FMO DATABASE

FMODB ID: 3J1ML

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2222576.19566
FMO2-HF: Nuclear repulsion	2144149.319564
FMO2-HF: Total energy	-78426.876096
FMO2-MP2: Total energy	-78659.146248

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.
-8.257	-2.313	1.217	-3.159	-4.002	-0.005

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 : -0.007 / q_NPA : -0.016

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	0.012	0.023	2.295	-0.566	2.603	0.640	-1.723	-2.085	0.011
4	B	1103	ASP	-1	-0.792	-0.909	2.671	-2.241	0.005	0.562	-1.322	-1.487	-0.016
5	B	1104	ALA	0	-0.003	-0.016	4.853	0.336	0.408	-0.001	-0.002	-0.068	0.000
6	B	1105	ALA	0	-0.044	-0.024	6.930	-0.093	-0.093	0.000	0.000	0.000	0.000
7	B	1106	GLU	-1	-0.856	-0.941	6.582	-1.799	-1.799	0.000	0.000	0.000	0.000
8	B	1107	ARG	1	0.951	0.989	3.523	-3.480	-3.023	0.016	-0.112	-0.362	0.000
9	B	1108	ASN	0	-0.038	-0.024	8.062	0.020	0.020	0.000	0.000	0.000	0.000
10	B	1109	LEU	0	-0.029	-0.008	11.122	-0.026	-0.026	0.000	0.000	0.000	0.000
11	B	1110	ALA	0	0.025	0.012	10.585	0.003	0.003	0.000	0.000	0.000	0.000
12	B	1111	PHE	0	0.017	0.016	12.131	0.015	0.015	0.000	0.000	0.000	0.000
13	B	1112	ALA	0	-0.005	-0.012	13.987	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	1113	LEU	0	-0.023	-0.025	14.925	-0.016	-0.016	0.000	0.000	0.000	0.000
15	B	1114	SER	0	0.016	0.018	15.407	-0.011	-0.011	0.000	0.000	0.000	0.000
16	B	1115	GLU	-1	-0.824	-0.879	18.026	0.135	0.135	0.000	0.000	0.000	0.000
17	B	1116	LEU	0	-0.079	-0.049	20.041	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	1117	ASP	-1	-0.927	-0.962	20.742	-0.036	-0.036	0.000	0.000	0.000	0.000
19	B	1118	ARG	1	0.793	0.859	22.101	-0.106	-0.106	0.000	0.000	0.000	0.000
20	B	1119	ILE	0	-0.041	-0.033	23.996	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	1120	THR	0	0.007	-0.004	25.618	0.001	0.001	0.000	0.000	0.000	0.000
22	B	1121	ALA	0	0.072	0.050	26.653	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	1122	GLN	0	-0.058	-0.029	28.131	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	1123	LEU	0	-0.023	-0.016	30.034	0.000	0.000	0.000	0.000	0.000	0.000
25	B	1124	LYS	1	0.945	0.982	31.398	-0.008	-0.008	0.000	0.000	0.000	0.000
26	B	1125	LEU	0	-0.052	-0.024	29.584	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	1126	PRO	0	0.012	-0.002	30.613	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	1127	ARG	1	0.912	0.948	25.376	0.115	0.115	0.000	0.000	0.000	0.000
29	B	1128	HIS	0	0.091	0.037	28.309	-0.006	-0.006	0.000	0.000	0.000	0.000
30	B	1129	VAL	0	-0.020	-0.014	29.741	0.000	0.000	0.000	0.000	0.000	0.000
31	B	1130	GLU	-1	-0.818	-0.885	24.218	-0.086	-0.086	0.000	0.000	0.000	0.000
32	B	1131	GLU	-1	-0.884	-0.964	24.642	-0.133	-0.133	0.000	0.000	0.000	0.000
33	B	1132	GLU	-1	-0.771	-0.843	24.993	-0.078	-0.078	0.000	0.000	0.000	0.000
34	B	1133	ALA	0	-0.031	-0.021	25.199	0.004	0.004	0.000	0.000	0.000	0.000
35	B	1134	ALA	0	0.056	0.019	20.748	0.007	0.007	0.000	0.000	0.000	0.000
36	B	1135	ARG	1	0.760	0.849	21.263	0.077	0.077	0.000	0.000	0.000	0.000
37	B	1136	LEU	0	-0.037	-0.018	23.227	0.001	0.001	0.000	0.000	0.000	0.000
38	B	1137	TYR	0	0.066	0.015	16.105	0.016	0.016	0.000	0.000	0.000	0.000
39	B	1138	ARG	1	0.967	0.976	16.585	0.249	0.249	0.000	0.000	0.000	0.000
40	B	1139	GLU	-1	-0.816	-0.885	19.620	-0.111	-0.111	0.000	0.000	0.000	0.000
41	B	1140	ALA	0	-0.002	-0.007	21.745	0.008	0.008	0.000	0.000	0.000	0.000
42	B	1141	VAL	0	-0.024	-0.005	15.384	0.025	0.025	0.000	0.000	0.000	0.000
43	B	1142	ARG	1	0.860	0.917	18.276	0.141	0.141	0.000	0.000	0.000	0.000
44	B	1143	LYS	1	0.844	0.929	19.405	0.041	0.041	0.000	0.000	0.000	0.000
45	B	1144	GLY	0	-0.017	-0.009	19.246	0.018	0.018	0.000	0.000	0.000	0.000
46	B	1145	LEU	0	-0.070	-0.046	20.273	0.028	0.028	0.000	0.000	0.000	0.000
47	B	1146	ILE	0	0.059	0.017	17.752	0.007	0.007	0.000	0.000	0.000	0.000
48	B	1147	ARG	1	0.966	0.993	17.801	-0.103	-0.103	0.000	0.000	0.000	0.000
49	B	1148	GLY	0	0.022	0.017	20.365	-0.030	-0.030	0.000	0.000	0.000	0.000
50	B	1149	ARG	1	0.824	0.922	22.219	-0.149	-0.149	0.000	0.000	0.000	0.000
51	B	1150	SER	0	0.057	0.032	20.530	0.008	0.008	0.000	0.000	0.000	0.000
52	B	1151	ILE	0	0.057	0.023	14.956	-0.037	-0.037	0.000	0.000	0.000	0.000
53	B	1152	GLU	-1	-0.803	-0.897	19.326	0.259	0.259	0.000	0.000	0.000	0.000
54	B	1153	SER	0	-0.070	-0.055	21.839	-0.037	-0.037	0.000	0.000	0.000	0.000
55	B	1154	VAL	0	-0.011	-0.019	21.488	-0.025	-0.025	0.000	0.000	0.000	0.000
56	B	1155	MET	0	0.011	0.030	19.589	-0.030	-0.030	0.000	0.000	0.000	0.000
57	B	1156	ALA	0	0.060	0.036	22.808	-0.019	-0.019	0.000	0.000	0.000	0.000
58	B	1157	ALA	0	-0.036	-0.017	26.086	-0.014	-0.014	0.000	0.000	0.000	0.000
59	B	1158	CYS	0	-0.069	-0.034	24.374	-0.015	-0.015	0.000	0.000	0.000	0.000
60	B	1159	VAL	0	0.075	0.048	25.477	-0.014	-0.014	0.000	0.000	0.000	0.000
61	B	1160	TYR	0	0.031	0.023	27.929	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	1161	ALA	0	-0.044	-0.038	29.264	-0.006	-0.006	0.000	0.000	0.000	0.000
63	B	1162	ALA	0	0.031	0.020	28.546	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	1163	CYS	0	-0.027	-0.007	30.637	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	1164	ARG	1	0.865	0.930	33.614	-0.013	-0.013	0.000	0.000	0.000	0.000
66	B	1165	LEU	0	-0.058	-0.038	31.154	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	1166	LEU	0	-0.021	-0.009	31.471	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	1167	LYS	1	0.747	0.885	35.737	0.020	0.020	0.000	0.000	0.000	0.000
69	B	1168	VAL	0	0.032	0.028	35.027	0.000	0.000	0.000	0.000	0.000	0.000
70	B	1169	PRO	0	-0.006	-0.009	36.976	0.004	0.004	0.000	0.000	0.000	0.000
71	B	1170	ARG	1	0.900	0.954	34.327	0.003	0.003	0.000	0.000	0.000	0.000
72	B	1171	THR	0	-0.058	-0.058	37.182	0.002	0.002	0.000	0.000	0.000	0.000
73	B	1172	LEU	0	-0.028	-0.025	32.286	0.001	0.001	0.000	0.000	0.000	0.000
74	B	1173	ASP	-1	-0.793	-0.890	34.011	0.062	0.062	0.000	0.000	0.000	0.000
75	B	1174	GLU	-1	-0.750	-0.846	34.952	0.026	0.026	0.000	0.000	0.000	0.000
76	B	1175	ILE	0	-0.003	-0.005	29.086	0.002	0.002	0.000	0.000	0.000	0.000
77	B	1176	ALA	0	-0.049	-0.040	30.465	0.009	0.009	0.000	0.000	0.000	0.000
78	B	1177	ASP	-1	-0.781	-0.852	31.501	0.070	0.070	0.000	0.000	0.000	0.000
79	B	1178	ILE	0	-0.008	0.013	28.554	0.005	0.005	0.000	0.000	0.000	0.000
80	B	1179	ALA	0	-0.006	0.016	26.707	0.009	0.009	0.000	0.000	0.000	0.000
81	B	1180	ARG	1	0.924	0.955	19.818	-0.304	-0.304	0.000	0.000	0.000	0.000
82	B	1181	VAL	0	-0.035	-0.021	25.257	0.016	0.016	0.000	0.000	0.000	0.000
83	B	1182	ASP	-1	-0.723	-0.872	27.965	0.112	0.112	0.000	0.000	0.000	0.000
84	B	1183	LYS	1	0.864	0.916	31.103	-0.062	-0.062	0.000	0.000	0.000	0.000
85	B	1184	LYS	1	0.895	0.953	33.320	-0.122	-0.122	0.000	0.000	0.000	0.000
86	B	1185	GLU	-1	-0.840	-0.907	27.132	0.145	0.145	0.000	0.000	0.000	0.000
87	B	1186	ILE	0	0.076	0.049	28.115	-0.005	-0.005	0.000	0.000	0.000	0.000
88	B	1187	GLY	0	-0.005	-0.009	29.750	-0.012	-0.012	0.000	0.000	0.000	0.000
89	B	1188	ARG	1	0.876	0.927	30.606	-0.134	-0.134	0.000	0.000	0.000	0.000
90	B	1189	SER	0	0.029	0.017	26.377	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	1190	TYR	0	0.046	0.017	28.255	-0.010	-0.010	0.000	0.000	0.000	0.000
92	B	1191	ARG	1	0.903	0.950	30.178	-0.078	-0.078	0.000	0.000	0.000	0.000
93	B	1192	PHE	0	-0.029	-0.008	25.504	-0.008	-0.008	0.000	0.000	0.000	0.000
94	B	1193	ILE	0	0.067	0.027	25.026	-0.008	-0.008	0.000	0.000	0.000	0.000
95	B	1194	ALA	0	0.020	0.011	28.191	-0.014	-0.014	0.000	0.000	0.000	0.000
96	B	1195	ARG	1	0.932	0.959	31.430	-0.055	-0.055	0.000	0.000	0.000	0.000
97	B	1196	ASN	0	-0.023	-0.013	27.917	-0.011	-0.011	0.000	0.000	0.000	0.000
98	B	1197	LEU	0	-0.018	0.022	25.325	-0.010	-0.010	0.000	0.000	0.000	0.000
99	B	1198	ASN	0	-0.015	-0.005	29.431	-0.014	-0.014	0.000	0.000	0.000	0.000
100	B	1199	LEU	0	0.028	0.027	29.924	-0.006	-0.006	0.000	0.000	0.000	0.000
101	B	1200	THR	0	0.029	-0.002	34.010	0.007	0.007	0.000	0.000	0.000	0.000
102	B	1201	PRO	0	0.071	0.010	37.680	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	1202	LYS	1	0.978	0.991	40.254	0.026	0.026	0.000	0.000	0.000	0.000
104	B	1203	LYS	1	0.890	0.950	34.153	0.038	0.038	0.000	0.000	0.000	0.000
105	B	1204	LEU	0	0.030	0.018	33.609	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	1205	PHE	0	-0.029	0.006	37.644	0.004	0.004	0.000	0.000	0.000	0.000
107	B	1206	VAL	0	0.038	0.033	39.054	-0.005	-0.005	0.000	0.000	0.000	0.000
108	B	1207	LYS	1	0.984	0.998	42.076	0.022	0.022	0.000	0.000	0.000	0.000
109	B	1208	PRO	0	0.060	0.022	45.343	0.001	0.001	0.000	0.000	0.000	0.000
110	B	1209	THR	0	0.046	0.016	47.349	0.002	0.002	0.000	0.000	0.000	0.000
111	B	1210	ASP	-1	-0.864	-0.932	43.477	-0.012	-0.012	0.000	0.000	0.000	0.000
112	B	1211	TYR	0	-0.035	-0.018	39.084	0.000	0.000	0.000	0.000	0.000	0.000
113	B	1212	VAL	0	-0.054	-0.015	45.061	0.002	0.002	0.000	0.000	0.000	0.000
114	B	1213	ASN	0	-0.011	-0.012	46.918	0.001	0.001	0.000	0.000	0.000	0.000
115	B	1214	LYS	1	0.835	0.924	39.899	-0.014	-0.014	0.000	0.000	0.000	0.000
116	B	1215	PHE	0	0.019	-0.006	42.366	0.002	0.002	0.000	0.000	0.000	0.000
117	B	1216	ALA	0	-0.003	-0.006	46.379	0.001	0.001	0.000	0.000	0.000	0.000
118	B	1217	ASP	-1	-0.838	-0.892	45.841	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	1218	GLU	-1	-0.839	-0.908	41.938	0.016	0.016	0.000	0.000	0.000	0.000
120	B	1219	LEU	0	-0.051	-0.015	46.526	0.002	0.002	0.000	0.000	0.000	0.000
121	B	1220	GLY	0	0.048	0.028	49.884	0.000	0.000	0.000	0.000	0.000	0.000
122	B	1221	LEU	0	-0.090	-0.031	51.809	0.000	0.000	0.000	0.000	0.000	0.000
123	B	1222	SER	0	0.024	-0.042	53.463	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	1223	GLU	-1	-0.857	-0.932	54.263	-0.009	-0.009	0.000	0.000	0.000	0.000
125	B	1224	LYS	1	0.869	0.934	56.042	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	1225	VAL	0	0.026	0.013	55.304	0.000	0.000	0.000	0.000	0.000	0.000
127	B	1226	ARG	1	0.799	0.884	49.044	0.003	0.003	0.000	0.000	0.000	0.000
128	B	1227	ARG	1	0.892	0.933	54.438	0.007	0.007	0.000	0.000	0.000	0.000
129	B	1228	ARG	1	0.831	0.909	56.995	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	1229	ALA	0	0.027	0.002	53.989	0.001	0.001	0.000	0.000	0.000	0.000
131	B	1230	ILE	0	-0.043	-0.035	52.086	0.001	0.001	0.000	0.000	0.000	0.000
132	B	1231	GLU	-1	-0.815	-0.883	54.561	0.000	0.000	0.000	0.000	0.000	0.000
133	B	1232	ILE	0	-0.006	-0.005	56.915	0.001	0.001	0.000	0.000	0.000	0.000
134	B	1233	LEU	0	-0.058	-0.041	50.997	0.001	0.001	0.000	0.000	0.000	0.000
135	B	1234	ASP	-1	-0.843	-0.907	54.707	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	1235	GLU	-1	-0.822	-0.893	56.104	0.003	0.003	0.000	0.000	0.000	0.000
137	B	1236	ALA	0	-0.001	-0.010	55.501	0.001	0.001	0.000	0.000	0.000	0.000
138	B	1237	TYR	0	-0.068	-0.038	50.598	0.001	0.001	0.000	0.000	0.000	0.000
139	B	1238	LYS	1	0.832	0.905	55.278	0.001	0.001	0.000	0.000	0.000	0.000
140	B	1239	ARG	1	0.836	0.910	58.522	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	1240	GLY	0	0.004	0.028	56.373	0.001	0.001	0.000	0.000	0.000	0.000
142	B	1241	LEU	0	-0.039	-0.026	56.209	0.002	0.002	0.000	0.000	0.000	0.000
143	B	1242	THR	0	-0.018	-0.011	51.139	0.002	0.002	0.000	0.000	0.000	0.000
144	B	1243	SER	0	0.052	0.013	49.839	0.001	0.001	0.000	0.000	0.000	0.000
145	B	1244	GLY	0	0.002	0.006	48.017	0.001	0.001	0.000	0.000	0.000	0.000
146	B	1245	LYS	1	0.816	0.910	47.947	-0.018	-0.018	0.000	0.000	0.000	0.000
147	B	1246	SER	0	0.014	0.006	44.624	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	1247	PRO	0	0.052	0.009	43.770	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	1248	ALA	0	0.061	0.036	43.472	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	1249	GLY	0	0.017	0.010	45.615	0.000	0.000	0.000	0.000	0.000	0.000
151	B	1250	LEU	0	-0.019	-0.017	48.347	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	1251	VAL	0	0.012	0.015	47.301	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	1252	ALA	0	0.038	0.029	48.508	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	1253	ALA	0	-0.019	-0.017	50.315	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	1254	ALA	0	0.002	0.004	53.115	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	1255	LEU	0	0.036	0.018	49.805	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	1256	TYR	0	-0.038	-0.006	53.968	0.000	0.000	0.000	0.000	0.000	0.000
158	B	1257	ILE	0	0.015	0.007	55.807	0.000	0.000	0.000	0.000	0.000	0.000
159	B	1258	ALA	0	0.020	0.005	56.864	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	1259	SER	0	-0.039	-0.019	56.501	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	1260	LEU	0	-0.067	-0.042	58.570	0.000	0.000	0.000	0.000	0.000	0.000
162	B	1261	LEU	0	-0.022	-0.029	61.709	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	1262	GLU	-1	-0.841	-0.894	60.853	0.001	0.001	0.000	0.000	0.000	0.000
164	B	1263	GLY	0	-0.012	0.003	62.938	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	1264	GLU	-1	-0.799	-0.853	57.671	0.004	0.004	0.000	0.000	0.000	0.000
166	B	1265	LYS	1	0.903	0.945	58.215	-0.018	-0.018	0.000	0.000	0.000	0.000
167	B	1266	ARG	1	0.912	0.973	53.444	-0.012	-0.012	0.000	0.000	0.000	0.000
168	B	1267	THR	0	-0.068	-0.090	54.502	0.001	0.001	0.000	0.000	0.000	0.000
169	B	1268	GLN	0	0.000	0.001	53.621	0.002	0.002	0.000	0.000	0.000	0.000
170	B	1269	ARG	1	0.870	0.912	47.654	-0.039	-0.039	0.000	0.000	0.000	0.000
171	B	1270	GLU	-1	-0.763	-0.842	49.801	0.023	0.023	0.000	0.000	0.000	0.000
172	B	1271	VAL	0	-0.009	-0.001	48.937	0.000	0.000	0.000	0.000	0.000	0.000
173	B	1272	ALA	0	-0.053	-0.029	48.021	0.000	0.000	0.000	0.000	0.000	0.000
174	B	1273	GLU	-1	-0.847	-0.903	44.751	0.041	0.041	0.000	0.000	0.000	0.000
175	B	1274	VAL	0	0.035	0.020	43.994	0.001	0.001	0.000	0.000	0.000	0.000
176	B	1275	ALA	0	-0.055	-0.025	43.477	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	1276	ARG	1	0.766	0.859	37.514	-0.049	-0.049	0.000	0.000	0.000	0.000
178	B	1277	VAL	0	-0.047	-0.015	42.386	0.003	0.003	0.000	0.000	0.000	0.000
179	B	1278	THR	0	0.069	0.032	45.137	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	1279	GLU	-1	-0.729	-0.875	47.801	0.034	0.034	0.000	0.000	0.000	0.000
181	B	1280	VAL	0	-0.008	0.003	51.200	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	1281	THR	0	-0.033	-0.011	48.134	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	1282	VAL	0	0.030	0.015	50.143	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	1283	ARG	1	0.852	0.908	52.386	-0.036	-0.036	0.000	0.000	0.000	0.000
185	B	1284	ASN	0	-0.035	-0.033	53.099	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	1285	ARG	1	0.869	0.923	51.716	-0.028	-0.028	0.000	0.000	0.000	0.000
187	B	1286	TYR	0	0.045	0.021	54.947	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	1287	LYS	1	0.978	1.003	57.458	-0.027	-0.027	0.000	0.000	0.000	0.000
189	B	1288	GLU	-1	-0.775	-0.860	55.983	0.020	0.020	0.000	0.000	0.000	0.000
190	B	1289	LEU	0	-0.014	-0.019	55.055	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	1290	VAL	0	0.013	0.001	59.439	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	1291	GLU	-1	-0.918	-0.966	62.573	0.018	0.018	0.000	0.000	0.000	0.000
193	B	1292	LYS	1	0.853	0.923	59.128	-0.019	-0.019	0.000	0.000	0.000	0.000
194	B	1293	LEU	0	-0.042	-0.028	59.348	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	1294	LYS	1	0.913	0.972	63.920	-0.010	-0.010	0.000	0.000	0.000	0.000
196	B	1295	ILE	0	-0.001	0.012	61.241	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	1296	LYS	1	0.946	0.965	65.601	-0.007	-0.007	0.000	0.000	0.000	0.000
198	B	1297	VAL	0	0.006	-0.017	63.565	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	1298	PRO	0	0.004	0.020	65.551	0.001	0.001	0.000	0.000	0.000	0.000
200	B	1299	ILE	0	0.093	0.045	66.449	0.001	0.001	0.000	0.000	0.000	0.000
201	B	1300	ALA	0	-0.025	-0.001	62.350	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)