FMO DATABASE

FMODB ID: 3Q52L

Calculation Name: 5JH5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JH5

Chain ID: A

ChEMBL ID:

UniProt ID: Q5H9F3

Base Structure: X-ray

Registration Date: 2023-06-20

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	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3680738.305727
FMO2-HF: Nuclear repulsion	3567601.32382
FMO2-HF: Total energy	-113136.981908
FMO2-MP2: Total energy	-113452.510429

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1065:MET)

Summations of interaction energy for fragment #1(A:1065:MET)

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.
-13.182	-11.069	15.943	-6.534	-11.52	0.013

Interaction energy analysis for fragmet #1(A:1065:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.043

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1067	ARG	1	0.845	0.917	3.881	0.101	1.602	-0.010	-0.649	-0.842	0.004
4	A	1068	GLU	-1	-0.736	-0.871	5.089	0.629	0.796	-0.001	-0.004	-0.161	0.000
5	A	1069	VAL	0	0.040	0.036	5.914	0.222	0.222	0.000	0.000	0.000	0.000
6	A	1070	TRP	0	0.037	0.012	2.562	-1.268	1.525	1.203	-1.095	-2.900	-0.012
7	A	1071	MET	0	-0.092	-0.029	5.867	0.395	0.395	0.000	0.000	0.000	0.000
8	A	1072	ALA	0	0.038	0.024	8.922	0.015	0.015	0.000	0.000	0.000	0.000
9	A	1073	VAL	0	0.004	0.016	8.265	0.027	0.027	0.000	0.000	0.000	0.000
10	A	1074	PHE	0	0.003	-0.041	5.809	-0.053	0.022	-0.001	-0.005	-0.069	0.000
11	A	1075	SER	0	-0.067	-0.045	11.042	-0.072	-0.072	0.000	0.000	0.000	0.000
12	A	1076	TYR	0	0.016	0.022	13.623	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	1077	LEU	0	-0.040	-0.003	10.994	0.012	0.012	0.000	0.000	0.000	0.000
14	A	1078	SER	0	0.021	-0.020	15.617	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	1079	HIS	1	0.863	0.896	16.415	-0.290	-0.290	0.000	0.000	0.000	0.000
16	A	1080	GLN	0	0.078	0.052	17.192	0.032	0.032	0.000	0.000	0.000	0.000
17	A	1081	ASP	-1	-0.766	-0.853	14.096	0.406	0.406	0.000	0.000	0.000	0.000
18	A	1082	LEU	0	0.014	0.012	11.898	0.129	0.129	0.000	0.000	0.000	0.000
19	A	1083	CYS	0	-0.060	-0.039	12.183	0.126	0.126	0.000	0.000	0.000	0.000
20	A	1084	VAL	0	-0.018	-0.004	11.475	0.001	0.001	0.000	0.000	0.000	0.000
21	A	1085	CYS	0	-0.001	-0.006	8.397	0.021	0.021	0.000	0.000	0.000	0.000
22	A	1086	MET	0	-0.082	-0.045	7.904	0.203	0.203	0.000	0.000	0.000	0.000
23	A	1087	ARG	1	0.928	0.963	10.130	-0.468	-0.468	0.000	0.000	0.000	0.000
24	A	1088	VAL	0	0.009	0.038	4.273	-0.156	-0.090	-0.001	-0.005	-0.060	0.000
25	A	1089	CYS	0	0.022	0.028	3.546	-0.008	0.415	0.176	-0.111	-0.488	0.000
26	A	1090	ARG	1	0.995	0.989	6.006	-0.501	-0.501	0.000	0.000	0.000	0.000
27	A	1091	THR	0	0.034	0.011	3.971	-1.704	-1.208	0.035	-0.148	-0.383	0.001
28	A	1092	TRP	0	0.065	-0.007	2.281	-6.043	-10.439	12.626	-3.728	-4.502	0.022
29	A	1093	ASN	0	-0.037	0.003	6.562	-0.712	-0.712	0.000	0.000	0.000	0.000
30	A	1094	ARG	1	0.924	0.957	9.334	-1.162	-1.162	0.000	0.000	0.000	0.000
31	A	1095	TRP	0	0.035	0.005	2.226	-0.654	0.334	1.916	-0.789	-2.115	-0.002
32	A	1096	CYS	0	0.035	0.027	8.871	-0.202	-0.202	0.000	0.000	0.000	0.000
33	A	1097	CYS	0	-0.034	0.011	10.750	-0.274	-0.274	0.000	0.000	0.000	0.000
34	A	1098	ASP	-1	-0.738	-0.840	11.923	0.305	0.305	0.000	0.000	0.000	0.000
35	A	1099	LYS	1	1.016	1.002	13.908	-0.228	-0.228	0.000	0.000	0.000	0.000
36	A	1100	ARG	1	0.777	0.859	11.387	-0.249	-0.249	0.000	0.000	0.000	0.000
37	A	1101	LEU	0	-0.007	0.010	11.414	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	1102	TRP	0	-0.063	-0.070	14.909	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	1103	THR	0	0.032	0.025	19.308	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	1104	ARG	1	0.956	0.979	21.968	-0.152	-0.152	0.000	0.000	0.000	0.000
41	A	1105	ILE	0	-0.042	-0.018	21.709	0.031	0.031	0.000	0.000	0.000	0.000
42	A	1106	ASP	-1	-0.842	-0.920	24.817	0.152	0.152	0.000	0.000	0.000	0.000
43	A	1107	LEU	0	-0.037	-0.028	24.730	0.021	0.021	0.000	0.000	0.000	0.000
44	A	1108	ASN	0	0.036	0.019	28.186	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	1109	HIS	1	0.898	0.953	31.083	-0.110	-0.110	0.000	0.000	0.000	0.000
46	A	1110	CYS	0	-0.052	-0.004	27.781	0.001	0.001	0.000	0.000	0.000	0.000
47	A	1111	LYS	1	1.008	1.000	30.809	-0.123	-0.123	0.000	0.000	0.000	0.000
48	A	1112	SER	0	-0.028	-0.020	29.914	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	1113	ILE	0	0.063	0.019	29.283	0.013	0.013	0.000	0.000	0.000	0.000
50	A	1114	THR	0	0.057	0.035	26.263	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	1115	PRO	0	0.058	0.012	27.838	0.009	0.009	0.000	0.000	0.000	0.000
52	A	1116	LEU	0	0.022	0.012	23.170	0.011	0.011	0.000	0.000	0.000	0.000
53	A	1117	MET	0	0.019	0.021	23.234	0.032	0.032	0.000	0.000	0.000	0.000
54	A	1118	LEU	0	-0.006	-0.001	24.430	0.010	0.010	0.000	0.000	0.000	0.000
55	A	1119	SER	0	-0.005	0.000	23.287	0.010	0.010	0.000	0.000	0.000	0.000
56	A	1120	GLY	0	0.007	0.002	20.512	0.023	0.023	0.000	0.000	0.000	0.000
57	A	1121	ILE	0	0.033	0.023	20.862	0.035	0.035	0.000	0.000	0.000	0.000
58	A	1122	ILE	0	-0.001	0.000	23.092	0.004	0.004	0.000	0.000	0.000	0.000
59	A	1123	ARG	1	0.800	0.873	13.665	-0.732	-0.732	0.000	0.000	0.000	0.000
60	A	1124	ARG	1	0.834	0.921	17.008	-0.451	-0.451	0.000	0.000	0.000	0.000
61	A	1125	GLN	0	-0.110	-0.061	19.905	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	1126	PRO	0	0.023	0.027	22.735	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	1127	VAL	0	-0.030	-0.017	23.902	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	1128	SER	0	-0.015	-0.021	26.189	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	1129	LEU	0	-0.025	-0.018	26.812	0.022	0.022	0.000	0.000	0.000	0.000
66	A	1130	ASP	-1	-0.771	-0.848	29.071	0.117	0.117	0.000	0.000	0.000	0.000
67	A	1131	LEU	0	-0.007	-0.016	29.608	0.015	0.015	0.000	0.000	0.000	0.000
68	A	1132	SER	0	-0.003	-0.002	32.396	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	1133	TRP	0	0.012	-0.012	34.485	0.005	0.005	0.000	0.000	0.000	0.000
70	A	1134	THR	0	-0.060	-0.037	31.813	0.000	0.000	0.000	0.000	0.000	0.000
71	A	1135	ASN	0	-0.027	-0.022	34.857	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	1136	ILE	0	-0.026	0.008	32.385	0.000	0.000	0.000	0.000	0.000	0.000
73	A	1137	SER	0	0.025	-0.015	35.863	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	1138	LYS	1	0.946	0.963	37.147	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	1139	LYS	1	0.974	1.001	36.106	-0.116	-0.116	0.000	0.000	0.000	0.000
76	A	1140	GLN	0	0.019	0.027	32.812	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	1141	LEU	0	0.060	0.032	33.076	0.010	0.010	0.000	0.000	0.000	0.000
78	A	1142	SER	0	0.005	-0.025	34.488	0.000	0.000	0.000	0.000	0.000	0.000
79	A	1143	TRP	0	-0.025	-0.011	28.637	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	1144	LEU	0	0.001	0.003	28.320	0.009	0.009	0.000	0.000	0.000	0.000
81	A	1145	ILE	0	0.044	0.021	30.752	0.004	0.004	0.000	0.000	0.000	0.000
82	A	1146	ASN	0	-0.015	-0.005	33.164	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	1147	ARG	1	0.843	0.921	28.285	-0.151	-0.151	0.000	0.000	0.000	0.000
84	A	1148	LEU	0	0.028	0.029	26.009	0.019	0.019	0.000	0.000	0.000	0.000
85	A	1149	PRO	0	0.057	0.025	27.713	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	1150	GLY	0	-0.003	0.007	26.988	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	1151	LEU	0	0.005	0.014	28.067	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	1152	ARG	1	0.799	0.883	29.546	-0.114	-0.114	0.000	0.000	0.000	0.000
89	A	1153	ASP	-1	-0.701	-0.778	30.330	0.098	0.098	0.000	0.000	0.000	0.000
90	A	1154	LEU	0	-0.008	-0.006	31.268	0.014	0.014	0.000	0.000	0.000	0.000
91	A	1155	VAL	0	0.036	0.022	33.348	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	1156	LEU	0	0.018	-0.010	34.469	0.009	0.009	0.000	0.000	0.000	0.000
93	A	1157	SER	0	0.033	-0.015	37.166	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	1158	GLY	0	0.035	0.014	38.626	0.006	0.006	0.000	0.000	0.000	0.000
95	A	1159	CYS	0	-0.118	-0.026	37.621	0.005	0.005	0.000	0.000	0.000	0.000
96	A	1160	SER	0	0.038	0.012	40.324	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	1161	TRP	0	0.048	0.006	42.499	0.005	0.005	0.000	0.000	0.000	0.000
98	A	1162	ILE	0	0.020	0.011	42.968	0.002	0.002	0.000	0.000	0.000	0.000
99	A	1163	ALA	0	-0.009	-0.001	38.768	0.002	0.002	0.000	0.000	0.000	0.000
100	A	1164	VAL	0	0.060	0.024	40.311	0.003	0.003	0.000	0.000	0.000	0.000
101	A	1165	SER	0	0.026	0.026	41.380	0.000	0.000	0.000	0.000	0.000	0.000
102	A	1166	ALA	0	-0.066	-0.045	38.361	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	1167	LEU	0	-0.012	-0.024	37.126	0.002	0.002	0.000	0.000	0.000	0.000
104	A	1168	CYS	0	-0.028	0.001	40.371	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	1169	SER	0	-0.043	-0.003	38.676	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	1170	SER	0	0.074	0.024	40.903	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1171	SER	0	-0.052	-0.029	36.726	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	1172	CYS	0	-0.021	0.008	36.254	0.008	0.008	0.000	0.000	0.000	0.000
109	A	1173	PRO	0	-0.011	0.003	32.669	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	1174	LEU	0	-0.015	-0.004	35.047	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	1175	LEU	0	-0.060	-0.026	33.864	0.001	0.001	0.000	0.000	0.000	0.000
112	A	1176	ARG	1	0.873	0.892	28.865	-0.100	-0.100	0.000	0.000	0.000	0.000
113	A	1177	THR	0	-0.009	-0.014	33.979	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	1178	LEU	0	-0.005	-0.004	35.888	0.007	0.007	0.000	0.000	0.000	0.000
115	A	1179	ASP	-1	-0.819	-0.865	37.415	0.079	0.079	0.000	0.000	0.000	0.000
116	A	1180	VAL	0	0.020	-0.006	38.815	0.006	0.006	0.000	0.000	0.000	0.000
117	A	1181	GLN	0	0.003	-0.013	40.212	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	1182	TRP	0	0.027	0.006	42.570	0.005	0.005	0.000	0.000	0.000	0.000
119	A	1183	VAL	0	-0.101	-0.018	41.483	0.001	0.001	0.000	0.000	0.000	0.000
120	A	1184	GLU	-1	-0.728	-0.860	44.224	0.057	0.057	0.000	0.000	0.000	0.000
121	A	1185	GLY	0	-0.035	-0.025	46.537	0.003	0.003	0.000	0.000	0.000	0.000
122	A	1186	LEU	0	-0.067	-0.032	45.077	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	1187	LYS	1	0.909	0.940	48.524	-0.056	-0.056	0.000	0.000	0.000	0.000
124	A	1188	ASP	-1	-0.696	-0.803	51.879	0.044	0.044	0.000	0.000	0.000	0.000
125	A	1189	ALA	0	-0.070	-0.016	54.066	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	1190	GLN	0	0.069	0.039	48.902	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	1191	MET	0	0.016	0.002	47.652	0.003	0.003	0.000	0.000	0.000	0.000
128	A	1192	ARG	1	0.846	0.921	49.951	-0.044	-0.044	0.000	0.000	0.000	0.000
129	A	1193	ASP	-1	-0.857	-0.927	48.953	0.056	0.056	0.000	0.000	0.000	0.000
130	A	1194	LEU	0	-0.049	-0.021	42.721	0.002	0.002	0.000	0.000	0.000	0.000
131	A	1195	LEU	0	-0.015	0.004	45.427	0.001	0.001	0.000	0.000	0.000	0.000
132	A	1196	SER	0	-0.043	-0.011	47.767	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	1197	PRO	0	-0.016	-0.012	47.805	0.003	0.003	0.000	0.000	0.000	0.000
134	A	1198	PRO	0	0.011	0.010	45.382	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	1199	THR	0	0.042	0.007	48.474	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	1200	ASP	-1	-0.751	-0.844	50.199	0.039	0.039	0.000	0.000	0.000	0.000
137	A	1201	ASN	0	-0.016	-0.016	52.745	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1202	ARG	1	0.747	0.835	50.121	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	1203	PRO	0	0.039	0.024	56.922	0.001	0.001	0.000	0.000	0.000	0.000
140	A	1204	GLY	0	0.029	0.020	59.607	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	1205	GLN	0	-0.067	-0.045	55.494	0.002	0.002	0.000	0.000	0.000	0.000
142	A	1206	MET	0	0.015	0.025	52.091	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1207	ASP	-1	-0.767	-0.854	48.277	0.035	0.035	0.000	0.000	0.000	0.000
144	A	1208	ASN	0	0.032	0.014	47.090	0.003	0.003	0.000	0.000	0.000	0.000
145	A	1209	ARG	1	0.828	0.899	45.559	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	1210	SER	0	-0.007	-0.005	44.780	0.005	0.005	0.000	0.000	0.000	0.000
147	A	1211	LYS	1	0.820	0.894	38.505	-0.078	-0.078	0.000	0.000	0.000	0.000
148	A	1212	LEU	0	0.028	0.006	40.092	0.003	0.003	0.000	0.000	0.000	0.000
149	A	1213	ARG	1	0.907	0.956	40.662	-0.052	-0.052	0.000	0.000	0.000	0.000
150	A	1214	ASN	0	-0.039	-0.032	37.422	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	1215	ILE	0	-0.042	0.001	38.882	0.002	0.002	0.000	0.000	0.000	0.000
152	A	1216	VAL	0	0.024	0.021	38.315	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	1217	GLU	-1	-0.805	-0.888	37.913	0.064	0.064	0.000	0.000	0.000	0.000
154	A	1218	LEU	0	-0.003	-0.009	39.682	0.005	0.005	0.000	0.000	0.000	0.000
155	A	1219	ARG	1	0.799	0.886	38.445	-0.076	-0.076	0.000	0.000	0.000	0.000
156	A	1220	LEU	0	0.023	-0.007	42.682	0.004	0.004	0.000	0.000	0.000	0.000
157	A	1221	ALA	0	0.045	0.020	45.109	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	1222	GLY	0	0.049	0.016	46.396	0.003	0.003	0.000	0.000	0.000	0.000
159	A	1223	LEU	0	-0.053	-0.026	46.091	0.002	0.002	0.000	0.000	0.000	0.000
160	A	1224	ASP	-1	-0.825	-0.897	50.048	0.047	0.047	0.000	0.000	0.000	0.000
161	A	1225	ILE	0	-0.050	-0.038	49.698	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1226	THR	0	0.021	-0.034	53.732	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	1227	ASP	-1	-0.740	-0.887	55.264	0.035	0.035	0.000	0.000	0.000	0.000
164	A	1228	ALA	0	-0.029	-0.010	56.724	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1229	SER	0	-0.018	-0.048	51.606	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1230	LEU	0	0.024	0.012	51.941	0.001	0.001	0.000	0.000	0.000	0.000
167	A	1231	ARG	1	0.968	0.985	53.054	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	1232	LEU	0	-0.037	-0.021	51.547	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1233	ILE	0	0.041	0.028	47.496	0.001	0.001	0.000	0.000	0.000	0.000
170	A	1234	ILE	0	0.009	0.002	49.234	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1235	ARG	1	0.814	0.908	51.484	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	1236	HIS	0	-0.026	-0.014	47.648	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	1237	MET	0	-0.002	0.005	43.150	0.002	0.002	0.000	0.000	0.000	0.000
174	A	1238	PRO	0	-0.039	-0.031	45.400	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	1239	LEU	0	0.023	0.021	40.682	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	1240	LEU	0	-0.014	0.011	43.000	0.001	0.001	0.000	0.000	0.000	0.000
177	A	1241	SER	0	-0.023	0.010	41.905	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	1242	LYS	1	0.841	0.903	38.219	-0.053	-0.053	0.000	0.000	0.000	0.000
179	A	1243	LEU	0	0.013	0.000	43.192	0.004	0.004	0.000	0.000	0.000	0.000
180	A	1244	HIS	0	0.000	0.005	41.488	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	1245	LEU	0	0.050	0.004	45.778	0.003	0.003	0.000	0.000	0.000	0.000
182	A	1246	SER	0	0.010	0.000	47.328	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1247	TYR	0	0.021	-0.017	48.705	0.004	0.004	0.000	0.000	0.000	0.000
184	A	1248	CYS	0	-0.063	0.021	49.869	0.001	0.001	0.000	0.000	0.000	0.000
185	A	1249	ASN	0	-0.001	-0.011	52.573	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	1250	HIS	0	-0.075	-0.031	56.029	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	1251	VAL	0	-0.015	0.007	53.206	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	1252	THR	0	-0.012	-0.014	56.674	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	1253	ASP	-1	-0.690	-0.820	58.355	0.028	0.028	0.000	0.000	0.000	0.000
190	A	1254	GLN	0	0.036	0.025	59.931	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1255	SER	0	-0.063	-0.044	55.540	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1256	ILE	0	0.060	0.030	54.144	0.000	0.000	0.000	0.000	0.000	0.000
193	A	1257	ASN	0	-0.002	0.022	56.752	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	1258	LEU	0	-0.046	-0.032	57.436	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	1259	LEU	0	-0.033	-0.016	51.133	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1260	THR	0	0.024	0.007	53.862	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	1261	ALA	0	0.008	0.022	56.256	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	1262	VAL	0	0.019	-0.002	57.573	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1263	GLY	0	0.013	0.007	57.782	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1264	THR	0	-0.069	-0.029	54.190	0.001	0.001	0.000	0.000	0.000	0.000
201	A	1265	THR	0	0.017	0.000	49.382	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	1266	THR	0	-0.001	-0.026	49.010	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1267	ARG	1	0.893	0.975	50.735	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	1268	ASP	-1	-0.764	-0.881	51.416	0.020	0.020	0.000	0.000	0.000	0.000
205	A	1269	SER	0	-0.034	-0.012	45.944	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1270	LEU	0	-0.059	-0.037	46.333	0.002	0.002	0.000	0.000	0.000	0.000
207	A	1271	THR	0	-0.014	0.009	43.501	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	1272	GLU	-1	-0.826	-0.906	41.511	0.045	0.045	0.000	0.000	0.000	0.000
209	A	1273	ILE	0	-0.021	-0.004	45.832	0.002	0.002	0.000	0.000	0.000	0.000
210	A	1274	ASN	0	0.010	0.001	44.833	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	1275	LEU	0	0.042	0.003	48.076	0.002	0.002	0.000	0.000	0.000	0.000
212	A	1276	SER	0	0.048	0.027	49.080	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1277	ASP	-1	-0.740	-0.871	51.102	0.043	0.043	0.000	0.000	0.000	0.000
214	A	1278	CYS	0	-0.086	-0.010	52.552	0.001	0.001	0.000	0.000	0.000	0.000
215	A	1279	ASN	0	-0.001	-0.040	55.221	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	1280	LYS	1	0.876	0.931	58.850	-0.037	-0.037	0.000	0.000	0.000	0.000
217	A	1281	VAL	0	-0.037	0.005	55.914	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	1282	THR	0	0.006	-0.034	59.198	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1283	ASP	-1	-0.723	-0.846	60.365	0.024	0.024	0.000	0.000	0.000	0.000
220	A	1284	GLN	0	-0.041	-0.012	61.878	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	1285	CYS	0	-0.075	-0.040	57.418	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1286	LEU	0	0.045	0.016	56.828	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1287	SER	0	-0.025	-0.006	59.162	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	1288	PHE	0	-0.046	-0.031	58.836	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	1289	PHE	0	0.066	0.009	53.062	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1290	LYS	1	0.905	0.949	56.037	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	1291	ARG	1	0.770	0.889	57.716	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	1292	CYS	0	-0.101	-0.044	52.544	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1293	GLY	0	0.046	0.027	53.338	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1294	ASN	0	-0.063	-0.060	47.756	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	1295	ILE	0	-0.023	0.016	48.048	0.002	0.002	0.000	0.000	0.000	0.000
232	A	1296	CYS	0	-0.057	-0.043	45.842	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	1297	HIS	0	-0.051	-0.030	45.319	0.001	0.001	0.000	0.000	0.000	0.000
234	A	1298	ILE	0	0.053	0.017	47.617	0.001	0.001	0.000	0.000	0.000	0.000
235	A	1299	ASP	-1	-0.831	-0.882	47.644	0.040	0.040	0.000	0.000	0.000	0.000
236	A	1300	LEU	0	0.059	0.018	49.950	0.001	0.001	0.000	0.000	0.000	0.000
237	A	1301	ARG	1	0.833	0.889	45.734	-0.043	-0.043	0.000	0.000	0.000	0.000
238	A	1302	TYR	0	0.038	0.007	49.369	0.002	0.002	0.000	0.000	0.000	0.000
239	A	1303	CYS	0	-0.071	0.002	54.785	0.001	0.001	0.000	0.000	0.000	0.000
240	A	1304	LYS	1	0.817	0.880	56.224	-0.038	-0.038	0.000	0.000	0.000	0.000
241	A	1305	GLN	0	-0.035	-0.002	60.237	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	1306	VAL	0	0.008	0.024	57.544	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	1307	THR	0	-0.014	-0.037	60.514	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1308	LYS	1	0.838	0.899	58.703	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	1309	GLU	-1	-0.919	-0.951	60.084	0.017	0.017	0.000	0.000	0.000	0.000
246	A	1310	GLY	0	0.112	0.057	62.738	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	1311	CYS	0	-0.089	-0.049	57.235	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1312	GLU	-1	-0.770	-0.872	58.899	0.017	0.017	0.000	0.000	0.000	0.000
249	A	1313	GLN	0	-0.036	-0.019	60.792	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	1314	PHE	0	-0.032	-0.025	54.961	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	1315	ILE	0	-0.024	-0.014	56.118	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	1316	ALA	0	0.006	0.004	58.796	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	1317	GLU	-1	-0.849	-0.899	62.279	0.014	0.014	0.000	0.000	0.000	0.000
254	A	1318	MET	0	-0.040	-0.001	55.859	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	1319	SER	0	-0.051	-0.037	58.365	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	1320	VAL	0	-0.024	-0.004	59.078	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	1321	SER	0	-0.028	-0.016	57.815	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	1322	VAL	0	-0.056	-0.033	52.621	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1323	GLN	0	0.014	0.016	53.509	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1324	PHE	0	0.008	-0.001	51.131	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1325	GLY	0	0.048	0.017	52.549	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	1326	GLN	0	-0.035	-0.029	52.051	0.001	0.001	0.000	0.000	0.000	0.000
263	A	1327	VAL	0	-0.053	-0.014	46.656	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	1328	GLU	-1	-0.868	-0.935	48.640	0.036	0.036	0.000	0.000	0.000	0.000
265	A	1329	GLU	-1	-0.834	-0.941	51.668	0.028	0.028	0.000	0.000	0.000	0.000
266	A	1330	LYS	1	0.843	0.927	53.565	-0.030	-0.030	0.000	0.000	0.000	0.000
267	A	1331	LEU	0	-0.058	-0.011	46.454	0.001	0.001	0.000	0.000	0.000	0.000
268	A	1332	LEU	0	0.010	0.015	50.997	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	1333	GLN	0	-0.001	-0.012	44.574	0.005	0.005	0.000	0.000	0.000	0.000
270	A	1334	LYS	1	0.919	0.980	48.273	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	1335	LEU	0	-0.029	-0.010	47.838	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1065:MET)