.003	-0.003	0.000	0.000	0.000	0.000
452	B	1674	VAL	0	-0.014	-0.005	46.721	-0.002	-0.002	0.000	0.000	0.000	0.000
453	B	1675	ALA	0	-0.061	-0.013	48.609	0.000	0.000	0.000	0.000	0.000	0.000
454	B	1676	ILE	0	-0.010	-0.018	42.197	-0.002	-0.002	0.000	0.000	0.000	0.000
455	B	1677	ALA	0	-0.003	-0.001	44.562	-0.003	-0.003	0.000	0.000	0.000	0.000
456	B	1678	THR	0	0.017	-0.004	45.602	-0.002	-0.002	0.000	0.000	0.000	0.000
457	B	1679	ALA	0	0.021	0.026	45.745	-0.001	-0.001	0.000	0.000	0.000	0.000
458	B	1680	VAL	0	-0.005	-0.008	40.629	-0.002	-0.002	0.000	0.000	0.000	0.000
459	B	1681	ALA	0	0.040	0.018	43.497	-0.003	-0.003	0.000	0.000	0.000	0.000
460	B	1682	GLU	-1	-0.859	-0.923	45.568	-0.061	-0.061	0.000	0.000	0.000	0.000
461	B	1683	ALA	0	-0.015	-0.008	43.358	-0.001	-0.001	0.000	0.000	0.000	0.000
462	B	1684	LEU	0	-0.002	-0.012	39.155	-0.003	-0.003	0.000	0.000	0.000	0.000
463	B	1685	HIS	0	-0.049	-0.026	43.248	0.001	0.001	0.000	0.000	0.000	0.000
464	B	1686	GLU	-1	-0.864	-0.924	46.706	-0.063	-0.063	0.000	0.000	0.000	0.000
465	B	1687	ARG	1	0.763	0.876	38.597	0.099	0.099	0.000	0.000	0.000	0.000
466	B	1688	ARG	1	0.903	0.954	43.829	0.067	0.067	0.000	0.000	0.000	0.000
467	B	1689	ALA	0	0.053	0.041	40.000	-0.001	-0.001	0.000	0.000	0.000	0.000
468	B	1690	TYR	0	-0.016	0.000	40.513	0.003	0.003	0.000	0.000	0.000	0.000
469	B	1691	THR	0	0.011	-0.006	40.152	-0.007	-0.007	0.000	0.000	0.000	0.000
470	B	1692	LEU	0	-0.022	-0.006	39.956	0.005	0.005	0.000	0.000	0.000	0.000
471	B	1693	PHE	0	0.013	-0.002	40.781	-0.004	-0.004	0.000	0.000	0.000	0.000
472	B	1694	ALA	0	0.009	0.012	41.642	0.004	0.004	0.000	0.000	0.000	0.000
473	B	1695	THR	0	0.031	0.004	42.779	-0.002	-0.002	0.000	0.000	0.000	0.000
474	B	1696	HIS	0	-0.018	-0.022	44.274	0.004	0.004	0.000	0.000	0.000	0.000
475	B	1697	TYR	0	-0.075	-0.049	45.392	0.004	0.004	0.000	0.000	0.000	0.000
476	B	1698	PHE	0	0.026	0.016	49.660	-0.001	-0.001	0.000	0.000	0.000	0.000
477	B	1699	GLU	-1	-0.847	-0.937	51.833	-0.048	-0.048	0.000	0.000	0.000	0.000
478	B	1700	LEU	0	0.002	0.008	46.698	0.000	0.000	0.000	0.000	0.000	0.000
479	B	1701	THR	0	-0.064	-0.057	51.192	0.000	0.000	0.000	0.000	0.000	0.000
480	B	1702	ALA	0	-0.062	-0.027	52.708	0.001	0.001	0.000	0.000	0.000	0.000
481	B	1703	LEU	0	0.030	0.015	51.141	0.001	0.001	0.000	0.000	0.000	0.000
482	B	1704	GLY	0	-0.042	-0.021	54.817	-0.001	-0.001	0.000	0.000	0.000	0.000
483	B	1705	LEU	0	0.045	0.040	50.658	0.000	0.000	0.000	0.000	0.000	0.000
484	B	1706	PRO	0	-0.067	-0.048	53.541	0.000	0.000	0.000	0.000	0.000	0.000
485	B	1707	ARG	1	0.782	0.869	48.755	0.066	0.066	0.000	0.000	0.000	0.000
486	B	1708	LEU	0	0.016	0.033	49.478	-0.003	-0.003	0.000	0.000	0.000	0.000
487	B	1709	LYS	1	0.860	0.896	49.444	0.062	0.062	0.000	0.000	0.000	0.000
488	B	1710	ASN	0	-0.030	-0.008	50.291	-0.003	-0.003	0.000	0.000	0.000	0.000
489	B	1711	LEU	0	0.038	0.037	47.236	0.002	0.002	0.000	0.000	0.000	0.000
490	B	1712	HIS	0	-0.065	-0.012	49.525	0.000	0.000	0.000	0.000	0.000	0.000
491	B	1713	VAL	0	0.041	0.030	46.584	0.000	0.000	0.000	0.000	0.000	0.000
492	B	1714	ALA	0	0.024	-0.004	49.958	0.001	0.001	0.000	0.000	0.000	0.000
493	B	1715	ALA	0	0.060	0.027	51.414	-0.001	-0.001	0.000	0.000	0.000	0.000
494	B	1716	ARG	1	0.979	0.944	52.930	0.032	0.032	0.000	0.000	0.000	0.000
495	B	1717	GLU	-1	-0.905	-0.930	56.286	-0.030	-0.030	0.000	0.000	0.000	0.000
496	B	1718	GLU	-1	-0.944	-0.968	57.312	-0.028	-0.028	0.000	0.000	0.000	0.000
497	B	1719	ALA	0	-0.016	-0.010	59.128	0.001	0.001	0.000	0.000	0.000	0.000
498	B	1720	GLY	0	-0.011	0.005	55.600	0.001	0.001	0.000	0.000	0.000	0.000
499	B	1721	GLY	0	0.035	-0.002	55.803	0.000	0.000	0.000	0.000	0.000	0.000
500	B	1722	LEU	0	-0.090	-0.055	52.091	-0.001	-0.001	0.000	0.000	0.000	0.000
501	B	1723	VAL	0	-0.028	-0.002	53.206	0.000	0.000	0.000	0.000	0.000	0.000
502	B	1724	PHE	0	0.029	0.001	49.107	0.000	0.000	0.000	0.000	0.000	0.000
503	B	1725	TYR	0	-0.020	0.014	50.743	0.001	0.001	0.000	0.000	0.000	0.000
504	B	1726	HIS	0	-0.004	0.022	44.727	-0.003	-0.003	0.000	0.000	0.000	0.000
505	B	1727	GLN	0	0.015	-0.017	47.456	0.000	0.000	0.000	0.000	0.000	0.000
506	B	1728	VAL	0	-0.004	0.008	45.549	0.001	0.001	0.000	0.000	0.000	0.000
507	B	1729	LEU	0	-0.028	-0.010	48.933	0.001	0.001	0.000	0.000	0.000	0.000
508	B	1730	PRO	0	0.014	-0.011	52.361	-0.001	-0.001	0.000	0.000	0.000	0.000
509	B	1731	GLY	0	0.006	0.008	53.639	0.002	0.002	0.000	0.000	0.000	0.000
510	B	1732	PRO	0	-0.016	-0.005	53.189	-0.001	-0.001	0.000	0.000	0.000	0.000
511	B	1733	ALA	0	0.010	0.009	52.909	0.001	0.001	0.000	0.000	0.000	0.000
512	B	1734	SER	0	-0.010	-0.008	54.752	0.000	0.000	0.000	0.000	0.000	0.000
513	B	1735	LYS	1	0.827	0.910	57.834	0.033	0.033	0.000	0.000	0.000	0.000
514	B	1736	SER	0	0.043	0.026	54.722	-0.002	-0.002	0.000	0.000	0.000	0.000
515	B	1737	TYR	0	0.042	-0.020	52.392	0.002	0.002	0.000	0.000	0.000	0.000
516	B	1738	GLY	0	0.036	0.031	51.336	0.000	0.000	0.000	0.000	0.000	0.000
517	B	1739	VAL	0	0.043	0.008	52.391	0.000	0.000	0.000	0.000	0.000	0.000
518	B	1740	GLU	-1	-0.743	-0.819	55.006	-0.030	-0.030	0.000	0.000	0.000	0.000
519	B	1741	VAL	0	0.039	0.022	48.377	0.001	0.001	0.000	0.000	0.000	0.000
520	B	1742	ALA	0	-0.010	-0.006	51.019	0.001	0.001	0.000	0.000	0.000	0.000
521	B	1743	ALA	0	-0.011	-0.030	51.995	0.001	0.001	0.000	0.000	0.000	0.000
522	B	1744	MET	0	-0.100	-0.053	51.641	0.001	0.001	0.000	0.000	0.000	0.000
523	B	1745	ALA	0	-0.019	-0.002	48.961	0.000	0.000	0.000	0.000	0.000	0.000
524	B	1746	GLY	0	-0.016	-0.005	50.683	0.001	0.001	0.000	0.000	0.000	0.000
525	B	1747	LEU	0	-0.063	-0.016	52.223	0.001	0.001	0.000	0.000	0.000	0.000
526	B	1748	PRO	0	0.029	0.020	54.541	0.001	0.001	0.000	0.000	0.000	0.000
527	B	1749	LYS	1	1.014	0.987	57.893	0.019	0.019	0.000	0.000	0.000	0.000
528	B	1750	GLU	-1	-0.851	-0.929	60.822	-0.020	-0.020	0.000	0.000	0.000	0.000
529	B	1751	VAL	0	-0.003	0.006	56.111	-0.001	-0.001	0.000	0.000	0.000	0.000
530	B	1752	VAL	0	0.040	0.034	56.674	-0.001	-0.001	0.000	0.000	0.000	0.000
531	B	1753	ALA	0	0.007	0.018	58.809	-0.001	-0.001	0.000	0.000	0.000	0.000
532	B	1754	ARG	1	0.910	0.953	61.098	0.023	0.023	0.000	0.000	0.000	0.000
533	B	1755	ALA	0	0.034	0.016	57.207	-0.001	-0.001	0.000	0.000	0.000	0.000
534	B	1756	ARG	1	0.864	0.894	59.082	0.026	0.026	0.000	0.000	0.000	0.000
535	B	1757	ALA	0	-0.051	-0.022	60.968	0.000	0.000	0.000	0.000	0.000	0.000
536	B	1758	LEU	0	-0.037	-0.024	59.744	0.000	0.000	0.000	0.000	0.000	0.000
537	B	1759	LEU	0	0.007	0.019	57.637	-0.001	-0.001	0.000	0.000	0.000	0.000
538	B	1760	GLN	0	0.027	0.003	60.435	-0.001	-0.001	0.000	0.000	0.000	0.000
539	B	1761	ALA	0	-0.097	-0.039	63.791	0.000	0.000	0.000	0.000	0.000	0.000
540	B	1762	MET	0	-0.064	-0.016	58.705	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1117:THR)