FMO DATABASE

FMODB ID: N9ZGQ

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	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	540
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10663570.664384
FMO2-HF: Nuclear repulsion	10457659.669266
FMO2-HF: Total energy	-205910.995118
FMO2-MP2: Total energy	-206523.125151

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.
-26.415	-21.03	26.151	-12.21	-19.321	-0.082

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 : -0.013 / q_NPA : -0.020

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	0.028	0.026	2.153	-0.469	0.976	1.856	-1.207	-2.093	0.005
4	B	1120	THR	0	-0.009	-0.005	2.209	-1.787	-0.892	4.207	-1.270	-3.832	-0.017
5	B	1121	LEU	0	-0.017	0.012	3.472	0.740	0.972	0.005	0.148	-0.384	0.000
6	B	1122	LEU	0	0.038	0.008	5.945	0.171	0.171	0.000	0.000	0.000	0.000
7	B	1123	GLN	0	-0.011	-0.003	7.387	-0.101	-0.101	0.000	0.000	0.000	0.000
8	B	1124	GLU	-1	-0.757	-0.904	10.955	-0.348	-0.348	0.000	0.000	0.000	0.000
9	B	1125	SER	0	-0.057	-0.023	12.243	-0.009	-0.009	0.000	0.000	0.000	0.000
10	B	1126	LEU	0	-0.067	-0.030	7.913	0.116	0.116	0.000	0.000	0.000	0.000
11	B	1127	LEU	0	-0.005	0.014	8.383	-0.162	-0.162	0.000	0.000	0.000	0.000
12	B	1128	PRO	0	-0.015	0.017	11.558	0.101	0.101	0.000	0.000	0.000	0.000
13	B	1129	ARG	1	0.860	0.888	14.438	0.196	0.196	0.000	0.000	0.000	0.000
14	B	1130	GLU	-1	-0.713	-0.821	14.717	-0.316	-0.316	0.000	0.000	0.000	0.000
15	B	1131	ALA	0	0.022	0.011	12.753	-0.025	-0.025	0.000	0.000	0.000	0.000
16	B	1132	ASN	0	-0.020	-0.019	6.154	0.023	0.023	0.000	0.000	0.000	0.000
17	B	1133	TYR	0	-0.012	-0.035	7.576	0.091	0.091	0.000	0.000	0.000	0.000
18	B	1134	LEU	0	0.014	0.028	2.271	-0.783	-0.613	1.092	-0.267	-0.995	0.001
19	B	1135	ALA	0	-0.007	-0.016	5.343	0.436	0.450	-0.001	0.000	-0.012	0.000
20	B	1136	ALA	0	-0.023	0.006	7.376	-0.164	-0.164	0.000	0.000	0.000	0.000
21	B	1137	ILE	0	0.008	0.001	9.926	0.095	0.095	0.000	0.000	0.000	0.000
22	B	1138	ALA	0	-0.004	-0.002	13.351	0.020	0.020	0.000	0.000	0.000	0.000
23	B	1139	THR	0	-0.028	-0.031	16.081	0.013	0.013	0.000	0.000	0.000	0.000
24	B	1140	GLY	0	0.043	0.002	19.939	0.010	0.010	0.000	0.000	0.000	0.000
25	B	1141	ASP	-1	-0.934	-0.961	22.869	-0.155	-0.155	0.000	0.000	0.000	0.000
26	B	1142	GLY	0	-0.009	-0.006	23.454	0.000	0.000	0.000	0.000	0.000	0.000
27	B	1143	TRP	0	-0.022	-0.018	18.621	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	1144	GLY	0	-0.008	0.005	17.526	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	1145	LEU	0	-0.020	-0.013	12.840	-0.029	-0.029	0.000	0.000	0.000	0.000
30	B	1146	ALA	0	-0.009	-0.003	12.165	0.055	0.055	0.000	0.000	0.000	0.000
31	B	1147	PHE	0	-0.008	-0.017	10.061	-0.113	-0.113	0.000	0.000	0.000	0.000
32	B	1148	LEU	0	0.012	0.000	6.747	0.139	0.139	0.000	0.000	0.000	0.000
33	B	1149	ASP	-1	-0.763	-0.839	7.280	-1.281	-1.281	0.000	0.000	0.000	0.000
34	B	1150	VAL	0	-0.027	-0.020	6.132	0.186	0.186	0.000	0.000	0.000	0.000
35	B	1151	SER	0	-0.035	-0.009	8.646	0.231	0.231	0.000	0.000	0.000	0.000
36	B	1152	THR	0	-0.033	-0.051	11.009	0.120	0.120	0.000	0.000	0.000	0.000
37	B	1153	GLY	0	0.070	0.050	11.893	0.092	0.092	0.000	0.000	0.000	0.000
38	B	1154	GLU	-1	-0.778	-0.853	12.953	-0.471	-0.471	0.000	0.000	0.000	0.000
39	B	1155	PHE	0	0.030	0.006	11.936	-0.105	-0.105	0.000	0.000	0.000	0.000
40	B	1156	LYS	1	0.832	0.910	13.505	0.624	0.624	0.000	0.000	0.000	0.000
41	B	1157	GLY	0	0.035	0.005	14.192	-0.072	-0.072	0.000	0.000	0.000	0.000
42	B	1158	THR	0	-0.048	-0.039	16.367	0.049	0.049	0.000	0.000	0.000	0.000
43	B	1159	VAL	0	0.006	0.007	18.501	-0.021	-0.021	0.000	0.000	0.000	0.000
44	B	1160	LEU	0	-0.013	0.002	18.766	0.024	0.024	0.000	0.000	0.000	0.000
45	B	1161	LYS	1	0.905	0.936	22.191	0.225	0.225	0.000	0.000	0.000	0.000
46	B	1162	SER	0	0.039	0.021	25.289	0.002	0.002	0.000	0.000	0.000	0.000
47	B	1163	LYS	1	0.846	0.910	21.025	0.231	0.231	0.000	0.000	0.000	0.000
48	B	1164	SER	0	0.005	-0.010	21.386	-0.027	-0.027	0.000	0.000	0.000	0.000
49	B	1165	ALA	0	0.070	0.042	22.157	-0.016	-0.016	0.000	0.000	0.000	0.000
50	B	1166	LEU	0	-0.018	0.005	15.968	-0.016	-0.016	0.000	0.000	0.000	0.000
51	B	1167	TYR	0	-0.013	-0.055	17.500	-0.054	-0.054	0.000	0.000	0.000	0.000
52	B	1168	ASP	-1	-0.825	-0.882	18.044	-0.309	-0.309	0.000	0.000	0.000	0.000
53	B	1169	GLU	-1	-0.744	-0.851	17.568	-0.395	-0.395	0.000	0.000	0.000	0.000
54	B	1170	LEU	0	-0.050	-0.023	11.744	-0.054	-0.054	0.000	0.000	0.000	0.000
55	B	1171	PHE	0	0.001	0.000	13.965	-0.066	-0.066	0.000	0.000	0.000	0.000
56	B	1172	ARG	1	0.822	0.892	16.108	0.277	0.277	0.000	0.000	0.000	0.000
57	B	1173	HIS	0	-0.046	-0.021	13.417	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	1174	ARG	1	0.837	0.935	10.853	0.598	0.598	0.000	0.000	0.000	0.000
59	B	1175	PRO	0	-0.009	0.011	7.812	-0.043	-0.043	0.000	0.000	0.000	0.000
60	B	1176	ALA	0	0.030	0.002	5.384	0.130	0.130	0.000	0.000	0.000	0.000
61	B	1177	GLU	-1	-0.809	-0.883	1.886	-24.728	-25.423	14.735	-6.656	-7.384	-0.088
62	B	1178	VAL	0	-0.012	-0.016	4.552	0.306	0.368	-0.001	-0.008	-0.053	0.000
63	B	1179	LEU	0	0.019	0.019	4.615	0.032	0.104	-0.001	-0.001	-0.069	0.000
64	B	1180	LEU	0	-0.037	-0.026	8.036	0.122	0.122	0.000	0.000	0.000	0.000
65	B	1181	ALA	0	0.030	0.021	11.822	0.058	0.058	0.000	0.000	0.000	0.000
66	B	1182	PRO	0	0.038	0.019	14.436	-0.006	-0.006	0.000	0.000	0.000	0.000
67	B	1183	GLU	-1	-0.666	-0.793	16.735	-0.224	-0.224	0.000	0.000	0.000	0.000
68	B	1184	LEU	0	-0.082	-0.053	15.483	0.013	0.013	0.000	0.000	0.000	0.000
69	B	1185	LEU	0	-0.028	-0.006	12.076	-0.019	-0.019	0.000	0.000	0.000	0.000
70	B	1186	GLU	-1	-0.895	-0.953	16.249	-0.079	-0.079	0.000	0.000	0.000	0.000
71	B	1187	ASN	0	-0.008	0.008	19.865	0.024	0.024	0.000	0.000	0.000	0.000
72	B	1188	GLY	0	0.052	0.011	19.919	-0.025	-0.025	0.000	0.000	0.000	0.000
73	B	1189	ALA	0	-0.018	-0.009	20.930	-0.010	-0.010	0.000	0.000	0.000	0.000
74	B	1190	PHE	0	0.000	0.000	15.901	0.000	0.000	0.000	0.000	0.000	0.000
75	B	1191	LEU	0	-0.010	0.011	13.958	-0.030	-0.030	0.000	0.000	0.000	0.000
76	B	1192	ASP	-1	-0.814	-0.895	17.030	-0.187	-0.187	0.000	0.000	0.000	0.000
77	B	1193	GLU	-1	-0.798	-0.850	19.614	-0.236	-0.236	0.000	0.000	0.000	0.000
78	B	1194	PHE	0	0.053	0.013	11.873	-0.011	-0.011	0.000	0.000	0.000	0.000
79	B	1195	ARG	1	0.853	0.896	13.566	0.222	0.222	0.000	0.000	0.000	0.000
80	B	1196	LYS	1	0.784	0.884	16.293	0.203	0.203	0.000	0.000	0.000	0.000
81	B	1197	ARG	1	0.880	0.927	17.853	0.330	0.330	0.000	0.000	0.000	0.000
82	B	1198	PHE	0	-0.024	0.002	15.300	-0.011	-0.011	0.000	0.000	0.000	0.000
83	B	1199	PRO	0	0.078	0.064	11.075	-0.031	-0.031	0.000	0.000	0.000	0.000
84	B	1200	VAL	0	-0.027	-0.030	7.771	0.084	0.084	0.000	0.000	0.000	0.000
85	B	1201	MET	0	-0.007	0.013	5.058	0.403	0.403	0.000	0.000	0.000	0.000
86	B	1202	LEU	0	-0.014	-0.010	7.142	-0.163	-0.163	0.000	0.000	0.000	0.000
87	B	1203	SER	0	-0.034	-0.028	3.154	0.746	1.275	0.003	-0.255	-0.277	0.000
88	B	1204	GLU	-1	-0.929	-0.960	6.242	0.055	0.055	0.000	0.000	0.000	0.000
89	B	1205	ALA	0	-0.022	-0.026	7.850	0.292	0.292	0.000	0.000	0.000	0.000
90	B	1206	PRO	0	0.004	0.016	9.816	-0.041	-0.041	0.000	0.000	0.000	0.000
91	B	1207	PHE	0	0.009	-0.014	10.601	-0.057	-0.057	0.000	0.000	0.000	0.000
92	B	1208	GLU	-1	-0.859	-0.936	14.439	-0.085	-0.085	0.000	0.000	0.000	0.000
93	B	1209	PRO	0	-0.048	-0.025	16.485	-0.024	-0.024	0.000	0.000	0.000	0.000
94	B	1210	GLU	-1	-0.753	-0.862	16.266	-0.231	-0.231	0.000	0.000	0.000	0.000
95	B	1211	GLY	0	0.026	0.019	18.580	-0.015	-0.015	0.000	0.000	0.000	0.000
96	B	1212	GLU	-1	-0.935	-0.962	21.174	-0.138	-0.138	0.000	0.000	0.000	0.000
97	B	1213	GLY	0	0.057	0.020	21.635	-0.024	-0.024	0.000	0.000	0.000	0.000
98	B	1214	PRO	0	0.024	-0.005	22.408	0.011	0.011	0.000	0.000	0.000	0.000
99	B	1215	LEU	0	0.026	0.021	21.161	-0.019	-0.019	0.000	0.000	0.000	0.000
100	B	1216	ALA	0	0.020	0.013	19.105	-0.010	-0.010	0.000	0.000	0.000	0.000
101	B	1217	LEU	0	-0.012	-0.005	17.191	-0.033	-0.033	0.000	0.000	0.000	0.000
102	B	1218	ARG	1	0.814	0.925	16.329	0.127	0.127	0.000	0.000	0.000	0.000
103	B	1219	ARG	1	0.779	0.868	16.190	0.204	0.204	0.000	0.000	0.000	0.000
104	B	1220	ALA	0	0.007	0.007	12.681	-0.012	-0.012	0.000	0.000	0.000	0.000
105	B	1221	ARG	1	0.741	0.848	11.533	0.199	0.199	0.000	0.000	0.000	0.000
106	B	1222	GLY	0	0.054	0.020	12.177	-0.029	-0.029	0.000	0.000	0.000	0.000
107	B	1223	ALA	0	0.007	0.013	9.922	0.031	0.031	0.000	0.000	0.000	0.000
108	B	1224	LEU	0	-0.039	-0.021	7.195	0.001	0.001	0.000	0.000	0.000	0.000
109	B	1225	LEU	0	-0.021	0.004	7.864	-0.017	-0.017	0.000	0.000	0.000	0.000
110	B	1226	ALA	0	0.030	0.011	9.913	0.047	0.047	0.000	0.000	0.000	0.000
111	B	1227	TYR	0	-0.046	-0.039	2.050	0.642	1.885	4.062	-2.136	-3.168	0.014
112	B	1228	ALA	0	0.050	0.017	5.711	0.370	0.370	0.000	0.000	0.000	0.000
113	B	1229	GLN	0	-0.037	-0.026	6.643	0.005	0.005	0.000	0.000	0.000	0.000
114	B	1230	ARG	1	0.848	0.940	6.198	-1.278	-1.278	0.000	0.000	0.000	0.000
115	B	1231	THR	0	-0.031	-0.032	2.858	-0.851	0.567	0.194	-0.558	-1.054	0.003
116	B	1232	GLN	0	0.004	0.016	5.407	-0.391	-0.391	0.000	0.000	0.000	0.000
117	B	1233	GLY	0	-0.021	-0.007	8.087	0.076	0.076	0.000	0.000	0.000	0.000
118	B	1234	GLY	0	-0.017	-0.015	10.738	0.001	0.001	0.000	0.000	0.000	0.000
119	B	1235	ALA	0	-0.014	0.000	12.181	-0.023	-0.023	0.000	0.000	0.000	0.000
120	B	1236	LEU	0	0.008	0.001	9.206	-0.037	-0.037	0.000	0.000	0.000	0.000
121	B	1237	SER	0	-0.037	-0.034	13.145	0.057	0.057	0.000	0.000	0.000	0.000
122	B	1238	LEU	0	-0.028	-0.022	10.865	-0.080	-0.080	0.000	0.000	0.000	0.000
123	B	1239	GLN	0	-0.053	-0.027	14.850	0.067	0.067	0.000	0.000	0.000	0.000
124	B	1240	PRO	0	-0.002	-0.019	17.116	-0.014	-0.014	0.000	0.000	0.000	0.000
125	B	1241	PHE	0	0.016	0.016	14.832	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	1242	ARG	1	0.900	0.964	17.884	0.385	0.385	0.000	0.000	0.000	0.000
127	B	1243	PHE	0	0.022	0.007	18.836	-0.032	-0.032	0.000	0.000	0.000	0.000
128	B	1244	TYR	0	-0.073	-0.071	17.427	0.005	0.005	0.000	0.000	0.000	0.000
129	B	1245	ASP	-1	-0.780	-0.879	22.323	-0.225	-0.225	0.000	0.000	0.000	0.000
130	B	1246	PRO	0	-0.012	-0.014	22.042	0.010	0.010	0.000	0.000	0.000	0.000
131	B	1247	GLY	0	0.000	0.009	24.762	0.009	0.009	0.000	0.000	0.000	0.000
132	B	1248	ALA	0	-0.050	-0.019	27.380	0.013	0.013	0.000	0.000	0.000	0.000
133	B	1249	PHE	0	-0.023	-0.012	24.415	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	1250	MET	0	-0.010	0.014	28.218	0.001	0.001	0.000	0.000	0.000	0.000
135	B	1251	ARG	1	0.845	0.930	27.442	0.159	0.159	0.000	0.000	0.000	0.000
136	B	1252	LEU	0	0.045	-0.002	25.427	0.012	0.012	0.000	0.000	0.000	0.000
137	B	1253	PRO	0	0.057	0.046	24.337	-0.021	-0.021	0.000	0.000	0.000	0.000
138	B	1254	GLU	-1	-0.784	-0.886	20.287	-0.310	-0.310	0.000	0.000	0.000	0.000
139	B	1255	ALA	0	-0.011	-0.006	22.854	0.008	0.008	0.000	0.000	0.000	0.000
140	B	1256	THR	0	0.018	-0.004	26.195	0.011	0.011	0.000	0.000	0.000	0.000
141	B	1257	LEU	0	0.003	-0.009	21.088	0.007	0.007	0.000	0.000	0.000	0.000
142	B	1258	ARG	1	0.762	0.865	19.027	0.284	0.284	0.000	0.000	0.000	0.000
143	B	1259	ALA	0	0.022	0.020	25.312	0.013	0.013	0.000	0.000	0.000	0.000
144	B	1260	LEU	0	-0.011	-0.025	28.397	0.015	0.015	0.000	0.000	0.000	0.000
145	B	1261	GLU	-1	-0.806	-0.863	26.525	-0.116	-0.116	0.000	0.000	0.000	0.000
146	B	1262	VAL	0	0.017	0.016	24.253	0.005	0.005	0.000	0.000	0.000	0.000
147	B	1263	PHE	0	0.006	-0.020	20.349	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	1264	GLU	-1	-0.848	-0.907	18.805	-0.304	-0.304	0.000	0.000	0.000	0.000
149	B	1265	PRO	0	-0.033	-0.008	22.548	0.006	0.006	0.000	0.000	0.000	0.000
150	B	1266	LEU	0	-0.021	-0.018	25.308	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	1267	ARG	1	0.867	0.922	27.570	0.085	0.085	0.000	0.000	0.000	0.000
152	B	1268	GLY	0	0.020	0.013	28.335	0.009	0.009	0.000	0.000	0.000	0.000
153	B	1269	GLN	0	-0.031	-0.015	27.012	0.003	0.003	0.000	0.000	0.000	0.000
154	B	1270	ASP	-1	-0.788	-0.849	26.516	-0.112	-0.112	0.000	0.000	0.000	0.000
155	B	1271	THR	0	-0.008	-0.006	24.351	0.000	0.000	0.000	0.000	0.000	0.000
156	B	1272	LEU	0	-0.012	-0.007	27.310	0.007	0.007	0.000	0.000	0.000	0.000
157	B	1273	PHE	0	-0.006	-0.012	20.662	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	1274	SER	0	-0.002	-0.030	25.538	0.001	0.001	0.000	0.000	0.000	0.000
159	B	1275	VAL	0	-0.006	0.000	26.931	0.008	0.008	0.000	0.000	0.000	0.000
160	B	1276	LEU	0	-0.001	-0.006	27.687	0.007	0.007	0.000	0.000	0.000	0.000
161	B	1277	ASP	-1	-0.829	-0.857	24.228	-0.184	-0.184	0.000	0.000	0.000	0.000
162	B	1278	GLU	-1	-0.734	-0.838	26.905	-0.086	-0.086	0.000	0.000	0.000	0.000
163	B	1279	THR	0	-0.095	-0.063	23.881	0.003	0.003	0.000	0.000	0.000	0.000
164	B	1280	ARG	1	0.827	0.891	26.601	0.099	0.099	0.000	0.000	0.000	0.000
165	B	1281	THR	0	-0.027	-0.021	23.990	0.001	0.001	0.000	0.000	0.000	0.000
166	B	1282	ALA	0	0.003	0.002	18.355	-0.010	-0.010	0.000	0.000	0.000	0.000
167	B	1283	PRO	0	0.029	0.007	19.643	-0.023	-0.023	0.000	0.000	0.000	0.000
168	B	1284	GLY	0	0.038	0.030	20.723	-0.012	-0.012	0.000	0.000	0.000	0.000
169	B	1285	ARG	1	0.729	0.823	19.358	0.216	0.216	0.000	0.000	0.000	0.000
170	B	1286	ARG	1	0.732	0.824	15.182	0.351	0.351	0.000	0.000	0.000	0.000
171	B	1287	LEU	0	-0.019	0.007	19.004	-0.013	-0.013	0.000	0.000	0.000	0.000
172	B	1288	LEU	0	0.033	0.015	22.067	0.000	0.000	0.000	0.000	0.000	0.000
173	B	1289	GLN	0	0.017	0.004	17.088	-0.033	-0.033	0.000	0.000	0.000	0.000
174	B	1290	SER	0	-0.040	-0.016	19.370	-0.014	-0.014	0.000	0.000	0.000	0.000
175	B	1291	TRP	0	0.009	-0.019	20.562	0.010	0.010	0.000	0.000	0.000	0.000
176	B	1292	LEU	0	-0.008	-0.004	23.324	0.008	0.008	0.000	0.000	0.000	0.000
177	B	1293	ARG	1	0.829	0.927	15.920	0.464	0.464	0.000	0.000	0.000	0.000
178	B	1294	HIS	0	-0.134	-0.052	20.196	-0.030	-0.030	0.000	0.000	0.000	0.000
179	B	1295	PRO	0	0.052	0.029	24.358	0.011	0.011	0.000	0.000	0.000	0.000
180	B	1296	LEU	0	-0.006	-0.008	28.051	-0.003	-0.003	0.000	0.000	0.000	0.000
181	B	1297	LEU	0	0.008	0.015	30.616	0.005	0.005	0.000	0.000	0.000	0.000
182	B	1298	ASP	-1	-0.872	-0.941	33.715	-0.125	-0.125	0.000	0.000	0.000	0.000
183	B	1299	ARG	1	0.850	0.898	35.652	0.086	0.086	0.000	0.000	0.000	0.000
184	B	1300	GLY	0	-0.009	0.005	37.814	0.000	0.000	0.000	0.000	0.000	0.000
185	B	1301	PRO	0	0.035	0.001	32.369	0.002	0.002	0.000	0.000	0.000	0.000
186	B	1302	LEU	0	-0.006	0.023	32.822	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	1303	GLU	-1	-0.825	-0.905	35.155	-0.091	-0.091	0.000	0.000	0.000	0.000
188	B	1304	ALA	0	0.040	0.025	35.370	0.002	0.002	0.000	0.000	0.000	0.000
189	B	1305	ARG	1	0.857	0.928	26.965	0.181	0.181	0.000	0.000	0.000	0.000
190	B	1306	LEU	0	-0.001	0.003	34.115	0.003	0.003	0.000	0.000	0.000	0.000
191	B	1307	ASP	-1	-0.787	-0.874	36.949	-0.084	-0.084	0.000	0.000	0.000	0.000
192	B	1308	ARG	1	0.906	0.966	32.831	0.119	0.119	0.000	0.000	0.000	0.000
193	B	1309	VAL	0	-0.036	-0.011	33.923	0.002	0.002	0.000	0.000	0.000	0.000
194	B	1310	GLU	-1	-0.794	-0.886	36.477	-0.072	-0.072	0.000	0.000	0.000	0.000
195	B	1311	GLY	0	0.010	0.015	39.751	0.005	0.005	0.000	0.000	0.000	0.000
196	B	1312	PHE	0	0.008	0.000	34.599	0.004	0.004	0.000	0.000	0.000	0.000
197	B	1313	VAL	0	-0.041	-0.005	38.674	0.003	0.003	0.000	0.000	0.000	0.000
198	B	1314	ARG	1	0.826	0.895	40.707	0.072	0.072	0.000	0.000	0.000	0.000
199	B	1315	GLU	-1	-0.900	-0.933	41.982	-0.056	-0.056	0.000	0.000	0.000	0.000
200	B	1316	GLY	0	-0.003	-0.013	41.913	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	1317	ALA	0	0.013	-0.003	41.598	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	1318	LEU	0	0.035	0.029	39.176	0.000	0.000	0.000	0.000	0.000	0.000
203	B	1319	ARG	1	0.799	0.887	36.294	0.074	0.074	0.000	0.000	0.000	0.000
204	B	1320	GLU	-1	-0.825	-0.894	37.018	-0.061	-0.061	0.000	0.000	0.000	0.000
205	B	1321	GLY	0	-0.016	0.004	38.185	0.001	0.001	0.000	0.000	0.000	0.000
206	B	1322	VAL	0	0.032	0.007	33.386	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	1323	ARG	1	0.798	0.878	30.379	0.102	0.102	0.000	0.000	0.000	0.000
208	B	1324	ARG	1	0.776	0.864	32.945	0.055	0.055	0.000	0.000	0.000	0.000
209	B	1325	LEU	0	0.005	0.010	33.688	0.000	0.000	0.000	0.000	0.000	0.000
210	B	1326	LEU	0	0.013	0.000	28.552	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	1327	TYR	0	0.018	0.021	28.439	-0.004	-0.004	0.000	0.000	0.000	0.000
212	B	1328	ARG	1	0.914	0.942	26.753	0.054	0.054	0.000	0.000	0.000	0.000
213	B	1329	LEU	0	0.000	0.029	26.533	0.008	0.008	0.000	0.000	0.000	0.000
214	B	1330	ALA	0	-0.002	0.004	22.934	-0.009	-0.009	0.000	0.000	0.000	0.000
215	B	1331	ASP	-1	-0.727	-0.854	18.000	-0.304	-0.304	0.000	0.000	0.000	0.000
216	B	1332	LEU	0	0.007	-0.008	19.864	-0.012	-0.012	0.000	0.000	0.000	0.000
217	B	1333	GLU	-1	-0.798	-0.875	16.914	-0.359	-0.359	0.000	0.000	0.000	0.000
218	B	1334	ARG	1	0.810	0.910	13.484	0.454	0.454	0.000	0.000	0.000	0.000
219	B	1335	LEU	0	-0.061	-0.025	16.482	0.003	0.003	0.000	0.000	0.000	0.000
220	B	1336	ALA	0	0.016	0.005	19.214	0.014	0.014	0.000	0.000	0.000	0.000
221	B	1337	THR	0	-0.002	-0.012	13.450	0.012	0.012	0.000	0.000	0.000	0.000
222	B	1338	ARG	1	0.816	0.872	13.855	0.177	0.177	0.000	0.000	0.000	0.000
223	B	1339	LEU	0	-0.048	-0.020	16.543	0.040	0.040	0.000	0.000	0.000	0.000
224	B	1340	GLU	-1	-0.777	-0.814	17.622	-0.227	-0.227	0.000	0.000	0.000	0.000
225	B	1341	LEU	0	-0.020	-0.010	12.091	0.010	0.010	0.000	0.000	0.000	0.000
226	B	1342	GLY	0	-0.036	-0.003	15.896	0.025	0.025	0.000	0.000	0.000	0.000
227	B	1343	ARG	1	0.848	0.918	10.730	0.068	0.068	0.000	0.000	0.000	0.000
228	B	1344	ALA	0	-0.007	0.016	16.375	0.004	0.004	0.000	0.000	0.000	0.000
229	B	1345	SER	0	0.005	-0.033	18.932	0.026	0.026	0.000	0.000	0.000	0.000
230	B	1346	PRO	0	0.084	0.020	20.627	-0.014	-0.014	0.000	0.000	0.000	0.000
231	B	1347	LYS	1	0.898	0.948	21.816	-0.023	-0.023	0.000	0.000	0.000	0.000
232	B	1348	ASP	-1	-0.783	-0.825	19.278	-0.094	-0.094	0.000	0.000	0.000	0.000
233	B	1349	LEU	0	0.027	0.014	22.324	-0.011	-0.011	0.000	0.000	0.000	0.000
234	B	1350	GLY	0	0.042	0.032	25.571	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	1351	ALA	0	-0.003	-0.004	23.881	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	1352	LEU	0	0.000	0.003	24.764	-0.008	-0.008	0.000	0.000	0.000	0.000
237	B	1353	ARG	1	0.829	0.922	26.571	0.020	0.020	0.000	0.000	0.000	0.000
238	B	1354	ARG	1	0.881	0.926	28.194	0.072	0.072	0.000	0.000	0.000	0.000
239	B	1355	SER	0	-0.052	-0.035	26.975	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	1356	LEU	0	-0.011	-0.020	28.825	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	1357	GLN	0	-0.053	-0.048	31.221	0.001	0.001	0.000	0.000	0.000	0.000
242	B	1358	ILE	0	0.011	0.023	32.138	0.001	0.001	0.000	0.000	0.000	0.000
243	B	1359	LEU	0	-0.040	-0.002	30.219	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	1360	PRO	0	0.019	-0.007	33.297	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	1361	GLU	-1	-0.885	-0.940	36.614	-0.053	-0.053	0.000	0.000	0.000	0.000
246	B	1362	LEU	0	-0.023	-0.026	31.575	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	1363	ARG	1	0.806	0.882	35.790	0.071	0.071	0.000	0.000	0.000	0.000
248	B	1364	ALA	0	-0.026	-0.005	37.372	0.001	0.001	0.000	0.000	0.000	0.000
249	B	1365	LEU	0	-0.057	-0.019	38.051	0.002	0.002	0.000	0.000	0.000	0.000
250	B	1366	LEU	0	-0.041	-0.017	36.454	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	1367	GLY	0	0.036	0.031	39.745	0.002	0.002	0.000	0.000	0.000	0.000
252	B	1368	GLU	-1	-0.864	-0.937	39.368	-0.067	-0.067	0.000	0.000	0.000	0.000
253	B	1369	GLU	-1	-0.940	-0.972	39.024	-0.074	-0.074	0.000	0.000	0.000	0.000
254	B	1370	VAL	0	-0.068	-0.028	33.500	-0.005	-0.005	0.000	0.000	0.000	0.000
255	B	1371	GLY	0	0.015	0.010	34.156	-0.007	-0.007	0.000	0.000	0.000	0.000
256	B	1372	LEU	0	-0.031	-0.015	31.278	-0.003	-0.003	0.000	0.000	0.000	0.000
257	B	1373	PRO	0	0.010	0.004	30.091	0.008	0.008	0.000	0.000	0.000	0.000
258	B	1374	ASP	-1	-0.840	-0.883	33.326	-0.060	-0.060	0.000	0.000	0.000	0.000
259	B	1375	LEU	0	-0.024	-0.028	29.349	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	1376	SER	0	0.002	-0.013	33.569	0.003	0.003	0.000	0.000	0.000	0.000
261	B	1377	PRO	0	0.016	0.008	35.610	0.003	0.003	0.000	0.000	0.000	0.000
262	B	1378	LEU	0	-0.029	-0.007	28.437	0.003	0.003	0.000	0.000	0.000	0.000
263	B	1379	LYS	1	0.785	0.862	32.789	0.044	0.044	0.000	0.000	0.000	0.000
264	B	1380	GLU	-1	-0.806	-0.903	33.938	-0.037	-0.037	0.000	0.000	0.000	0.000
265	B	1381	GLU	-1	-0.870	-0.924	34.048	-0.025	-0.025	0.000	0.000	0.000	0.000
266	B	1382	LEU	0	-0.050	-0.032	28.770	0.005	0.005	0.000	0.000	0.000	0.000
267	B	1383	GLU	-1	-0.829	-0.906	32.645	-0.032	-0.032	0.000	0.000	0.000	0.000
268	B	1384	ALA	0	-0.033	0.000	35.587	0.004	0.004	0.000	0.000	0.000	0.000
269	B	1385	ALA	0	-0.033	-0.011	33.543	0.005	0.005	0.000	0.000	0.000	0.000
270	B	1386	LEU	0	-0.045	-0.025	28.735	0.003	0.003	0.000	0.000	0.000	0.000
271	B	1387	VAL	0	0.046	0.026	31.516	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	1388	GLU	-1	-0.891	-0.941	32.026	-0.005	-0.005	0.000	0.000	0.000	0.000
273	B	1389	ASP	-1	-0.846	-0.916	28.383	0.004	0.004	0.000	0.000	0.000	0.000
274	B	1390	PRO	0	0.005	0.015	26.622	0.008	0.008	0.000	0.000	0.000	0.000
275	B	1391	PRO	0	-0.054	-0.029	24.542	0.009	0.009	0.000	0.000	0.000	0.000
276	B	1498	ARG	1	0.834	0.891	32.847	-0.016	-0.016	0.000	0.000	0.000	0.000
277	B	1499	GLU	-1	-0.941	-0.970	30.427	0.033	0.033	0.000	0.000	0.000	0.000
278	B	1500	GLU	-1	-0.923	-0.968	25.011	0.064	0.064	0.000	0.000	0.000	0.000
279	B	1501	GLU	-1	-0.845	-0.919	28.207	0.026	0.026	0.000	0.000	0.000	0.000
280	B	1502	VAL	0	0.003	0.005	30.553	-0.007	-0.007	0.000	0.000	0.000	0.000
281	B	1503	PHE	0	0.010	0.003	22.673	-0.008	-0.008	0.000	0.000	0.000	0.000
282	B	1504	LEU	0	-0.004	-0.009	24.028	-0.011	-0.011	0.000	0.000	0.000	0.000
283	B	1505	GLU	-1	-0.833	-0.895	27.241	-0.009	-0.009	0.000	0.000	0.000	0.000
284	B	1506	VAL	0	0.012	0.008	29.540	-0.008	-0.008	0.000	0.000	0.000	0.000
285	B	1507	ARG	1	0.892	0.945	20.813	0.011	0.011	0.000	0.000	0.000	0.000
286	B	1508	GLU	-1	-0.855	-0.907	26.277	-0.066	-0.066	0.000	0.000	0.000	0.000
287	B	1509	ARG	1	0.755	0.851	27.769	0.011	0.011	0.000	0.000	0.000	0.000
288	B	1510	ALA	0	0.041	0.017	26.983	-0.006	-0.006	0.000	0.000	0.000	0.000
289	B	1511	LYS	1	0.830	0.897	22.611	0.059	0.059	0.000	0.000	0.000	0.000
290	B	1512	ARG	1	0.899	0.951	25.374	0.032	0.032	0.000	0.000	0.000	0.000
291	B	1513	GLN	0	0.027	0.021	27.417	-0.006	-0.006	0.000	0.000	0.000	0.000
292	B	1514	ALA	0	0.004	0.014	21.981	-0.007	-0.007	0.000	0.000	0.000	0.000
293	B	1515	GLH	0	-0.014	-0.053	21.443	-0.018	-0.018	0.000	0.000	0.000	0.000
294	B	1516	ALA	0	0.042	0.033	24.623	-0.006	-0.006	0.000	0.000	0.000	0.000
295	B	1517	LEU	0	-0.005	-0.002	23.892	0.000	0.000	0.000	0.000	0.000	0.000
296	B	1518	ARG	1	0.803	0.863	16.109	0.299	0.299	0.000	0.000	0.000	0.000
297	B	1519	GLU	-1	-0.771	-0.847	22.925	-0.162	-0.162	0.000	0.000	0.000	0.000
298	B	1520	ALA	0	0.008	0.001	26.205	0.001	0.001	0.000	0.000	0.000	0.000
299	B	1521	ALA	0	-0.015	-0.013	22.179	0.001	0.001	0.000	0.000	0.000	0.000
300	B	1522	ARG	1	0.801	0.877	23.859	0.159	0.159	0.000	0.000	0.000	0.000
301	B	1523	ILE	0	0.005	0.002	24.687	0.000	0.000	0.000	0.000	0.000	0.000
302	B	1524	LEU	0	-0.024	-0.020	26.737	0.007	0.007	0.000	0.000	0.000	0.000
303	B	1525	ALA	0	0.008	0.007	23.510	0.004	0.004	0.000	0.000	0.000	0.000
304	B	1526	GLU	-1	-0.817	-0.913	25.475	-0.146	-0.146	0.000	0.000	0.000	0.000
305	B	1527	LEU	0	-0.013	-0.001	28.195	0.006	0.006	0.000	0.000	0.000	0.000
306	B	1528	ASP	-1	-0.725	-0.828	26.296	-0.144	-0.144	0.000	0.000	0.000	0.000
307	B	1529	VAL	0	-0.016	0.004	25.429	0.005	0.005	0.000	0.000	0.000	0.000
308	B	1530	TYR	0	-0.070	-0.066	28.407	0.006	0.006	0.000	0.000	0.000	0.000
309	B	1531	ALA	0	0.022	0.009	32.012	0.007	0.007	0.000	0.000	0.000	0.000
310	B	1532	ALA	0	-0.013	-0.009	29.347	0.008	0.008	0.000	0.000	0.000	0.000
311	B	1533	LEU	0	0.010	-0.002	29.424	0.005	0.005	0.000	0.000	0.000	0.000
312	B	1534	ALA	0	0.015	0.011	32.458	0.006	0.006	0.000	0.000	0.000	0.000
313	B	1535	GLU	-1	-0.819	-0.892	34.070	-0.071	-0.071	0.000	0.000	0.000	0.000
314	B	1536	VAL	0	-0.003	-0.002	31.588	0.006	0.006	0.000	0.000	0.000	0.000
315	B	1537	ALA	0	-0.016	-0.013	34.958	0.005	0.005	0.000	0.000	0.000	0.000
316	B	1538	VAL	0	-0.015	-0.010	37.590	0.005	0.005	0.000	0.000	0.000	0.000
317	B	1539	ARG	1	0.750	0.863	33.520	0.088	0.088	0.000	0.000	0.000	0.000
318	B	1540	TYR	0	-0.018	-0.018	33.569	0.006	0.006	0.000	0.000	0.000	0.000
319	B	1541	GLY	0	0.023	0.031	39.532	0.001	0.001	0.000	0.000	0.000	0.000
320	B	1542	TYR	0	-0.103	-0.055	34.882	-0.003	-0.003	0.000	0.000	0.000	0.000
321	B	1543	VAL	0	0.016	0.002	40.263	0.001	0.001	0.000	0.000	0.000	0.000
322	B	1544	ARG	1	0.703	0.808	39.935	0.085	0.085	0.000	0.000	0.000	0.000
323	B	1545	PRO	0	0.009	0.022	37.795	0.004	0.004	0.000	0.000	0.000	0.000
324	B	1546	ARG	1	0.930	0.959	41.090	0.078	0.078	0.000	0.000	0.000	0.000
325	B	1547	PHE	0	0.034	0.018	36.774	0.002	0.002	0.000	0.000	0.000	0.000
326	B	1548	GLY	0	-0.005	-0.007	42.486	0.005	0.005	0.000	0.000	0.000	0.000
327	B	1549	ASP	-1	-0.834	-0.907	43.847	-0.078	-0.078	0.000	0.000	0.000	0.000
328	B	1550	ARG	1	0.903	0.966	45.639	0.065	0.065	0.000	0.000	0.000	0.000
329	B	1551	LEU	0	0.014	0.022	40.713	-0.002	-0.002	0.000	0.000	0.000	0.000
330	B	1552	GLN	0	-0.080	-0.062	44.341	0.003	0.003	0.000	0.000	0.000	0.000
331	B	1553	ILE	0	-0.014	-0.004	41.002	-0.003	-0.003	0.000	0.000	0.000	0.000
332	B	1554	ARG	1	0.799	0.877	45.304	0.060	0.060	0.000	0.000	0.000	0.000
333	B	1555	ALA	0	0.061	-0.004	46.329	-0.002	-0.002	0.000	0.000	0.000	0.000
334	B	1556	GLY	0	-0.014	0.000	42.815	-0.002	-0.002	0.000	0.000	0.000	0.000
335	B	1557	ARG	1	0.798	0.867	40.545	0.077	0.077	0.000	0.000	0.000	0.000
336	B	1558	HIS	0	0.077	0.027	33.113	-0.005	-0.005	0.000	0.000	0.000	0.000
337	B	1559	PRO	0	0.009	0.016	33.427	0.003	0.003	0.000	0.000	0.000	0.000
338	B	1560	VAL	0	0.001	0.003	30.702	0.002	0.002	0.000	0.000	0.000	0.000
339	B	1561	VAL	0	0.003	-0.008	33.235	0.004	0.004	0.000	0.000	0.000	0.000
340	B	1562	GLU	-1	-0.747	-0.863	36.345	-0.076	-0.076	0.000	0.000	0.000	0.000
341	B	1563	ARG	1	0.799	0.909	34.637	0.084	0.084	0.000	0.000	0.000	0.000
342	B	1564	ARG	1	0.779	0.879	31.610	0.080	0.080	0.000	0.000	0.000	0.000
343	B	1565	THR	0	-0.026	-0.007	37.599	0.004	0.004	0.000	0.000	0.000	0.000
344	B	1566	GLU	-1	-0.922	-0.953	41.363	-0.047	-0.047	0.000	0.000	0.000	0.000
345	B	1567	PHE	0	-0.030	-0.025	39.900	-0.003	-0.003	0.000	0.000	0.000	0.000
346	B	1568	VAL	0	0.022	0.011	43.479	0.000	0.000	0.000	0.000	0.000	0.000
347	B	1569	PRO	0	-0.007	0.014	45.044	-0.002	-0.002	0.000	0.000	0.000	0.000
348	B	1570	ASN	0	-0.057	-0.038	44.629	0.004	0.004	0.000	0.000	0.000	0.000
349	B	1571	ASP	-1	-0.818	-0.900	45.858	-0.062	-0.062	0.000	0.000	0.000	0.000
350	B	1572	LEU	0	-0.029	-0.021	42.877	0.000	0.000	0.000	0.000	0.000	0.000
351	B	1573	GLU	-1	-0.850	-0.910	46.862	-0.061	-0.061	0.000	0.000	0.000	0.000
352	B	1574	MET	0	-0.070	-0.021	42.450	0.000	0.000	0.000	0.000	0.000	0.000
353	B	1575	ALA	0	-0.030	-0.024	46.211	-0.002	-0.002	0.000	0.000	0.000	0.000
354	B	1576	HIS	1	0.822	0.902	44.008	0.086	0.086	0.000	0.000	0.000	0.000
355	B	1577	GLU	-1	-0.805	-0.874	45.856	-0.063	-0.063	0.000	0.000	0.000	0.000
356	B	1578	LEU	0	-0.025	0.004	44.810	-0.004	-0.004	0.000	0.000	0.000	0.000
357	B	1579	VAL	0	-0.001	-0.017	45.311	0.004	0.004	0.000	0.000	0.000	0.000
358	B	1580	LEU	0	0.024	0.025	45.337	-0.003	-0.003	0.000	0.000	0.000	0.000
359	B	1581	ILE	0	-0.027	-0.013	43.848	0.002	0.002	0.000	0.000	0.000	0.000
360	B	1582	THR	0	0.034	0.008	46.397	0.000	0.000	0.000	0.000	0.000	0.000
361	B	1583	GLY	0	0.070	0.026	49.025	0.000	0.000	0.000	0.000	0.000	0.000
362	B	1584	PRO	0	-0.034	-0.003	48.591	-0.002	-0.002	0.000	0.000	0.000	0.000
363	B	1585	ASN	0	0.005	-0.017	42.339	0.000	0.000	0.000	0.000	0.000	0.000
364	B	1586	MET	0	0.000	0.005	43.562	0.003	0.003	0.000	0.000	0.000	0.000
365	B	1587	ALA	0	0.015	0.009	44.283	-0.001	-0.001	0.000	0.000	0.000	0.000
366	B	1588	GLY	0	0.059	0.020	42.454	0.000	0.000	0.000	0.000	0.000	0.000
367	B	1589	LYS	1	0.787	0.893	41.859	0.057	0.057	0.000	0.000	0.000	0.000
368	B	1590	SER	0	0.029	-0.015	37.525	-0.004	-0.004	0.000	0.000	0.000	0.000
369	B	1591	THR	0	-0.027	-0.020	37.484	-0.006	-0.006	0.000	0.000	0.000	0.000
370	B	1592	PHE	0	0.054	0.031	38.274	-0.005	-0.005	0.000	0.000	0.000	0.000
371	B	1593	LEU	0	-0.006	0.001	37.386	-0.002	-0.002	0.000	0.000	0.000	0.000
372	B	1594	ARG	1	0.802	0.870	31.168	0.113	0.113	0.000	0.000	0.000	0.000
373	B	1595	GLN	0	0.011	0.008	35.039	-0.005	-0.005	0.000	0.000	0.000	0.000
374	B	1596	THR	0	0.007	0.005	37.229	-0.001	-0.001	0.000	0.000	0.000	0.000
375	B	1597	ALA	0	-0.009	-0.005	33.411	-0.003	-0.003	0.000	0.000	0.000	0.000
376	B	1598	LEU	0	-0.023	-0.009	30.321	-0.007	-0.007	0.000	0.000	0.000	0.000
377	B	1599	ILE	0	-0.001	0.005	33.529	-0.004	-0.004	0.000	0.000	0.000	0.000
378	B	1600	ALA	0	0.025	0.012	35.230	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	1601	LEU	0	-0.005	-0.004	27.642	-0.003	-0.003	0.000	0.000	0.000	0.000
380	B	1602	LEU	0	-0.014	-0.012	31.355	-0.007	-0.007	0.000	0.000	0.000	0.000
381	B	1603	ALA	0	0.056	0.030	32.894	-0.001	-0.001	0.000	0.000	0.000	0.000
382	B	1604	GLN	0	-0.033	-0.045	32.138	0.005	0.005	0.000	0.000	0.000	0.000
383	B	1605	VAL	0	-0.032	0.001	27.286	-0.010	-0.010	0.000	0.000	0.000	0.000
384	B	1606	GLY	0	-0.009	0.009	29.984	-0.004	-0.004	0.000	0.000	0.000	0.000
385	B	1607	SER	0	-0.033	-0.024	32.056	0.000	0.000	0.000	0.000	0.000	0.000
386	B	1608	PHE	0	-0.018	-0.015	34.018	0.003	0.003	0.000	0.000	0.000	0.000
387	B	1609	VAL	0	0.021	0.002	35.967	-0.006	-0.006	0.000	0.000	0.000	0.000
388	B	1610	PRO	0	0.010	0.013	36.637	0.005	0.005	0.000	0.000	0.000	0.000
389	B	1611	ALA	0	-0.024	-0.020	39.543	0.001	0.001	0.000	0.000	0.000	0.000
390	B	1612	GLU	-1	-0.854	-0.892	43.095	-0.055	-0.055	0.000	0.000	0.000	0.000
391	B	1613	GLU	-1	-0.832	-0.904	46.079	-0.061	-0.061	0.000	0.000	0.000	0.000
392	B	1614	ALA	0	0.007	-0.001	41.987	-0.001	-0.001	0.000	0.000	0.000	0.000
393	B	1615	HIS	0	-0.033	-0.012	43.638	-0.004	-0.004	0.000	0.000	0.000	0.000
394	B	1616	LEU	0	0.020	0.006	38.315	-0.001	-0.001	0.000	0.000	0.000	0.000
395	B	1617	PRO	0	0.009	0.018	39.940	0.001	0.001	0.000	0.000	0.000	0.000
396	B	1618	LEU	0	-0.040	-0.022	36.352	-0.003	-0.003	0.000	0.000	0.000	0.000
397	B	1619	PHE	0	0.025	0.009	35.090	0.002	0.002	0.000	0.000	0.000	0.000
398	B	1620	ASP	-1	-0.774	-0.855	34.136	-0.140	-0.140	0.000	0.000	0.000	0.000
399	B	1621	GLY	0	0.013	-0.003	31.470	-0.013	-0.013	0.000	0.000	0.000	0.000
400	B	1622	ILE	0	-0.026	-0.004	31.057	0.012	0.012	0.000	0.000	0.000	0.000
401	B	1623	TYR	0	-0.006	-0.013	30.576	-0.014	-0.014	0.000	0.000	0.000	0.000
402	B	1624	THR	0	-0.006	0.003	30.488	0.006	0.006	0.000	0.000	0.000	0.000
403	B	1625	ARG	1	0.719	0.846	31.327	0.114	0.114	0.000	0.000	0.000	0.000
404	B	1626	ILE	0	0.004	-0.015	32.742	0.008	0.008	0.000	0.000	0.000	0.000
405	B	1627	GLY	0	0.010	0.021	32.551	-0.007	-0.007	0.000	0.000	0.000	0.000
406	B	1628	ALA	0	0.040	0.014	30.557	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	1629	SER	0	-0.037	-0.020	32.210	0.001	0.001	0.000	0.000	0.000	0.000
408	B	1630	ASP	-1	-0.919	-0.955	31.808	-0.086	-0.086	0.000	0.000	0.000	0.000
409	B	1631	ASP	-1	-0.846	-0.900	32.859	-0.080	-0.080	0.000	0.000	0.000	0.000
410	B	1632	LEU	0	-0.029	-0.008	29.977	0.007	0.007	0.000	0.000	0.000	0.000
411	B	1633	ALA	0	-0.014	0.007	30.256	-0.003	-0.003	0.000	0.000	0.000	0.000
412	B	1634	GLY	0	0.048	0.016	29.728	0.010	0.010	0.000	0.000	0.000	0.000
413	B	1635	GLY	0	-0.051	-0.013	29.249	-0.011	-0.011	0.000	0.000	0.000	0.000
414	B	1636	LYS	1	0.765	0.846	29.023	0.138	0.138	0.000	0.000	0.000	0.000
415	B	1637	SER	0	0.038	0.016	32.172	-0.002	-0.002	0.000	0.000	0.000	0.000
416	B	1638	THR	0	0.045	-0.028	33.140	-0.008	-0.008	0.000	0.000	0.000	0.000
417	B	1639	PHE	0	0.037	0.028	34.197	-0.006	-0.006	0.000	0.000	0.000	0.000
418	B	1640	MET	0	-0.027	-0.004	32.796	-0.001	-0.001	0.000	0.000	0.000	0.000
419	B	1641	VAL	0	0.023	0.012	29.264	-0.005	-0.005	0.000	0.000	0.000	0.000
420	B	1642	GLU	-1	-0.785	-0.873	31.882	-0.099	-0.099	0.000	0.000	0.000	0.000
421	B	1643	MET	0	-0.008	-0.009	34.445	0.000	0.000	0.000	0.000	0.000	0.000
422	B	1644	GLU	-1	-0.808	-0.878	30.040	-0.139	-0.139	0.000	0.000	0.000	0.000
423	B	1645	GLU	-1	-0.820	-0.905	29.831	-0.147	-0.147	0.000	0.000	0.000	0.000
424	B	1646	VAL	0	0.023	0.008	31.969	-0.001	-0.001	0.000	0.000	0.000	0.000
425	B	1647	ALA	0	-0.030	-0.016	34.139	0.002	0.002	0.000	0.000	0.000	0.000
426	B	1648	LEU	0	-0.039	-0.023	28.272	-0.001	-0.001	0.000	0.000	0.000	0.000
427	B	1649	ILE	0	0.039	0.024	32.359	0.000	0.000	0.000	0.000	0.000	0.000
428	B	1650	LEU	0	0.000	-0.007	34.504	0.002	0.002	0.000	0.000	0.000	0.000
429	B	1651	LYS	1	0.854	0.929	33.806	0.122	0.122	0.000	0.000	0.000	0.000
430	B	1652	GLU	-1	-0.966	-0.966	29.323	-0.184	-0.184	0.000	0.000	0.000	0.000
431	B	1653	ALA	0	-0.004	0.027	33.857	0.002	0.002	0.000	0.000	0.000	0.000
432	B	1654	THR	0	0.004	-0.020	36.244	0.008	0.008	0.000	0.000	0.000	0.000
433	B	1655	GLU	-1	-0.854	-0.920	39.206	-0.088	-0.088	0.000	0.000	0.000	0.000
434	B	1656	ASN	0	-0.050	-0.036	39.148	0.006	0.006	0.000	0.000	0.000	0.000
435	B	1657	SER	0	-0.025	-0.027	36.001	-0.005	-0.005	0.000	0.000	0.000	0.000
436	B	1658	LEU	0	-0.047	-0.006	35.422	0.007	0.007	0.000	0.000	0.000	0.000
437	B	1659	VAL	0	-0.009	-0.016	35.453	-0.008	-0.008	0.000	0.000	0.000	0.000
438	B	1660	LEU	0	-0.018	-0.006	34.222	0.006	0.006	0.000	0.000	0.000	0.000
439	B	1661	LEU	0	0.005	-0.001	36.030	-0.006	-0.006	0.000	0.000	0.000	0.000
440	B	1662	ASP	-1	-0.776	-0.877	37.140	-0.084	-0.084	0.000	0.000	0.000	0.000
441	B	1663	GLU	-1	-0.825	-0.901	38.905	-0.070	-0.070	0.000	0.000	0.000	0.000
442	B	1664	VAL	0	0.011	0.007	38.261	0.001	0.001	0.000	0.000	0.000	0.000
443	B	1665	GLY	0	0.045	0.022	40.649	0.003	0.003	0.000	0.000	0.000	0.000
444	B	1666	ARG	1	0.774	0.887	36.678	0.091	0.091	0.000	0.000	0.000	0.000
445	B	1667	GLY	0	0.007	-0.011	40.427	-0.002	-0.002	0.000	0.000	0.000	0.000
446	B	1668	THR	0	-0.028	-0.006	41.503	0.000	0.000	0.000	0.000	0.000	0.000
447	B	1669	SER	0	-0.029	-0.037	44.147	0.002	0.002	0.000	0.000	0.000	0.000
448	B	1670	SER	0	0.006	-0.016	47.980	-0.001	-0.001	0.000	0.000	0.000	0.000
449	B	1671	LEU	0	0.010	0.007	50.207	-0.001	-0.001	0.000	0.000	0.000	0.000
450	B	1672	ASP	-1	-0.818	-0.882	46.675	-0.052	-0.052	0.000	0.000	0.000	0.000
451	B	1673	GLY	0	0.028	0.015	45.410	-0.003	-0.003	0.000	0.000	0.000	0.000
452	B	1674	VAL	0	0.016	0.010	46.384	-0.003	-0.003	0.000	0.000	0.000	0.000
453	B	1675	ALA	0	-0.014	0.007	48.758	-0.001	-0.001	0.000	0.000	0.000	0.000
454	B	1676	ILE	0	-0.013	-0.015	42.084	-0.002	-0.002	0.000	0.000	0.000	0.000
455	B	1677	ALA	0	0.003	0.001	44.360	-0.003	-0.003	0.000	0.000	0.000	0.000
456	B	1678	THR	0	-0.029	-0.030	45.387	-0.001	-0.001	0.000	0.000	0.000	0.000
457	B	1679	ALA	0	0.032	0.024	45.818	-0.001	-0.001	0.000	0.000	0.000	0.000
458	B	1680	VAL	0	-0.037	-0.024	40.690	-0.003	-0.003	0.000	0.000	0.000	0.000
459	B	1681	ALA	0	0.004	0.003	43.528	-0.003	-0.003	0.000	0.000	0.000	0.000
460	B	1682	GLU	-1	-0.884	-0.956	45.715	-0.060	-0.060	0.000	0.000	0.000	0.000
461	B	1683	ALA	0	-0.026	-0.011	43.262	-0.001	-0.001	0.000	0.000	0.000	0.000
462	B	1684	LEU	0	-0.007	-0.012	39.255	-0.003	-0.003	0.000	0.000	0.000	0.000
463	B	1685	HIS	0	0.002	0.002	43.294	0.000	0.000	0.000	0.000	0.000	0.000
464	B	1686	GLU	-1	-0.839	-0.899	46.758	-0.064	-0.064	0.000	0.000	0.000	0.000
465	B	1687	ARG	1	0.750	0.876	38.361	0.100	0.100	0.000	0.000	0.000	0.000
466	B	1688	ARG	1	0.935	0.967	43.260	0.068	0.068	0.000	0.000	0.000	0.000
467	B	1689	ALA	0	0.025	0.035	39.711	-0.001	-0.001	0.000	0.000	0.000	0.000
468	B	1690	TYR	0	-0.030	-0.021	40.481	0.004	0.004	0.000	0.000	0.000	0.000
469	B	1691	THR	0	-0.005	-0.020	40.253	-0.006	-0.006	0.000	0.000	0.000	0.000
470	B	1692	LEU	0	-0.011	0.007	39.839	0.005	0.005	0.000	0.000	0.000	0.000
471	B	1693	PHE	0	0.005	-0.012	40.534	-0.005	-0.005	0.000	0.000	0.000	0.000
472	B	1694	ALA	0	0.024	0.021	41.436	0.005	0.005	0.000	0.000	0.000	0.000
473	B	1695	THR	0	0.024	0.001	42.806	-0.001	-0.001	0.000	0.000	0.000	0.000
474	B	1696	HIS	0	-0.043	-0.034	44.363	0.003	0.003	0.000	0.000	0.000	0.000
475	B	1697	TYR	0	-0.043	-0.023	45.313	0.004	0.004	0.000	0.000	0.000	0.000
476	B	1698	PHE	0	0.005	-0.003	49.884	-0.001	-0.001	0.000	0.000	0.000	0.000
477	B	1699	GLU	-1	-0.864	-0.941	52.104	-0.048	-0.048	0.000	0.000	0.000	0.000
478	B	1700	LEU	0	0.015	0.007	47.056	0.000	0.000	0.000	0.000	0.000	0.000
479	B	1701	THR	0	-0.049	-0.047	51.255	-0.001	-0.001	0.000	0.000	0.000	0.000
480	B	1702	ALA	0	-0.037	-0.015	52.933	0.001	0.001	0.000	0.000	0.000	0.000
481	B	1703	LEU	0	0.000	0.008	50.766	0.001	0.001	0.000	0.000	0.000	0.000
482	B	1704	GLY	0	-0.029	-0.009	54.788	0.000	0.000	0.000	0.000	0.000	0.000
483	B	1705	LEU	0	0.015	0.020	50.600	0.001	0.001	0.000	0.000	0.000	0.000
484	B	1706	PRO	0	-0.029	-0.027	53.829	0.000	0.000	0.000	0.000	0.000	0.000
485	B	1707	ARG	1	0.795	0.873	48.727	0.066	0.066	0.000	0.000	0.000	0.000
486	B	1708	LEU	0	0.007	0.018	49.541	-0.003	-0.003	0.000	0.000	0.000	0.000
487	B	1709	LYS	1	0.809	0.888	49.290	0.066	0.066	0.000	0.000	0.000	0.000
488	B	1710	ASN	0	-0.007	0.003	50.029	-0.003	-0.003	0.000	0.000	0.000	0.000
489	B	1711	LEU	0	0.019	0.016	47.351	0.001	0.001	0.000	0.000	0.000	0.000
490	B	1712	HIS	0	-0.071	-0.039	49.703	0.001	0.001	0.000	0.000	0.000	0.000
491	B	1713	VAL	0	0.041	0.048	46.399	0.000	0.000	0.000	0.000	0.000	0.000
492	B	1714	ALA	0	0.028	-0.003	49.752	0.002	0.002	0.000	0.000	0.000	0.000
493	B	1715	ALA	0	0.005	0.001	51.313	-0.001	-0.001	0.000	0.000	0.000	0.000
494	B	1716	ARG	1	0.946	0.983	53.426	0.035	0.035	0.000	0.000	0.000	0.000
495	B	1717	GLU	-1	-0.825	-0.903	56.556	-0.032	-0.032	0.000	0.000	0.000	0.000
496	B	1718	GLU	-1	-0.850	-0.926	57.853	-0.031	-0.031	0.000	0.000	0.000	0.000
497	B	1719	ALA	0	-0.015	-0.023	59.221	0.000	0.000	0.000	0.000	0.000	0.000
498	B	1720	GLY	0	0.024	0.024	55.767	0.001	0.001	0.000	0.000	0.000	0.000
499	B	1721	GLY	0	-0.047	-0.015	55.298	0.000	0.000	0.000	0.000	0.000	0.000
500	B	1722	LEU	0	-0.032	-0.043	52.084	-0.001	-0.001	0.000	0.000	0.000	0.000
501	B	1723	VAL	0	-0.016	0.013	52.979	0.000	0.000	0.000	0.000	0.000	0.000
502	B	1724	PHE	0	0.000	-0.020	48.783	0.000	0.000	0.000	0.000	0.000	0.000
503	B	1725	TYR	0	-0.042	-0.028	50.554	0.000	0.000	0.000	0.000	0.000	0.000
504	B	1726	HIS	0	-0.002	0.010	44.835	-0.003	-0.003	0.000	0.000	0.000	0.000
505	B	1727	GLN	0	0.009	-0.008	47.260	0.000	0.000	0.000	0.000	0.000	0.000
506	B	1728	VAL	0	-0.009	-0.007	45.545	0.002	0.002	0.000	0.000	0.000	0.000
507	B	1729	LEU	0	-0.018	0.008	48.902	0.001	0.001	0.000	0.000	0.000	0.000
508	B	1730	PRO	0	0.011	-0.003	52.103	-0.002	-0.002	0.000	0.000	0.000	0.000
509	B	1731	GLY	0	0.013	0.012	53.942	0.002	0.002	0.000	0.000	0.000	0.000
510	B	1732	PRO	0	-0.004	-0.003	53.192	-0.001	-0.001	0.000	0.000	0.000	0.000
511	B	1733	ALA	0	0.004	0.005	52.790	0.002	0.002	0.000	0.000	0.000	0.000
512	B	1734	SER	0	-0.017	-0.010	54.684	0.000	0.000	0.000	0.000	0.000	0.000
513	B	1735	LYS	1	0.804	0.894	56.896	0.035	0.035	0.000	0.000	0.000	0.000
514	B	1736	SER	0	0.058	0.027	54.780	-0.002	-0.002	0.000	0.000	0.000	0.000
515	B	1737	TYR	0	0.007	-0.011	52.721	0.001	0.001	0.000	0.000	0.000	0.000
516	B	1738	GLY	0	0.029	0.030	51.186	0.000	0.000	0.000	0.000	0.000	0.000
517	B	1739	VAL	0	0.034	0.005	52.172	0.000	0.000	0.000	0.000	0.000	0.000
518	B	1740	GLU	-1	-0.788	-0.866	54.852	-0.031	-0.031	0.000	0.000	0.000	0.000
519	B	1741	VAL	0	-0.002	-0.003	48.346	0.001	0.001	0.000	0.000	0.000	0.000
520	B	1742	ALA	0	0.000	0.002	50.864	0.001	0.001	0.000	0.000	0.000	0.000
521	B	1743	ALA	0	-0.023	-0.030	51.841	0.001	0.001	0.000	0.000	0.000	0.000
522	B	1744	MET	0	-0.062	-0.023	51.275	0.001	0.001	0.000	0.000	0.000	0.000
523	B	1745	ALA	0	0.001	0.004	48.903	0.001	0.001	0.000	0.000	0.000	0.000
524	B	1746	GLY	0	-0.015	0.000	50.555	0.001	0.001	0.000	0.000	0.000	0.000
525	B	1747	LEU	0	-0.047	-0.014	52.432	0.002	0.002	0.000	0.000	0.000	0.000
526	B	1748	PRO	0	0.007	0.010	54.780	0.001	0.001	0.000	0.000	0.000	0.000
527	B	1749	LYS	1	1.007	1.002	58.200	0.019	0.019	0.000	0.000	0.000	0.000
528	B	1750	GLU	-1	-0.825	-0.930	61.057	-0.020	-0.020	0.000	0.000	0.000	0.000
529	B	1751	VAL	0	-0.003	0.006	56.101	-0.001	-0.001	0.000	0.000	0.000	0.000
530	B	1752	VAL	0	0.001	0.006	56.858	-0.001	-0.001	0.000	0.000	0.000	0.000
531	B	1753	ALA	0	-0.013	-0.003	59.098	-0.001	-0.001	0.000	0.000	0.000	0.000
532	B	1754	ARG	1	0.947	0.974	60.847	0.023	0.023	0.000	0.000	0.000	0.000
533	B	1755	ALA	0	0.028	0.011	57.012	0.000	0.000	0.000	0.000	0.000	0.000
534	B	1756	ARG	1	0.871	0.906	59.028	0.028	0.028	0.000	0.000	0.000	0.000
535	B	1757	ALA	0	-0.033	-0.010	60.991	0.000	0.000	0.000	0.000	0.000	0.000
536	B	1758	LEU	0	-0.046	-0.034	59.470	0.000	0.000	0.000	0.000	0.000	0.000
537	B	1759	LEU	0	0.008	0.009	57.466	-0.001	-0.001	0.000	0.000	0.000	0.000
538	B	1760	GLN	0	-0.021	-0.010	60.218	-0.001	-0.001	0.000	0.000	0.000	0.000
539	B	1761	ALA	0	-0.056	-0.018	63.805	0.000	0.000	0.000	0.000	0.000	0.000
540	B	1762	MET	0	-0.051	-0.011	58.896	0.000	0.000	0.000	0.000	0.000	0.000

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