FMO DATABASE

FMODB ID: 4N72N

Calculation Name: 1D3U-B-Xray307

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	201
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2220806.895695
FMO2-HF: Nuclear repulsion	2142381.608341
FMO2-HF: Total energy	-78425.287354
FMO2-MP2: Total energy	-78657.641711

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.
-4.227	0.644	0.718	-2.202	-3.385	0.008

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 : -0.026 / q_NPA : -0.036

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	0.047	0.036	2.974	-0.811	1.861	0.299	-1.279	-1.692	0.012
4	B	1103	ASP	-1	-0.829	-0.928	3.144	3.321	4.696	0.323	-0.680	-1.018	-0.004
5	B	1104	ALA	0	0.011	-0.012	4.845	0.779	0.845	0.000	-0.002	-0.063	0.000
6	B	1105	ALA	0	-0.051	-0.020	6.969	-0.118	-0.118	0.000	0.000	0.000	0.000
7	B	1106	GLU	-1	-0.888	-0.955	7.366	1.032	1.032	0.000	0.000	0.000	0.000
8	B	1107	ARG	1	0.926	0.973	3.140	-6.300	-5.542	0.096	-0.241	-0.612	0.000
9	B	1108	ASN	0	-0.001	-0.003	8.802	-0.236	-0.236	0.000	0.000	0.000	0.000
10	B	1109	LEU	0	-0.043	-0.014	11.820	-0.156	-0.156	0.000	0.000	0.000	0.000
11	B	1110	ALA	0	0.027	0.013	11.564	-0.105	-0.105	0.000	0.000	0.000	0.000
12	B	1111	PHE	0	0.023	0.017	12.843	-0.105	-0.105	0.000	0.000	0.000	0.000
13	B	1112	ALA	0	-0.007	-0.013	14.622	-0.090	-0.090	0.000	0.000	0.000	0.000
14	B	1113	LEU	0	-0.037	-0.028	16.251	-0.071	-0.071	0.000	0.000	0.000	0.000
15	B	1114	SER	0	0.027	0.026	16.350	-0.042	-0.042	0.000	0.000	0.000	0.000
16	B	1115	GLU	-1	-0.826	-0.876	18.870	0.276	0.276	0.000	0.000	0.000	0.000
17	B	1116	LEU	0	-0.082	-0.059	20.854	-0.037	-0.037	0.000	0.000	0.000	0.000
18	B	1117	ASP	-1	-0.891	-0.947	21.737	0.230	0.230	0.000	0.000	0.000	0.000
19	B	1118	ARG	1	0.777	0.857	22.914	-0.294	-0.294	0.000	0.000	0.000	0.000
20	B	1119	ILE	0	-0.050	-0.040	24.769	-0.027	-0.027	0.000	0.000	0.000	0.000
21	B	1120	THR	0	-0.007	-0.010	26.615	-0.017	-0.017	0.000	0.000	0.000	0.000
22	B	1121	ALA	0	0.076	0.055	27.571	-0.018	-0.018	0.000	0.000	0.000	0.000
23	B	1122	GLN	0	-0.054	-0.027	28.944	-0.024	-0.024	0.000	0.000	0.000	0.000
24	B	1123	LEU	0	-0.025	-0.018	30.851	-0.013	-0.013	0.000	0.000	0.000	0.000
25	B	1124	LYS	1	0.943	0.978	32.297	-0.128	-0.128	0.000	0.000	0.000	0.000
26	B	1125	LEU	0	-0.064	-0.030	30.311	-0.011	-0.011	0.000	0.000	0.000	0.000
27	B	1126	PRO	0	0.017	0.002	31.602	0.004	0.004	0.000	0.000	0.000	0.000
28	B	1127	ARG	1	1.038	1.023	27.617	-0.121	-0.121	0.000	0.000	0.000	0.000
29	B	1128	HIS	0	0.062	0.026	29.320	0.009	0.009	0.000	0.000	0.000	0.000
30	B	1129	VAL	0	-0.011	-0.008	30.602	0.000	0.000	0.000	0.000	0.000	0.000
31	B	1130	GLU	-1	-0.900	-0.950	24.725	0.198	0.198	0.000	0.000	0.000	0.000
32	B	1131	GLU	-1	-0.901	-0.970	25.649	0.126	0.126	0.000	0.000	0.000	0.000
33	B	1132	GLU	-1	-0.815	-0.881	25.835	0.105	0.105	0.000	0.000	0.000	0.000
34	B	1133	ALA	0	-0.021	-0.012	26.020	0.003	0.003	0.000	0.000	0.000	0.000
35	B	1134	ALA	0	0.046	0.013	21.686	0.016	0.016	0.000	0.000	0.000	0.000
36	B	1135	ARG	1	0.795	0.879	21.905	-0.089	-0.089	0.000	0.000	0.000	0.000
37	B	1136	LEU	0	-0.033	-0.017	23.567	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	1137	TYR	0	0.080	0.019	16.702	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	1138	ARG	1	0.967	0.976	16.915	-0.236	-0.236	0.000	0.000	0.000	0.000
40	B	1139	GLU	-1	-0.825	-0.897	19.851	0.071	0.071	0.000	0.000	0.000	0.000
41	B	1140	ALA	0	-0.002	-0.009	21.939	-0.011	-0.011	0.000	0.000	0.000	0.000
42	B	1141	VAL	0	-0.034	-0.009	15.349	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	1142	ARG	1	0.868	0.929	18.274	-0.072	-0.072	0.000	0.000	0.000	0.000
44	B	1143	LYS	1	0.887	0.956	19.397	-0.101	-0.101	0.000	0.000	0.000	0.000
45	B	1144	GLY	0	-0.020	-0.005	19.250	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	1145	LEU	0	-0.059	-0.043	20.275	0.003	0.003	0.000	0.000	0.000	0.000
47	B	1146	ILE	0	0.051	0.018	18.020	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	1147	ARG	1	0.962	0.987	17.618	-0.159	-0.159	0.000	0.000	0.000	0.000
49	B	1148	GLY	0	0.018	0.017	20.536	-0.029	-0.029	0.000	0.000	0.000	0.000
50	B	1149	ARG	1	0.823	0.920	22.182	-0.213	-0.213	0.000	0.000	0.000	0.000
51	B	1150	SER	0	0.061	0.041	20.536	0.018	0.018	0.000	0.000	0.000	0.000
52	B	1151	ILE	0	0.072	0.024	15.148	-0.033	-0.033	0.000	0.000	0.000	0.000
53	B	1152	GLU	-1	-0.842	-0.929	19.613	0.384	0.384	0.000	0.000	0.000	0.000
54	B	1153	SER	0	-0.060	-0.032	22.154	-0.032	-0.032	0.000	0.000	0.000	0.000
55	B	1154	VAL	0	-0.019	-0.028	21.889	-0.024	-0.024	0.000	0.000	0.000	0.000
56	B	1155	MET	0	0.009	0.031	20.231	-0.038	-0.038	0.000	0.000	0.000	0.000
57	B	1156	ALA	0	0.059	0.038	23.428	-0.022	-0.022	0.000	0.000	0.000	0.000
58	B	1157	ALA	0	-0.041	-0.013	26.650	-0.021	-0.021	0.000	0.000	0.000	0.000
59	B	1158	CYS	0	-0.069	-0.031	24.846	-0.019	-0.019	0.000	0.000	0.000	0.000
60	B	1159	VAL	0	0.081	0.056	26.311	-0.016	-0.016	0.000	0.000	0.000	0.000
61	B	1160	TYR	0	0.014	0.013	28.736	-0.018	-0.018	0.000	0.000	0.000	0.000
62	B	1161	ALA	0	-0.044	-0.041	29.920	-0.013	-0.013	0.000	0.000	0.000	0.000
63	B	1162	ALA	0	0.034	0.026	29.401	-0.012	-0.012	0.000	0.000	0.000	0.000
64	B	1163	CYS	0	-0.035	-0.015	31.458	-0.010	-0.010	0.000	0.000	0.000	0.000
65	B	1164	ARG	1	0.862	0.930	34.518	-0.100	-0.100	0.000	0.000	0.000	0.000
66	B	1165	LEU	0	-0.051	-0.041	31.617	-0.009	-0.009	0.000	0.000	0.000	0.000
67	B	1166	LEU	0	-0.024	-0.014	32.466	-0.008	-0.008	0.000	0.000	0.000	0.000
68	B	1167	LYS	1	0.768	0.906	36.557	-0.074	-0.074	0.000	0.000	0.000	0.000
69	B	1168	VAL	0	0.045	0.033	35.997	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	1169	PRO	0	0.010	0.003	37.864	0.006	0.006	0.000	0.000	0.000	0.000
71	B	1170	ARG	1	0.885	0.955	35.240	-0.112	-0.112	0.000	0.000	0.000	0.000
72	B	1171	THR	0	-0.007	-0.014	37.967	0.000	0.000	0.000	0.000	0.000	0.000
73	B	1172	LEU	0	-0.035	-0.030	32.883	0.004	0.004	0.000	0.000	0.000	0.000
74	B	1173	ASP	-1	-0.842	-0.940	34.523	0.122	0.122	0.000	0.000	0.000	0.000
75	B	1174	GLU	-1	-0.761	-0.869	35.395	0.117	0.117	0.000	0.000	0.000	0.000
76	B	1175	ILE	0	-0.008	-0.001	29.730	0.007	0.007	0.000	0.000	0.000	0.000
77	B	1176	ALA	0	-0.074	-0.047	30.953	0.012	0.012	0.000	0.000	0.000	0.000
78	B	1177	ASP	-1	-0.799	-0.877	31.841	0.139	0.139	0.000	0.000	0.000	0.000
79	B	1178	ILE	0	-0.002	0.021	28.862	0.005	0.005	0.000	0.000	0.000	0.000
80	B	1179	ALA	0	-0.021	0.004	27.134	0.021	0.021	0.000	0.000	0.000	0.000
81	B	1180	ARG	1	0.977	0.991	20.006	-0.369	-0.369	0.000	0.000	0.000	0.000
82	B	1181	VAL	0	-0.037	-0.014	25.419	0.002	0.002	0.000	0.000	0.000	0.000
83	B	1182	ASP	-1	-0.750	-0.891	28.090	0.162	0.162	0.000	0.000	0.000	0.000
84	B	1183	LYS	1	0.945	0.962	31.280	-0.110	-0.110	0.000	0.000	0.000	0.000
85	B	1184	LYS	1	0.900	0.959	33.550	-0.134	-0.134	0.000	0.000	0.000	0.000
86	B	1185	GLU	-1	-0.841	-0.916	27.469	0.192	0.192	0.000	0.000	0.000	0.000
87	B	1186	ILE	0	0.090	0.047	28.360	0.000	0.000	0.000	0.000	0.000	0.000
88	B	1187	GLY	0	-0.003	-0.004	30.040	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	1188	ARG	1	0.857	0.911	30.620	-0.149	-0.149	0.000	0.000	0.000	0.000
90	B	1189	SER	0	0.044	0.031	26.664	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	1190	TYR	0	0.045	0.015	28.539	-0.008	-0.008	0.000	0.000	0.000	0.000
92	B	1191	ARG	1	0.912	0.958	30.627	-0.124	-0.124	0.000	0.000	0.000	0.000
93	B	1192	PHE	0	-0.040	-0.013	25.757	-0.010	-0.010	0.000	0.000	0.000	0.000
94	B	1193	ILE	0	0.063	0.026	25.376	-0.009	-0.009	0.000	0.000	0.000	0.000
95	B	1194	ALA	0	0.029	0.016	28.331	-0.009	-0.009	0.000	0.000	0.000	0.000
96	B	1195	ARG	1	0.929	0.954	31.617	-0.103	-0.103	0.000	0.000	0.000	0.000
97	B	1196	ASN	0	-0.051	-0.035	27.903	-0.016	-0.016	0.000	0.000	0.000	0.000
98	B	1197	LEU	0	-0.022	0.016	25.406	-0.006	-0.006	0.000	0.000	0.000	0.000
99	B	1198	ASN	0	-0.050	-0.020	29.427	-0.007	-0.007	0.000	0.000	0.000	0.000
100	B	1199	LEU	0	0.017	0.012	30.360	-0.006	-0.006	0.000	0.000	0.000	0.000
101	B	1200	THR	0	0.019	-0.006	34.153	0.002	0.002	0.000	0.000	0.000	0.000
102	B	1201	PRO	0	0.070	0.011	37.781	0.002	0.002	0.000	0.000	0.000	0.000
103	B	1202	LYS	1	0.985	0.996	40.505	-0.038	-0.038	0.000	0.000	0.000	0.000
104	B	1203	LYS	1	0.916	0.967	34.390	-0.058	-0.058	0.000	0.000	0.000	0.000
105	B	1204	LEU	0	0.027	0.013	34.087	0.003	0.003	0.000	0.000	0.000	0.000
106	B	1205	PHE	0	-0.027	0.007	38.134	0.004	0.004	0.000	0.000	0.000	0.000
107	B	1206	VAL	0	0.038	0.035	39.893	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	1207	LYS	1	1.011	0.993	42.834	-0.048	-0.048	0.000	0.000	0.000	0.000
109	B	1208	PRO	0	0.047	0.020	46.194	0.002	0.002	0.000	0.000	0.000	0.000
110	B	1209	THR	0	0.064	0.029	48.177	0.002	0.002	0.000	0.000	0.000	0.000
111	B	1210	ASP	-1	-0.882	-0.936	44.302	0.061	0.061	0.000	0.000	0.000	0.000
112	B	1211	TYR	0	-0.067	-0.037	41.052	0.004	0.004	0.000	0.000	0.000	0.000
113	B	1212	VAL	0	-0.039	-0.004	45.884	0.001	0.001	0.000	0.000	0.000	0.000
114	B	1213	ASN	0	0.042	0.010	47.812	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	1214	LYS	1	0.858	0.945	40.409	-0.092	-0.092	0.000	0.000	0.000	0.000
116	B	1215	PHE	0	-0.003	-0.018	43.169	0.001	0.001	0.000	0.000	0.000	0.000
117	B	1216	ALA	0	0.015	0.000	47.163	0.000	0.000	0.000	0.000	0.000	0.000
118	B	1217	ASP	-1	-0.852	-0.900	46.673	0.062	0.062	0.000	0.000	0.000	0.000
119	B	1218	GLU	-1	-0.924	-0.967	43.162	0.088	0.088	0.000	0.000	0.000	0.000
120	B	1219	LEU	0	-0.057	-0.016	47.324	0.000	0.000	0.000	0.000	0.000	0.000
121	B	1220	GLY	0	0.019	0.009	50.708	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	1221	LEU	0	-0.069	-0.020	52.645	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	1222	SER	0	0.021	-0.032	54.358	0.000	0.000	0.000	0.000	0.000	0.000
124	B	1223	GLU	-1	-0.934	-0.986	55.953	0.043	0.043	0.000	0.000	0.000	0.000
125	B	1224	LYS	1	0.900	0.948	57.004	-0.036	-0.036	0.000	0.000	0.000	0.000
126	B	1225	VAL	0	0.049	0.026	55.872	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	1226	ARG	1	0.820	0.900	50.015	-0.055	-0.055	0.000	0.000	0.000	0.000
128	B	1227	ARG	1	0.954	0.993	55.318	-0.038	-0.038	0.000	0.000	0.000	0.000
129	B	1228	ARG	1	0.927	0.970	57.904	-0.038	-0.038	0.000	0.000	0.000	0.000
130	B	1229	ALA	0	0.018	-0.001	54.732	0.000	0.000	0.000	0.000	0.000	0.000
131	B	1230	ILE	0	-0.028	-0.030	52.883	0.001	0.001	0.000	0.000	0.000	0.000
132	B	1231	GLU	-1	-0.894	-0.930	55.403	0.035	0.035	0.000	0.000	0.000	0.000
133	B	1232	ILE	0	-0.012	-0.010	57.648	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	1233	LEU	0	-0.067	-0.046	51.797	0.000	0.000	0.000	0.000	0.000	0.000
135	B	1234	ASP	-1	-0.919	-0.962	55.163	0.042	0.042	0.000	0.000	0.000	0.000
136	B	1235	GLU	-1	-0.873	-0.930	56.879	0.033	0.033	0.000	0.000	0.000	0.000
137	B	1236	ALA	0	0.006	-0.010	56.166	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	1237	TYR	0	-0.078	-0.034	51.443	0.000	0.000	0.000	0.000	0.000	0.000
139	B	1238	LYS	1	0.932	0.968	55.900	-0.036	-0.036	0.000	0.000	0.000	0.000
140	B	1239	ARG	1	0.866	0.929	59.078	-0.035	-0.035	0.000	0.000	0.000	0.000
141	B	1240	GLY	0	-0.005	0.021	56.848	0.000	0.000	0.000	0.000	0.000	0.000
142	B	1241	LEU	0	-0.045	-0.032	56.745	0.001	0.001	0.000	0.000	0.000	0.000
143	B	1242	THR	0	-0.021	-0.014	51.786	0.002	0.002	0.000	0.000	0.000	0.000
144	B	1243	SER	0	0.052	0.015	50.325	0.003	0.003	0.000	0.000	0.000	0.000
145	B	1244	GLY	0	-0.022	-0.007	48.426	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	1245	LYS	1	0.897	0.964	48.338	-0.049	-0.049	0.000	0.000	0.000	0.000
147	B	1246	SER	0	0.009	0.006	45.384	0.001	0.001	0.000	0.000	0.000	0.000
148	B	1247	PRO	0	0.038	0.001	44.439	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	1248	ALA	0	0.075	0.046	44.084	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	1249	GLY	0	0.025	0.012	46.216	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	1250	LEU	0	-0.020	-0.022	48.865	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	1251	VAL	0	0.005	0.017	47.866	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	1252	ALA	0	0.038	0.025	49.108	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	1253	ALA	0	-0.013	-0.011	50.927	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	1254	ALA	0	0.010	0.005	53.758	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	1255	LEU	0	0.027	0.011	50.469	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	1256	TYR	0	-0.028	-0.003	54.675	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	1257	ILE	0	0.008	0.001	56.438	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	1258	ALA	0	0.003	-0.001	57.674	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	1259	SER	0	-0.031	-0.010	57.235	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	1260	LEU	0	-0.035	-0.022	59.293	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	1261	LEU	0	-0.036	-0.038	62.382	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	1262	GLU	-1	-0.886	-0.929	61.447	0.036	0.036	0.000	0.000	0.000	0.000
164	B	1263	GLY	0	-0.018	-0.002	63.730	0.000	0.000	0.000	0.000	0.000	0.000
165	B	1264	GLU	-1	-0.835	-0.882	58.663	0.046	0.046	0.000	0.000	0.000	0.000
166	B	1265	LYS	1	0.858	0.932	58.943	-0.047	-0.047	0.000	0.000	0.000	0.000
167	B	1266	ARG	1	0.925	0.979	53.902	-0.054	-0.054	0.000	0.000	0.000	0.000
168	B	1267	THR	0	-0.044	-0.049	54.768	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	1268	GLN	0	0.014	-0.002	54.160	0.003	0.003	0.000	0.000	0.000	0.000
170	B	1269	ARG	1	0.926	0.966	48.506	-0.074	-0.074	0.000	0.000	0.000	0.000
171	B	1270	GLU	-1	-0.804	-0.880	50.273	0.063	0.063	0.000	0.000	0.000	0.000
172	B	1271	VAL	0	-0.010	0.000	49.507	0.003	0.003	0.000	0.000	0.000	0.000
173	B	1272	ALA	0	-0.056	-0.033	48.594	0.002	0.002	0.000	0.000	0.000	0.000
174	B	1273	GLU	-1	-0.898	-0.952	45.143	0.088	0.088	0.000	0.000	0.000	0.000
175	B	1274	VAL	0	0.041	0.025	44.528	0.004	0.004	0.000	0.000	0.000	0.000
176	B	1275	ALA	0	-0.062	-0.030	44.112	0.002	0.002	0.000	0.000	0.000	0.000
177	B	1276	ARG	1	0.787	0.884	38.030	-0.112	-0.112	0.000	0.000	0.000	0.000
178	B	1277	VAL	0	-0.046	-0.014	42.819	0.002	0.002	0.000	0.000	0.000	0.000
179	B	1278	THR	0	0.048	0.012	45.547	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	1279	GLU	-1	-0.784	-0.922	48.132	0.065	0.065	0.000	0.000	0.000	0.000
181	B	1280	VAL	0	-0.011	0.003	51.478	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	1281	THR	0	-0.043	-0.008	48.782	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	1282	VAL	0	0.029	0.022	50.713	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	1283	ARG	1	0.944	0.970	52.833	-0.061	-0.061	0.000	0.000	0.000	0.000
185	B	1284	ASN	0	-0.036	-0.030	53.106	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	1285	ARG	1	0.839	0.916	52.257	-0.058	-0.058	0.000	0.000	0.000	0.000
187	B	1286	TYR	0	0.047	0.023	55.408	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	1287	LYS	1	0.959	0.992	57.955	-0.048	-0.048	0.000	0.000	0.000	0.000
189	B	1288	GLU	-1	-0.850	-0.936	56.770	0.048	0.048	0.000	0.000	0.000	0.000
190	B	1289	LEU	0	-0.007	-0.015	55.751	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	1290	VAL	0	0.011	0.007	59.988	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	1291	GLU	-1	-0.901	-0.963	63.122	0.038	0.038	0.000	0.000	0.000	0.000
193	B	1292	LYS	1	0.908	0.959	59.863	-0.043	-0.043	0.000	0.000	0.000	0.000
194	B	1293	LEU	0	-0.041	-0.018	60.092	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	1294	LYS	1	0.907	0.970	64.534	-0.030	-0.030	0.000	0.000	0.000	0.000
196	B	1295	ILE	0	0.003	0.013	62.107	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	1296	LYS	1	0.923	0.949	66.231	-0.031	-0.031	0.000	0.000	0.000	0.000
198	B	1297	VAL	0	0.023	-0.006	63.936	0.001	0.001	0.000	0.000	0.000	0.000
199	B	1298	PRO	0	-0.021	0.011	66.081	0.000	0.000	0.000	0.000	0.000	0.000
200	B	1299	ILE	0	0.065	0.027	67.023	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	1300	ALA	-1	-0.891	-0.948	62.770	0.047	0.047	0.000	0.000	0.000	0.000

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