FMO DATABASE

FMODB ID: G6821

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-10668781.308649
FMO2-HF: Nuclear repulsion	10462882.231144
FMO2-HF: Total energy	-205899.077506
FMO2-MP2: Total energy	-206513.299604

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.
-8.54	-33.873	67.499	-14.31	-27.852	-0.053

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 : 0.014 / q_NPA : 0.005

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	0.025	0.005	1.532	6.768	-5.102	19.750	-3.755	-4.125	0.040
4	B	1120	THR	0	-0.051	-0.049	1.996	4.594	-10.075	22.022	0.325	-7.678	-0.027
5	B	1121	LEU	0	0.002	0.017	2.891	1.041	1.710	0.091	0.174	-0.935	0.000
6	B	1122	LEU	0	0.047	0.019	4.891	0.427	0.501	-0.001	-0.005	-0.068	0.000
7	B	1123	GLN	0	-0.015	-0.012	6.207	-0.220	-0.220	0.000	0.000	0.000	0.000
8	B	1124	GLU	-1	-0.900	-0.985	9.865	-0.265	-0.265	0.000	0.000	0.000	0.000
9	B	1125	SER	0	-0.036	-0.002	11.963	0.016	0.016	0.000	0.000	0.000	0.000
10	B	1126	LEU	0	-0.070	-0.041	7.772	0.125	0.125	0.000	0.000	0.000	0.000
11	B	1127	LEU	0	0.018	0.013	8.189	-0.189	-0.189	0.000	0.000	0.000	0.000
12	B	1128	PRO	0	0.031	0.039	11.749	0.114	0.114	0.000	0.000	0.000	0.000
13	B	1129	ARG	1	0.896	0.946	14.525	0.210	0.210	0.000	0.000	0.000	0.000
14	B	1130	GLU	-1	-0.833	-0.926	15.087	-0.342	-0.342	0.000	0.000	0.000	0.000
15	B	1131	ALA	0	0.030	0.000	12.459	-0.026	-0.026	0.000	0.000	0.000	0.000
16	B	1132	ASN	0	-0.042	-0.003	6.463	-0.173	-0.173	0.000	0.000	0.000	0.000
17	B	1133	TYR	0	-0.067	-0.109	7.457	0.124	0.124	0.000	0.000	0.000	0.000
18	B	1134	LEU	0	-0.044	-0.001	2.255	0.164	-1.294	3.697	-0.489	-1.749	-0.001
19	B	1135	ALA	0	-0.002	-0.026	5.176	0.383	0.397	-0.001	-0.001	-0.012	0.000
20	B	1136	ALA	0	0.004	0.037	7.529	-0.183	-0.183	0.000	0.000	0.000	0.000
21	B	1137	ILE	0	-0.005	-0.025	9.776	0.104	0.104	0.000	0.000	0.000	0.000
22	B	1138	ALA	0	0.012	0.013	13.263	0.027	0.027	0.000	0.000	0.000	0.000
23	B	1139	THR	0	0.022	0.004	15.896	0.017	0.017	0.000	0.000	0.000	0.000
24	B	1140	GLY	0	0.026	-0.016	19.643	0.013	0.013	0.000	0.000	0.000	0.000
25	B	1141	ASP	-1	-0.922	-0.962	22.809	-0.150	-0.150	0.000	0.000	0.000	0.000
26	B	1142	GLY	0	-0.001	0.001	23.478	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	1143	TRP	0	-0.051	-0.060	18.907	-0.010	-0.010	0.000	0.000	0.000	0.000
28	B	1144	GLY	0	0.021	0.013	16.725	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	1145	LEU	0	-0.033	-0.011	12.829	-0.046	-0.046	0.000	0.000	0.000	0.000
30	B	1146	ALA	0	-0.040	0.015	11.168	0.059	0.059	0.000	0.000	0.000	0.000
31	B	1147	PHE	0	-0.021	-0.020	9.800	-0.128	-0.128	0.000	0.000	0.000	0.000
32	B	1148	LEU	0	0.029	0.011	6.295	0.141	0.141	0.000	0.000	0.000	0.000
33	B	1149	ASP	-1	-0.742	-0.875	6.910	-1.465	-1.465	0.000	0.000	0.000	0.000
34	B	1150	VAL	0	-0.020	0.030	5.534	0.275	0.275	0.000	0.000	0.000	0.000
35	B	1151	SER	0	-0.043	-0.009	8.104	0.284	0.284	0.000	0.000	0.000	0.000
36	B	1152	THR	0	-0.054	-0.027	10.461	0.132	0.132	0.000	0.000	0.000	0.000
37	B	1153	GLY	0	0.044	0.017	11.099	0.098	0.098	0.000	0.000	0.000	0.000
38	B	1154	GLU	-1	-0.875	-0.879	11.773	-0.464	-0.464	0.000	0.000	0.000	0.000
39	B	1155	PHE	0	-0.019	-0.026	10.641	-0.085	-0.085	0.000	0.000	0.000	0.000
40	B	1156	LYS	1	0.916	0.964	13.033	0.567	0.567	0.000	0.000	0.000	0.000
41	B	1157	GLY	0	0.061	0.014	13.514	-0.081	-0.081	0.000	0.000	0.000	0.000
42	B	1158	THR	0	-0.078	-0.048	15.536	0.049	0.049	0.000	0.000	0.000	0.000
43	B	1159	VAL	0	0.031	0.037	17.915	-0.025	-0.025	0.000	0.000	0.000	0.000
44	B	1160	LEU	0	-0.068	0.005	18.620	0.025	0.025	0.000	0.000	0.000	0.000
45	B	1161	LYS	1	1.026	1.006	22.116	0.216	0.216	0.000	0.000	0.000	0.000
46	B	1162	SER	0	0.004	-0.001	24.722	0.006	0.006	0.000	0.000	0.000	0.000
47	B	1163	LYS	1	0.951	0.989	21.124	0.225	0.225	0.000	0.000	0.000	0.000
48	B	1164	SER	0	0.012	-0.008	21.561	-0.023	-0.023	0.000	0.000	0.000	0.000
49	B	1165	ALA	0	0.089	0.042	22.394	-0.014	-0.014	0.000	0.000	0.000	0.000
50	B	1166	LEU	0	-0.001	-0.012	16.291	-0.012	-0.012	0.000	0.000	0.000	0.000
51	B	1167	TYR	0	-0.014	-0.024	17.333	-0.040	-0.040	0.000	0.000	0.000	0.000
52	B	1168	ASP	-1	-0.812	-0.907	17.907	-0.307	-0.307	0.000	0.000	0.000	0.000
53	B	1169	GLU	-1	-0.814	-0.881	17.631	-0.364	-0.364	0.000	0.000	0.000	0.000
54	B	1170	LEU	0	-0.097	-0.057	11.762	-0.050	-0.050	0.000	0.000	0.000	0.000
55	B	1171	PHE	0	0.007	0.008	14.173	-0.064	-0.064	0.000	0.000	0.000	0.000
56	B	1172	ARG	1	0.870	0.952	16.640	0.293	0.293	0.000	0.000	0.000	0.000
57	B	1173	HIS	0	-0.035	-0.025	12.942	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	1174	ARG	1	0.871	0.964	11.809	0.527	0.527	0.000	0.000	0.000	0.000
59	B	1175	PRO	0	0.023	0.031	7.927	-0.041	-0.041	0.000	0.000	0.000	0.000
60	B	1176	ALA	0	0.019	0.003	5.442	0.111	0.111	0.000	0.000	0.000	0.000
61	B	1177	GLU	-1	-0.737	-0.868	2.252	-22.525	-20.705	11.959	-6.442	-7.336	-0.089
62	B	1178	VAL	0	0.015	-0.001	4.837	0.116	0.162	-0.001	-0.002	-0.042	0.000
63	B	1179	LEU	0	-0.017	0.003	4.611	-0.090	-0.007	-0.001	-0.002	-0.079	0.000
64	B	1180	LEU	0	-0.025	-0.009	8.130	0.181	0.181	0.000	0.000	0.000	0.000
65	B	1181	ALA	0	0.014	0.008	11.896	0.034	0.034	0.000	0.000	0.000	0.000
66	B	1182	PRO	0	0.026	0.000	14.467	-0.010	-0.010	0.000	0.000	0.000	0.000
67	B	1183	GLU	-1	-0.629	-0.781	16.816	-0.229	-0.229	0.000	0.000	0.000	0.000
68	B	1184	LEU	0	-0.081	-0.050	14.905	0.012	0.012	0.000	0.000	0.000	0.000
69	B	1185	LEU	0	-0.026	-0.007	12.521	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	1186	GLU	-1	-0.902	-0.947	16.609	-0.104	-0.104	0.000	0.000	0.000	0.000
71	B	1187	ASN	0	-0.002	0.023	20.051	0.022	0.022	0.000	0.000	0.000	0.000
72	B	1188	GLY	0	0.063	0.014	20.564	-0.023	-0.023	0.000	0.000	0.000	0.000
73	B	1189	ALA	0	-0.028	-0.012	21.812	-0.006	-0.006	0.000	0.000	0.000	0.000
74	B	1190	PHE	0	-0.031	-0.025	16.258	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	1191	LEU	0	-0.029	-0.011	15.180	-0.036	-0.036	0.000	0.000	0.000	0.000
76	B	1192	ASP	-1	-0.903	-0.975	17.690	-0.218	-0.218	0.000	0.000	0.000	0.000
77	B	1193	GLU	-1	-0.927	-0.962	20.239	-0.265	-0.265	0.000	0.000	0.000	0.000
78	B	1194	PHE	0	0.018	-0.002	11.882	-0.011	-0.011	0.000	0.000	0.000	0.000
79	B	1195	ARG	1	0.916	0.959	14.727	0.263	0.263	0.000	0.000	0.000	0.000
80	B	1196	LYS	1	0.882	0.952	16.638	0.205	0.205	0.000	0.000	0.000	0.000
81	B	1197	ARG	1	0.883	0.931	18.230	0.330	0.330	0.000	0.000	0.000	0.000
82	B	1198	PHE	0	-0.031	-0.002	15.417	0.003	0.003	0.000	0.000	0.000	0.000
83	B	1199	PRO	0	0.037	0.038	11.385	-0.019	-0.019	0.000	0.000	0.000	0.000
84	B	1200	VAL	0	-0.004	-0.021	8.163	0.046	0.046	0.000	0.000	0.000	0.000
85	B	1201	MET	0	-0.009	0.017	5.861	0.272	0.272	0.000	0.000	0.000	0.000
86	B	1202	LEU	0	-0.019	-0.023	7.586	-0.126	-0.126	0.000	0.000	0.000	0.000
87	B	1203	SER	0	-0.039	-0.005	3.530	1.080	1.242	-0.001	-0.030	-0.130	0.000
88	B	1204	GLU	-1	-0.944	-0.974	6.444	-0.072	-0.072	0.000	0.000	0.000	0.000
89	B	1205	ALA	0	-0.021	-0.024	7.663	0.256	0.256	0.000	0.000	0.000	0.000
90	B	1206	PRO	0	-0.003	0.015	9.620	-0.088	-0.088	0.000	0.000	0.000	0.000
91	B	1207	PHE	0	0.007	0.002	10.569	0.002	0.002	0.000	0.000	0.000	0.000
92	B	1208	GLU	-1	-0.924	-0.966	14.250	-0.049	-0.049	0.000	0.000	0.000	0.000
93	B	1209	PRO	0	-0.089	-0.055	16.780	-0.013	-0.013	0.000	0.000	0.000	0.000
94	B	1210	GLU	-1	-0.843	-0.917	16.431	-0.150	-0.150	0.000	0.000	0.000	0.000
95	B	1211	GLY	0	0.050	0.030	18.425	-0.025	-0.025	0.000	0.000	0.000	0.000
96	B	1212	GLU	-1	-0.979	-0.993	20.627	-0.121	-0.121	0.000	0.000	0.000	0.000
97	B	1213	GLY	0	0.061	0.014	22.239	-0.017	-0.017	0.000	0.000	0.000	0.000
98	B	1214	PRO	0	0.016	0.000	22.060	0.007	0.007	0.000	0.000	0.000	0.000
99	B	1215	LEU	0	0.087	0.056	20.647	-0.021	-0.021	0.000	0.000	0.000	0.000
100	B	1216	ALA	0	-0.024	-0.016	19.023	-0.011	-0.011	0.000	0.000	0.000	0.000
101	B	1217	LEU	0	0.002	0.017	17.222	-0.042	-0.042	0.000	0.000	0.000	0.000
102	B	1218	ARG	1	0.803	0.908	16.056	0.106	0.106	0.000	0.000	0.000	0.000
103	B	1219	ARG	1	0.777	0.878	16.036	0.226	0.226	0.000	0.000	0.000	0.000
104	B	1220	ALA	0	0.059	0.006	12.508	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	1221	ARG	1	0.901	0.953	11.395	0.192	0.192	0.000	0.000	0.000	0.000
106	B	1222	GLY	0	0.063	0.004	11.833	-0.034	-0.034	0.000	0.000	0.000	0.000
107	B	1223	ALA	0	0.001	0.004	10.247	0.050	0.050	0.000	0.000	0.000	0.000
108	B	1224	LEU	0	-0.043	-0.010	7.164	0.014	0.014	0.000	0.000	0.000	0.000
109	B	1225	LEU	0	-0.009	0.031	7.833	0.139	0.139	0.000	0.000	0.000	0.000
110	B	1226	ALA	0	0.054	0.020	9.635	0.103	0.103	0.000	0.000	0.000	0.000
111	B	1227	TYR	0	-0.102	-0.089	1.980	3.277	1.308	9.482	-3.273	-4.240	0.016
112	B	1228	ALA	0	0.025	0.018	5.041	1.122	1.122	0.000	0.000	0.000	0.000
113	B	1229	GLN	0	-0.022	-0.027	6.104	0.109	0.109	0.000	0.000	0.000	0.000
114	B	1230	ARG	1	0.918	0.982	7.151	-1.122	-1.122	0.000	0.000	0.000	0.000
115	B	1231	THR	0	-0.093	-0.066	2.724	-2.950	-1.185	0.503	-0.810	-1.458	0.008
116	B	1232	GLN	0	0.020	0.008	5.210	-0.950	-0.950	0.000	0.000	0.000	0.000
117	B	1233	GLY	0	-0.086	-0.028	7.952	-0.059	-0.059	0.000	0.000	0.000	0.000
118	B	1234	GLY	0	0.032	0.004	10.672	-0.040	-0.040	0.000	0.000	0.000	0.000
119	B	1235	ALA	0	-0.015	0.004	11.530	0.003	0.003	0.000	0.000	0.000	0.000
120	B	1236	LEU	0	-0.005	-0.017	8.282	-0.025	-0.025	0.000	0.000	0.000	0.000
121	B	1237	SER	0	-0.006	0.003	12.148	0.037	0.037	0.000	0.000	0.000	0.000
122	B	1238	LEU	0	-0.019	-0.018	11.033	-0.070	-0.070	0.000	0.000	0.000	0.000
123	B	1239	GLN	0	0.032	0.031	14.647	0.046	0.046	0.000	0.000	0.000	0.000
124	B	1240	PRO	0	-0.015	-0.024	16.717	-0.013	-0.013	0.000	0.000	0.000	0.000
125	B	1241	PHE	0	-0.003	0.014	14.876	-0.007	-0.007	0.000	0.000	0.000	0.000
126	B	1242	ARG	1	0.959	0.996	17.614	0.343	0.343	0.000	0.000	0.000	0.000
127	B	1243	PHE	0	0.025	0.000	18.441	-0.030	-0.030	0.000	0.000	0.000	0.000
128	B	1244	TYR	0	-0.112	-0.105	16.955	0.010	0.010	0.000	0.000	0.000	0.000
129	B	1245	ASP	-1	-0.811	-0.920	21.628	-0.214	-0.214	0.000	0.000	0.000	0.000
130	B	1246	PRO	0	-0.045	-0.003	21.435	0.010	0.010	0.000	0.000	0.000	0.000
131	B	1247	GLY	0	-0.059	-0.076	24.108	0.008	0.008	0.000	0.000	0.000	0.000
132	B	1248	ALA	0	-0.017	0.015	27.109	0.013	0.013	0.000	0.000	0.000	0.000
133	B	1249	PHE	0	-0.035	-0.034	24.651	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	1250	MET	0	-0.023	0.009	27.899	0.000	0.000	0.000	0.000	0.000	0.000
135	B	1251	ARG	1	0.898	0.980	27.080	0.173	0.173	0.000	0.000	0.000	0.000
136	B	1252	LEU	0	0.001	-0.039	24.710	0.008	0.008	0.000	0.000	0.000	0.000
137	B	1253	PRO	0	0.017	0.030	24.209	-0.021	-0.021	0.000	0.000	0.000	0.000
138	B	1254	GLU	-1	-0.786	-0.891	20.668	-0.300	-0.300	0.000	0.000	0.000	0.000
139	B	1255	ALA	0	0.044	0.009	22.950	0.005	0.005	0.000	0.000	0.000	0.000
140	B	1256	THR	0	0.044	0.026	25.997	0.009	0.009	0.000	0.000	0.000	0.000
141	B	1257	LEU	0	0.020	0.011	21.189	0.008	0.008	0.000	0.000	0.000	0.000
142	B	1258	ARG	1	0.856	0.928	19.957	0.273	0.273	0.000	0.000	0.000	0.000
143	B	1259	ALA	0	-0.012	0.000	25.098	0.012	0.012	0.000	0.000	0.000	0.000
144	B	1260	LEU	0	-0.085	-0.071	28.396	0.013	0.013	0.000	0.000	0.000	0.000
145	B	1261	GLU	-1	-0.871	-0.923	26.383	-0.131	-0.131	0.000	0.000	0.000	0.000
146	B	1262	VAL	0	0.018	0.002	23.236	0.005	0.005	0.000	0.000	0.000	0.000
147	B	1263	PHE	0	-0.031	-0.027	19.730	0.000	0.000	0.000	0.000	0.000	0.000
148	B	1264	GLU	-1	-0.926	-0.968	18.329	-0.316	-0.316	0.000	0.000	0.000	0.000
149	B	1265	PRO	0	-0.036	-0.006	22.531	0.006	0.006	0.000	0.000	0.000	0.000
150	B	1266	LEU	0	-0.038	-0.008	25.479	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	1267	ARG	1	0.964	0.966	27.399	0.091	0.091	0.000	0.000	0.000	0.000
152	B	1268	GLY	0	-0.038	-0.006	28.630	0.005	0.005	0.000	0.000	0.000	0.000
153	B	1269	GLN	0	-0.059	-0.043	27.256	0.000	0.000	0.000	0.000	0.000	0.000
154	B	1270	ASP	-1	-0.843	-0.912	26.602	-0.120	-0.120	0.000	0.000	0.000	0.000
155	B	1271	THR	0	0.028	0.024	24.160	0.000	0.000	0.000	0.000	0.000	0.000
156	B	1272	LEU	0	-0.027	-0.001	27.212	0.006	0.006	0.000	0.000	0.000	0.000
157	B	1273	PHE	0	0.011	-0.013	21.304	0.000	0.000	0.000	0.000	0.000	0.000
158	B	1274	SER	0	0.013	0.007	25.410	0.005	0.005	0.000	0.000	0.000	0.000
159	B	1275	VAL	0	0.026	0.008	26.518	0.007	0.007	0.000	0.000	0.000	0.000
160	B	1276	LEU	0	-0.022	-0.019	27.622	0.008	0.008	0.000	0.000	0.000	0.000
161	B	1277	ASP	-1	-0.985	-0.983	24.452	-0.179	-0.179	0.000	0.000	0.000	0.000
162	B	1278	GLU	-1	-0.840	-0.911	26.593	-0.101	-0.101	0.000	0.000	0.000	0.000
163	B	1279	THR	0	-0.140	-0.078	23.692	0.002	0.002	0.000	0.000	0.000	0.000
164	B	1280	ARG	1	0.890	0.923	26.022	0.100	0.100	0.000	0.000	0.000	0.000
165	B	1281	THR	0	-0.038	-0.013	23.545	0.000	0.000	0.000	0.000	0.000	0.000
166	B	1282	ALA	0	-0.002	-0.017	17.902	-0.011	-0.011	0.000	0.000	0.000	0.000
167	B	1283	PRO	0	0.030	-0.001	19.201	-0.024	-0.024	0.000	0.000	0.000	0.000
168	B	1284	GLY	0	0.083	0.042	20.198	-0.014	-0.014	0.000	0.000	0.000	0.000
169	B	1285	ARG	1	0.842	0.939	18.749	0.233	0.233	0.000	0.000	0.000	0.000
170	B	1286	ARG	1	0.789	0.878	14.533	0.370	0.370	0.000	0.000	0.000	0.000
171	B	1287	LEU	0	-0.053	0.000	18.556	-0.018	-0.018	0.000	0.000	0.000	0.000
172	B	1288	LEU	0	0.015	-0.004	21.383	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	1289	GLN	0	0.045	0.019	16.874	-0.032	-0.032	0.000	0.000	0.000	0.000
174	B	1290	SER	0	-0.097	-0.068	19.382	-0.014	-0.014	0.000	0.000	0.000	0.000
175	B	1291	TRP	0	0.089	0.013	20.465	0.009	0.009	0.000	0.000	0.000	0.000
176	B	1292	LEU	0	-0.018	0.004	22.815	0.007	0.007	0.000	0.000	0.000	0.000
177	B	1293	ARG	1	0.830	0.951	16.121	0.429	0.429	0.000	0.000	0.000	0.000
178	B	1294	HIS	0	-0.134	-0.061	19.503	-0.037	-0.037	0.000	0.000	0.000	0.000
179	B	1295	PRO	0	0.067	0.041	23.714	0.012	0.012	0.000	0.000	0.000	0.000
180	B	1296	LEU	0	-0.012	-0.019	27.489	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	1297	LEU	0	-0.016	0.011	30.076	0.001	0.001	0.000	0.000	0.000	0.000
182	B	1298	ASP	-1	-0.883	-0.937	32.951	-0.118	-0.118	0.000	0.000	0.000	0.000
183	B	1299	ARG	1	0.922	0.956	34.868	0.086	0.086	0.000	0.000	0.000	0.000
184	B	1300	GLY	0	-0.019	-0.004	37.283	0.001	0.001	0.000	0.000	0.000	0.000
185	B	1301	PRO	0	-0.012	0.000	32.012	0.002	0.002	0.000	0.000	0.000	0.000
186	B	1302	LEU	0	0.064	0.035	32.567	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	1303	GLU	-1	-0.870	-0.932	34.455	-0.093	-0.093	0.000	0.000	0.000	0.000
188	B	1304	ALA	0	0.059	0.038	34.578	0.002	0.002	0.000	0.000	0.000	0.000
189	B	1305	ARG	1	0.872	0.947	26.928	0.174	0.174	0.000	0.000	0.000	0.000
190	B	1306	LEU	0	-0.026	-0.017	33.974	0.003	0.003	0.000	0.000	0.000	0.000
191	B	1307	ASP	-1	-0.855	-0.917	36.735	-0.084	-0.084	0.000	0.000	0.000	0.000
192	B	1308	ARG	1	0.924	0.959	33.217	0.109	0.109	0.000	0.000	0.000	0.000
193	B	1309	VAL	0	-0.057	-0.016	33.360	0.004	0.004	0.000	0.000	0.000	0.000
194	B	1310	GLU	-1	-0.907	-0.966	35.970	-0.074	-0.074	0.000	0.000	0.000	0.000
195	B	1311	GLY	0	0.029	0.012	38.780	0.005	0.005	0.000	0.000	0.000	0.000
196	B	1312	PHE	0	-0.009	-0.015	35.724	0.004	0.004	0.000	0.000	0.000	0.000
197	B	1313	VAL	0	-0.016	0.002	38.239	0.002	0.002	0.000	0.000	0.000	0.000
198	B	1314	ARG	1	0.884	0.953	40.547	0.072	0.072	0.000	0.000	0.000	0.000
199	B	1315	GLU	-1	-0.855	-0.916	41.553	-0.057	-0.057	0.000	0.000	0.000	0.000
200	B	1316	GLY	0	0.003	-0.006	41.652	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	1317	ALA	0	0.024	0.000	40.985	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	1318	LEU	0	0.049	0.034	39.273	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	1319	ARG	1	0.789	0.879	35.622	0.076	0.076	0.000	0.000	0.000	0.000
204	B	1320	GLU	-1	-0.931	-0.951	36.542	-0.063	-0.063	0.000	0.000	0.000	0.000
205	B	1321	GLY	0	0.008	0.001	37.544	0.000	0.000	0.000	0.000	0.000	0.000
206	B	1322	VAL	0	0.079	0.036	32.478	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	1323	ARG	1	0.923	0.985	30.846	0.098	0.098	0.000	0.000	0.000	0.000
208	B	1324	ARG	1	0.801	0.877	32.397	0.054	0.054	0.000	0.000	0.000	0.000
209	B	1325	LEU	0	-0.013	0.003	33.754	0.001	0.001	0.000	0.000	0.000	0.000
210	B	1326	LEU	0	0.005	-0.005	28.670	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	1327	TYR	0	0.006	0.018	28.373	-0.004	-0.004	0.000	0.000	0.000	0.000
212	B	1328	ARG	1	0.908	0.939	26.544	0.057	0.057	0.000	0.000	0.000	0.000
213	B	1329	LEU	0	-0.063	-0.009	25.794	0.005	0.005	0.000	0.000	0.000	0.000
214	B	1330	ALA	0	0.022	0.014	22.597	-0.011	-0.011	0.000	0.000	0.000	0.000
215	B	1331	ASP	-1	-0.646	-0.856	17.602	-0.301	-0.301	0.000	0.000	0.000	0.000
216	B	1332	LEU	0	0.031	-0.005	19.599	-0.019	-0.019	0.000	0.000	0.000	0.000
217	B	1333	GLU	-1	-0.826	-0.881	16.897	-0.334	-0.334	0.000	0.000	0.000	0.000
218	B	1334	ARG	1	0.789	0.941	12.168	0.496	0.496	0.000	0.000	0.000	0.000
219	B	1335	LEU	0	-0.075	-0.032	16.114	0.001	0.001	0.000	0.000	0.000	0.000
220	B	1336	ALA	0	0.051	0.016	18.220	0.008	0.008	0.000	0.000	0.000	0.000
221	B	1337	THR	0	-0.013	-0.028	13.428	0.016	0.016	0.000	0.000	0.000	0.000
222	B	1338	ARG	1	0.896	0.941	13.663	0.165	0.165	0.000	0.000	0.000	0.000
223	B	1339	LEU	0	-0.053	-0.022	15.876	0.044	0.044	0.000	0.000	0.000	0.000
224	B	1340	GLU	-1	-0.866	-0.894	17.488	-0.159	-0.159	0.000	0.000	0.000	0.000
225	B	1341	LEU	0	0.010	-0.003	11.342	0.003	0.003	0.000	0.000	0.000	0.000
226	B	1342	GLY	0	-0.062	-0.002	15.192	0.036	0.036	0.000	0.000	0.000	0.000
227	B	1343	ARG	1	0.942	0.958	9.237	-0.040	-0.040	0.000	0.000	0.000	0.000
228	B	1344	ALA	0	-0.041	-0.007	15.734	0.000	0.000	0.000	0.000	0.000	0.000
229	B	1345	SER	0	-0.033	-0.029	17.682	0.021	0.021	0.000	0.000	0.000	0.000
230	B	1346	PRO	0	0.096	0.024	19.471	-0.016	-0.016	0.000	0.000	0.000	0.000
231	B	1347	LYS	1	1.022	1.011	21.134	-0.033	-0.033	0.000	0.000	0.000	0.000
232	B	1348	ASP	-1	-0.840	-0.894	18.179	-0.076	-0.076	0.000	0.000	0.000	0.000
233	B	1349	LEU	0	0.035	0.013	21.533	-0.014	-0.014	0.000	0.000	0.000	0.000
234	B	1350	GLY	0	0.053	0.040	24.709	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	1351	ALA	0	-0.028	-0.016	23.308	-0.004	-0.004	0.000	0.000	0.000	0.000
236	B	1352	LEU	0	0.009	0.000	23.923	-0.006	-0.006	0.000	0.000	0.000	0.000
237	B	1353	ARG	1	0.957	0.992	25.679	0.013	0.013	0.000	0.000	0.000	0.000
238	B	1354	ARG	1	0.938	0.960	27.706	0.061	0.061	0.000	0.000	0.000	0.000
239	B	1355	SER	0	-0.084	-0.053	26.414	-0.006	-0.006	0.000	0.000	0.000	0.000
240	B	1356	LEU	0	-0.006	-0.013	28.302	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	1357	GLN	0	-0.010	-0.009	30.779	0.001	0.001	0.000	0.000	0.000	0.000
242	B	1358	ILE	0	0.011	0.026	30.479	0.001	0.001	0.000	0.000	0.000	0.000
243	B	1359	LEU	0	-0.043	-0.020	29.494	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	1360	PRO	0	-0.025	-0.017	33.119	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	1361	GLU	-1	-0.904	-0.948	36.477	-0.049	-0.049	0.000	0.000	0.000	0.000
246	B	1362	LEU	0	-0.021	-0.022	31.216	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	1363	ARG	1	0.923	0.971	35.789	0.062	0.062	0.000	0.000	0.000	0.000
248	B	1364	ALA	0	-0.034	-0.010	37.270	0.002	0.002	0.000	0.000	0.000	0.000
249	B	1365	LEU	0	-0.048	-0.017	38.170	0.002	0.002	0.000	0.000	0.000	0.000
250	B	1366	LEU	0	-0.057	-0.013	35.065	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	1367	GLY	0	0.104	0.051	39.514	0.002	0.002	0.000	0.000	0.000	0.000
252	B	1368	GLU	-1	-1.003	-1.000	39.044	-0.058	-0.058	0.000	0.000	0.000	0.000
253	B	1369	GLU	-1	-0.927	-0.983	39.208	-0.070	-0.070	0.000	0.000	0.000	0.000
254	B	1370	VAL	0	-0.073	-0.033	33.160	-0.005	-0.005	0.000	0.000	0.000	0.000
255	B	1371	GLY	0	0.011	0.010	33.708	-0.007	-0.007	0.000	0.000	0.000	0.000
256	B	1372	LEU	0	-0.070	-0.041	30.904	0.000	0.000	0.000	0.000	0.000	0.000
257	B	1373	PRO	0	0.035	0.010	29.942	0.007	0.007	0.000	0.000	0.000	0.000
258	B	1374	ASP	-1	-0.854	-0.924	33.101	-0.049	-0.049	0.000	0.000	0.000	0.000
259	B	1375	LEU	0	-0.037	-0.023	28.600	0.002	0.002	0.000	0.000	0.000	0.000
260	B	1376	SER	0	0.003	-0.006	33.035	0.003	0.003	0.000	0.000	0.000	0.000
261	B	1377	PRO	0	0.046	0.037	34.738	0.003	0.003	0.000	0.000	0.000	0.000
262	B	1378	LEU	0	-0.005	0.000	27.583	0.003	0.003	0.000	0.000	0.000	0.000
263	B	1379	LYS	1	0.908	0.958	31.748	0.037	0.037	0.000	0.000	0.000	0.000
264	B	1380	GLU	-1	-0.944	-0.991	33.010	-0.025	-0.025	0.000	0.000	0.000	0.000
265	B	1381	GLU	-1	-0.957	-0.973	32.770	-0.009	-0.009	0.000	0.000	0.000	0.000
266	B	1382	LEU	0	-0.054	-0.035	28.138	0.005	0.005	0.000	0.000	0.000	0.000
267	B	1383	GLU	-1	-0.900	-0.969	31.814	-0.021	-0.021	0.000	0.000	0.000	0.000
268	B	1384	ALA	0	-0.002	0.025	34.519	0.004	0.004	0.000	0.000	0.000	0.000
269	B	1385	ALA	0	-0.054	-0.028	32.250	0.004	0.004	0.000	0.000	0.000	0.000
270	B	1386	LEU	0	-0.053	-0.031	27.918	0.004	0.004	0.000	0.000	0.000	0.000
271	B	1387	VAL	0	0.048	0.030	30.953	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	1388	GLU	-1	-0.987	-1.008	30.877	0.002	0.002	0.000	0.000	0.000	0.000
273	B	1389	ASP	-1	-0.931	-0.957	29.388	0.005	0.005	0.000	0.000	0.000	0.000
274	B	1390	PRO	0	-0.066	-0.012	25.680	0.008	0.008	0.000	0.000	0.000	0.000
275	B	1391	PRO	0	0.003	-0.009	22.966	0.005	0.005	0.000	0.000	0.000	0.000
276	B	1498	ARG	1	0.942	0.977	31.904	-0.037	-0.037	0.000	0.000	0.000	0.000
277	B	1499	GLU	-1	-0.929	-0.974	29.953	0.054	0.054	0.000	0.000	0.000	0.000
278	B	1500	GLU	-1	-0.930	-0.972	25.282	0.101	0.101	0.000	0.000	0.000	0.000
279	B	1501	GLU	-1	-0.920	-0.978	27.778	0.053	0.053	0.000	0.000	0.000	0.000
280	B	1502	VAL	0	0.001	0.000	30.186	-0.006	-0.006	0.000	0.000	0.000	0.000
281	B	1503	PHE	0	-0.008	0.010	22.530	-0.008	-0.008	0.000	0.000	0.000	0.000
282	B	1504	LEU	0	-0.016	-0.029	23.537	-0.010	-0.010	0.000	0.000	0.000	0.000
283	B	1505	GLU	-1	-0.907	-0.946	26.414	0.015	0.015	0.000	0.000	0.000	0.000
284	B	1506	VAL	0	0.010	0.013	28.793	-0.008	-0.008	0.000	0.000	0.000	0.000
285	B	1507	ARG	1	0.979	0.992	20.273	-0.031	-0.031	0.000	0.000	0.000	0.000
286	B	1508	GLU	-1	-0.924	-0.944	25.448	-0.025	-0.025	0.000	0.000	0.000	0.000
287	B	1509	ARG	1	0.893	0.927	26.952	-0.006	-0.006	0.000	0.000	0.000	0.000
288	B	1510	ALA	0	0.064	0.024	25.989	-0.006	-0.006	0.000	0.000	0.000	0.000
289	B	1511	LYS	1	0.876	0.941	21.663	0.033	0.033	0.000	0.000	0.000	0.000
290	B	1512	ARG	1	0.896	0.970	24.930	0.013	0.013	0.000	0.000	0.000	0.000
291	B	1513	GLN	0	-0.060	-0.035	27.094	-0.004	-0.004	0.000	0.000	0.000	0.000
292	B	1514	ALA	0	0.001	0.012	22.050	-0.007	-0.007	0.000	0.000	0.000	0.000
293	B	1515	GLH	0	-0.016	-0.070	21.308	-0.023	-0.023	0.000	0.000	0.000	0.000
294	B	1516	ALA	0	0.060	0.037	24.468	-0.008	-0.008	0.000	0.000	0.000	0.000
295	B	1517	LEU	0	0.009	0.008	23.532	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	1518	ARG	1	0.883	0.942	15.649	0.276	0.276	0.000	0.000	0.000	0.000
297	B	1519	GLU	-1	-0.899	-0.945	22.446	-0.135	-0.135	0.000	0.000	0.000	0.000
298	B	1520	ALA	0	0.021	0.019	25.789	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	1521	ALA	0	0.031	0.005	21.721	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	1522	ARG	1	0.907	0.962	23.091	0.158	0.158	0.000	0.000	0.000	0.000
301	B	1523	ILE	0	-0.005	-0.001	24.022	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	1524	LEU	0	-0.065	-0.028	25.954	0.009	0.009	0.000	0.000	0.000	0.000
303	B	1525	ALA	0	0.018	0.001	23.154	0.005	0.005	0.000	0.000	0.000	0.000
304	B	1526	GLU	-1	-0.901	-0.956	25.299	-0.148	-0.148	0.000	0.000	0.000	0.000
305	B	1527	LEU	0	0.015	0.015	27.829	0.004	0.004	0.000	0.000	0.000	0.000
306	B	1528	ASP	-1	-0.733	-0.846	25.587	-0.153	-0.153	0.000	0.000	0.000	0.000
307	B	1529	VAL	0	0.029	0.008	25.352	0.005	0.005	0.000	0.000	0.000	0.000
308	B	1530	TYR	0	-0.010	-0.021	28.292	0.005	0.005	0.000	0.000	0.000	0.000
309	B	1531	ALA	0	-0.003	-0.004	31.630	0.008	0.008	0.000	0.000	0.000	0.000
310	B	1532	ALA	0	-0.042	-0.009	28.904	0.006	0.006	0.000	0.000	0.000	0.000
311	B	1533	LEU	0	0.023	0.001	29.128	0.006	0.006	0.000	0.000	0.000	0.000
312	B	1534	ALA	0	0.049	0.030	31.848	0.006	0.006	0.000	0.000	0.000	0.000
313	B	1535	GLU	-1	-0.851	-0.902	33.570	-0.074	-0.074	0.000	0.000	0.000	0.000
314	B	1536	VAL	0	0.074	0.043	31.326	0.006	0.006	0.000	0.000	0.000	0.000
315	B	1537	ALA	0	-0.029	-0.034	34.575	0.006	0.006	0.000	0.000	0.000	0.000
316	B	1538	VAL	0	-0.011	-0.008	37.028	0.005	0.005	0.000	0.000	0.000	0.000
317	B	1539	ARG	1	0.779	0.897	33.512	0.093	0.093	0.000	0.000	0.000	0.000
318	B	1540	TYR	0	-0.071	-0.061	33.791	0.003	0.003	0.000	0.000	0.000	0.000
319	B	1541	GLY	0	0.002	0.026	39.098	0.001	0.001	0.000	0.000	0.000	0.000
320	B	1542	TYR	0	-0.040	-0.013	34.142	-0.004	-0.004	0.000	0.000	0.000	0.000
321	B	1543	VAL	0	0.032	0.011	39.639	0.001	0.001	0.000	0.000	0.000	0.000
322	B	1544	ARG	1	0.781	0.882	39.826	0.084	0.084	0.000	0.000	0.000	0.000
323	B	1545	PRO	0	-0.018	0.009	37.486	0.004	0.004	0.000	0.000	0.000	0.000
324	B	1546	ARG	1	0.944	0.969	40.805	0.077	0.077	0.000	0.000	0.000	0.000
325	B	1547	PHE	0	0.034	0.017	36.659	0.001	0.001	0.000	0.000	0.000	0.000
326	B	1548	GLY	0	-0.034	-0.033	42.284	0.005	0.005	0.000	0.000	0.000	0.000
327	B	1549	ASP	-1	-0.882	-0.942	43.530	-0.083	-0.083	0.000	0.000	0.000	0.000
328	B	1550	ARG	1	0.908	0.947	45.479	0.066	0.066	0.000	0.000	0.000	0.000
329	B	1551	LEU	0	0.005	0.003	41.017	-0.002	-0.002	0.000	0.000	0.000	0.000
330	B	1552	GLN	0	-0.018	-0.017	44.435	0.004	0.004	0.000	0.000	0.000	0.000
331	B	1553	ILE	0	-0.037	-0.005	41.065	-0.002	-0.002	0.000	0.000	0.000	0.000
332	B	1554	ARG	1	0.947	1.004	44.975	0.060	0.060	0.000	0.000	0.000	0.000
333	B	1555	ALA	0	0.096	0.007	46.407	-0.001	-0.001	0.000	0.000	0.000	0.000
334	B	1556	GLY	0	0.010	0.000	42.484	-0.002	-0.002	0.000	0.000	0.000	0.000
335	B	1557	ARG	1	0.752	0.905	40.096	0.083	0.083	0.000	0.000	0.000	0.000
336	B	1558	HIS	0	0.077	0.022	33.529	-0.004	-0.004	0.000	0.000	0.000	0.000
337	B	1559	PRO	0	-0.031	0.000	33.287	0.003	0.003	0.000	0.000	0.000	0.000
338	B	1560	VAL	0	0.032	0.017	30.427	0.001	0.001	0.000	0.000	0.000	0.000
339	B	1561	VAL	0	-0.004	-0.016	33.111	0.004	0.004	0.000	0.000	0.000	0.000
340	B	1562	GLU	-1	-0.856	-0.941	35.959	-0.080	-0.080	0.000	0.000	0.000	0.000
341	B	1563	ARG	1	0.834	0.924	34.393	0.089	0.089	0.000	0.000	0.000	0.000
342	B	1564	ARG	1	0.873	0.928	31.423	0.097	0.097	0.000	0.000	0.000	0.000
343	B	1565	THR	0	-0.009	-0.003	37.793	0.004	0.004	0.000	0.000	0.000	0.000
344	B	1566	GLU	-1	-0.951	-0.953	41.480	-0.052	-0.052	0.000	0.000	0.000	0.000
345	B	1567	PHE	0	-0.005	0.014	40.348	-0.003	-0.003	0.000	0.000	0.000	0.000
346	B	1568	VAL	0	-0.002	-0.002	43.706	0.000	0.000	0.000	0.000	0.000	0.000
347	B	1569	PRO	0	0.007	0.029	44.575	-0.002	-0.002	0.000	0.000	0.000	0.000
348	B	1570	ASN	0	-0.016	-0.022	44.289	0.005	0.005	0.000	0.000	0.000	0.000
349	B	1571	ASP	-1	-0.810	-0.877	46.221	-0.064	-0.064	0.000	0.000	0.000	0.000
350	B	1572	LEU	0	-0.043	-0.028	43.093	-0.001	-0.001	0.000	0.000	0.000	0.000
351	B	1573	GLU	-1	-0.896	-0.940	46.665	-0.063	-0.063	0.000	0.000	0.000	0.000
352	B	1574	MET	0	-0.095	-0.026	42.414	0.000	0.000	0.000	0.000	0.000	0.000
353	B	1575	ALA	0	-0.013	-0.019	46.386	-0.002	-0.002	0.000	0.000	0.000	0.000
354	B	1576	HIS	1	0.837	0.930	43.406	0.088	0.088	0.000	0.000	0.000	0.000
355	B	1577	GLU	-1	-0.837	-0.922	45.510	-0.066	-0.066	0.000	0.000	0.000	0.000
356	B	1578	LEU	0	-0.013	0.015	45.158	-0.004	-0.004	0.000	0.000	0.000	0.000
357	B	1579	VAL	0	-0.028	-0.039	45.302	0.004	0.004	0.000	0.000	0.000	0.000
358	B	1580	LEU	0	0.024	0.024	45.461	-0.003	-0.003	0.000	0.000	0.000	0.000
359	B	1581	ILE	0	0.012	0.005	44.045	0.002	0.002	0.000	0.000	0.000	0.000
360	B	1582	THR	0	0.024	-0.006	46.268	0.000	0.000	0.000	0.000	0.000	0.000
361	B	1583	GLY	0	0.039	0.016	48.684	0.000	0.000	0.000	0.000	0.000	0.000
362	B	1584	PRO	0	-0.060	-0.016	48.686	-0.002	-0.002	0.000	0.000	0.000	0.000
363	B	1585	ASN	0	0.059	0.027	43.162	0.000	0.000	0.000	0.000	0.000	0.000
364	B	1586	MET	0	0.003	-0.011	43.380	0.003	0.003	0.000	0.000	0.000	0.000
365	B	1587	ALA	0	-0.004	-0.010	44.145	-0.001	-0.001	0.000	0.000	0.000	0.000
366	B	1588	GLY	0	0.072	0.040	42.484	0.001	0.001	0.000	0.000	0.000	0.000
367	B	1589	LYS	1	0.829	0.938	41.829	0.063	0.063	0.000	0.000	0.000	0.000
368	B	1590	SER	0	0.061	0.022	37.000	-0.004	-0.004	0.000	0.000	0.000	0.000
369	B	1591	THR	0	-0.030	-0.029	37.121	-0.005	-0.005	0.000	0.000	0.000	0.000
370	B	1592	PHE	0	0.042	0.035	38.201	-0.004	-0.004	0.000	0.000	0.000	0.000
371	B	1593	LEU	0	0.011	0.033	37.646	-0.002	-0.002	0.000	0.000	0.000	0.000
372	B	1594	ARG	1	0.941	0.980	32.576	0.113	0.113	0.000	0.000	0.000	0.000
373	B	1595	GLN	0	-0.022	-0.008	35.406	-0.004	-0.004	0.000	0.000	0.000	0.000
374	B	1596	THR	0	-0.003	-0.027	37.373	0.002	0.002	0.000	0.000	0.000	0.000
375	B	1597	ALA	0	0.006	0.010	33.179	-0.002	-0.002	0.000	0.000	0.000	0.000
376	B	1598	LEU	0	-0.026	-0.005	30.620	-0.004	-0.004	0.000	0.000	0.000	0.000
377	B	1599	ILE	0	0.061	0.034	33.284	-0.004	-0.004	0.000	0.000	0.000	0.000
378	B	1600	ALA	0	0.060	0.015	34.617	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	1601	LEU	0	-0.023	-0.020	27.540	-0.002	-0.002	0.000	0.000	0.000	0.000
380	B	1602	LEU	0	-0.015	-0.028	30.582	-0.004	-0.004	0.000	0.000	0.000	0.000
381	B	1603	ALA	0	0.030	0.019	32.387	0.000	0.000	0.000	0.000	0.000	0.000
382	B	1604	GLN	0	-0.052	-0.062	31.839	0.008	0.008	0.000	0.000	0.000	0.000
383	B	1605	VAL	0	-0.029	0.006	27.050	-0.008	-0.008	0.000	0.000	0.000	0.000
384	B	1606	GLY	0	-0.022	-0.009	29.720	-0.005	-0.005	0.000	0.000	0.000	0.000
385	B	1607	SER	0	-0.036	-0.029	31.757	0.000	0.000	0.000	0.000	0.000	0.000
386	B	1608	PHE	0	0.004	0.014	33.631	0.003	0.003	0.000	0.000	0.000	0.000
387	B	1609	VAL	0	0.016	0.022	35.688	-0.005	-0.005	0.000	0.000	0.000	0.000
388	B	1610	PRO	0	-0.051	-0.069	36.369	0.006	0.006	0.000	0.000	0.000	0.000
389	B	1611	ALA	0	0.008	-0.022	39.353	-0.001	-0.001	0.000	0.000	0.000	0.000
390	B	1612	GLU	-1	-0.903	-0.934	42.837	-0.057	-0.057	0.000	0.000	0.000	0.000
391	B	1613	GLU	-1	-0.954	-1.001	45.848	-0.064	-0.064	0.000	0.000	0.000	0.000
392	B	1614	ALA	0	0.004	-0.030	41.907	-0.002	-0.002	0.000	0.000	0.000	0.000
393	B	1615	HIS	0	-0.033	0.004	43.199	-0.004	-0.004	0.000	0.000	0.000	0.000
394	B	1616	LEU	0	0.030	0.039	37.593	0.000	0.000	0.000	0.000	0.000	0.000
395	B	1617	PRO	0	-0.006	0.009	39.772	0.002	0.002	0.000	0.000	0.000	0.000
396	B	1618	LEU	0	0.014	-0.016	36.137	-0.002	-0.002	0.000	0.000	0.000	0.000
397	B	1619	PHE	0	-0.011	0.003	35.004	-0.001	-0.001	0.000	0.000	0.000	0.000
398	B	1620	ASP	-1	-0.735	-0.842	33.891	-0.139	-0.139	0.000	0.000	0.000	0.000
399	B	1621	GLY	0	0.008	0.001	31.375	-0.013	-0.013	0.000	0.000	0.000	0.000
400	B	1622	ILE	0	-0.002	0.000	30.924	0.010	0.010	0.000	0.000	0.000	0.000
401	B	1623	TYR	0	0.015	0.019	30.676	-0.013	-0.013	0.000	0.000	0.000	0.000
402	B	1624	THR	0	-0.030	-0.028	30.362	0.007	0.007	0.000	0.000	0.000	0.000
403	B	1625	ARG	1	0.879	0.932	32.700	0.120	0.120	0.000	0.000	0.000	0.000
404	B	1626	ILE	0	-0.080	-0.048	32.401	0.009	0.009	0.000	0.000	0.000	0.000
405	B	1627	GLY	0	0.000	0.009	32.368	-0.006	-0.006	0.000	0.000	0.000	0.000
406	B	1628	ALA	0	0.082	0.050	30.450	-0.002	-0.002	0.000	0.000	0.000	0.000
407	B	1629	SER	0	-0.086	-0.043	32.141	0.002	0.002	0.000	0.000	0.000	0.000
408	B	1630	ASP	-1	-0.925	-0.974	32.294	-0.099	-0.099	0.000	0.000	0.000	0.000
409	B	1631	ASP	-1	-0.838	-0.881	33.167	-0.090	-0.090	0.000	0.000	0.000	0.000
410	B	1632	LEU	0	-0.045	-0.021	30.178	0.006	0.006	0.000	0.000	0.000	0.000
411	B	1633	ALA	0	-0.022	-0.001	30.339	-0.004	-0.004	0.000	0.000	0.000	0.000
412	B	1634	GLY	0	0.050	0.020	29.698	0.010	0.010	0.000	0.000	0.000	0.000
413	B	1635	GLY	0	-0.060	-0.028	29.196	-0.012	-0.012	0.000	0.000	0.000	0.000
414	B	1636	LYS	1	0.934	0.979	27.778	0.165	0.165	0.000	0.000	0.000	0.000
415	B	1637	SER	0	0.038	0.005	32.383	-0.001	-0.001	0.000	0.000	0.000	0.000
416	B	1638	THR	0	0.033	-0.025	33.445	-0.006	-0.006	0.000	0.000	0.000	0.000
417	B	1639	PHE	0	0.002	0.020	34.450	-0.006	-0.006	0.000	0.000	0.000	0.000
418	B	1640	MET	0	-0.031	-0.013	32.097	-0.001	-0.001	0.000	0.000	0.000	0.000
419	B	1641	VAL	0	0.021	0.005	29.713	-0.005	-0.005	0.000	0.000	0.000	0.000
420	B	1642	GLU	-1	-0.787	-0.914	32.133	-0.108	-0.108	0.000	0.000	0.000	0.000
421	B	1643	MET	0	-0.053	-0.021	34.250	0.000	0.000	0.000	0.000	0.000	0.000
422	B	1644	GLU	-1	-0.929	-0.974	30.710	-0.147	-0.147	0.000	0.000	0.000	0.000
423	B	1645	GLU	-1	-0.851	-0.915	30.291	-0.152	-0.152	0.000	0.000	0.000	0.000
424	B	1646	VAL	0	0.053	-0.032	32.288	-0.002	-0.002	0.000	0.000	0.000	0.000
425	B	1647	ALA	0	-0.052	-0.009	33.924	0.002	0.002	0.000	0.000	0.000	0.000
426	B	1648	LEU	0	0.016	0.001	28.478	0.001	0.001	0.000	0.000	0.000	0.000
427	B	1649	ILE	0	0.050	0.072	32.719	0.002	0.002	0.000	0.000	0.000	0.000
428	B	1650	LEU	0	-0.024	-0.012	34.667	0.003	0.003	0.000	0.000	0.000	0.000
429	B	1651	LYS	1	0.834	0.905	33.948	0.123	0.123	0.000	0.000	0.000	0.000
430	B	1652	GLU	-1	-0.959	-0.965	29.467	-0.184	-0.184	0.000	0.000	0.000	0.000
431	B	1653	ALA	0	-0.042	-0.004	34.150	0.001	0.001	0.000	0.000	0.000	0.000
432	B	1654	THR	0	-0.011	-0.003	36.464	0.007	0.007	0.000	0.000	0.000	0.000
433	B	1655	GLU	-1	-0.875	-0.942	38.951	-0.090	-0.090	0.000	0.000	0.000	0.000
434	B	1656	ASN	0	-0.029	-0.044	38.186	0.006	0.006	0.000	0.000	0.000	0.000
435	B	1657	SER	0	-0.062	-0.028	35.665	-0.004	-0.004	0.000	0.000	0.000	0.000
436	B	1658	LEU	0	-0.051	-0.011	35.635	0.006	0.006	0.000	0.000	0.000	0.000
437	B	1659	VAL	0	-0.006	-0.028	35.499	-0.008	-0.008	0.000	0.000	0.000	0.000
438	B	1660	LEU	0	-0.029	-0.006	34.471	0.007	0.007	0.000	0.000	0.000	0.000
439	B	1661	LEU	0	-0.030	-0.015	36.394	-0.005	-0.005	0.000	0.000	0.000	0.000
440	B	1662	ASP	-1	-0.887	-0.964	37.510	-0.089	-0.089	0.000	0.000	0.000	0.000
441	B	1663	GLU	-1	-0.904	-0.950	38.978	-0.077	-0.077	0.000	0.000	0.000	0.000
442	B	1664	VAL	0	-0.008	-0.003	38.274	-0.001	-0.001	0.000	0.000	0.000	0.000
443	B	1665	GLY	0	-0.018	-0.003	40.064	0.004	0.004	0.000	0.000	0.000	0.000
444	B	1666	ARG	1	0.890	0.961	36.403	0.098	0.098	0.000	0.000	0.000	0.000
445	B	1667	GLY	0	0.000	-0.015	40.847	-0.002	-0.002	0.000	0.000	0.000	0.000
446	B	1668	THR	0	-0.006	-0.011	41.704	-0.001	-0.001	0.000	0.000	0.000	0.000
447	B	1669	SER	0	-0.028	-0.006	44.443	0.002	0.002	0.000	0.000	0.000	0.000
448	B	1670	SER	0	0.005	-0.037	48.184	-0.002	-0.002	0.000	0.000	0.000	0.000
449	B	1671	LEU	0	0.023	0.026	49.934	-0.001	-0.001	0.000	0.000	0.000	0.000
450	B	1672	ASP	-1	-0.825	-0.918	46.471	-0.060	-0.060	0.000	0.000	0.000	0.000
451	B	1673	GLY	0	0.072	0.037	45.891	-0.003	-0.003	0.000	0.000	0.000	0.000
452	B	1674	VAL	0	-0.001	-0.022	46.835	-0.003	-0.003	0.000	0.000	0.000	0.000
453	B	1675	ALA	0	-0.075	-0.010	48.499	0.000	0.000	0.000	0.000	0.000	0.000
454	B	1676	ILE	0	-0.019	-0.020	42.372	-0.002	-0.002	0.000	0.000	0.000	0.000
455	B	1677	ALA	0	0.015	0.003	44.658	-0.003	-0.003	0.000	0.000	0.000	0.000
456	B	1678	THR	0	0.009	-0.015	45.697	-0.002	-0.002	0.000	0.000	0.000	0.000
457	B	1679	ALA	0	0.024	0.028	45.759	-0.001	-0.001	0.000	0.000	0.000	0.000
458	B	1680	VAL	0	-0.008	-0.006	40.745	-0.002	-0.002	0.000	0.000	0.000	0.000
459	B	1681	ALA	0	0.040	0.019	43.583	-0.003	-0.003	0.000	0.000	0.000	0.000
460	B	1682	GLU	-1	-0.875	-0.936	45.624	-0.065	-0.065	0.000	0.000	0.000	0.000
461	B	1683	ALA	0	-0.004	0.001	43.309	-0.001	-0.001	0.000	0.000	0.000	0.000
462	B	1684	LEU	0	-0.006	-0.013	39.271	-0.003	-0.003	0.000	0.000	0.000	0.000
463	B	1685	HIS	0	-0.026	-0.006	43.297	0.000	0.000	0.000	0.000	0.000	0.000
464	B	1686	GLU	-1	-0.957	-0.974	46.728	-0.066	-0.066	0.000	0.000	0.000	0.000
465	B	1687	ARG	1	0.768	0.891	38.878	0.101	0.101	0.000	0.000	0.000	0.000
466	B	1688	ARG	1	0.914	0.957	43.793	0.069	0.069	0.000	0.000	0.000	0.000
467	B	1689	ALA	0	0.047	0.033	39.981	-0.001	-0.001	0.000	0.000	0.000	0.000
468	B	1690	TYR	0	-0.027	-0.011	40.393	0.003	0.003	0.000	0.000	0.000	0.000
469	B	1691	THR	0	0.029	0.011	40.142	-0.007	-0.007	0.000	0.000	0.000	0.000
470	B	1692	LEU	0	-0.015	-0.005	40.325	0.005	0.005	0.000	0.000	0.000	0.000
471	B	1693	PHE	0	0.043	0.015	40.790	-0.004	-0.004	0.000	0.000	0.000	0.000
472	B	1694	ALA	0	0.002	-0.002	41.637	0.005	0.005	0.000	0.000	0.000	0.000
473	B	1695	THR	0	0.034	0.018	42.820	-0.002	-0.002	0.000	0.000	0.000	0.000
474	B	1696	HIS	0	0.022	-0.014	44.664	0.003	0.003	0.000	0.000	0.000	0.000
475	B	1697	TYR	0	-0.068	-0.007	46.537	0.002	0.002	0.000	0.000	0.000	0.000
476	B	1698	PHE	0	0.006	-0.015	49.730	-0.001	-0.001	0.000	0.000	0.000	0.000
477	B	1699	GLU	-1	-0.814	-0.922	51.707	-0.053	-0.053	0.000	0.000	0.000	0.000
478	B	1700	LEU	0	-0.017	-0.009	46.782	0.000	0.000	0.000	0.000	0.000	0.000
479	B	1701	THR	0	-0.114	-0.106	51.256	0.000	0.000	0.000	0.000	0.000	0.000
480	B	1702	ALA	0	-0.050	-0.021	52.750	0.001	0.001	0.000	0.000	0.000	0.000
481	B	1703	LEU	0	0.020	0.011	51.187	0.001	0.001	0.000	0.000	0.000	0.000
482	B	1704	GLY	0	-0.034	-0.020	54.868	-0.001	-0.001	0.000	0.000	0.000	0.000
483	B	1705	LEU	0	0.036	0.041	50.639	0.000	0.000	0.000	0.000	0.000	0.000
484	B	1706	PRO	0	-0.067	-0.049	53.401	0.000	0.000	0.000	0.000	0.000	0.000
485	B	1707	ARG	1	0.811	0.884	48.542	0.069	0.069	0.000	0.000	0.000	0.000
486	B	1708	LEU	0	0.016	0.045	49.527	-0.003	-0.003	0.000	0.000	0.000	0.000
487	B	1709	LYS	1	0.909	0.945	49.195	0.067	0.067	0.000	0.000	0.000	0.000
488	B	1710	ASN	0	0.013	0.057	50.296	-0.002	-0.002	0.000	0.000	0.000	0.000
489	B	1711	LEU	0	0.050	0.038	47.421	0.002	0.002	0.000	0.000	0.000	0.000
490	B	1712	HIS	0	-0.072	-0.002	49.524	0.000	0.000	0.000	0.000	0.000	0.000
491	B	1713	VAL	0	0.054	0.037	46.546	0.000	0.000	0.000	0.000	0.000	0.000
492	B	1714	ALA	0	0.019	-0.008	49.942	0.001	0.001	0.000	0.000	0.000	0.000
493	B	1715	ALA	0	0.063	0.031	51.396	-0.001	-0.001	0.000	0.000	0.000	0.000
494	B	1716	ARG	1	0.951	0.931	52.923	0.039	0.039	0.000	0.000	0.000	0.000
495	B	1717	GLU	-1	-0.948	-0.963	56.275	-0.035	-0.035	0.000	0.000	0.000	0.000
496	B	1718	GLU	-1	-0.959	-0.960	57.300	-0.035	-0.035	0.000	0.000	0.000	0.000
497	B	1719	ALA	0	-0.026	-0.015	59.081	0.001	0.001	0.000	0.000	0.000	0.000
498	B	1720	GLY	0	-0.016	0.004	55.586	0.001	0.001	0.000	0.000	0.000	0.000
499	B	1721	GLY	0	0.030	-0.003	55.812	0.000	0.000	0.000	0.000	0.000	0.000
500	B	1722	LEU	0	-0.067	-0.055	52.779	-0.001	-0.001	0.000	0.000	0.000	0.000
501	B	1723	VAL	0	-0.014	0.012	53.272	0.000	0.000	0.000	0.000	0.000	0.000
502	B	1724	PHE	0	0.020	-0.004	48.878	0.000	0.000	0.000	0.000	0.000	0.000
503	B	1725	TYR	0	-0.027	0.008	50.691	0.001	0.001	0.000	0.000	0.000	0.000
504	B	1726	HIS	0	-0.015	0.015	45.015	-0.002	-0.002	0.000	0.000	0.000	0.000
505	B	1727	GLN	0	0.024	-0.022	47.393	0.001	0.001	0.000	0.000	0.000	0.000
506	B	1728	VAL	0	-0.022	0.007	45.555	0.001	0.001	0.000	0.000	0.000	0.000
507	B	1729	LEU	0	-0.023	-0.010	48.892	0.001	0.001	0.000	0.000	0.000	0.000
508	B	1730	PRO	0	0.010	-0.007	52.334	-0.001	-0.001	0.000	0.000	0.000	0.000
509	B	1731	GLY	0	-0.004	0.001	53.607	0.002	0.002	0.000	0.000	0.000	0.000
510	B	1732	PRO	0	-0.005	-0.004	53.196	-0.001	-0.001	0.000	0.000	0.000	0.000
511	B	1733	ALA	0	0.026	0.004	52.980	0.002	0.002	0.000	0.000	0.000	0.000
512	B	1734	SER	0	-0.015	-0.005	54.765	0.000	0.000	0.000	0.000	0.000	0.000
513	B	1735	LYS	1	0.960	0.986	57.957	0.037	0.037	0.000	0.000	0.000	0.000
514	B	1736	SER	0	0.050	0.028	54.763	-0.002	-0.002	0.000	0.000	0.000	0.000
515	B	1737	TYR	0	0.040	-0.012	52.399	0.002	0.002	0.000	0.000	0.000	0.000
516	B	1738	GLY	0	0.036	0.031	51.395	0.000	0.000	0.000	0.000	0.000	0.000
517	B	1739	VAL	0	0.064	0.014	52.452	0.000	0.000	0.000	0.000	0.000	0.000
518	B	1740	GLU	-1	-0.869	-0.921	54.999	-0.037	-0.037	0.000	0.000	0.000	0.000
519	B	1741	VAL	0	0.033	0.027	48.446	0.001	0.001	0.000	0.000	0.000	0.000
520	B	1742	ALA	0	-0.011	-0.021	51.083	0.001	0.001	0.000	0.000	0.000	0.000
521	B	1743	ALA	0	-0.023	-0.034	52.058	0.001	0.001	0.000	0.000	0.000	0.000
522	B	1744	MET	0	-0.104	-0.051	51.438	0.001	0.001	0.000	0.000	0.000	0.000
523	B	1745	ALA	0	-0.014	0.002	49.066	0.000	0.000	0.000	0.000	0.000	0.000
524	B	1746	GLY	0	-0.019	-0.008	50.729	0.001	0.001	0.000	0.000	0.000	0.000
525	B	1747	LEU	0	-0.074	-0.012	52.110	0.002	0.002	0.000	0.000	0.000	0.000
526	B	1748	PRO	0	0.040	0.020	54.616	0.001	0.001	0.000	0.000	0.000	0.000
527	B	1749	LYS	1	1.017	0.993	57.975	0.025	0.025	0.000	0.000	0.000	0.000
528	B	1750	GLU	-1	-0.868	-0.931	60.895	-0.026	-0.026	0.000	0.000	0.000	0.000
529	B	1751	VAL	0	0.015	0.013	56.298	0.000	0.000	0.000	0.000	0.000	0.000
530	B	1752	VAL	0	0.038	0.021	57.046	-0.001	-0.001	0.000	0.000	0.000	0.000
531	B	1753	ALA	0	-0.005	0.015	58.890	-0.001	-0.001	0.000	0.000	0.000	0.000
532	B	1754	ARG	1	0.895	0.953	61.082	0.028	0.028	0.000	0.000	0.000	0.000
533	B	1755	ALA	0	0.039	0.018	57.377	0.000	0.000	0.000	0.000	0.000	0.000
534	B	1756	ARG	1	0.944	0.958	59.392	0.032	0.032	0.000	0.000	0.000	0.000
535	B	1757	ALA	0	-0.053	-0.021	61.047	0.000	0.000	0.000	0.000	0.000	0.000
536	B	1758	LEU	0	-0.036	-0.034	59.838	0.000	0.000	0.000	0.000	0.000	0.000
537	B	1759	LEU	0	0.022	0.030	57.955	0.000	0.000	0.000	0.000	0.000	0.000
538	B	1760	GLN	0	0.024	-0.001	60.527	-0.001	-0.001	0.000	0.000	0.000	0.000
539	B	1761	ALA	0	-0.102	-0.041	63.875	0.000	0.000	0.000	0.000	0.000	0.000
540	B	1762	MET	0	-0.063	-0.016	58.532	-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)