FMO DATABASE

FMODB ID: LNKV9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2229120.381423
FMO2-HF: Nuclear repulsion	2150692.775168
FMO2-HF: Total energy	-78427.606255
FMO2-MP2: Total energy	-78659.814328

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.
-12.894	-10.204	6.515	-4.451	-4.755	-0.032

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 : -0.018 / q_NPA : -0.025

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	0.027	0.029	2.561	-0.081	2.683	0.165	-1.395	-1.534	0.003
4	B	1103	ASP	-1	-0.760	-0.905	1.964	-6.295	-7.402	6.148	-2.623	-2.419	-0.038
5	B	1104	ALA	0	-0.037	-0.029	4.528	0.644	0.742	-0.001	-0.003	-0.093	0.000
6	B	1105	ALA	0	-0.022	-0.011	6.346	-0.089	-0.089	0.000	0.000	0.000	0.000
7	B	1106	GLU	-1	-0.849	-0.920	6.518	-2.105	-2.105	0.000	0.000	0.000	0.000
8	B	1107	ARG	1	0.950	0.981	2.594	-4.611	-3.676	0.203	-0.430	-0.709	0.003
9	B	1108	ASN	0	-0.045	-0.029	8.191	0.005	0.005	0.000	0.000	0.000	0.000
10	B	1109	LEU	0	-0.022	-0.007	11.198	-0.012	-0.012	0.000	0.000	0.000	0.000
11	B	1110	ALA	0	0.039	0.018	10.796	0.004	0.004	0.000	0.000	0.000	0.000
12	B	1111	PHE	0	-0.011	0.011	12.344	0.023	0.023	0.000	0.000	0.000	0.000
13	B	1112	ALA	0	0.002	-0.014	14.253	-0.013	-0.013	0.000	0.000	0.000	0.000
14	B	1113	LEU	0	-0.019	-0.027	15.142	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	1114	SER	0	0.018	0.013	15.639	-0.010	-0.010	0.000	0.000	0.000	0.000
16	B	1115	GLU	-1	-0.820	-0.889	18.207	0.140	0.140	0.000	0.000	0.000	0.000
17	B	1116	LEU	0	-0.057	-0.036	20.290	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	1117	ASP	-1	-0.905	-0.923	21.150	-0.025	-0.025	0.000	0.000	0.000	0.000
19	B	1118	ARG	1	0.809	0.870	22.427	-0.110	-0.110	0.000	0.000	0.000	0.000
20	B	1119	ILE	0	-0.038	-0.026	24.343	0.001	0.001	0.000	0.000	0.000	0.000
21	B	1120	THR	0	-0.032	-0.052	25.135	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	1121	ALA	0	0.065	0.039	26.802	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	1122	GLN	0	-0.037	-0.010	28.457	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	1123	LEU	0	-0.009	-0.010	30.194	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	1124	LYS	1	0.900	0.961	31.581	-0.015	-0.015	0.000	0.000	0.000	0.000
26	B	1125	LEU	0	-0.035	-0.016	29.682	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	1126	PRO	0	0.012	0.003	30.884	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	1127	ARG	1	0.898	0.937	25.056	0.118	0.118	0.000	0.000	0.000	0.000
29	B	1128	HIS	0	0.105	0.045	28.133	-0.006	-0.006	0.000	0.000	0.000	0.000
30	B	1129	VAL	0	-0.040	-0.033	29.475	0.000	0.000	0.000	0.000	0.000	0.000
31	B	1130	GLU	-1	-0.818	-0.872	24.106	-0.087	-0.087	0.000	0.000	0.000	0.000
32	B	1131	GLU	-1	-0.859	-0.952	24.409	-0.132	-0.132	0.000	0.000	0.000	0.000
33	B	1132	GLU	-1	-0.772	-0.848	24.697	-0.084	-0.084	0.000	0.000	0.000	0.000
34	B	1133	ALA	0	-0.021	-0.009	24.971	0.002	0.002	0.000	0.000	0.000	0.000
35	B	1134	ALA	0	0.039	0.014	20.697	0.005	0.005	0.000	0.000	0.000	0.000
36	B	1135	ARG	1	0.782	0.867	20.708	0.075	0.075	0.000	0.000	0.000	0.000
37	B	1136	LEU	0	-0.053	-0.032	22.739	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	1137	TYR	0	0.091	0.021	15.838	0.015	0.015	0.000	0.000	0.000	0.000
39	B	1138	ARG	1	0.934	0.963	16.714	0.252	0.252	0.000	0.000	0.000	0.000
40	B	1139	GLU	-1	-0.809	-0.879	19.301	-0.131	-0.131	0.000	0.000	0.000	0.000
41	B	1140	ALA	0	-0.015	-0.010	21.132	0.009	0.009	0.000	0.000	0.000	0.000
42	B	1141	VAL	0	-0.011	-0.003	14.623	0.030	0.030	0.000	0.000	0.000	0.000
43	B	1142	ARG	1	0.851	0.905	17.836	0.164	0.164	0.000	0.000	0.000	0.000
44	B	1143	LYS	1	0.843	0.917	19.039	0.056	0.056	0.000	0.000	0.000	0.000
45	B	1144	GLY	0	0.000	0.004	18.789	0.018	0.018	0.000	0.000	0.000	0.000
46	B	1145	LEU	0	-0.053	-0.034	19.825	0.035	0.035	0.000	0.000	0.000	0.000
47	B	1146	ILE	0	0.039	0.005	17.148	0.010	0.010	0.000	0.000	0.000	0.000
48	B	1147	ARG	1	0.936	0.974	18.367	-0.076	-0.076	0.000	0.000	0.000	0.000
49	B	1148	GLY	0	0.044	0.030	20.497	-0.024	-0.024	0.000	0.000	0.000	0.000
50	B	1149	ARG	1	0.818	0.920	21.547	-0.163	-0.163	0.000	0.000	0.000	0.000
51	B	1150	SER	0	0.049	0.035	20.300	0.011	0.011	0.000	0.000	0.000	0.000
52	B	1151	ILE	0	0.030	0.018	14.719	-0.036	-0.036	0.000	0.000	0.000	0.000
53	B	1152	GLU	-1	-0.767	-0.894	19.131	0.248	0.248	0.000	0.000	0.000	0.000
54	B	1153	SER	0	-0.048	-0.033	21.844	-0.034	-0.034	0.000	0.000	0.000	0.000
55	B	1154	VAL	0	-0.009	-0.013	21.126	-0.025	-0.025	0.000	0.000	0.000	0.000
56	B	1155	MET	0	0.018	0.031	19.639	-0.030	-0.030	0.000	0.000	0.000	0.000
57	B	1156	ALA	0	0.049	0.027	22.713	-0.019	-0.019	0.000	0.000	0.000	0.000
58	B	1157	ALA	0	-0.031	-0.016	26.167	-0.014	-0.014	0.000	0.000	0.000	0.000
59	B	1158	CYS	0	-0.075	-0.034	24.018	-0.015	-0.015	0.000	0.000	0.000	0.000
60	B	1159	VAL	0	0.066	0.032	25.375	-0.014	-0.014	0.000	0.000	0.000	0.000
61	B	1160	TYR	0	0.037	0.027	27.802	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	1161	ALA	0	-0.039	-0.026	28.938	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	1162	ALA	0	0.028	0.018	28.257	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	1163	CYS	0	-0.027	-0.008	30.365	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	1164	ARG	1	0.858	0.920	33.384	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	1165	LEU	0	-0.056	-0.028	30.794	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	1166	LEU	0	-0.023	-0.014	31.092	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	1167	LYS	1	0.751	0.875	35.327	0.024	0.024	0.000	0.000	0.000	0.000
69	B	1168	VAL	0	0.045	0.038	35.090	0.001	0.001	0.000	0.000	0.000	0.000
70	B	1169	PRO	0	-0.018	0.003	36.898	0.004	0.004	0.000	0.000	0.000	0.000
71	B	1170	ARG	1	0.923	0.952	34.024	0.004	0.004	0.000	0.000	0.000	0.000
72	B	1171	THR	0	-0.030	-0.045	37.014	0.001	0.001	0.000	0.000	0.000	0.000
73	B	1172	LEU	0	-0.035	-0.025	32.028	0.000	0.000	0.000	0.000	0.000	0.000
74	B	1173	ASP	-1	-0.805	-0.896	33.676	0.059	0.059	0.000	0.000	0.000	0.000
75	B	1174	GLU	-1	-0.740	-0.842	35.006	0.025	0.025	0.000	0.000	0.000	0.000
76	B	1175	ILE	0	-0.008	0.004	28.879	0.001	0.001	0.000	0.000	0.000	0.000
77	B	1176	ALA	0	-0.036	-0.037	30.362	0.009	0.009	0.000	0.000	0.000	0.000
78	B	1177	ASP	-1	-0.780	-0.840	32.034	0.068	0.068	0.000	0.000	0.000	0.000
79	B	1178	ILE	0	-0.026	0.001	28.983	0.004	0.004	0.000	0.000	0.000	0.000
80	B	1179	ALA	0	0.009	0.021	26.444	0.009	0.009	0.000	0.000	0.000	0.000
81	B	1180	ARG	1	0.900	0.947	19.592	-0.314	-0.314	0.000	0.000	0.000	0.000
82	B	1181	VAL	0	-0.035	-0.022	25.069	0.018	0.018	0.000	0.000	0.000	0.000
83	B	1182	ASP	-1	-0.716	-0.859	27.782	0.106	0.106	0.000	0.000	0.000	0.000
84	B	1183	LYS	1	0.863	0.914	30.977	-0.059	-0.059	0.000	0.000	0.000	0.000
85	B	1184	LYS	1	0.890	0.947	33.530	-0.120	-0.120	0.000	0.000	0.000	0.000
86	B	1185	GLU	-1	-0.845	-0.911	26.979	0.136	0.136	0.000	0.000	0.000	0.000
87	B	1186	ILE	0	0.071	0.051	27.789	-0.006	-0.006	0.000	0.000	0.000	0.000
88	B	1187	GLY	0	0.019	0.002	29.442	-0.012	-0.012	0.000	0.000	0.000	0.000
89	B	1188	ARG	1	0.866	0.932	30.272	-0.135	-0.135	0.000	0.000	0.000	0.000
90	B	1189	SER	0	0.042	0.005	26.039	-0.007	-0.007	0.000	0.000	0.000	0.000
91	B	1190	TYR	0	0.012	0.004	27.905	-0.010	-0.010	0.000	0.000	0.000	0.000
92	B	1191	ARG	1	0.929	0.961	30.056	-0.074	-0.074	0.000	0.000	0.000	0.000
93	B	1192	PHE	0	-0.042	-0.006	24.943	-0.006	-0.006	0.000	0.000	0.000	0.000
94	B	1193	ILE	0	0.047	0.017	24.691	-0.009	-0.009	0.000	0.000	0.000	0.000
95	B	1194	ALA	0	0.026	0.014	27.761	-0.013	-0.013	0.000	0.000	0.000	0.000
96	B	1195	ARG	1	0.923	0.958	31.163	-0.048	-0.048	0.000	0.000	0.000	0.000
97	B	1196	ASN	0	-0.002	0.004	27.224	-0.012	-0.012	0.000	0.000	0.000	0.000
98	B	1197	LEU	0	-0.002	0.017	24.647	-0.013	-0.013	0.000	0.000	0.000	0.000
99	B	1198	ASN	0	-0.009	-0.007	28.713	-0.014	-0.014	0.000	0.000	0.000	0.000
100	B	1199	LEU	0	0.010	0.016	29.542	-0.005	-0.005	0.000	0.000	0.000	0.000
101	B	1200	THR	0	0.034	0.005	33.515	0.007	0.007	0.000	0.000	0.000	0.000
102	B	1201	PRO	0	0.056	0.006	37.191	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	1202	LYS	1	0.993	1.000	39.574	0.028	0.028	0.000	0.000	0.000	0.000
104	B	1203	LYS	1	0.886	0.948	33.728	0.043	0.043	0.000	0.000	0.000	0.000
105	B	1204	LEU	0	0.016	0.016	33.177	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	1205	PHE	0	0.002	0.020	37.247	0.005	0.005	0.000	0.000	0.000	0.000
107	B	1206	VAL	0	0.034	0.021	38.856	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	1207	LYS	1	0.847	0.923	41.935	0.021	0.021	0.000	0.000	0.000	0.000
109	B	1208	PRO	0	0.052	0.011	45.341	0.001	0.001	0.000	0.000	0.000	0.000
110	B	1209	THR	0	0.056	0.019	47.527	0.002	0.002	0.000	0.000	0.000	0.000
111	B	1210	ASP	-1	-0.779	-0.866	43.285	-0.015	-0.015	0.000	0.000	0.000	0.000
112	B	1211	TYR	0	-0.036	-0.040	38.520	0.000	0.000	0.000	0.000	0.000	0.000
113	B	1212	VAL	0	-0.037	-0.013	44.793	0.002	0.002	0.000	0.000	0.000	0.000
114	B	1213	ASN	0	-0.018	-0.009	46.591	0.001	0.001	0.000	0.000	0.000	0.000
115	B	1214	LYS	1	0.793	0.894	39.508	-0.015	-0.015	0.000	0.000	0.000	0.000
116	B	1215	PHE	0	0.033	0.007	42.330	0.001	0.001	0.000	0.000	0.000	0.000
117	B	1216	ALA	0	0.002	0.002	46.408	0.002	0.002	0.000	0.000	0.000	0.000
118	B	1217	ASP	-1	-0.823	-0.881	45.986	-0.004	-0.004	0.000	0.000	0.000	0.000
119	B	1218	GLU	-1	-0.828	-0.907	41.741	0.017	0.017	0.000	0.000	0.000	0.000
120	B	1219	LEU	0	-0.043	-0.008	46.338	0.002	0.002	0.000	0.000	0.000	0.000
121	B	1220	GLY	0	0.048	0.033	49.735	0.000	0.000	0.000	0.000	0.000	0.000
122	B	1221	LEU	0	-0.078	-0.031	51.662	0.000	0.000	0.000	0.000	0.000	0.000
123	B	1222	SER	0	0.003	-0.055	53.100	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	1223	GLU	-1	-0.815	-0.902	54.359	-0.008	-0.008	0.000	0.000	0.000	0.000
125	B	1224	LYS	1	0.878	0.943	55.571	0.000	0.000	0.000	0.000	0.000	0.000
126	B	1225	VAL	0	0.028	0.016	55.099	0.000	0.000	0.000	0.000	0.000	0.000
127	B	1226	ARG	1	0.764	0.850	48.727	0.003	0.003	0.000	0.000	0.000	0.000
128	B	1227	ARG	1	0.859	0.905	54.244	0.008	0.008	0.000	0.000	0.000	0.000
129	B	1228	ARG	1	0.812	0.898	56.774	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	1229	ALA	0	0.030	0.002	53.608	0.001	0.001	0.000	0.000	0.000	0.000
131	B	1230	ILE	0	-0.029	-0.028	52.003	0.001	0.001	0.000	0.000	0.000	0.000
132	B	1231	GLU	-1	-0.819	-0.879	54.462	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	1232	ILE	0	-0.024	-0.014	56.556	0.001	0.001	0.000	0.000	0.000	0.000
134	B	1233	LEU	0	-0.036	-0.026	50.864	0.001	0.001	0.000	0.000	0.000	0.000
135	B	1234	ASP	-1	-0.830	-0.902	54.511	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	1235	GLU	-1	-0.806	-0.876	55.835	0.001	0.001	0.000	0.000	0.000	0.000
137	B	1236	ALA	0	-0.010	-0.016	55.210	0.001	0.001	0.000	0.000	0.000	0.000
138	B	1237	TYR	0	-0.068	-0.041	50.088	0.001	0.001	0.000	0.000	0.000	0.000
139	B	1238	LYS	1	0.832	0.897	54.918	0.002	0.002	0.000	0.000	0.000	0.000
140	B	1239	ARG	1	0.818	0.909	58.097	-0.005	-0.005	0.000	0.000	0.000	0.000
141	B	1240	GLY	0	0.014	0.014	55.669	0.001	0.001	0.000	0.000	0.000	0.000
142	B	1241	LEU	0	-0.033	-0.016	55.588	0.002	0.002	0.000	0.000	0.000	0.000
143	B	1242	THR	0	0.007	0.011	50.744	0.003	0.003	0.000	0.000	0.000	0.000
144	B	1243	SER	0	0.045	0.010	49.909	0.001	0.001	0.000	0.000	0.000	0.000
145	B	1244	GLY	0	0.012	0.007	47.657	0.001	0.001	0.000	0.000	0.000	0.000
146	B	1245	LYS	1	0.765	0.882	48.116	-0.016	-0.016	0.000	0.000	0.000	0.000
147	B	1246	SER	0	0.017	0.005	44.570	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	1247	PRO	0	0.044	0.010	43.673	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	1248	ALA	0	0.064	0.041	43.301	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	1249	GLY	0	0.022	0.010	45.453	0.000	0.000	0.000	0.000	0.000	0.000
151	B	1250	LEU	0	-0.036	-0.019	48.289	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	1251	VAL	0	0.013	0.015	47.295	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	1252	ALA	0	0.029	0.022	48.508	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	1253	ALA	0	-0.018	-0.012	50.347	0.000	0.000	0.000	0.000	0.000	0.000
155	B	1254	ALA	0	-0.010	-0.002	53.094	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	1255	LEU	0	0.038	0.013	49.678	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	1256	TYR	0	-0.009	0.007	53.918	0.000	0.000	0.000	0.000	0.000	0.000
158	B	1257	ILE	0	0.004	0.008	55.851	0.000	0.000	0.000	0.000	0.000	0.000
159	B	1258	ALA	0	0.016	0.003	56.570	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	1259	SER	0	-0.055	-0.035	56.540	0.000	0.000	0.000	0.000	0.000	0.000
161	B	1260	LEU	0	-0.060	-0.033	58.581	0.000	0.000	0.000	0.000	0.000	0.000
162	B	1261	LEU	0	-0.050	-0.043	61.705	0.000	0.000	0.000	0.000	0.000	0.000
163	B	1262	GLU	-1	-0.797	-0.878	60.831	0.001	0.001	0.000	0.000	0.000	0.000
164	B	1263	GLY	0	-0.005	0.013	62.868	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	1264	GLU	-1	-0.779	-0.845	57.467	0.004	0.004	0.000	0.000	0.000	0.000
166	B	1265	LYS	1	0.867	0.923	58.080	-0.018	-0.018	0.000	0.000	0.000	0.000
167	B	1266	ARG	1	0.871	0.950	53.408	-0.012	-0.012	0.000	0.000	0.000	0.000
168	B	1267	THR	0	-0.044	-0.065	54.329	0.001	0.001	0.000	0.000	0.000	0.000
169	B	1268	GLN	0	0.001	-0.016	53.946	0.001	0.001	0.000	0.000	0.000	0.000
170	B	1269	ARG	1	0.836	0.884	47.611	-0.039	-0.039	0.000	0.000	0.000	0.000
171	B	1270	GLU	-1	-0.746	-0.835	49.655	0.023	0.023	0.000	0.000	0.000	0.000
172	B	1271	VAL	0	-0.005	0.001	48.716	0.000	0.000	0.000	0.000	0.000	0.000
173	B	1272	ALA	0	-0.042	-0.029	47.918	0.000	0.000	0.000	0.000	0.000	0.000
174	B	1273	GLU	-1	-0.821	-0.868	44.914	0.041	0.041	0.000	0.000	0.000	0.000
175	B	1274	VAL	0	0.022	0.016	43.882	0.002	0.002	0.000	0.000	0.000	0.000
176	B	1275	ALA	0	-0.044	-0.021	43.108	0.000	0.000	0.000	0.000	0.000	0.000
177	B	1276	ARG	1	0.761	0.854	37.443	-0.048	-0.048	0.000	0.000	0.000	0.000
178	B	1277	VAL	0	-0.061	-0.021	42.260	0.003	0.003	0.000	0.000	0.000	0.000
179	B	1278	THR	0	0.070	0.038	45.064	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	1279	GLU	-1	-0.726	-0.866	47.664	0.033	0.033	0.000	0.000	0.000	0.000
181	B	1280	VAL	0	-0.001	0.005	50.930	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	1281	THR	0	-0.023	-0.012	47.534	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	1282	VAL	0	0.030	0.014	49.857	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	1283	ARG	1	0.839	0.898	52.135	-0.035	-0.035	0.000	0.000	0.000	0.000
185	B	1284	ASN	0	-0.046	-0.038	53.655	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	1285	ARG	1	0.875	0.931	51.557	-0.028	-0.028	0.000	0.000	0.000	0.000
187	B	1286	TYR	0	0.046	0.014	54.830	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	1287	LYS	1	0.881	0.934	57.267	-0.024	-0.024	0.000	0.000	0.000	0.000
189	B	1288	GLU	-1	-0.788	-0.871	55.565	0.019	0.019	0.000	0.000	0.000	0.000
190	B	1289	LEU	0	0.007	-0.007	55.119	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	1290	VAL	0	0.018	0.007	59.418	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	1291	GLU	-1	-0.832	-0.898	62.536	0.018	0.018	0.000	0.000	0.000	0.000
193	B	1292	LYS	1	0.860	0.923	58.766	-0.019	-0.019	0.000	0.000	0.000	0.000
194	B	1293	LEU	0	-0.016	-0.012	59.129	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	1294	LYS	1	0.928	0.980	63.662	-0.009	-0.009	0.000	0.000	0.000	0.000
196	B	1295	ILE	0	-0.003	0.009	60.986	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	1296	LYS	1	0.901	0.946	65.477	-0.007	-0.007	0.000	0.000	0.000	0.000
198	B	1297	VAL	0	0.016	-0.001	63.317	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	1298	PRO	0	0.005	0.019	65.543	0.001	0.001	0.000	0.000	0.000	0.000
200	B	1299	ILE	0	0.106	0.048	66.162	0.001	0.001	0.000	0.000	0.000	0.000
201	B	1300	ALA	0	-0.034	-0.006	62.137	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)