FMO DATABASE

FMODB ID: J3Z89

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3675831.348078
FMO2-HF: Nuclear repulsion	3562694.929396
FMO2-HF: Total energy	-113136.418682
FMO2-MP2: Total energy	-113452.001933

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.
-13.301	-12.059	17.206	-6.66	-11.789	0.008

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 : 0.032 / q_NPA : 0.038

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	0.851	0.920	3.858	0.114	1.644	-0.012	-0.690	-0.827	0.004
4	A	1068	GLU	-1	-0.765	-0.901	5.377	0.443	0.584	-0.001	-0.003	-0.137	0.000
5	A	1069	VAL	0	0.054	0.035	5.468	0.251	0.251	0.000	0.000	0.000	0.000
6	A	1070	TRP	0	0.048	0.011	2.096	-1.216	1.201	2.759	-1.617	-3.559	-0.014
7	A	1071	MET	0	-0.069	-0.020	6.073	0.375	0.375	0.000	0.000	0.000	0.000
8	A	1072	ALA	0	0.020	0.019	9.049	0.020	0.020	0.000	0.000	0.000	0.000
9	A	1073	VAL	0	0.025	0.017	8.400	0.024	0.024	0.000	0.000	0.000	0.000
10	A	1074	PHE	0	-0.007	-0.043	5.914	0.027	0.027	0.000	0.000	0.000	0.000
11	A	1075	SER	0	-0.059	-0.028	11.098	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	1076	TYR	0	0.019	0.017	13.901	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	1077	LEU	0	-0.070	-0.014	10.575	0.010	0.010	0.000	0.000	0.000	0.000
14	A	1078	SER	0	0.032	-0.009	15.210	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	1079	HIS	1	0.884	0.910	16.191	-0.283	-0.283	0.000	0.000	0.000	0.000
16	A	1080	GLN	0	0.084	0.054	16.760	0.042	0.042	0.000	0.000	0.000	0.000
17	A	1081	ASP	-1	-0.758	-0.852	13.830	0.402	0.402	0.000	0.000	0.000	0.000
18	A	1082	LEU	0	0.011	0.009	11.690	0.123	0.123	0.000	0.000	0.000	0.000
19	A	1083	CYS	0	-0.062	-0.048	12.036	0.122	0.122	0.000	0.000	0.000	0.000
20	A	1084	VAL	0	-0.025	-0.012	11.499	0.033	0.033	0.000	0.000	0.000	0.000
21	A	1085	CYS	0	-0.001	-0.003	8.232	0.020	0.020	0.000	0.000	0.000	0.000
22	A	1086	MET	0	-0.088	-0.035	7.821	0.224	0.224	0.000	0.000	0.000	0.000
23	A	1087	ARG	1	0.935	0.966	10.158	-0.443	-0.443	0.000	0.000	0.000	0.000
24	A	1088	VAL	0	-0.016	0.027	4.261	-0.156	-0.085	-0.001	-0.006	-0.065	0.000
25	A	1089	CYS	0	0.022	0.025	3.705	0.056	0.492	0.149	-0.108	-0.478	0.000
26	A	1090	ARG	1	0.997	0.989	5.963	-0.652	-0.652	0.000	0.000	0.000	0.000
27	A	1091	THR	0	0.038	0.011	4.320	-1.379	-1.015	0.014	-0.097	-0.281	0.001
28	A	1092	TRP	0	0.063	-0.005	2.330	-6.107	-10.954	12.790	-3.407	-4.535	0.018
29	A	1093	ASN	0	-0.023	0.010	6.599	-0.767	-0.767	0.000	0.000	0.000	0.000
30	A	1094	ARG	1	0.919	0.942	9.218	-1.220	-1.220	0.000	0.000	0.000	0.000
31	A	1095	TRP	0	0.012	0.001	2.274	-0.895	0.235	1.508	-0.732	-1.907	-0.001
32	A	1096	CYS	0	0.058	0.042	9.098	-0.230	-0.230	0.000	0.000	0.000	0.000
33	A	1097	CYS	0	-0.082	-0.016	11.003	-0.257	-0.257	0.000	0.000	0.000	0.000
34	A	1098	ASP	-1	-0.740	-0.847	12.118	0.284	0.284	0.000	0.000	0.000	0.000
35	A	1099	LYS	1	1.034	1.008	14.063	-0.217	-0.217	0.000	0.000	0.000	0.000
36	A	1100	ARG	1	0.772	0.872	11.496	-0.240	-0.240	0.000	0.000	0.000	0.000
37	A	1101	LEU	0	-0.015	0.007	11.490	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	1102	TRP	0	-0.073	-0.067	15.117	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	1103	THR	0	0.047	0.032	19.380	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	1104	ARG	1	0.969	0.975	22.166	-0.143	-0.143	0.000	0.000	0.000	0.000
41	A	1105	ILE	0	-0.044	-0.013	21.973	0.026	0.026	0.000	0.000	0.000	0.000
42	A	1106	ASP	-1	-0.842	-0.919	24.718	0.145	0.145	0.000	0.000	0.000	0.000
43	A	1107	LEU	0	-0.057	-0.046	24.802	0.019	0.019	0.000	0.000	0.000	0.000
44	A	1108	ASN	0	0.065	0.032	28.131	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	1109	HIS	1	0.911	0.963	30.663	-0.107	-0.107	0.000	0.000	0.000	0.000
46	A	1110	CYS	0	-0.020	0.015	28.113	0.004	0.004	0.000	0.000	0.000	0.000
47	A	1111	LYS	1	0.984	0.993	31.057	-0.124	-0.124	0.000	0.000	0.000	0.000
48	A	1112	SER	0	-0.020	-0.016	30.005	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	1113	ILE	0	0.076	0.025	29.538	0.013	0.013	0.000	0.000	0.000	0.000
50	A	1114	THR	0	0.039	0.016	26.152	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	1115	PRO	0	0.053	0.009	27.763	0.010	0.010	0.000	0.000	0.000	0.000
52	A	1116	LEU	0	0.020	0.009	23.021	0.010	0.010	0.000	0.000	0.000	0.000
53	A	1117	MET	0	0.008	0.013	23.429	0.028	0.028	0.000	0.000	0.000	0.000
54	A	1118	LEU	0	0.011	-0.001	24.343	0.010	0.010	0.000	0.000	0.000	0.000
55	A	1119	SER	0	-0.017	-0.002	23.525	0.011	0.011	0.000	0.000	0.000	0.000
56	A	1120	GLY	0	0.014	-0.001	20.696	0.020	0.020	0.000	0.000	0.000	0.000
57	A	1121	ILE	0	0.037	0.022	21.113	0.028	0.028	0.000	0.000	0.000	0.000
58	A	1122	ILE	0	-0.002	0.000	23.397	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	1123	ARG	1	0.825	0.897	13.723	-0.725	-0.725	0.000	0.000	0.000	0.000
60	A	1124	ARG	1	0.857	0.938	16.964	-0.453	-0.453	0.000	0.000	0.000	0.000
61	A	1125	GLN	0	-0.115	-0.051	19.953	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	1126	PRO	0	0.017	0.027	22.657	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	1127	VAL	0	-0.025	-0.016	23.770	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	1128	SER	0	-0.030	-0.032	26.155	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	1129	LEU	0	-0.016	-0.016	26.816	0.021	0.021	0.000	0.000	0.000	0.000
66	A	1130	ASP	-1	-0.786	-0.863	29.126	0.114	0.114	0.000	0.000	0.000	0.000
67	A	1131	LEU	0	-0.035	-0.027	29.840	0.012	0.012	0.000	0.000	0.000	0.000
68	A	1132	SER	0	0.020	-0.001	32.495	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	1133	TRP	0	-0.011	-0.024	34.252	0.005	0.005	0.000	0.000	0.000	0.000
70	A	1134	THR	0	-0.074	-0.044	31.773	0.002	0.002	0.000	0.000	0.000	0.000
71	A	1135	ASN	0	-0.029	-0.014	34.838	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	1136	ILE	0	0.000	0.023	32.561	0.001	0.001	0.000	0.000	0.000	0.000
73	A	1137	SER	0	0.012	-0.023	36.062	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	1138	LYS	1	0.989	0.985	37.267	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	1139	LYS	1	0.961	0.994	36.346	-0.114	-0.114	0.000	0.000	0.000	0.000
76	A	1140	GLN	0	0.030	0.031	32.872	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	1141	LEU	0	0.058	0.037	33.128	0.010	0.010	0.000	0.000	0.000	0.000
78	A	1142	SER	0	0.010	-0.014	34.754	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	1143	TRP	0	-0.032	-0.022	28.668	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	1144	LEU	0	-0.002	-0.001	28.275	0.007	0.007	0.000	0.000	0.000	0.000
81	A	1145	ILE	0	0.015	0.008	30.697	0.005	0.005	0.000	0.000	0.000	0.000
82	A	1146	ASN	0	0.005	0.000	33.110	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	1147	ARG	1	0.850	0.934	28.111	-0.156	-0.156	0.000	0.000	0.000	0.000
84	A	1148	LEU	0	0.013	0.023	25.927	0.016	0.016	0.000	0.000	0.000	0.000
85	A	1149	PRO	0	0.064	0.029	27.535	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	1150	GLY	0	-0.024	-0.011	27.474	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	1151	LEU	0	0.014	0.019	28.321	0.002	0.002	0.000	0.000	0.000	0.000
88	A	1152	ARG	1	0.827	0.904	29.852	-0.109	-0.109	0.000	0.000	0.000	0.000
89	A	1153	ASP	-1	-0.696	-0.782	30.338	0.096	0.096	0.000	0.000	0.000	0.000
90	A	1154	LEU	0	0.000	0.000	31.296	0.014	0.014	0.000	0.000	0.000	0.000
91	A	1155	VAL	0	0.026	0.020	33.293	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	1156	LEU	0	-0.013	-0.025	34.722	0.009	0.009	0.000	0.000	0.000	0.000
93	A	1157	SER	0	0.049	-0.010	37.384	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	1158	GLY	0	0.044	0.024	38.228	0.007	0.007	0.000	0.000	0.000	0.000
95	A	1159	CYS	0	-0.124	-0.035	37.653	0.004	0.004	0.000	0.000	0.000	0.000
96	A	1160	SER	0	0.077	0.042	40.329	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	1161	TRP	0	0.106	0.046	42.547	0.005	0.005	0.000	0.000	0.000	0.000
98	A	1162	ILE	0	0.028	0.007	43.371	0.002	0.002	0.000	0.000	0.000	0.000
99	A	1163	ALA	0	-0.022	-0.018	38.913	0.002	0.002	0.000	0.000	0.000	0.000
100	A	1164	VAL	0	0.061	0.023	40.323	0.003	0.003	0.000	0.000	0.000	0.000
101	A	1165	SER	0	-0.010	0.002	41.560	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	1166	ALA	0	-0.069	-0.042	38.873	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	1167	LEU	0	-0.027	-0.030	37.238	0.002	0.002	0.000	0.000	0.000	0.000
104	A	1168	CYS	0	-0.029	0.008	40.561	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	1169	SER	0	-0.045	-0.002	39.295	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	1170	SER	0	0.089	0.036	41.809	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	1171	SER	0	-0.082	-0.050	36.437	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	1172	CYS	0	0.001	0.021	36.052	0.008	0.008	0.000	0.000	0.000	0.000
109	A	1173	PRO	0	-0.009	0.012	32.624	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	1174	LEU	0	-0.010	-0.010	34.975	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	1175	LEU	0	-0.044	-0.015	33.857	0.002	0.002	0.000	0.000	0.000	0.000
112	A	1176	ARG	1	0.854	0.884	28.961	-0.097	-0.097	0.000	0.000	0.000	0.000
113	A	1177	THR	0	-0.010	-0.001	34.070	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	1178	LEU	0	0.007	0.011	35.782	0.008	0.008	0.000	0.000	0.000	0.000
115	A	1179	ASP	-1	-0.808	-0.866	37.317	0.078	0.078	0.000	0.000	0.000	0.000
116	A	1180	VAL	0	0.009	-0.007	39.004	0.006	0.006	0.000	0.000	0.000	0.000
117	A	1181	GLN	0	-0.014	-0.021	39.977	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	1182	TRP	0	0.035	0.010	42.271	0.005	0.005	0.000	0.000	0.000	0.000
119	A	1183	VAL	0	-0.097	-0.030	41.644	0.002	0.002	0.000	0.000	0.000	0.000
120	A	1184	GLU	-1	-0.816	-0.912	44.191	0.057	0.057	0.000	0.000	0.000	0.000
121	A	1185	GLY	0	-0.041	-0.026	46.697	0.002	0.002	0.000	0.000	0.000	0.000
122	A	1186	LEU	0	-0.071	-0.029	45.188	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	1187	LYS	1	0.935	0.944	48.712	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	1188	ASP	-1	-0.727	-0.815	51.552	0.043	0.043	0.000	0.000	0.000	0.000
125	A	1189	ALA	0	-0.056	-0.030	53.208	0.000	0.000	0.000	0.000	0.000	0.000
126	A	1190	GLN	0	0.060	0.035	48.845	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	1191	MET	0	0.037	0.013	47.319	0.003	0.003	0.000	0.000	0.000	0.000
128	A	1192	ARG	1	0.900	0.956	49.470	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	1193	ASP	-1	-0.864	-0.926	49.078	0.054	0.054	0.000	0.000	0.000	0.000
130	A	1194	LEU	0	-0.076	-0.042	42.659	0.002	0.002	0.000	0.000	0.000	0.000
131	A	1195	LEU	0	-0.033	-0.007	45.628	0.001	0.001	0.000	0.000	0.000	0.000
132	A	1196	SER	0	-0.071	-0.025	47.757	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	1197	PRO	0	-0.016	-0.009	47.836	0.002	0.002	0.000	0.000	0.000	0.000
134	A	1198	PRO	0	-0.004	-0.007	45.808	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	1199	THR	0	0.035	0.015	48.764	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	1200	ASP	-1	-0.775	-0.867	50.335	0.039	0.039	0.000	0.000	0.000	0.000
137	A	1201	ASN	0	-0.004	0.003	52.788	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1202	ARG	1	0.751	0.842	50.141	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	1203	PRO	0	0.038	0.035	56.832	0.001	0.001	0.000	0.000	0.000	0.000
140	A	1204	GLY	0	0.030	0.002	59.161	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1205	GLN	0	-0.065	-0.043	55.648	0.002	0.002	0.000	0.000	0.000	0.000
142	A	1206	MET	0	0.016	0.024	52.119	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1207	ASP	-1	-0.772	-0.854	48.421	0.034	0.034	0.000	0.000	0.000	0.000
144	A	1208	ASN	0	0.026	0.014	47.376	0.004	0.004	0.000	0.000	0.000	0.000
145	A	1209	ARG	1	0.877	0.913	45.538	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	1210	SER	0	0.011	0.002	45.002	0.005	0.005	0.000	0.000	0.000	0.000
147	A	1211	LYS	1	0.839	0.903	38.538	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	1212	LEU	0	0.012	0.001	40.171	0.004	0.004	0.000	0.000	0.000	0.000
149	A	1213	ARG	1	0.908	0.956	40.640	-0.052	-0.052	0.000	0.000	0.000	0.000
150	A	1214	ASN	0	-0.043	-0.030	37.115	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	1215	ILE	0	-0.018	0.010	38.912	0.002	0.002	0.000	0.000	0.000	0.000
152	A	1216	VAL	0	0.005	-0.002	38.204	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	1217	GLU	-1	-0.802	-0.892	37.837	0.062	0.062	0.000	0.000	0.000	0.000
154	A	1218	LEU	0	0.002	-0.009	39.714	0.005	0.005	0.000	0.000	0.000	0.000
155	A	1219	ARG	1	0.803	0.892	38.781	-0.072	-0.072	0.000	0.000	0.000	0.000
156	A	1220	LEU	0	-0.003	-0.019	42.701	0.003	0.003	0.000	0.000	0.000	0.000
157	A	1221	ALA	0	0.041	0.012	44.884	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	1222	GLY	0	0.032	0.000	46.314	0.004	0.004	0.000	0.000	0.000	0.000
159	A	1223	LEU	0	-0.068	-0.017	46.070	0.001	0.001	0.000	0.000	0.000	0.000
160	A	1224	ASP	-1	-0.806	-0.892	49.918	0.046	0.046	0.000	0.000	0.000	0.000
161	A	1225	ILE	0	-0.068	-0.031	49.965	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	1226	THR	0	0.022	-0.042	53.734	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	1227	ASP	-1	-0.770	-0.915	55.441	0.034	0.034	0.000	0.000	0.000	0.000
164	A	1228	ALA	0	-0.043	-0.015	56.649	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1229	SER	0	-0.026	-0.059	51.518	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1230	LEU	0	0.030	0.021	52.040	0.001	0.001	0.000	0.000	0.000	0.000
167	A	1231	ARG	1	0.978	0.999	53.014	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	1232	LEU	0	-0.034	-0.029	51.571	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1233	ILE	0	0.038	0.021	47.804	0.001	0.001	0.000	0.000	0.000	0.000
170	A	1234	ILE	0	-0.008	0.000	49.415	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1235	ARG	1	0.802	0.903	51.346	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	1236	HIS	0	0.002	-0.002	47.704	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	1237	MET	0	-0.004	0.016	43.314	0.002	0.002	0.000	0.000	0.000	0.000
174	A	1238	PRO	0	-0.040	-0.026	45.548	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	1239	LEU	0	0.015	0.005	40.713	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	1240	LEU	0	-0.020	0.016	43.229	0.001	0.001	0.000	0.000	0.000	0.000
177	A	1241	SER	0	0.000	0.013	41.966	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	1242	LYS	1	0.827	0.902	38.341	-0.052	-0.052	0.000	0.000	0.000	0.000
179	A	1243	LEU	0	0.024	0.008	43.206	0.004	0.004	0.000	0.000	0.000	0.000
180	A	1244	HIS	0	-0.005	-0.009	41.514	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	1245	LEU	0	0.015	-0.002	45.851	0.002	0.002	0.000	0.000	0.000	0.000
182	A	1246	SER	0	0.029	0.011	47.231	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	1247	TYR	0	0.011	0.000	48.400	0.003	0.003	0.000	0.000	0.000	0.000
184	A	1248	CYS	0	-0.028	0.020	50.066	0.002	0.002	0.000	0.000	0.000	0.000
185	A	1249	ASN	0	0.069	0.018	52.799	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	1250	HIS	0	-0.061	-0.021	56.123	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	1251	VAL	0	-0.001	0.021	53.349	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	1252	THR	0	0.018	0.013	56.812	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	1253	ASP	-1	-0.703	-0.834	58.557	0.027	0.027	0.000	0.000	0.000	0.000
190	A	1254	GLN	0	0.042	0.034	59.881	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1255	SER	0	-0.030	-0.030	55.621	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1256	ILE	0	0.061	0.032	54.247	0.000	0.000	0.000	0.000	0.000	0.000
193	A	1257	ASN	0	-0.014	0.014	56.810	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	1258	LEU	0	-0.054	-0.033	57.445	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	1259	LEU	0	-0.040	-0.009	51.181	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1260	THR	0	0.011	0.000	54.225	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	1261	ALA	0	0.025	0.027	56.238	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	1262	VAL	0	0.016	-0.011	57.621	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1263	GLY	0	0.019	0.010	57.918	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1264	THR	0	-0.054	-0.019	54.517	0.001	0.001	0.000	0.000	0.000	0.000
201	A	1265	THR	0	0.032	0.004	49.599	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	1266	THR	0	0.006	-0.025	49.214	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1267	ARG	1	0.868	0.976	50.969	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	1268	ASP	-1	-0.835	-0.935	51.474	0.019	0.019	0.000	0.000	0.000	0.000
205	A	1269	SER	0	-0.035	-0.019	45.950	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1270	LEU	0	-0.040	-0.019	46.440	0.002	0.002	0.000	0.000	0.000	0.000
207	A	1271	THR	0	-0.030	-0.004	43.643	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1272	GLU	-1	-0.824	-0.902	41.584	0.044	0.044	0.000	0.000	0.000	0.000
209	A	1273	ILE	0	-0.004	0.000	45.985	0.002	0.002	0.000	0.000	0.000	0.000
210	A	1274	ASN	0	0.005	0.008	44.999	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	1275	LEU	0	0.026	0.001	48.177	0.002	0.002	0.000	0.000	0.000	0.000
212	A	1276	SER	0	0.021	0.011	49.135	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1277	ASP	-1	-0.757	-0.895	51.150	0.043	0.043	0.000	0.000	0.000	0.000
214	A	1278	CYS	0	-0.099	-0.017	52.836	0.001	0.001	0.000	0.000	0.000	0.000
215	A	1279	ASN	0	0.006	-0.027	55.428	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	1280	LYS	1	0.873	0.924	58.915	-0.036	-0.036	0.000	0.000	0.000	0.000
217	A	1281	VAL	0	-0.034	0.005	56.154	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	1282	THR	0	0.020	-0.017	59.463	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1283	ASP	-1	-0.714	-0.839	60.654	0.023	0.023	0.000	0.000	0.000	0.000
220	A	1284	GLN	0	-0.052	-0.019	62.327	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	1285	CYS	0	-0.079	-0.040	57.997	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1286	LEU	0	0.051	0.019	57.134	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1287	SER	0	-0.005	0.004	59.464	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	1288	PHE	0	-0.034	-0.035	58.898	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	1289	PHE	0	0.081	0.027	53.072	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1290	LYS	1	0.894	0.947	56.205	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	1291	ARG	1	0.766	0.892	58.032	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	1292	CYS	0	-0.100	-0.052	52.704	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1293	GLY	0	0.039	0.032	53.567	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1294	ASN	0	-0.074	-0.050	47.988	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	1295	ILE	0	-0.029	0.003	48.338	0.002	0.002	0.000	0.000	0.000	0.000
232	A	1296	CYS	0	-0.060	-0.043	46.060	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	1297	HIS	0	-0.033	-0.024	45.177	0.001	0.001	0.000	0.000	0.000	0.000
234	A	1298	ILE	0	0.050	0.022	47.761	0.001	0.001	0.000	0.000	0.000	0.000
235	A	1299	ASP	-1	-0.777	-0.852	47.658	0.039	0.039	0.000	0.000	0.000	0.000
236	A	1300	LEU	0	0.037	0.009	50.038	0.001	0.001	0.000	0.000	0.000	0.000
237	A	1301	ARG	1	0.841	0.881	45.706	-0.042	-0.042	0.000	0.000	0.000	0.000
238	A	1302	TYR	0	0.039	0.012	49.551	0.002	0.002	0.000	0.000	0.000	0.000
239	A	1303	CYS	0	-0.044	0.011	54.812	0.001	0.001	0.000	0.000	0.000	0.000
240	A	1304	LYS	1	0.796	0.870	56.269	-0.037	-0.037	0.000	0.000	0.000	0.000
241	A	1305	GLN	0	-0.037	-0.009	60.264	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	1306	VAL	0	0.001	0.019	57.702	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	1307	THR	0	-0.018	-0.037	60.615	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1308	LYS	1	0.844	0.907	58.684	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	1309	GLU	-1	-0.921	-0.959	60.478	0.016	0.016	0.000	0.000	0.000	0.000
246	A	1310	GLY	0	0.104	0.053	62.862	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	1311	CYS	0	-0.105	-0.053	57.505	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1312	GLU	-1	-0.783	-0.886	59.416	0.016	0.016	0.000	0.000	0.000	0.000
249	A	1313	GLN	0	-0.013	-0.010	60.975	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	1314	PHE	0	-0.029	-0.024	55.072	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1315	ILE	0	-0.034	-0.031	56.283	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	1316	ALA	0	0.004	0.013	58.833	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	1317	GLU	-1	-0.862	-0.904	62.334	0.014	0.014	0.000	0.000	0.000	0.000
254	A	1318	MET	0	-0.044	-0.012	56.144	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1319	SER	0	-0.073	-0.047	58.490	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	1320	VAL	0	-0.011	-0.001	59.485	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	1321	SER	0	-0.021	-0.009	57.741	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	1322	VAL	0	-0.055	-0.031	52.937	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1323	GLN	0	0.030	0.040	53.600	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	1324	PHE	0	-0.005	-0.013	51.444	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1325	GLY	0	0.060	0.018	52.755	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	1326	GLN	0	-0.039	-0.030	51.970	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1327	VAL	0	-0.052	-0.009	46.795	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	1328	GLU	-1	-0.861	-0.931	48.531	0.035	0.035	0.000	0.000	0.000	0.000
265	A	1329	GLU	-1	-0.857	-0.943	51.604	0.027	0.027	0.000	0.000	0.000	0.000
266	A	1330	LYS	1	0.864	0.925	54.284	-0.029	-0.029	0.000	0.000	0.000	0.000
267	A	1331	LEU	0	-0.077	-0.006	46.883	0.000	0.000	0.000	0.000	0.000	0.000
268	A	1332	LEU	0	-0.005	-0.008	51.286	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	1333	GLN	0	0.013	-0.006	44.757	0.004	0.004	0.000	0.000	0.000	0.000
270	A	1334	LYS	1	0.933	0.983	48.637	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	1335	LEU	0	-0.026	-0.009	47.635	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)