FMO DATABASE

FMODB ID: 72KVK

Calculation Name: 5SWU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5SWU

Chain ID: A

ChEMBL ID:

UniProt ID: B0XRM8

Base Structure: X-ray

Registration Date: 2023-06-22

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3271045.11367
FMO2-HF: Nuclear repulsion	3173219.973422
FMO2-HF: Total energy	-97825.140248
FMO2-MP2: Total energy	-98108.693618

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:1041:ASP)

Summations of interaction energy for fragment #1(A:1041:ASP)

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.
-22.91	-18.042	0.427	-2.476	-2.82	0.016

Interaction energy analysis for fragmet #1(A:1041:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.826 / q_NPA : -0.917

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	1043	LEU	0	0.029	0.026	3.742	-13.259	-10.508	0.055	-1.539	-1.267	0.011
4	A	1044	GLY	0	0.023	0.010	2.556	-8.199	-7.101	0.369	-0.661	-0.806	0.004
5	A	1045	THR	0	-0.051	-0.046	3.420	-9.929	-9.063	0.004	-0.273	-0.598	0.001
6	A	1046	ILE	0	0.027	0.007	5.474	-4.781	-4.781	0.000	0.000	0.000	0.000
7	A	1047	LYS	1	0.873	0.937	6.872	-27.411	-27.411	0.000	0.000	0.000	0.000
8	A	1048	LYS	1	0.877	0.958	4.910	-41.270	-41.270	0.000	0.000	0.000	0.000
9	A	1049	LYS	1	0.794	0.902	9.598	-26.745	-26.745	0.000	0.000	0.000	0.000
10	A	1050	GLN	0	-0.019	0.000	12.439	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	1051	HIS	0	-0.001	-0.016	15.582	-0.194	-0.194	0.000	0.000	0.000	0.000
12	A	1052	SER	0	0.014	0.020	12.847	0.715	0.715	0.000	0.000	0.000	0.000
13	A	1053	PHE	0	-0.048	-0.034	14.888	-1.444	-1.444	0.000	0.000	0.000	0.000
14	A	1054	PHE	0	-0.005	0.009	14.229	1.557	1.557	0.000	0.000	0.000	0.000
15	A	1055	VAL	0	0.023	0.029	15.882	-1.340	-1.340	0.000	0.000	0.000	0.000
16	A	1056	SER	0	-0.054	-0.064	17.287	0.692	0.692	0.000	0.000	0.000	0.000
17	A	1057	LEU	0	0.004	0.009	17.885	-0.887	-0.887	0.000	0.000	0.000	0.000
18	A	1058	THR	0	-0.037	-0.031	20.938	0.185	0.185	0.000	0.000	0.000	0.000
19	A	1059	LEU	0	-0.012	-0.007	22.751	-0.582	-0.582	0.000	0.000	0.000	0.000
20	A	1060	PRO	0	0.062	0.040	24.772	0.318	0.318	0.000	0.000	0.000	0.000
21	A	1061	ASP	-1	-0.745	-0.847	25.041	12.368	12.368	0.000	0.000	0.000	0.000
22	A	1062	VAL	0	-0.043	-0.021	19.809	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	1063	ARG	1	0.778	0.858	22.837	-11.986	-11.986	0.000	0.000	0.000	0.000
24	A	1064	GLY	0	0.005	0.006	24.507	-0.495	-0.495	0.000	0.000	0.000	0.000
25	A	1065	ALA	0	-0.023	-0.005	23.523	-0.392	-0.392	0.000	0.000	0.000	0.000
26	A	1066	ASP	-1	-0.760	-0.855	22.033	14.241	14.241	0.000	0.000	0.000	0.000
27	A	1067	GLN	0	0.028	0.019	22.296	0.293	0.293	0.000	0.000	0.000	0.000
28	A	1068	ILE	0	0.005	-0.003	23.027	0.185	0.185	0.000	0.000	0.000	0.000
29	A	1069	LEU	0	-0.037	-0.014	18.702	0.527	0.527	0.000	0.000	0.000	0.000
30	A	1070	GLU	-1	-0.903	-0.954	18.839	15.079	15.079	0.000	0.000	0.000	0.000
31	A	1071	GLN	0	-0.015	-0.013	19.941	0.162	0.162	0.000	0.000	0.000	0.000
32	A	1072	ALA	0	-0.016	-0.011	20.430	0.072	0.072	0.000	0.000	0.000	0.000
33	A	1073	CYS	0	-0.043	-0.015	15.429	0.604	0.604	0.000	0.000	0.000	0.000
34	A	1074	VAL	0	-0.001	0.000	16.723	0.843	0.843	0.000	0.000	0.000	0.000
35	A	1075	GLY	0	-0.083	-0.047	18.153	-0.688	-0.688	0.000	0.000	0.000	0.000
36	A	1076	SER	0	-0.053	-0.017	15.491	-0.418	-0.418	0.000	0.000	0.000	0.000
37	A	1077	ASP	-1	-0.806	-0.912	11.301	24.022	24.022	0.000	0.000	0.000	0.000
38	A	1078	ALA	0	0.007	0.002	10.219	3.327	3.327	0.000	0.000	0.000	0.000
39	A	1079	VAL	0	0.023	0.007	11.698	-2.440	-2.440	0.000	0.000	0.000	0.000
40	A	1080	GLU	-1	-0.841	-0.883	13.461	18.146	18.146	0.000	0.000	0.000	0.000
41	A	1081	LEU	0	0.025	0.015	15.903	-0.955	-0.955	0.000	0.000	0.000	0.000
42	A	1082	ARG	1	0.822	0.872	17.725	-13.423	-13.423	0.000	0.000	0.000	0.000
43	A	1083	VAL	0	0.056	0.021	18.894	-0.684	-0.684	0.000	0.000	0.000	0.000
44	A	1084	ASP	-1	-0.746	-0.845	21.625	12.554	12.554	0.000	0.000	0.000	0.000
45	A	1085	LEU	0	-0.063	-0.040	24.275	-0.626	-0.626	0.000	0.000	0.000	0.000
46	A	1086	LEU	0	-0.024	0.004	21.243	-0.231	-0.231	0.000	0.000	0.000	0.000
47	A	1087	GLU	-1	-1.020	-1.023	25.653	9.698	9.698	0.000	0.000	0.000	0.000
48	A	1088	ASP	-1	-0.777	-0.856	27.713	11.088	11.088	0.000	0.000	0.000	0.000
49	A	1089	PRO	0	-0.026	-0.019	29.398	-0.251	-0.251	0.000	0.000	0.000	0.000
50	A	1090	ASP	-1	-0.907	-0.951	31.561	9.337	9.337	0.000	0.000	0.000	0.000
51	A	1091	SER	0	-0.097	-0.055	30.361	-0.099	-0.099	0.000	0.000	0.000	0.000
52	A	1092	SER	0	-0.031	-0.015	32.324	-0.292	-0.292	0.000	0.000	0.000	0.000
53	A	1093	ASN	0	0.008	-0.023	31.923	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	1094	GLY	0	0.002	0.007	32.391	0.033	0.033	0.000	0.000	0.000	0.000
55	A	1095	ILE	0	-0.046	-0.008	27.126	0.363	0.363	0.000	0.000	0.000	0.000
56	A	1096	PRO	0	-0.027	0.020	24.819	-0.252	-0.252	0.000	0.000	0.000	0.000
57	A	1097	THR	0	0.002	-0.033	26.373	0.367	0.367	0.000	0.000	0.000	0.000
58	A	1098	VAL	0	-0.005	-0.031	22.185	0.454	0.454	0.000	0.000	0.000	0.000
59	A	1099	ASP	-1	-0.898	-0.947	22.741	12.819	12.819	0.000	0.000	0.000	0.000
60	A	1100	PHE	0	0.039	0.030	23.716	0.496	0.496	0.000	0.000	0.000	0.000
61	A	1101	VAL	0	0.024	-0.002	19.470	0.531	0.531	0.000	0.000	0.000	0.000
62	A	1102	ALA	0	-0.011	-0.010	18.900	0.950	0.950	0.000	0.000	0.000	0.000
63	A	1103	ASP	-1	-0.864	-0.920	18.928	14.302	14.302	0.000	0.000	0.000	0.000
64	A	1104	GLN	0	0.002	-0.008	20.458	0.574	0.574	0.000	0.000	0.000	0.000
65	A	1105	ILE	0	-0.012	-0.015	14.125	0.694	0.694	0.000	0.000	0.000	0.000
66	A	1106	SER	0	-0.028	-0.015	15.528	1.379	1.379	0.000	0.000	0.000	0.000
67	A	1107	TYR	0	-0.044	-0.048	16.789	0.289	0.289	0.000	0.000	0.000	0.000
68	A	1108	LEU	0	-0.002	0.005	14.798	0.225	0.225	0.000	0.000	0.000	0.000
69	A	1109	ARG	1	0.844	0.874	7.672	-32.575	-32.575	0.000	0.000	0.000	0.000
70	A	1110	SER	0	-0.076	-0.027	12.995	0.638	0.638	0.000	0.000	0.000	0.000
71	A	1111	ARG	1	0.846	0.913	15.629	-15.574	-15.574	0.000	0.000	0.000	0.000
72	A	1112	ILE	0	-0.031	-0.003	12.015	-0.557	-0.557	0.000	0.000	0.000	0.000
73	A	1113	THR	0	-0.002	-0.006	11.135	0.829	0.829	0.000	0.000	0.000	0.000
74	A	1114	LEU	0	-0.063	-0.011	9.298	3.396	3.396	0.000	0.000	0.000	0.000
75	A	1115	PRO	0	0.005	-0.001	6.025	-0.247	-0.247	0.000	0.000	0.000	0.000
76	A	1116	VAL	0	0.033	0.005	7.951	-3.874	-3.874	0.000	0.000	0.000	0.000
77	A	1117	ILE	0	-0.052	-0.025	10.036	2.011	2.011	0.000	0.000	0.000	0.000
78	A	1118	PHE	0	0.018	0.006	12.655	-1.596	-1.596	0.000	0.000	0.000	0.000
79	A	1119	THR	0	-0.018	-0.041	15.077	0.372	0.372	0.000	0.000	0.000	0.000
80	A	1120	ILE	0	-0.009	0.012	18.303	-0.540	-0.540	0.000	0.000	0.000	0.000
81	A	1121	ARG	1	0.746	0.859	20.145	-14.562	-14.562	0.000	0.000	0.000	0.000
82	A	1122	THR	0	-0.012	-0.045	24.115	-0.518	-0.518	0.000	0.000	0.000	0.000
83	A	1123	LYS	1	0.865	0.925	27.479	-9.935	-9.935	0.000	0.000	0.000	0.000
84	A	1124	GLY	0	0.009	0.014	30.888	-0.110	-0.110	0.000	0.000	0.000	0.000
85	A	1125	GLN	0	-0.023	-0.010	25.178	0.151	0.151	0.000	0.000	0.000	0.000
86	A	1126	GLY	0	-0.024	-0.015	27.501	0.380	0.380	0.000	0.000	0.000	0.000
87	A	1127	GLY	0	-0.070	-0.039	26.998	0.109	0.109	0.000	0.000	0.000	0.000
88	A	1128	ARG	1	0.922	0.972	27.501	-11.468	-11.468	0.000	0.000	0.000	0.000
89	A	1129	PHE	0	0.026	0.007	25.747	-0.297	-0.297	0.000	0.000	0.000	0.000
90	A	1130	PRO	0	-0.031	-0.021	28.256	-0.106	-0.106	0.000	0.000	0.000	0.000
91	A	1131	ASP	-1	-0.783	-0.897	29.912	10.467	10.467	0.000	0.000	0.000	0.000
92	A	1132	ASP	-1	-0.898	-0.955	30.191	9.646	9.646	0.000	0.000	0.000	0.000
93	A	1133	ALA	0	0.014	0.037	30.033	-0.048	-0.048	0.000	0.000	0.000	0.000
94	A	1134	HIS	0	0.009	-0.030	27.785	0.406	0.406	0.000	0.000	0.000	0.000
95	A	1135	ALA	0	0.008	0.011	26.841	0.477	0.477	0.000	0.000	0.000	0.000
96	A	1136	GLU	-1	-0.873	-0.956	26.970	10.842	10.842	0.000	0.000	0.000	0.000
97	A	1137	ALA	0	0.013	0.011	24.202	0.512	0.512	0.000	0.000	0.000	0.000
98	A	1138	MET	0	-0.009	0.005	21.608	0.846	0.846	0.000	0.000	0.000	0.000
99	A	1139	GLN	0	-0.020	0.007	22.153	1.003	1.003	0.000	0.000	0.000	0.000
100	A	1140	LEU	0	0.017	0.012	21.287	0.670	0.670	0.000	0.000	0.000	0.000
101	A	1141	TYR	0	0.023	0.001	17.895	0.654	0.654	0.000	0.000	0.000	0.000
102	A	1142	ARG	1	0.918	0.944	17.311	-12.258	-12.258	0.000	0.000	0.000	0.000
103	A	1143	LEU	0	-0.060	-0.024	17.563	0.715	0.715	0.000	0.000	0.000	0.000
104	A	1144	ALA	0	0.019	0.028	14.689	0.942	0.942	0.000	0.000	0.000	0.000
105	A	1145	VAL	0	0.025	0.006	12.690	1.592	1.592	0.000	0.000	0.000	0.000
106	A	1146	ARG	1	0.896	0.965	12.923	-14.965	-14.965	0.000	0.000	0.000	0.000
107	A	1147	SER	0	-0.066	-0.050	13.889	0.638	0.638	0.000	0.000	0.000	0.000
108	A	1148	GLY	0	0.001	0.008	9.887	0.634	0.634	0.000	0.000	0.000	0.000
109	A	1149	CYS	0	-0.057	-0.007	8.283	3.281	3.281	0.000	0.000	0.000	0.000
110	A	1150	GLU	-1	-0.739	-0.827	4.834	40.130	40.283	-0.001	-0.003	-0.149	0.000
111	A	1151	PHE	0	-0.028	-0.020	7.028	1.789	1.789	0.000	0.000	0.000	0.000
112	A	1152	VAL	0	0.022	0.016	10.044	-1.591	-1.591	0.000	0.000	0.000	0.000
113	A	1153	ASP	-1	-0.795	-0.850	13.565	16.677	16.677	0.000	0.000	0.000	0.000
114	A	1154	LEU	0	0.026	0.002	16.469	-0.449	-0.449	0.000	0.000	0.000	0.000
115	A	1155	GLU	-1	-0.717	-0.804	18.628	12.739	12.739	0.000	0.000	0.000	0.000
116	A	1156	ILE	0	0.011	-0.012	21.076	-0.322	-0.322	0.000	0.000	0.000	0.000
117	A	1157	ALA	0	-0.028	-0.011	23.329	-0.390	-0.390	0.000	0.000	0.000	0.000
118	A	1158	PHE	0	0.017	0.020	22.982	-0.401	-0.401	0.000	0.000	0.000	0.000
119	A	1159	PRO	0	0.031	0.016	26.100	0.102	0.102	0.000	0.000	0.000	0.000
120	A	1160	ASP	-1	-0.760	-0.878	25.508	11.899	11.899	0.000	0.000	0.000	0.000
121	A	1161	GLU	-1	-0.876	-0.942	24.550	11.577	11.577	0.000	0.000	0.000	0.000
122	A	1162	MET	0	-0.025	0.002	23.621	0.222	0.222	0.000	0.000	0.000	0.000
123	A	1163	LEU	0	-0.041	-0.007	20.797	0.779	0.779	0.000	0.000	0.000	0.000
124	A	1164	ARG	1	0.843	0.925	19.720	-11.634	-11.634	0.000	0.000	0.000	0.000
125	A	1165	ALA	0	0.022	0.024	20.140	0.519	0.519	0.000	0.000	0.000	0.000
126	A	1166	VAL	0	-0.016	-0.017	16.245	0.610	0.610	0.000	0.000	0.000	0.000
127	A	1167	THR	0	-0.056	-0.062	15.340	1.093	1.093	0.000	0.000	0.000	0.000
128	A	1168	GLU	-1	-0.948	-0.966	15.144	15.187	15.187	0.000	0.000	0.000	0.000
129	A	1169	MET	0	-0.093	-0.036	16.374	-0.058	-0.058	0.000	0.000	0.000	0.000
130	A	1170	LYS	1	0.872	0.936	10.668	-23.848	-23.848	0.000	0.000	0.000	0.000
131	A	1171	GLY	0	0.006	0.012	10.892	1.947	1.947	0.000	0.000	0.000	0.000
132	A	1172	TYR	0	-0.045	-0.044	5.315	0.217	0.217	0.000	0.000	0.000	0.000
133	A	1173	SER	0	-0.008	0.001	5.974	5.123	5.123	0.000	0.000	0.000	0.000
134	A	1174	LYS	1	0.781	0.893	5.537	-38.388	-38.388	0.000	0.000	0.000	0.000
135	A	1175	ILE	0	0.038	0.010	8.893	-0.900	-0.900	0.000	0.000	0.000	0.000
136	A	1176	ILE	0	-0.027	-0.012	12.371	0.048	0.048	0.000	0.000	0.000	0.000
137	A	1177	ALA	0	0.031	0.032	14.590	-0.947	-0.947	0.000	0.000	0.000	0.000
138	A	1178	SER	0	-0.063	-0.064	17.797	-0.526	-0.526	0.000	0.000	0.000	0.000
139	A	1179	HIS	0	0.026	0.006	20.451	-0.197	-0.197	0.000	0.000	0.000	0.000
140	A	1180	HIS	0	-0.031	-0.037	22.001	0.578	0.578	0.000	0.000	0.000	0.000
141	A	1181	ASP	-1	-0.797	-0.897	26.551	9.691	9.691	0.000	0.000	0.000	0.000
142	A	1182	PRO	0	-0.011	-0.018	29.515	-0.184	-0.184	0.000	0.000	0.000	0.000
143	A	1183	ASN	0	-0.052	-0.030	31.753	-0.210	-0.210	0.000	0.000	0.000	0.000
144	A	1184	GLY	0	-0.063	-0.020	33.604	-0.266	-0.266	0.000	0.000	0.000	0.000
145	A	1185	GLU	-1	-0.928	-0.962	34.429	8.828	8.828	0.000	0.000	0.000	0.000
146	A	1186	LEU	0	-0.084	-0.031	29.761	-0.178	-0.178	0.000	0.000	0.000	0.000
147	A	1187	SER	0	-0.026	-0.031	33.056	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	1188	TRP	0	-0.014	-0.029	25.065	0.087	0.087	0.000	0.000	0.000	0.000
149	A	1189	ALA	0	-0.029	-0.007	30.850	0.069	0.069	0.000	0.000	0.000	0.000
150	A	1190	ASN	0	0.019	0.021	33.358	0.014	0.014	0.000	0.000	0.000	0.000
151	A	1191	MET	0	0.036	0.009	31.182	0.124	0.124	0.000	0.000	0.000	0.000
152	A	1192	SER	0	-0.022	-0.012	31.576	0.209	0.209	0.000	0.000	0.000	0.000
153	A	1193	TRP	0	0.096	0.027	26.051	0.216	0.216	0.000	0.000	0.000	0.000
154	A	1194	MET	0	-0.033	0.000	27.044	0.509	0.509	0.000	0.000	0.000	0.000
155	A	1195	LYS	1	0.948	0.986	26.811	-9.435	-9.435	0.000	0.000	0.000	0.000
156	A	1196	TYR	0	0.018	0.003	25.743	0.130	0.130	0.000	0.000	0.000	0.000
157	A	1197	TYR	0	0.016	0.005	19.847	0.569	0.569	0.000	0.000	0.000	0.000
158	A	1198	ASN	0	0.021	-0.002	21.898	0.771	0.771	0.000	0.000	0.000	0.000
159	A	1199	ARG	1	0.799	0.902	22.706	-11.719	-11.719	0.000	0.000	0.000	0.000
160	A	1200	ALA	0	0.013	-0.014	19.531	0.456	0.456	0.000	0.000	0.000	0.000
161	A	1201	LEU	0	-0.057	-0.028	17.449	0.887	0.887	0.000	0.000	0.000	0.000
162	A	1202	GLU	-1	-0.883	-0.920	17.927	13.434	13.434	0.000	0.000	0.000	0.000
163	A	1203	TYR	0	-0.039	-0.037	17.962	0.330	0.330	0.000	0.000	0.000	0.000
164	A	1204	GLY	0	-0.023	-0.008	14.961	0.887	0.887	0.000	0.000	0.000	0.000
165	A	1205	ASP	-1	-0.810	-0.882	9.585	27.925	27.925	0.000	0.000	0.000	0.000
166	A	1206	VAL	0	-0.031	-0.027	10.638	0.953	0.953	0.000	0.000	0.000	0.000
167	A	1207	ILE	0	0.019	0.029	13.278	-0.732	-0.732	0.000	0.000	0.000	0.000
168	A	1208	LYS	1	0.832	0.923	17.030	-17.089	-17.089	0.000	0.000	0.000	0.000
169	A	1209	LEU	0	-0.004	0.003	19.260	-0.584	-0.584	0.000	0.000	0.000	0.000
170	A	1210	VAL	0	-0.018	-0.010	22.871	0.043	0.043	0.000	0.000	0.000	0.000
171	A	1211	GLY	0	0.099	0.053	25.341	-0.324	-0.324	0.000	0.000	0.000	0.000
172	A	1212	VAL	0	-0.017	0.003	28.938	0.195	0.195	0.000	0.000	0.000	0.000
173	A	1213	ALA	0	-0.045	-0.006	31.839	-0.107	-0.107	0.000	0.000	0.000	0.000
174	A	1214	ARG	1	0.845	0.887	33.370	-8.856	-8.856	0.000	0.000	0.000	0.000
175	A	1215	ASN	0	-0.013	-0.015	36.065	-0.102	-0.102	0.000	0.000	0.000	0.000
176	A	1216	LEU	0	0.043	0.008	33.885	0.254	0.254	0.000	0.000	0.000	0.000
177	A	1217	ASP	-1	-0.829	-0.921	33.677	8.668	8.668	0.000	0.000	0.000	0.000
178	A	1218	ASP	-1	-0.781	-0.860	32.753	9.078	9.078	0.000	0.000	0.000	0.000
179	A	1219	ASN	0	-0.040	-0.041	29.518	0.611	0.611	0.000	0.000	0.000	0.000
180	A	1220	THR	0	-0.017	0.000	29.054	0.386	0.386	0.000	0.000	0.000	0.000
181	A	1221	ALA	0	0.008	0.003	30.476	0.115	0.115	0.000	0.000	0.000	0.000
182	A	1222	LEU	0	0.007	0.010	24.311	0.131	0.131	0.000	0.000	0.000	0.000
183	A	1223	ARG	1	0.908	0.961	23.314	-11.744	-11.744	0.000	0.000	0.000	0.000
184	A	1224	LYS	1	0.944	0.981	25.789	-8.964	-8.964	0.000	0.000	0.000	0.000
185	A	1225	PHE	0	0.018	-0.002	23.232	0.113	0.113	0.000	0.000	0.000	0.000
186	A	1226	LYS	1	0.802	0.887	18.245	-15.215	-15.215	0.000	0.000	0.000	0.000
187	A	1227	ASN	0	0.003	0.000	21.726	0.636	0.636	0.000	0.000	0.000	0.000
188	A	1228	TRP	0	-0.025	-0.003	23.124	0.147	0.147	0.000	0.000	0.000	0.000
189	A	1229	ALA	0	-0.017	-0.019	20.492	0.087	0.087	0.000	0.000	0.000	0.000
190	A	1230	GLU	-1	-0.881	-0.947	17.323	15.472	15.472	0.000	0.000	0.000	0.000
191	A	1231	GLU	-1	-0.993	-0.980	18.448	12.248	12.248	0.000	0.000	0.000	0.000
192	A	1232	ALA	0	-0.048	-0.013	20.939	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	1233	HIS	0	0.002	-0.016	17.717	0.324	0.324	0.000	0.000	0.000	0.000
194	A	1234	ASP	-1	-0.859	-0.924	11.855	20.342	20.342	0.000	0.000	0.000	0.000
195	A	1235	VAL	0	-0.038	-0.016	12.730	1.502	1.502	0.000	0.000	0.000	0.000
196	A	1236	PRO	0	-0.028	-0.004	10.259	-0.764	-0.764	0.000	0.000	0.000	0.000
197	A	1237	LEU	0	0.042	0.020	13.549	-0.115	-0.115	0.000	0.000	0.000	0.000
198	A	1238	ILE	0	-0.063	-0.020	14.738	-0.210	-0.210	0.000	0.000	0.000	0.000
199	A	1239	ALA	0	0.031	-0.004	18.030	-0.481	-0.481	0.000	0.000	0.000	0.000
200	A	1240	ILE	0	-0.054	-0.025	21.777	-0.152	-0.152	0.000	0.000	0.000	0.000
201	A	1241	ASN	0	0.019	0.012	24.495	-0.100	-0.100	0.000	0.000	0.000	0.000
202	A	1242	MET	0	-0.025	-0.019	27.580	0.156	0.156	0.000	0.000	0.000	0.000
203	A	1243	GLY	0	0.064	0.025	29.494	-0.333	-0.333	0.000	0.000	0.000	0.000
204	A	1244	GLY	0	-0.013	-0.022	32.241	0.183	0.183	0.000	0.000	0.000	0.000
205	A	1245	ASN	0	0.003	0.018	34.265	-0.203	-0.203	0.000	0.000	0.000	0.000
206	A	1246	GLY	0	0.074	0.054	30.243	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	1247	GLN	0	0.002	0.009	28.704	0.450	0.450	0.000	0.000	0.000	0.000
208	A	1248	LEU	0	0.015	0.002	27.890	0.392	0.392	0.000	0.000	0.000	0.000
209	A	1249	SER	0	0.003	-0.006	25.946	0.408	0.408	0.000	0.000	0.000	0.000
210	A	1250	ARG	1	0.948	0.975	23.668	-12.083	-12.083	0.000	0.000	0.000	0.000
211	A	1251	ILE	0	-0.053	-0.037	22.947	0.553	0.553	0.000	0.000	0.000	0.000
212	A	1252	LEU	0	0.008	-0.005	23.350	0.339	0.339	0.000	0.000	0.000	0.000
213	A	1253	ASN	0	-0.032	-0.013	17.906	-0.069	-0.069	0.000	0.000	0.000	0.000
214	A	1254	GLY	0	0.052	0.037	18.238	0.313	0.313	0.000	0.000	0.000	0.000
215	A	1255	PHE	0	0.053	0.011	9.966	1.163	1.163	0.000	0.000	0.000	0.000
216	A	1256	MET	0	-0.010	0.000	11.206	-0.053	-0.053	0.000	0.000	0.000	0.000
217	A	1257	THR	0	0.029	0.020	15.037	-0.618	-0.618	0.000	0.000	0.000	0.000
218	A	1258	PRO	0	-0.009	0.010	18.771	0.177	0.177	0.000	0.000	0.000	0.000
219	A	1259	VAL	0	-0.080	-0.037	19.320	-0.919	-0.919	0.000	0.000	0.000	0.000
220	A	1260	SER	0	-0.010	-0.005	21.677	0.334	0.334	0.000	0.000	0.000	0.000
221	A	1261	HIS	0	0.064	0.002	21.596	-0.176	-0.176	0.000	0.000	0.000	0.000
222	A	1262	PRO	0	-0.043	-0.028	24.613	-0.190	-0.190	0.000	0.000	0.000	0.000
223	A	1263	ALA	0	0.042	0.029	24.455	-0.334	-0.334	0.000	0.000	0.000	0.000
224	A	1264	LEU	0	-0.023	0.010	22.125	-0.040	-0.040	0.000	0.000	0.000	0.000
225	A	1265	PRO	0	0.029	0.026	26.161	-0.340	-0.340	0.000	0.000	0.000	0.000
226	A	1266	PHE	0	-0.029	-0.026	25.692	-0.397	-0.397	0.000	0.000	0.000	0.000
227	A	1267	ARG	1	0.952	0.976	29.966	-8.925	-8.925	0.000	0.000	0.000	0.000
228	A	1268	ALA	0	0.025	0.022	28.855	0.170	0.170	0.000	0.000	0.000	0.000
229	A	1269	ALA	0	0.012	0.002	29.148	-0.440	-0.440	0.000	0.000	0.000	0.000
230	A	1270	PRO	0	0.024	0.000	30.852	0.111	0.111	0.000	0.000	0.000	0.000
231	A	1271	GLY	0	0.017	0.002	31.173	0.116	0.116	0.000	0.000	0.000	0.000
232	A	1272	GLN	0	-0.042	-0.019	24.516	-0.032	-0.032	0.000	0.000	0.000	0.000
233	A	1273	LEU	0	-0.015	0.006	26.284	-0.316	-0.316	0.000	0.000	0.000	0.000
234	A	1274	SER	0	0.052	0.003	24.240	0.587	0.587	0.000	0.000	0.000	0.000
235	A	1275	ALA	0	0.098	0.036	20.440	-0.253	-0.253	0.000	0.000	0.000	0.000
236	A	1276	THR	0	-0.028	-0.023	22.462	0.040	0.040	0.000	0.000	0.000	0.000
237	A	1277	ASP	-1	-0.818	-0.881	25.327	10.981	10.981	0.000	0.000	0.000	0.000
238	A	1278	ILE	0	0.027	0.029	22.603	-0.399	-0.399	0.000	0.000	0.000	0.000
239	A	1279	ARG	1	0.953	0.977	20.748	-14.556	-14.556	0.000	0.000	0.000	0.000
240	A	1280	LYS	1	0.849	0.927	24.497	-11.024	-11.024	0.000	0.000	0.000	0.000
241	A	1281	GLY	0	0.019	0.013	28.026	-0.350	-0.350	0.000	0.000	0.000	0.000
242	A	1282	LEU	0	0.053	0.014	21.856	-0.316	-0.316	0.000	0.000	0.000	0.000
243	A	1283	SER	0	-0.090	-0.033	26.061	-0.293	-0.293	0.000	0.000	0.000	0.000
244	A	1284	LEU	0	-0.032	-0.028	27.934	-0.293	-0.293	0.000	0.000	0.000	0.000
245	A	1285	MET	0	-0.049	-0.019	28.242	-0.182	-0.182	0.000	0.000	0.000	0.000
246	A	1286	GLY	0	-0.014	0.009	29.002	-0.075	-0.075	0.000	0.000	0.000	0.000
247	A	1287	GLU	-1	-0.866	-0.932	23.775	12.294	12.294	0.000	0.000	0.000	0.000
248	A	1288	ILE	0	-0.063	-0.016	21.889	0.644	0.644	0.000	0.000	0.000	0.000
249	A	1289	LYS	1	0.964	0.975	24.337	-12.027	-12.027	0.000	0.000	0.000	0.000
250	A	1290	LYS	1	0.962	0.970	26.102	-9.995	-9.995	0.000	0.000	0.000	0.000
251	A	1291	GLY	0	0.032	0.028	26.566	0.394	0.394	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1041:ASP)