FMO DATABASE

FMODB ID: N1MRQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3674710.966069
FMO2-HF: Nuclear repulsion	3561576.203289
FMO2-HF: Total energy	-113134.76278
FMO2-MP2: Total energy	-113450.419286

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.
-13.705	-11.91	17.181	-6.949	-12.028	0.012

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 : 0.027 / q_NPA : 0.030

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	0.908	0.957	3.856	0.304	1.797	-0.013	-0.671	-0.809	0.004
4	A	1068	GLU	-1	-0.876	-0.958	5.403	0.477	0.477	0.000	0.000	0.000	0.000
5	A	1069	VAL	0	0.042	0.033	5.490	0.279	0.279	0.000	0.000	0.000	0.000
6	A	1070	TRP	0	0.041	0.009	1.937	-0.857	0.573	5.146	-2.276	-4.301	-0.012
7	A	1071	MET	0	-0.069	-0.024	6.224	0.369	0.369	0.000	0.000	0.000	0.000
8	A	1072	ALA	0	0.022	0.022	9.172	0.014	0.014	0.000	0.000	0.000	0.000
9	A	1073	VAL	0	0.031	0.015	8.701	0.026	0.026	0.000	0.000	0.000	0.000
10	A	1074	PHE	0	-0.016	-0.043	6.106	0.030	0.030	0.000	0.000	0.000	0.000
11	A	1075	SER	0	-0.054	-0.025	11.249	-0.073	-0.073	0.000	0.000	0.000	0.000
12	A	1076	TYR	0	0.022	0.017	14.081	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	1077	LEU	0	-0.056	-0.006	11.005	0.009	0.009	0.000	0.000	0.000	0.000
14	A	1078	SER	0	0.053	0.031	15.606	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	1079	HIS	1	0.885	0.914	16.332	-0.319	-0.319	0.000	0.000	0.000	0.000
16	A	1080	GLN	0	0.063	0.038	16.879	0.037	0.037	0.000	0.000	0.000	0.000
17	A	1081	ASP	-1	-0.793	-0.896	13.920	0.484	0.484	0.000	0.000	0.000	0.000
18	A	1082	LEU	0	-0.001	-0.004	11.884	0.133	0.133	0.000	0.000	0.000	0.000
19	A	1083	CYS	0	-0.063	-0.043	12.140	0.124	0.124	0.000	0.000	0.000	0.000
20	A	1084	VAL	0	0.003	0.005	11.460	0.028	0.028	0.000	0.000	0.000	0.000
21	A	1085	CYS	0	0.005	-0.003	8.358	0.050	0.050	0.000	0.000	0.000	0.000
22	A	1086	MET	0	-0.092	-0.037	7.904	0.215	0.215	0.000	0.000	0.000	0.000
23	A	1087	ARG	1	0.914	0.950	10.203	-0.511	-0.511	0.000	0.000	0.000	0.000
24	A	1088	VAL	0	-0.026	0.027	4.385	-0.167	-0.104	-0.001	-0.004	-0.058	0.000
25	A	1089	CYS	0	0.028	0.029	3.658	-0.042	0.384	0.174	-0.113	-0.486	0.000
26	A	1090	ARG	1	0.997	0.989	5.919	-0.552	-0.552	0.000	0.000	0.000	0.000
27	A	1091	THR	0	0.031	0.007	4.345	-1.320	-0.964	0.014	-0.100	-0.270	0.001
28	A	1092	TRP	0	0.065	0.002	2.360	-6.514	-9.677	10.247	-2.992	-4.092	0.020
29	A	1093	ASN	0	0.013	0.038	6.611	-0.726	-0.726	0.000	0.000	0.000	0.000
30	A	1094	ARG	1	0.928	0.950	9.217	-1.208	-1.208	0.000	0.000	0.000	0.000
31	A	1095	TRP	0	0.012	0.006	2.390	-1.517	-0.327	1.614	-0.793	-2.012	-0.001
32	A	1096	CYS	0	0.056	0.040	9.134	-0.228	-0.228	0.000	0.000	0.000	0.000
33	A	1097	CYS	0	-0.074	-0.018	11.001	-0.260	-0.260	0.000	0.000	0.000	0.000
34	A	1098	ASP	-1	-0.749	-0.858	12.206	0.285	0.285	0.000	0.000	0.000	0.000
35	A	1099	LYS	1	1.046	1.020	14.113	-0.217	-0.217	0.000	0.000	0.000	0.000
36	A	1100	ARG	1	0.812	0.875	11.753	-0.277	-0.277	0.000	0.000	0.000	0.000
37	A	1101	LEU	0	-0.010	0.011	11.668	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	1102	TRP	0	-0.076	-0.071	15.103	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	1103	THR	0	0.029	0.020	19.473	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	1104	ARG	1	1.001	0.999	22.260	-0.163	-0.163	0.000	0.000	0.000	0.000
41	A	1105	ILE	0	-0.043	-0.020	22.119	0.029	0.029	0.000	0.000	0.000	0.000
42	A	1106	ASP	-1	-0.816	-0.908	24.778	0.160	0.160	0.000	0.000	0.000	0.000
43	A	1107	LEU	0	-0.073	-0.047	25.093	0.021	0.021	0.000	0.000	0.000	0.000
44	A	1108	ASN	0	0.107	0.054	28.227	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	1109	HIS	1	0.882	0.940	30.776	-0.118	-0.118	0.000	0.000	0.000	0.000
46	A	1110	CYS	0	-0.031	0.004	28.135	0.005	0.005	0.000	0.000	0.000	0.000
47	A	1111	LYS	1	0.992	0.994	31.152	-0.135	-0.135	0.000	0.000	0.000	0.000
48	A	1112	SER	0	-0.022	-0.019	30.073	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	1113	ILE	0	0.071	0.031	29.609	0.014	0.014	0.000	0.000	0.000	0.000
50	A	1114	THR	0	0.024	0.010	26.195	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	1115	PRO	0	0.051	0.010	27.791	0.010	0.010	0.000	0.000	0.000	0.000
52	A	1116	LEU	0	0.023	0.007	22.651	0.010	0.010	0.000	0.000	0.000	0.000
53	A	1117	MET	0	0.002	0.017	23.445	0.029	0.029	0.000	0.000	0.000	0.000
54	A	1118	LEU	0	0.018	-0.001	24.334	0.012	0.012	0.000	0.000	0.000	0.000
55	A	1119	SER	0	-0.013	0.002	23.449	0.012	0.012	0.000	0.000	0.000	0.000
56	A	1120	GLY	0	0.014	-0.003	20.709	0.020	0.020	0.000	0.000	0.000	0.000
57	A	1121	ILE	0	0.041	0.028	21.136	0.032	0.032	0.000	0.000	0.000	0.000
58	A	1122	ILE	0	0.004	0.000	23.396	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	1123	ARG	1	0.823	0.911	13.878	-0.721	-0.721	0.000	0.000	0.000	0.000
60	A	1124	ARG	1	0.851	0.927	16.956	-0.481	-0.481	0.000	0.000	0.000	0.000
61	A	1125	GLN	0	-0.116	-0.055	20.001	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	1126	PRO	0	0.017	0.024	22.714	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	1127	VAL	0	-0.032	-0.017	23.841	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	1128	SER	0	-0.050	-0.044	26.243	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	1129	LEU	0	-0.027	-0.021	26.907	0.022	0.022	0.000	0.000	0.000	0.000
66	A	1130	ASP	-1	-0.807	-0.900	29.173	0.129	0.129	0.000	0.000	0.000	0.000
67	A	1131	LEU	0	-0.030	-0.027	29.975	0.012	0.012	0.000	0.000	0.000	0.000
68	A	1132	SER	0	0.023	0.024	32.576	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	1133	TRP	0	-0.005	-0.003	34.352	0.006	0.006	0.000	0.000	0.000	0.000
70	A	1134	THR	0	-0.087	-0.044	31.750	0.002	0.002	0.000	0.000	0.000	0.000
71	A	1135	ASN	0	-0.024	-0.010	34.923	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	1136	ILE	0	0.005	0.022	32.662	0.001	0.001	0.000	0.000	0.000	0.000
73	A	1137	SER	0	0.011	0.003	36.120	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	1138	LYS	1	1.015	1.002	37.304	-0.078	-0.078	0.000	0.000	0.000	0.000
75	A	1139	LYS	1	0.959	0.981	36.540	-0.114	-0.114	0.000	0.000	0.000	0.000
76	A	1140	GLN	0	0.032	0.005	32.891	0.000	0.000	0.000	0.000	0.000	0.000
77	A	1141	LEU	0	0.061	0.038	33.151	0.011	0.011	0.000	0.000	0.000	0.000
78	A	1142	SER	0	0.024	0.004	34.755	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	1143	TRP	0	-0.038	-0.018	28.622	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	1144	LEU	0	-0.005	-0.008	28.213	0.007	0.007	0.000	0.000	0.000	0.000
81	A	1145	ILE	0	0.022	0.012	30.694	0.005	0.005	0.000	0.000	0.000	0.000
82	A	1146	ASN	0	0.025	0.009	33.151	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	1147	ARG	1	0.836	0.930	28.069	-0.160	-0.160	0.000	0.000	0.000	0.000
84	A	1148	LEU	0	0.003	0.014	26.205	0.016	0.016	0.000	0.000	0.000	0.000
85	A	1149	PRO	0	0.063	0.028	27.494	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	1150	GLY	0	-0.023	-0.011	27.518	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	1151	LEU	0	0.024	0.019	28.380	0.002	0.002	0.000	0.000	0.000	0.000
88	A	1152	ARG	1	0.809	0.905	29.913	-0.115	-0.115	0.000	0.000	0.000	0.000
89	A	1153	ASP	-1	-0.730	-0.816	30.657	0.107	0.107	0.000	0.000	0.000	0.000
90	A	1154	LEU	0	-0.008	-0.007	31.381	0.014	0.014	0.000	0.000	0.000	0.000
91	A	1155	VAL	0	0.023	0.017	33.398	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	1156	LEU	0	-0.018	-0.030	34.784	0.009	0.009	0.000	0.000	0.000	0.000
93	A	1157	SER	0	0.031	0.007	37.463	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	1158	GLY	0	0.060	0.013	38.323	0.007	0.007	0.000	0.000	0.000	0.000
95	A	1159	CYS	0	-0.116	-0.033	37.691	0.004	0.004	0.000	0.000	0.000	0.000
96	A	1160	SER	0	0.083	0.048	40.407	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	1161	TRP	0	0.102	0.046	42.607	0.004	0.004	0.000	0.000	0.000	0.000
98	A	1162	ILE	0	0.029	0.008	43.525	0.001	0.001	0.000	0.000	0.000	0.000
99	A	1163	ALA	0	-0.032	-0.017	38.948	0.002	0.002	0.000	0.000	0.000	0.000
100	A	1164	VAL	0	0.059	0.021	40.364	0.003	0.003	0.000	0.000	0.000	0.000
101	A	1165	SER	0	-0.023	-0.016	41.577	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	1166	ALA	0	-0.060	-0.042	38.881	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	1167	LEU	0	-0.044	-0.033	37.544	0.002	0.002	0.000	0.000	0.000	0.000
104	A	1168	CYS	0	-0.025	0.004	40.613	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	1169	SER	0	-0.044	-0.005	39.595	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	1170	SER	0	0.059	0.020	41.828	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	1171	SER	0	-0.104	-0.060	36.491	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	1172	CYS	0	0.001	0.019	36.080	0.008	0.008	0.000	0.000	0.000	0.000
109	A	1173	PRO	0	-0.012	0.005	32.757	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	1174	LEU	0	-0.028	-0.023	35.019	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	1175	LEU	0	-0.041	-0.016	34.017	0.002	0.002	0.000	0.000	0.000	0.000
112	A	1176	ARG	1	0.954	0.965	29.212	-0.104	-0.104	0.000	0.000	0.000	0.000
113	A	1177	THR	0	-0.019	-0.019	34.099	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	1178	LEU	0	0.007	0.012	35.870	0.008	0.008	0.000	0.000	0.000	0.000
115	A	1179	ASP	-1	-0.813	-0.899	37.485	0.088	0.088	0.000	0.000	0.000	0.000
116	A	1180	VAL	0	0.001	-0.008	39.098	0.006	0.006	0.000	0.000	0.000	0.000
117	A	1181	GLN	0	-0.027	-0.013	40.124	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	1182	TRP	0	0.035	0.014	42.368	0.005	0.005	0.000	0.000	0.000	0.000
119	A	1183	VAL	0	-0.097	-0.035	41.952	0.002	0.002	0.000	0.000	0.000	0.000
120	A	1184	GLU	-1	-0.844	-0.921	44.275	0.063	0.063	0.000	0.000	0.000	0.000
121	A	1185	GLY	0	-0.013	-0.017	46.768	0.002	0.002	0.000	0.000	0.000	0.000
122	A	1186	LEU	0	-0.067	-0.026	45.236	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	1187	LYS	1	0.990	0.988	48.781	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	1188	ASP	-1	-0.703	-0.799	51.630	0.047	0.047	0.000	0.000	0.000	0.000
125	A	1189	ALA	0	-0.060	-0.030	53.282	0.000	0.000	0.000	0.000	0.000	0.000
126	A	1190	GLN	0	0.074	0.040	48.780	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	1191	MET	0	0.034	0.011	47.210	0.004	0.004	0.000	0.000	0.000	0.000
128	A	1192	ARG	1	0.902	0.950	49.581	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	1193	ASP	-1	-0.874	-0.936	49.142	0.056	0.056	0.000	0.000	0.000	0.000
130	A	1194	LEU	0	-0.069	-0.040	42.694	0.002	0.002	0.000	0.000	0.000	0.000
131	A	1195	LEU	0	-0.029	-0.006	45.687	0.001	0.001	0.000	0.000	0.000	0.000
132	A	1196	SER	0	-0.108	-0.032	47.819	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	1197	PRO	0	0.011	-0.003	47.881	0.002	0.002	0.000	0.000	0.000	0.000
134	A	1198	PRO	0	-0.006	-0.009	45.940	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	1199	THR	0	0.022	0.006	48.795	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	1200	ASP	-1	-0.832	-0.917	50.355	0.039	0.039	0.000	0.000	0.000	0.000
137	A	1201	ASN	0	-0.008	0.001	52.806	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	1202	ARG	1	0.769	0.855	49.927	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	1203	PRO	0	0.037	0.033	56.849	0.001	0.001	0.000	0.000	0.000	0.000
140	A	1204	GLY	0	0.011	-0.008	59.188	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1205	GLN	0	-0.091	-0.056	55.750	0.002	0.002	0.000	0.000	0.000	0.000
142	A	1206	MET	0	0.012	0.022	52.189	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1207	ASP	-1	-0.771	-0.858	48.419	0.036	0.036	0.000	0.000	0.000	0.000
144	A	1208	ASN	0	0.041	0.031	47.447	0.004	0.004	0.000	0.000	0.000	0.000
145	A	1209	ARG	1	0.936	0.962	45.591	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	1210	SER	0	0.015	0.006	45.040	0.005	0.005	0.000	0.000	0.000	0.000
147	A	1211	LYS	1	0.906	0.948	39.024	-0.074	-0.074	0.000	0.000	0.000	0.000
148	A	1212	LEU	0	0.011	0.003	40.226	0.004	0.004	0.000	0.000	0.000	0.000
149	A	1213	ARG	1	0.900	0.954	40.714	-0.054	-0.054	0.000	0.000	0.000	0.000
150	A	1214	ASN	0	-0.035	-0.028	37.384	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	1215	ILE	0	-0.022	0.006	38.987	0.003	0.003	0.000	0.000	0.000	0.000
152	A	1216	VAL	0	0.013	-0.001	38.424	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	1217	GLU	-1	-0.846	-0.911	37.474	0.075	0.075	0.000	0.000	0.000	0.000
154	A	1218	LEU	0	0.003	-0.005	39.810	0.005	0.005	0.000	0.000	0.000	0.000
155	A	1219	ARG	1	0.806	0.890	38.442	-0.082	-0.082	0.000	0.000	0.000	0.000
156	A	1220	LEU	0	0.001	-0.021	42.807	0.003	0.003	0.000	0.000	0.000	0.000
157	A	1221	ALA	0	0.038	0.011	44.988	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	1222	GLY	0	0.028	-0.003	46.415	0.004	0.004	0.000	0.000	0.000	0.000
159	A	1223	LEU	0	-0.052	-0.008	46.317	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1224	ASP	-1	-0.901	-0.953	50.009	0.053	0.053	0.000	0.000	0.000	0.000
161	A	1225	ILE	0	-0.090	-0.045	50.653	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	1226	THR	0	-0.002	-0.079	53.828	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	1227	ASP	-1	-0.785	-0.915	55.533	0.038	0.038	0.000	0.000	0.000	0.000
164	A	1228	ALA	0	-0.049	-0.020	56.738	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1229	SER	0	-0.016	-0.042	51.681	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1230	LEU	0	0.040	0.027	52.123	0.001	0.001	0.000	0.000	0.000	0.000
167	A	1231	ARG	1	0.972	0.992	53.100	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	1232	LEU	0	-0.041	-0.040	51.595	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1233	ILE	0	0.021	0.017	47.828	0.001	0.001	0.000	0.000	0.000	0.000
170	A	1234	ILE	0	-0.017	0.006	49.494	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1235	ARG	1	0.917	0.964	51.422	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	1236	HIS	0	-0.055	-0.038	47.658	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	1237	MET	0	-0.007	0.022	43.459	0.002	0.002	0.000	0.000	0.000	0.000
174	A	1238	PRO	0	-0.030	-0.023	45.703	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	1239	LEU	0	0.011	0.005	40.835	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	1240	LEU	0	-0.013	0.022	43.318	0.002	0.002	0.000	0.000	0.000	0.000
177	A	1241	SER	0	0.011	0.047	42.058	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	1242	LYS	1	0.931	0.974	37.533	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	1243	LEU	0	0.027	0.012	43.311	0.004	0.004	0.000	0.000	0.000	0.000
180	A	1244	HIS	0	0.005	-0.003	41.480	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	1245	LEU	0	0.016	-0.007	45.965	0.002	0.002	0.000	0.000	0.000	0.000
182	A	1246	SER	0	0.028	0.010	47.440	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	1247	TYR	0	0.052	0.026	48.028	0.004	0.004	0.000	0.000	0.000	0.000
184	A	1248	CYS	0	-0.025	0.026	50.087	0.002	0.002	0.000	0.000	0.000	0.000
185	A	1249	ASN	0	0.057	0.002	52.909	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	1250	HIS	0	-0.028	-0.014	56.312	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	1251	VAL	0	-0.001	0.021	53.578	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	1252	THR	0	0.025	0.015	56.919	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	1253	ASP	-1	-0.680	-0.803	58.666	0.032	0.032	0.000	0.000	0.000	0.000
190	A	1254	GLN	0	0.058	0.041	59.989	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1255	SER	0	-0.050	-0.059	55.677	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1256	ILE	0	0.060	0.029	54.524	0.000	0.000	0.000	0.000	0.000	0.000
193	A	1257	ASN	0	-0.023	0.007	56.917	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	1258	LEU	0	-0.069	-0.038	57.471	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	1259	LEU	0	-0.042	-0.014	51.291	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1260	THR	0	0.026	0.002	54.321	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	1261	ALA	0	0.039	0.032	56.339	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	1262	VAL	0	-0.005	-0.010	57.713	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1263	GLY	0	0.023	0.012	57.997	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1264	THR	0	-0.059	-0.033	54.541	0.001	0.001	0.000	0.000	0.000	0.000
201	A	1265	THR	0	0.029	0.002	49.516	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	1266	THR	0	0.009	-0.020	49.270	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1267	ARG	1	0.868	0.977	51.061	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	1268	ASP	-1	-0.873	-0.947	51.330	0.022	0.022	0.000	0.000	0.000	0.000
205	A	1269	SER	0	-0.075	-0.054	46.203	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1270	LEU	0	-0.042	-0.024	46.540	0.002	0.002	0.000	0.000	0.000	0.000
207	A	1271	THR	0	-0.031	-0.009	43.424	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	1272	GLU	-1	-0.910	-0.973	41.910	0.052	0.052	0.000	0.000	0.000	0.000
209	A	1273	ILE	0	-0.008	-0.001	46.104	0.002	0.002	0.000	0.000	0.000	0.000
210	A	1274	ASN	0	0.007	0.009	45.404	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	1275	LEU	0	-0.001	-0.010	48.300	0.002	0.002	0.000	0.000	0.000	0.000
212	A	1276	SER	0	0.003	0.018	49.209	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1277	ASP	-1	-0.872	-0.957	51.279	0.050	0.050	0.000	0.000	0.000	0.000
214	A	1278	CYS	0	-0.092	-0.012	52.967	0.001	0.001	0.000	0.000	0.000	0.000
215	A	1279	ASN	0	-0.023	-0.048	55.550	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	1280	LYS	1	0.880	0.936	59.028	-0.040	-0.040	0.000	0.000	0.000	0.000
217	A	1281	VAL	0	-0.023	0.011	56.318	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	1282	THR	0	-0.005	-0.036	59.584	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1283	ASP	-1	-0.651	-0.764	60.779	0.028	0.028	0.000	0.000	0.000	0.000
220	A	1284	GLN	0	-0.051	-0.014	62.455	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	1285	CYS	0	-0.078	-0.036	58.106	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1286	LEU	0	0.062	0.025	57.409	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1287	SER	0	-0.001	0.008	59.587	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	1288	PHE	0	-0.038	-0.030	58.939	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	1289	PHE	0	0.076	0.018	53.406	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1290	LYS	1	0.879	0.936	56.321	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	1291	ARG	1	0.778	0.900	58.153	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	1292	CYS	0	-0.068	-0.033	52.821	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1293	GLY	0	0.051	0.039	53.675	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1294	ASN	0	-0.055	-0.043	48.046	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	1295	ILE	0	-0.034	-0.002	48.451	0.002	0.002	0.000	0.000	0.000	0.000
232	A	1296	CYS	0	-0.047	-0.035	46.155	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	1297	HIS	0	-0.025	-0.014	45.551	0.001	0.001	0.000	0.000	0.000	0.000
234	A	1298	ILE	0	0.056	0.021	47.889	0.001	0.001	0.000	0.000	0.000	0.000
235	A	1299	ASP	-1	-0.781	-0.854	47.695	0.047	0.047	0.000	0.000	0.000	0.000
236	A	1300	LEU	0	0.035	0.005	50.170	0.001	0.001	0.000	0.000	0.000	0.000
237	A	1301	ARG	1	0.905	0.917	45.596	-0.050	-0.050	0.000	0.000	0.000	0.000
238	A	1302	TYR	0	0.035	0.000	49.928	0.002	0.002	0.000	0.000	0.000	0.000
239	A	1303	CYS	0	-0.040	0.016	54.949	0.001	0.001	0.000	0.000	0.000	0.000
240	A	1304	LYS	1	0.969	0.966	57.180	-0.042	-0.042	0.000	0.000	0.000	0.000
241	A	1305	GLN	0	-0.031	-0.005	60.398	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	1306	VAL	0	-0.007	0.018	57.759	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	1307	THR	0	-0.120	-0.155	60.752	0.001	0.001	0.000	0.000	0.000	0.000
244	A	1308	LYS	1	0.964	0.976	58.850	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	1309	GLU	-1	-0.920	-0.951	60.620	0.021	0.021	0.000	0.000	0.000	0.000
246	A	1310	GLY	0	0.124	0.065	62.997	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	1311	CYS	0	-0.122	-0.062	57.700	0.001	0.001	0.000	0.000	0.000	0.000
248	A	1312	GLU	-1	-0.878	-0.950	59.553	0.021	0.021	0.000	0.000	0.000	0.000
249	A	1313	GLN	0	-0.013	-0.014	61.115	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	1314	PHE	0	-0.034	-0.029	55.376	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	1315	ILE	0	-0.054	-0.040	56.501	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	1316	ALA	0	0.012	0.017	58.968	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	1317	GLU	-1	-0.859	-0.899	62.469	0.017	0.017	0.000	0.000	0.000	0.000
254	A	1318	MET	0	-0.037	-0.009	56.427	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1319	SER	0	-0.056	-0.036	58.615	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	1320	VAL	0	-0.012	0.004	59.616	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	1321	SER	0	-0.032	-0.012	57.913	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	1322	VAL	0	-0.060	-0.033	53.081	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1323	GLN	0	0.064	0.065	53.723	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	1324	PHE	0	-0.018	-0.020	51.363	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1325	GLY	0	0.041	0.000	52.888	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	1326	GLN	0	-0.014	-0.013	52.112	0.001	0.001	0.000	0.000	0.000	0.000
263	A	1327	VAL	0	-0.049	-0.007	46.981	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	1328	GLU	-1	-0.914	-0.979	48.879	0.042	0.042	0.000	0.000	0.000	0.000
265	A	1329	GLU	-1	-0.869	-0.930	51.753	0.033	0.033	0.000	0.000	0.000	0.000
266	A	1330	LYS	1	0.836	0.909	54.424	-0.034	-0.034	0.000	0.000	0.000	0.000
267	A	1331	LEU	0	-0.067	0.000	46.926	0.001	0.001	0.000	0.000	0.000	0.000
268	A	1332	LEU	0	-0.018	-0.010	51.438	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	1333	GLN	0	0.020	-0.005	45.051	0.005	0.005	0.000	0.000	0.000	0.000
270	A	1334	LYS	1	0.952	0.991	48.547	-0.023	-0.023	0.000	0.000	0.000	0.000
271	A	1335	LEU	0	-0.046	-0.018	47.882	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)