FMO DATABASE

FMODB ID: JQ5V9

Calculation Name: 1D3U-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D3U

Chain ID: B

ChEMBL ID:

UniProt ID: P62001

Base Structure: X-ray

Registration Date: 2023-09-24

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2221105.533622
FMO2-HF: Nuclear repulsion	2142679.93176
FMO2-HF: Total energy	-78425.601862
FMO2-MP2: Total energy	-78657.975633

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:1100:MET)

Summations of interaction energy for fragment #1(B:1100: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.
-6.809	-1.547	0.74	-2.402	-3.599	0.012

Interaction energy analysis for fragmet #1(B:1100:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.035

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	1102	SER	0	0.021	0.021	2.984	-3.860	-0.778	0.323	-1.508	-1.897	0.015
4	B	1103	ASP	-1	-0.819	-0.923	3.148	4.787	6.115	0.329	-0.640	-1.017	-0.004
5	B	1104	ALA	0	0.007	-0.014	4.848	0.802	0.880	-0.001	-0.001	-0.075	0.000
6	B	1105	ALA	0	-0.052	-0.022	6.971	-0.174	-0.174	0.000	0.000	0.000	0.000
7	B	1106	GLU	-1	-0.880	-0.952	7.371	1.104	1.104	0.000	0.000	0.000	0.000
8	B	1107	ARG	1	0.932	0.979	3.223	-6.954	-6.180	0.089	-0.253	-0.610	0.001
9	B	1108	ASN	0	-0.006	-0.004	8.888	-0.275	-0.275	0.000	0.000	0.000	0.000
10	B	1109	LEU	0	-0.038	-0.011	11.906	-0.177	-0.177	0.000	0.000	0.000	0.000
11	B	1110	ALA	0	0.026	0.012	11.598	-0.129	-0.129	0.000	0.000	0.000	0.000
12	B	1111	PHE	0	0.013	0.010	12.922	-0.121	-0.121	0.000	0.000	0.000	0.000
13	B	1112	ALA	0	-0.004	-0.014	14.697	-0.096	-0.096	0.000	0.000	0.000	0.000
14	B	1113	LEU	0	-0.020	-0.022	16.250	-0.079	-0.079	0.000	0.000	0.000	0.000
15	B	1114	SER	0	0.020	0.025	16.410	-0.049	-0.049	0.000	0.000	0.000	0.000
16	B	1115	GLU	-1	-0.837	-0.880	18.941	0.303	0.303	0.000	0.000	0.000	0.000
17	B	1116	LEU	0	-0.077	-0.055	20.934	-0.039	-0.039	0.000	0.000	0.000	0.000
18	B	1117	ASP	-1	-0.888	-0.947	21.738	0.247	0.247	0.000	0.000	0.000	0.000
19	B	1118	ARG	1	0.772	0.856	22.984	-0.322	-0.322	0.000	0.000	0.000	0.000
20	B	1119	ILE	0	-0.047	-0.038	24.836	-0.029	-0.029	0.000	0.000	0.000	0.000
21	B	1120	THR	0	0.003	-0.008	26.677	-0.018	-0.018	0.000	0.000	0.000	0.000
22	B	1121	ALA	0	0.076	0.054	27.589	-0.020	-0.020	0.000	0.000	0.000	0.000
23	B	1122	GLN	0	-0.060	-0.031	29.013	-0.026	-0.026	0.000	0.000	0.000	0.000
24	B	1123	LEU	0	-0.026	-0.018	30.925	-0.013	-0.013	0.000	0.000	0.000	0.000
25	B	1124	LYS	1	0.940	0.975	32.338	-0.139	-0.139	0.000	0.000	0.000	0.000
26	B	1125	LEU	0	-0.060	-0.027	30.380	-0.012	-0.012	0.000	0.000	0.000	0.000
27	B	1126	PRO	0	0.016	0.001	31.603	0.004	0.004	0.000	0.000	0.000	0.000
28	B	1127	ARG	1	1.039	1.023	27.616	-0.134	-0.134	0.000	0.000	0.000	0.000
29	B	1128	HIS	0	0.060	0.025	29.320	0.010	0.010	0.000	0.000	0.000	0.000
30	B	1129	VAL	0	-0.012	-0.006	30.601	0.001	0.001	0.000	0.000	0.000	0.000
31	B	1130	GLU	-1	-0.895	-0.947	24.725	0.219	0.219	0.000	0.000	0.000	0.000
32	B	1131	GLU	-1	-0.905	-0.973	25.648	0.144	0.144	0.000	0.000	0.000	0.000
33	B	1132	GLU	-1	-0.824	-0.885	25.839	0.125	0.125	0.000	0.000	0.000	0.000
34	B	1133	ALA	0	-0.021	-0.015	26.048	0.004	0.004	0.000	0.000	0.000	0.000
35	B	1134	ALA	0	0.057	0.021	21.691	0.019	0.019	0.000	0.000	0.000	0.000
36	B	1135	ARG	1	0.793	0.878	21.909	-0.104	-0.104	0.000	0.000	0.000	0.000
37	B	1136	LEU	0	-0.034	-0.017	23.570	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	1137	TYR	0	0.074	0.017	16.761	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	1138	ARG	1	0.966	0.974	16.919	-0.273	-0.273	0.000	0.000	0.000	0.000
40	B	1139	GLU	-1	-0.826	-0.896	19.854	0.102	0.102	0.000	0.000	0.000	0.000
41	B	1140	ALA	0	0.003	-0.007	21.942	-0.011	-0.011	0.000	0.000	0.000	0.000
42	B	1141	VAL	0	-0.020	-0.001	15.353	0.000	0.000	0.000	0.000	0.000	0.000
43	B	1142	ARG	1	0.860	0.926	18.276	-0.097	-0.097	0.000	0.000	0.000	0.000
44	B	1143	LYS	1	0.880	0.952	19.399	-0.124	-0.124	0.000	0.000	0.000	0.000
45	B	1144	GLY	0	-0.017	-0.008	19.251	-0.009	-0.009	0.000	0.000	0.000	0.000
46	B	1145	LEU	0	-0.060	-0.044	20.277	0.001	0.001	0.000	0.000	0.000	0.000
47	B	1146	ILE	0	0.061	0.023	18.052	-0.008	-0.008	0.000	0.000	0.000	0.000
48	B	1147	ARG	1	0.956	0.983	17.620	-0.206	-0.206	0.000	0.000	0.000	0.000
49	B	1148	GLY	0	0.019	0.016	20.538	-0.032	-0.032	0.000	0.000	0.000	0.000
50	B	1149	ARG	1	0.829	0.923	22.232	-0.248	-0.248	0.000	0.000	0.000	0.000
51	B	1150	SER	0	0.057	0.040	20.610	0.020	0.020	0.000	0.000	0.000	0.000
52	B	1151	ILE	0	0.061	0.021	15.231	-0.037	-0.037	0.000	0.000	0.000	0.000
53	B	1152	GLU	-1	-0.840	-0.929	19.695	0.427	0.427	0.000	0.000	0.000	0.000
54	B	1153	SER	0	-0.051	-0.029	22.232	-0.036	-0.036	0.000	0.000	0.000	0.000
55	B	1154	VAL	0	-0.021	-0.027	21.976	-0.027	-0.027	0.000	0.000	0.000	0.000
56	B	1155	MET	0	0.006	0.030	20.320	-0.041	-0.041	0.000	0.000	0.000	0.000
57	B	1156	ALA	0	0.066	0.039	23.515	-0.024	-0.024	0.000	0.000	0.000	0.000
58	B	1157	ALA	0	-0.041	-0.015	26.734	-0.023	-0.023	0.000	0.000	0.000	0.000
59	B	1158	CYS	0	-0.068	-0.032	24.849	-0.020	-0.020	0.000	0.000	0.000	0.000
60	B	1159	VAL	0	0.083	0.057	26.398	-0.017	-0.017	0.000	0.000	0.000	0.000
61	B	1160	TYR	0	0.022	0.015	28.824	-0.020	-0.020	0.000	0.000	0.000	0.000
62	B	1161	ALA	0	-0.045	-0.039	29.925	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	1162	ALA	0	0.027	0.023	29.404	-0.013	-0.013	0.000	0.000	0.000	0.000
64	B	1163	CYS	0	-0.030	-0.011	31.462	-0.011	-0.011	0.000	0.000	0.000	0.000
65	B	1164	ARG	1	0.874	0.933	34.582	-0.114	-0.114	0.000	0.000	0.000	0.000
66	B	1165	LEU	0	-0.064	-0.046	31.621	-0.011	-0.011	0.000	0.000	0.000	0.000
67	B	1166	LEU	0	-0.021	-0.015	32.470	-0.008	-0.008	0.000	0.000	0.000	0.000
68	B	1167	LYS	1	0.768	0.907	36.561	-0.086	-0.086	0.000	0.000	0.000	0.000
69	B	1168	VAL	0	0.040	0.034	36.003	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	1169	PRO	0	0.007	0.000	37.944	0.007	0.007	0.000	0.000	0.000	0.000
71	B	1170	ARG	1	0.894	0.959	35.322	-0.125	-0.125	0.000	0.000	0.000	0.000
72	B	1171	THR	0	-0.013	-0.015	38.052	0.000	0.000	0.000	0.000	0.000	0.000
73	B	1172	LEU	0	-0.026	-0.025	32.967	0.005	0.005	0.000	0.000	0.000	0.000
74	B	1173	ASP	-1	-0.847	-0.940	34.603	0.135	0.135	0.000	0.000	0.000	0.000
75	B	1174	GLU	-1	-0.766	-0.873	35.475	0.129	0.129	0.000	0.000	0.000	0.000
76	B	1175	ILE	0	-0.013	-0.004	29.810	0.007	0.007	0.000	0.000	0.000	0.000
77	B	1176	ALA	0	-0.069	-0.047	31.028	0.013	0.013	0.000	0.000	0.000	0.000
78	B	1177	ASP	-1	-0.797	-0.877	31.912	0.152	0.152	0.000	0.000	0.000	0.000
79	B	1178	ILE	0	0.000	0.024	28.932	0.005	0.005	0.000	0.000	0.000	0.000
80	B	1179	ALA	0	-0.025	0.002	27.207	0.023	0.023	0.000	0.000	0.000	0.000
81	B	1180	ARG	1	0.973	0.991	20.060	-0.403	-0.403	0.000	0.000	0.000	0.000
82	B	1181	VAL	0	-0.033	-0.014	25.489	0.003	0.003	0.000	0.000	0.000	0.000
83	B	1182	ASP	-1	-0.748	-0.889	28.160	0.180	0.180	0.000	0.000	0.000	0.000
84	B	1183	LYS	1	0.944	0.962	31.355	-0.122	-0.122	0.000	0.000	0.000	0.000
85	B	1184	LYS	1	0.899	0.958	33.629	-0.148	-0.148	0.000	0.000	0.000	0.000
86	B	1185	GLU	-1	-0.848	-0.921	27.544	0.217	0.217	0.000	0.000	0.000	0.000
87	B	1186	ILE	0	0.088	0.047	28.441	0.000	0.000	0.000	0.000	0.000	0.000
88	B	1187	GLY	0	0.003	-0.004	30.121	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	1188	ARG	1	0.861	0.915	30.700	-0.168	-0.168	0.000	0.000	0.000	0.000
90	B	1189	SER	0	0.038	0.028	26.748	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	1190	TYR	0	0.044	0.014	28.625	-0.008	-0.008	0.000	0.000	0.000	0.000
92	B	1191	ARG	1	0.901	0.953	30.686	-0.141	-0.141	0.000	0.000	0.000	0.000
93	B	1192	PHE	0	-0.036	-0.011	25.759	-0.011	-0.011	0.000	0.000	0.000	0.000
94	B	1193	ILE	0	0.072	0.032	25.379	-0.010	-0.010	0.000	0.000	0.000	0.000
95	B	1194	ALA	0	0.028	0.014	28.334	-0.009	-0.009	0.000	0.000	0.000	0.000
96	B	1195	ARG	1	0.923	0.952	31.620	-0.121	-0.121	0.000	0.000	0.000	0.000
97	B	1196	ASN	0	-0.040	-0.029	27.906	-0.017	-0.017	0.000	0.000	0.000	0.000
98	B	1197	LEU	0	-0.028	0.013	25.409	-0.006	-0.006	0.000	0.000	0.000	0.000
99	B	1198	ASN	0	-0.047	-0.020	29.429	-0.007	-0.007	0.000	0.000	0.000	0.000
100	B	1199	LEU	0	0.015	0.014	30.363	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	1200	THR	0	0.020	-0.005	34.156	0.002	0.002	0.000	0.000	0.000	0.000
102	B	1201	PRO	0	0.067	0.008	37.785	0.002	0.002	0.000	0.000	0.000	0.000
103	B	1202	LYS	1	0.981	0.993	40.508	-0.047	-0.047	0.000	0.000	0.000	0.000
104	B	1203	LYS	1	0.918	0.967	34.394	-0.072	-0.072	0.000	0.000	0.000	0.000
105	B	1204	LEU	0	0.029	0.016	34.089	0.002	0.002	0.000	0.000	0.000	0.000
106	B	1205	PHE	0	-0.031	0.004	38.137	0.004	0.004	0.000	0.000	0.000	0.000
107	B	1206	VAL	0	0.040	0.036	39.898	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	1207	LYS	1	1.004	0.993	42.837	-0.055	-0.055	0.000	0.000	0.000	0.000
109	B	1208	PRO	0	0.052	0.021	46.246	0.002	0.002	0.000	0.000	0.000	0.000
110	B	1209	THR	0	0.062	0.028	48.265	0.002	0.002	0.000	0.000	0.000	0.000
111	B	1210	ASP	-1	-0.885	-0.936	44.343	0.069	0.069	0.000	0.000	0.000	0.000
112	B	1211	TYR	0	-0.053	-0.032	41.141	0.005	0.005	0.000	0.000	0.000	0.000
113	B	1212	VAL	0	-0.050	-0.010	45.971	0.001	0.001	0.000	0.000	0.000	0.000
114	B	1213	ASN	0	0.039	0.007	47.843	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	1214	LYS	1	0.858	0.945	40.477	-0.102	-0.102	0.000	0.000	0.000	0.000
116	B	1215	PHE	0	0.007	-0.012	43.252	0.001	0.001	0.000	0.000	0.000	0.000
117	B	1216	ALA	0	0.006	-0.003	47.243	0.000	0.000	0.000	0.000	0.000	0.000
118	B	1217	ASP	-1	-0.848	-0.898	46.741	0.068	0.068	0.000	0.000	0.000	0.000
119	B	1218	GLU	-1	-0.919	-0.964	43.237	0.096	0.096	0.000	0.000	0.000	0.000
120	B	1219	LEU	0	-0.063	-0.021	47.399	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	1220	GLY	0	0.027	0.013	50.784	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	1221	LEU	0	-0.081	-0.026	52.720	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	1222	SER	0	0.030	-0.027	54.425	0.000	0.000	0.000	0.000	0.000	0.000
124	B	1223	GLU	-1	-0.928	-0.983	55.953	0.048	0.048	0.000	0.000	0.000	0.000
125	B	1224	LYS	1	0.902	0.951	57.024	-0.040	-0.040	0.000	0.000	0.000	0.000
126	B	1225	VAL	0	0.042	0.022	55.956	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	1226	ARG	1	0.818	0.899	50.034	-0.061	-0.061	0.000	0.000	0.000	0.000
128	B	1227	ARG	1	0.961	0.996	55.403	-0.042	-0.042	0.000	0.000	0.000	0.000
129	B	1228	ARG	1	0.928	0.971	57.969	-0.042	-0.042	0.000	0.000	0.000	0.000
130	B	1229	ALA	0	0.022	-0.001	54.818	0.000	0.000	0.000	0.000	0.000	0.000
131	B	1230	ILE	0	-0.031	-0.031	52.937	0.001	0.001	0.000	0.000	0.000	0.000
132	B	1231	GLU	-1	-0.893	-0.932	55.492	0.040	0.040	0.000	0.000	0.000	0.000
133	B	1232	ILE	0	-0.020	-0.013	57.736	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	1233	LEU	0	-0.065	-0.042	51.884	0.001	0.001	0.000	0.000	0.000	0.000
135	B	1234	ASP	-1	-0.909	-0.955	55.167	0.048	0.048	0.000	0.000	0.000	0.000
136	B	1235	GLU	-1	-0.880	-0.932	56.883	0.038	0.038	0.000	0.000	0.000	0.000
137	B	1236	ALA	0	0.001	-0.013	56.255	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	1237	TYR	0	-0.078	-0.039	51.446	0.000	0.000	0.000	0.000	0.000	0.000
139	B	1238	LYS	1	0.936	0.969	55.903	-0.041	-0.041	0.000	0.000	0.000	0.000
140	B	1239	ARG	1	0.866	0.930	59.081	-0.039	-0.039	0.000	0.000	0.000	0.000
141	B	1240	GLY	0	0.001	0.026	56.850	0.000	0.000	0.000	0.000	0.000	0.000
142	B	1241	LEU	0	-0.051	-0.035	56.820	0.001	0.001	0.000	0.000	0.000	0.000
143	B	1242	THR	0	-0.020	-0.013	51.837	0.002	0.002	0.000	0.000	0.000	0.000
144	B	1243	SER	0	0.055	0.016	50.327	0.004	0.004	0.000	0.000	0.000	0.000
145	B	1244	GLY	0	-0.019	-0.007	48.482	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	1245	LYS	1	0.894	0.964	48.425	-0.056	-0.056	0.000	0.000	0.000	0.000
147	B	1246	SER	0	0.015	0.011	45.467	0.001	0.001	0.000	0.000	0.000	0.000
148	B	1247	PRO	0	0.044	0.003	44.526	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	1248	ALA	0	0.074	0.045	44.170	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	1249	GLY	0	0.014	0.005	46.300	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	1250	LEU	0	-0.014	-0.019	48.949	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	1251	VAL	0	0.010	0.020	47.954	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	1252	ALA	0	0.032	0.027	49.189	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	1253	ALA	0	-0.026	-0.016	51.009	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	1254	ALA	0	0.012	0.007	53.844	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	1255	LEU	0	0.039	0.016	50.552	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	1256	TYR	0	-0.044	-0.012	54.758	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	1257	ILE	0	0.010	0.001	56.518	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	1258	ALA	0	0.019	0.006	57.758	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	1259	SER	0	-0.030	-0.009	57.315	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	1260	LEU	0	-0.070	-0.044	59.374	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	1261	LEU	0	-0.028	-0.034	62.462	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	1262	GLU	-1	-0.873	-0.921	61.529	0.040	0.040	0.000	0.000	0.000	0.000
164	B	1263	GLY	0	-0.021	-0.002	63.811	0.000	0.000	0.000	0.000	0.000	0.000
165	B	1264	GLU	-1	-0.819	-0.874	58.740	0.050	0.050	0.000	0.000	0.000	0.000
166	B	1265	LYS	1	0.895	0.944	59.019	-0.052	-0.052	0.000	0.000	0.000	0.000
167	B	1266	ARG	1	0.930	0.987	53.975	-0.059	-0.059	0.000	0.000	0.000	0.000
168	B	1267	THR	0	-0.061	-0.064	54.837	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	1268	GLN	0	0.015	-0.001	54.236	0.003	0.003	0.000	0.000	0.000	0.000
170	B	1269	ARG	1	0.935	0.968	48.571	-0.080	-0.080	0.000	0.000	0.000	0.000
171	B	1270	GLU	-1	-0.796	-0.876	50.346	0.069	0.069	0.000	0.000	0.000	0.000
172	B	1271	VAL	0	-0.010	0.002	49.582	0.003	0.003	0.000	0.000	0.000	0.000
173	B	1272	ALA	0	-0.052	-0.033	48.672	0.003	0.003	0.000	0.000	0.000	0.000
174	B	1273	GLU	-1	-0.904	-0.954	45.215	0.096	0.096	0.000	0.000	0.000	0.000
175	B	1274	VAL	0	0.043	0.028	44.604	0.005	0.005	0.000	0.000	0.000	0.000
176	B	1275	ALA	0	-0.063	-0.031	44.191	0.003	0.003	0.000	0.000	0.000	0.000
177	B	1276	ARG	1	0.803	0.892	38.102	-0.123	-0.123	0.000	0.000	0.000	0.000
178	B	1277	VAL	0	-0.051	-0.016	42.898	0.002	0.002	0.000	0.000	0.000	0.000
179	B	1278	THR	0	0.051	0.015	45.625	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	1279	GLU	-1	-0.793	-0.925	48.208	0.071	0.071	0.000	0.000	0.000	0.000
181	B	1280	VAL	0	-0.011	0.003	51.552	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	1281	THR	0	-0.025	0.000	48.865	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	1282	VAL	0	0.031	0.021	50.791	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	1283	ARG	1	0.939	0.967	52.913	-0.067	-0.067	0.000	0.000	0.000	0.000
185	B	1284	ASN	0	-0.042	-0.035	53.185	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	1285	ARG	1	0.846	0.919	52.342	-0.065	-0.065	0.000	0.000	0.000	0.000
187	B	1286	TYR	0	0.039	0.021	55.492	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	1287	LYS	1	0.963	0.995	58.037	-0.053	-0.053	0.000	0.000	0.000	0.000
189	B	1288	GLU	-1	-0.845	-0.933	56.856	0.054	0.054	0.000	0.000	0.000	0.000
190	B	1289	LEU	0	-0.012	-0.017	55.837	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	1290	VAL	0	0.007	0.004	60.073	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	1291	GLU	-1	-0.901	-0.963	63.207	0.043	0.043	0.000	0.000	0.000	0.000
193	B	1292	LYS	1	0.915	0.965	59.950	-0.048	-0.048	0.000	0.000	0.000	0.000
194	B	1293	LEU	0	-0.041	-0.017	60.179	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	1294	LYS	1	0.910	0.972	64.622	-0.034	-0.034	0.000	0.000	0.000	0.000
196	B	1295	ILE	0	0.006	0.013	62.194	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	1296	LYS	1	0.928	0.954	66.317	-0.035	-0.035	0.000	0.000	0.000	0.000
198	B	1297	VAL	0	0.028	-0.007	64.017	0.001	0.001	0.000	0.000	0.000	0.000
199	B	1298	PRO	0	-0.011	0.017	66.160	0.000	0.000	0.000	0.000	0.000	0.000
200	B	1299	ILE	0	0.098	0.046	67.105	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	1300	ALA	0	-0.032	-0.012	62.846	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1100:MET)