FMO DATABASE

FMODB ID: MVL1Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3266324.124356
FMO2-HF: Nuclear repulsion	3168499.836247
FMO2-HF: Total energy	-97824.288109
FMO2-MP2: Total energy	-98107.783598

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.
-19.532	-15.663	0.329	-1.735	-2.462	0.01

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 : -0.901 / q_NPA : -0.957

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	0.026	0.027	3.926	-8.269	-6.739	-0.002	-0.609	-0.920	0.003
4	A	1044	GLY	0	-0.008	-0.007	2.612	-7.713	-6.568	0.323	-0.664	-0.803	0.005
5	A	1045	THR	0	-0.051	-0.039	3.492	-9.964	-8.770	0.008	-0.462	-0.739	0.002
6	A	1046	ILE	0	0.021	-0.002	5.513	-4.767	-4.767	0.000	0.000	0.000	0.000
7	A	1047	LYS	1	0.949	0.968	6.586	-30.055	-30.055	0.000	0.000	0.000	0.000
8	A	1048	LYS	1	0.914	0.976	5.517	-37.906	-37.906	0.000	0.000	0.000	0.000
9	A	1049	LYS	1	0.852	0.948	9.636	-26.248	-26.248	0.000	0.000	0.000	0.000
10	A	1050	GLN	0	-0.012	0.005	12.490	0.030	0.030	0.000	0.000	0.000	0.000
11	A	1051	HIS	0	0.003	-0.010	15.638	-0.193	-0.193	0.000	0.000	0.000	0.000
12	A	1052	SER	0	0.008	0.028	12.914	0.616	0.616	0.000	0.000	0.000	0.000
13	A	1053	PHE	0	-0.047	-0.035	14.963	-1.398	-1.398	0.000	0.000	0.000	0.000
14	A	1054	PHE	0	-0.006	0.011	14.844	1.411	1.411	0.000	0.000	0.000	0.000
15	A	1055	VAL	0	0.027	0.031	16.620	-1.281	-1.281	0.000	0.000	0.000	0.000
16	A	1056	SER	0	-0.049	-0.050	18.393	0.601	0.601	0.000	0.000	0.000	0.000
17	A	1057	LEU	0	0.006	0.006	18.853	-0.839	-0.839	0.000	0.000	0.000	0.000
18	A	1058	THR	0	-0.041	-0.033	22.150	0.149	0.149	0.000	0.000	0.000	0.000
19	A	1059	LEU	0	-0.017	-0.009	23.497	-0.555	-0.555	0.000	0.000	0.000	0.000
20	A	1060	PRO	0	0.059	0.046	25.808	0.304	0.304	0.000	0.000	0.000	0.000
21	A	1061	ASP	-1	-0.744	-0.866	25.885	12.059	12.059	0.000	0.000	0.000	0.000
22	A	1062	VAL	0	-0.029	-0.019	20.520	-0.064	-0.064	0.000	0.000	0.000	0.000
23	A	1063	ARG	1	0.835	0.908	23.630	-11.586	-11.586	0.000	0.000	0.000	0.000
24	A	1064	GLY	0	0.007	0.008	25.104	-0.490	-0.490	0.000	0.000	0.000	0.000
25	A	1065	ALA	0	-0.028	-0.007	24.288	-0.377	-0.377	0.000	0.000	0.000	0.000
26	A	1066	ASP	-1	-0.768	-0.855	22.682	14.056	14.056	0.000	0.000	0.000	0.000
27	A	1067	GLN	0	0.018	0.009	22.978	0.250	0.250	0.000	0.000	0.000	0.000
28	A	1068	ILE	0	-0.004	-0.002	23.859	0.172	0.172	0.000	0.000	0.000	0.000
29	A	1069	LEU	0	-0.038	-0.018	19.455	0.475	0.475	0.000	0.000	0.000	0.000
30	A	1070	GLU	-1	-0.903	-0.953	19.555	15.048	15.048	0.000	0.000	0.000	0.000
31	A	1071	GLN	0	-0.016	-0.017	20.261	0.182	0.182	0.000	0.000	0.000	0.000
32	A	1072	ALA	0	-0.019	-0.010	21.285	0.068	0.068	0.000	0.000	0.000	0.000
33	A	1073	CYS	0	-0.046	-0.011	15.972	0.607	0.607	0.000	0.000	0.000	0.000
34	A	1074	VAL	0	-0.003	-0.003	16.943	0.836	0.836	0.000	0.000	0.000	0.000
35	A	1075	GLY	0	-0.095	-0.052	18.005	-0.684	-0.684	0.000	0.000	0.000	0.000
36	A	1076	SER	0	-0.037	-0.013	15.847	-0.305	-0.305	0.000	0.000	0.000	0.000
37	A	1077	ASP	-1	-0.853	-0.956	11.387	23.591	23.591	0.000	0.000	0.000	0.000
38	A	1078	ALA	0	0.005	0.000	10.742	2.982	2.982	0.000	0.000	0.000	0.000
39	A	1079	VAL	0	0.021	0.010	12.646	-2.167	-2.167	0.000	0.000	0.000	0.000
40	A	1080	GLU	-1	-0.835	-0.873	14.633	17.441	17.441	0.000	0.000	0.000	0.000
41	A	1081	LEU	0	0.018	0.011	16.888	-0.846	-0.846	0.000	0.000	0.000	0.000
42	A	1082	ARG	1	0.814	0.872	18.808	-13.046	-13.046	0.000	0.000	0.000	0.000
43	A	1083	VAL	0	0.065	0.025	19.727	-0.631	-0.631	0.000	0.000	0.000	0.000
44	A	1084	ASP	-1	-0.744	-0.852	22.459	12.254	12.254	0.000	0.000	0.000	0.000
45	A	1085	LEU	0	-0.093	-0.053	25.122	-0.609	-0.609	0.000	0.000	0.000	0.000
46	A	1086	LEU	0	-0.039	0.004	22.109	-0.173	-0.173	0.000	0.000	0.000	0.000
47	A	1087	GLU	-1	-1.012	-1.017	26.622	9.502	9.502	0.000	0.000	0.000	0.000
48	A	1088	ASP	-1	-0.786	-0.874	28.484	10.933	10.933	0.000	0.000	0.000	0.000
49	A	1089	PRO	0	-0.019	-0.015	30.138	-0.259	-0.259	0.000	0.000	0.000	0.000
50	A	1090	ASP	-1	-0.907	-0.946	32.117	9.276	9.276	0.000	0.000	0.000	0.000
51	A	1091	SER	0	-0.109	-0.068	31.101	-0.089	-0.089	0.000	0.000	0.000	0.000
52	A	1092	SER	0	-0.026	-0.011	33.038	-0.241	-0.241	0.000	0.000	0.000	0.000
53	A	1093	ASN	0	0.008	-0.017	32.613	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	1094	GLY	0	-0.007	-0.001	33.115	0.025	0.025	0.000	0.000	0.000	0.000
55	A	1095	ILE	0	-0.037	-0.006	27.658	0.343	0.343	0.000	0.000	0.000	0.000
56	A	1096	PRO	0	-0.023	0.028	25.661	-0.256	-0.256	0.000	0.000	0.000	0.000
57	A	1097	THR	0	0.001	-0.027	27.099	0.367	0.367	0.000	0.000	0.000	0.000
58	A	1098	VAL	0	0.000	-0.027	22.644	0.428	0.428	0.000	0.000	0.000	0.000
59	A	1099	ASP	-1	-0.895	-0.946	23.190	12.653	12.653	0.000	0.000	0.000	0.000
60	A	1100	PHE	0	0.032	0.025	24.089	0.500	0.500	0.000	0.000	0.000	0.000
61	A	1101	VAL	0	0.023	-0.003	20.080	0.502	0.502	0.000	0.000	0.000	0.000
62	A	1102	ALA	0	-0.023	-0.018	19.319	0.904	0.904	0.000	0.000	0.000	0.000
63	A	1103	ASP	-1	-0.929	-0.962	19.278	14.178	14.178	0.000	0.000	0.000	0.000
64	A	1104	GLN	0	0.017	0.000	20.910	0.627	0.627	0.000	0.000	0.000	0.000
65	A	1105	ILE	0	-0.019	-0.015	14.683	0.644	0.644	0.000	0.000	0.000	0.000
66	A	1106	SER	0	-0.011	-0.002	16.013	1.385	1.385	0.000	0.000	0.000	0.000
67	A	1107	TYR	0	-0.074	-0.071	17.044	0.370	0.370	0.000	0.000	0.000	0.000
68	A	1108	LEU	0	0.011	0.008	15.653	0.243	0.243	0.000	0.000	0.000	0.000
69	A	1109	ARG	1	0.846	0.888	7.937	-31.173	-31.173	0.000	0.000	0.000	0.000
70	A	1110	SER	0	-0.077	-0.023	13.298	0.648	0.648	0.000	0.000	0.000	0.000
71	A	1111	ARG	1	0.871	0.932	15.830	-15.591	-15.591	0.000	0.000	0.000	0.000
72	A	1112	ILE	0	-0.029	0.002	12.773	-0.558	-0.558	0.000	0.000	0.000	0.000
73	A	1113	THR	0	-0.007	-0.012	11.175	0.777	0.777	0.000	0.000	0.000	0.000
74	A	1114	LEU	0	-0.053	-0.011	9.656	3.276	3.276	0.000	0.000	0.000	0.000
75	A	1115	PRO	0	0.015	0.003	7.460	-0.502	-0.502	0.000	0.000	0.000	0.000
76	A	1116	VAL	0	0.030	0.012	9.144	-3.286	-3.286	0.000	0.000	0.000	0.000
77	A	1117	ILE	0	-0.046	-0.021	10.920	1.738	1.738	0.000	0.000	0.000	0.000
78	A	1118	PHE	0	0.009	0.000	13.367	-1.400	-1.400	0.000	0.000	0.000	0.000
79	A	1119	THR	0	-0.022	-0.055	15.698	0.299	0.299	0.000	0.000	0.000	0.000
80	A	1120	ILE	0	-0.001	0.013	18.734	-0.488	-0.488	0.000	0.000	0.000	0.000
81	A	1121	ARG	1	0.721	0.855	20.169	-14.152	-14.152	0.000	0.000	0.000	0.000
82	A	1122	THR	0	-0.003	-0.032	24.373	-0.485	-0.485	0.000	0.000	0.000	0.000
83	A	1123	LYS	1	0.899	0.957	27.603	-9.679	-9.679	0.000	0.000	0.000	0.000
84	A	1124	GLY	0	-0.004	0.006	31.081	-0.112	-0.112	0.000	0.000	0.000	0.000
85	A	1125	GLN	0	-0.004	-0.006	25.765	0.158	0.158	0.000	0.000	0.000	0.000
86	A	1126	GLY	0	-0.027	-0.016	27.590	0.352	0.352	0.000	0.000	0.000	0.000
87	A	1127	GLY	0	-0.068	-0.038	27.374	0.101	0.101	0.000	0.000	0.000	0.000
88	A	1128	ARG	1	0.940	0.966	27.994	-10.928	-10.928	0.000	0.000	0.000	0.000
89	A	1129	PHE	0	0.010	-0.011	26.368	-0.256	-0.256	0.000	0.000	0.000	0.000
90	A	1130	PRO	0	-0.028	-0.019	28.603	-0.094	-0.094	0.000	0.000	0.000	0.000
91	A	1131	ASP	-1	-0.777	-0.897	29.971	10.234	10.234	0.000	0.000	0.000	0.000
92	A	1132	ASP	-1	-0.910	-0.962	30.188	9.439	9.439	0.000	0.000	0.000	0.000
93	A	1133	ALA	0	0.022	0.043	30.113	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	1134	HIS	0	0.001	-0.031	27.791	0.342	0.342	0.000	0.000	0.000	0.000
95	A	1135	ALA	0	0.007	0.009	26.844	0.461	0.461	0.000	0.000	0.000	0.000
96	A	1136	GLU	-1	-0.877	-0.955	26.954	10.660	10.660	0.000	0.000	0.000	0.000
97	A	1137	ALA	0	0.015	0.010	24.146	0.489	0.489	0.000	0.000	0.000	0.000
98	A	1138	MET	0	-0.012	0.002	21.571	0.799	0.799	0.000	0.000	0.000	0.000
99	A	1139	GLN	0	-0.017	0.005	22.142	1.075	1.075	0.000	0.000	0.000	0.000
100	A	1140	LEU	0	0.018	0.014	21.622	0.640	0.640	0.000	0.000	0.000	0.000
101	A	1141	TYR	0	0.030	0.008	18.083	0.649	0.649	0.000	0.000	0.000	0.000
102	A	1142	ARG	1	0.911	0.941	17.316	-12.118	-12.118	0.000	0.000	0.000	0.000
103	A	1143	LEU	0	-0.065	-0.018	17.709	0.734	0.734	0.000	0.000	0.000	0.000
104	A	1144	ALA	0	0.026	0.013	14.979	0.922	0.922	0.000	0.000	0.000	0.000
105	A	1145	VAL	0	0.017	0.006	12.754	1.519	1.519	0.000	0.000	0.000	0.000
106	A	1146	ARG	1	0.910	0.967	13.063	-14.735	-14.735	0.000	0.000	0.000	0.000
107	A	1147	SER	0	-0.078	-0.044	14.082	0.700	0.700	0.000	0.000	0.000	0.000
108	A	1148	GLY	0	0.018	0.015	9.992	0.672	0.672	0.000	0.000	0.000	0.000
109	A	1149	CYS	0	-0.060	-0.007	8.731	2.845	2.845	0.000	0.000	0.000	0.000
110	A	1150	GLU	-1	-0.769	-0.861	5.749	39.287	39.287	0.000	0.000	0.000	0.000
111	A	1151	PHE	0	-0.030	-0.017	7.497	1.658	1.658	0.000	0.000	0.000	0.000
112	A	1152	VAL	0	0.020	0.012	10.185	-1.296	-1.296	0.000	0.000	0.000	0.000
113	A	1153	ASP	-1	-0.819	-0.880	13.547	16.144	16.144	0.000	0.000	0.000	0.000
114	A	1154	LEU	0	0.007	-0.006	16.446	-0.382	-0.382	0.000	0.000	0.000	0.000
115	A	1155	GLU	-1	-0.728	-0.832	18.646	12.440	12.440	0.000	0.000	0.000	0.000
116	A	1156	ILE	0	-0.001	-0.011	21.239	-0.325	-0.325	0.000	0.000	0.000	0.000
117	A	1157	ALA	0	-0.027	-0.013	23.391	-0.373	-0.373	0.000	0.000	0.000	0.000
118	A	1158	PHE	0	0.022	0.023	23.048	-0.408	-0.408	0.000	0.000	0.000	0.000
119	A	1159	PRO	0	0.048	0.018	26.172	0.085	0.085	0.000	0.000	0.000	0.000
120	A	1160	ASP	-1	-0.816	-0.921	25.625	11.464	11.464	0.000	0.000	0.000	0.000
121	A	1161	GLU	-1	-0.923	-0.965	24.660	11.236	11.236	0.000	0.000	0.000	0.000
122	A	1162	MET	0	-0.012	0.010	23.611	0.224	0.224	0.000	0.000	0.000	0.000
123	A	1163	LEU	0	-0.039	-0.005	20.874	0.737	0.737	0.000	0.000	0.000	0.000
124	A	1164	ARG	1	0.971	0.997	19.824	-11.173	-11.173	0.000	0.000	0.000	0.000
125	A	1165	ALA	0	0.016	0.020	20.259	0.509	0.509	0.000	0.000	0.000	0.000
126	A	1166	VAL	0	-0.011	-0.013	16.375	0.592	0.592	0.000	0.000	0.000	0.000
127	A	1167	THR	0	-0.054	-0.064	15.446	1.036	1.036	0.000	0.000	0.000	0.000
128	A	1168	GLU	-1	-0.952	-0.969	15.277	14.994	14.994	0.000	0.000	0.000	0.000
129	A	1169	MET	0	-0.084	-0.027	16.461	0.039	0.039	0.000	0.000	0.000	0.000
130	A	1170	LYS	1	0.894	0.957	10.920	-22.860	-22.860	0.000	0.000	0.000	0.000
131	A	1171	GLY	0	0.003	0.011	10.946	1.835	1.835	0.000	0.000	0.000	0.000
132	A	1172	TYR	0	-0.042	-0.041	5.348	0.533	0.533	0.000	0.000	0.000	0.000
133	A	1173	SER	0	-0.010	0.000	6.035	4.418	4.418	0.000	0.000	0.000	0.000
134	A	1174	LYS	1	0.836	0.924	5.037	-40.400	-40.400	0.000	0.000	0.000	0.000
135	A	1175	ILE	0	0.035	0.011	8.951	-0.877	-0.877	0.000	0.000	0.000	0.000
136	A	1176	ILE	0	-0.026	-0.011	12.393	0.109	0.109	0.000	0.000	0.000	0.000
137	A	1177	ALA	0	0.032	0.031	14.620	-0.889	-0.889	0.000	0.000	0.000	0.000
138	A	1178	SER	0	-0.069	-0.058	17.857	-0.527	-0.527	0.000	0.000	0.000	0.000
139	A	1179	HIS	0	0.021	0.001	20.479	-0.192	-0.192	0.000	0.000	0.000	0.000
140	A	1180	HIS	0	-0.025	-0.019	21.946	0.488	0.488	0.000	0.000	0.000	0.000
141	A	1181	ASP	-1	-0.787	-0.899	26.551	9.491	9.491	0.000	0.000	0.000	0.000
142	A	1182	PRO	0	-0.019	-0.015	29.821	-0.174	-0.174	0.000	0.000	0.000	0.000
143	A	1183	ASN	0	-0.028	-0.015	31.729	-0.235	-0.235	0.000	0.000	0.000	0.000
144	A	1184	GLY	0	-0.060	-0.018	33.600	-0.254	-0.254	0.000	0.000	0.000	0.000
145	A	1185	GLU	-1	-0.950	-0.976	34.407	8.636	8.636	0.000	0.000	0.000	0.000
146	A	1186	LEU	0	-0.078	-0.028	29.779	-0.157	-0.157	0.000	0.000	0.000	0.000
147	A	1187	SER	0	-0.030	-0.029	33.135	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	1188	TRP	0	-0.011	-0.024	25.168	0.081	0.081	0.000	0.000	0.000	0.000
149	A	1189	ALA	0	-0.033	-0.012	30.945	0.073	0.073	0.000	0.000	0.000	0.000
150	A	1190	ASN	0	0.021	0.026	33.436	0.022	0.022	0.000	0.000	0.000	0.000
151	A	1191	MET	0	0.035	0.005	31.471	0.126	0.126	0.000	0.000	0.000	0.000
152	A	1192	SER	0	-0.028	-0.016	31.667	0.195	0.195	0.000	0.000	0.000	0.000
153	A	1193	TRP	0	0.106	0.035	26.050	0.210	0.210	0.000	0.000	0.000	0.000
154	A	1194	MET	0	-0.029	-0.005	26.772	0.475	0.475	0.000	0.000	0.000	0.000
155	A	1195	LYS	1	0.957	0.988	26.891	-9.234	-9.234	0.000	0.000	0.000	0.000
156	A	1196	TYR	0	0.014	0.001	25.693	0.103	0.103	0.000	0.000	0.000	0.000
157	A	1197	TYR	0	0.015	0.008	19.856	0.550	0.550	0.000	0.000	0.000	0.000
158	A	1198	ASN	0	0.020	-0.004	21.936	0.724	0.724	0.000	0.000	0.000	0.000
159	A	1199	ARG	1	0.817	0.915	22.706	-11.465	-11.465	0.000	0.000	0.000	0.000
160	A	1200	ALA	0	0.005	-0.018	19.484	0.431	0.431	0.000	0.000	0.000	0.000
161	A	1201	LEU	0	-0.050	-0.027	17.547	0.808	0.808	0.000	0.000	0.000	0.000
162	A	1202	GLU	-1	-0.997	-0.977	17.927	13.244	13.244	0.000	0.000	0.000	0.000
163	A	1203	TYR	0	-0.008	-0.018	18.078	0.205	0.205	0.000	0.000	0.000	0.000
164	A	1204	GLY	0	-0.026	-0.007	15.067	0.817	0.817	0.000	0.000	0.000	0.000
165	A	1205	ASP	-1	-0.850	-0.919	9.574	26.307	26.307	0.000	0.000	0.000	0.000
166	A	1206	VAL	0	-0.035	-0.027	10.721	0.923	0.923	0.000	0.000	0.000	0.000
167	A	1207	ILE	0	0.013	0.025	13.280	-0.726	-0.726	0.000	0.000	0.000	0.000
168	A	1208	LYS	1	0.919	0.968	17.069	-15.447	-15.447	0.000	0.000	0.000	0.000
169	A	1209	LEU	0	-0.010	0.000	19.283	-0.562	-0.562	0.000	0.000	0.000	0.000
170	A	1210	VAL	0	-0.022	-0.011	22.945	0.083	0.083	0.000	0.000	0.000	0.000
171	A	1211	GLY	0	0.091	0.049	25.417	-0.305	-0.305	0.000	0.000	0.000	0.000
172	A	1212	VAL	0	-0.013	0.008	29.038	0.191	0.191	0.000	0.000	0.000	0.000
173	A	1213	ALA	0	-0.045	-0.006	31.946	-0.095	-0.095	0.000	0.000	0.000	0.000
174	A	1214	ARG	1	0.906	0.937	33.468	-8.566	-8.566	0.000	0.000	0.000	0.000
175	A	1215	ASN	0	-0.013	-0.016	36.133	-0.115	-0.115	0.000	0.000	0.000	0.000
176	A	1216	LEU	0	0.042	0.011	33.839	0.245	0.245	0.000	0.000	0.000	0.000
177	A	1217	ASP	-1	-0.852	-0.923	33.768	8.488	8.488	0.000	0.000	0.000	0.000
178	A	1218	ASP	-1	-0.800	-0.887	32.861	8.954	8.954	0.000	0.000	0.000	0.000
179	A	1219	ASN	0	-0.044	-0.052	29.590	0.551	0.551	0.000	0.000	0.000	0.000
180	A	1220	THR	0	-0.046	-0.020	29.145	0.279	0.279	0.000	0.000	0.000	0.000
181	A	1221	ALA	0	0.020	0.003	30.565	0.107	0.107	0.000	0.000	0.000	0.000
182	A	1222	LEU	0	0.010	0.014	24.234	0.126	0.126	0.000	0.000	0.000	0.000
183	A	1223	ARG	1	0.955	0.987	23.697	-11.393	-11.393	0.000	0.000	0.000	0.000
184	A	1224	LYS	1	0.941	0.975	25.875	-8.865	-8.865	0.000	0.000	0.000	0.000
185	A	1225	PHE	0	0.030	0.007	23.447	0.110	0.110	0.000	0.000	0.000	0.000
186	A	1226	LYS	1	0.853	0.926	18.476	-14.724	-14.724	0.000	0.000	0.000	0.000
187	A	1227	ASN	0	0.009	0.005	21.810	0.648	0.648	0.000	0.000	0.000	0.000
188	A	1228	TRP	0	-0.035	0.001	23.200	0.156	0.156	0.000	0.000	0.000	0.000
189	A	1229	ALA	0	-0.014	-0.023	20.521	0.084	0.084	0.000	0.000	0.000	0.000
190	A	1230	GLU	-1	-0.938	-0.985	17.547	15.167	15.167	0.000	0.000	0.000	0.000
191	A	1231	GLU	-1	-0.991	-0.980	18.517	12.324	12.324	0.000	0.000	0.000	0.000
192	A	1232	ALA	0	-0.049	-0.016	21.001	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	1233	HIS	0	-0.017	-0.028	17.771	0.318	0.318	0.000	0.000	0.000	0.000
194	A	1234	ASP	-1	-0.907	-0.949	12.517	19.140	19.140	0.000	0.000	0.000	0.000
195	A	1235	VAL	0	-0.061	-0.014	12.804	1.420	1.420	0.000	0.000	0.000	0.000
196	A	1236	PRO	0	-0.030	-0.005	10.353	-0.717	-0.717	0.000	0.000	0.000	0.000
197	A	1237	LEU	0	0.047	0.017	13.640	-0.177	-0.177	0.000	0.000	0.000	0.000
198	A	1238	ILE	0	-0.076	-0.027	14.858	-0.206	-0.206	0.000	0.000	0.000	0.000
199	A	1239	ALA	0	0.034	-0.003	18.129	-0.456	-0.456	0.000	0.000	0.000	0.000
200	A	1240	ILE	0	-0.058	-0.029	21.875	-0.133	-0.133	0.000	0.000	0.000	0.000
201	A	1241	ASN	0	0.035	0.015	24.592	-0.082	-0.082	0.000	0.000	0.000	0.000
202	A	1242	MET	0	-0.034	-0.028	27.790	0.072	0.072	0.000	0.000	0.000	0.000
203	A	1243	GLY	0	0.055	0.020	29.592	-0.313	-0.313	0.000	0.000	0.000	0.000
204	A	1244	GLY	0	-0.015	-0.023	32.335	0.179	0.179	0.000	0.000	0.000	0.000
205	A	1245	ASN	0	0.008	0.013	34.344	-0.171	-0.171	0.000	0.000	0.000	0.000
206	A	1246	GLY	0	0.077	0.063	30.338	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	1247	GLN	0	0.012	0.019	28.796	0.442	0.442	0.000	0.000	0.000	0.000
208	A	1248	LEU	0	0.010	0.004	27.978	0.376	0.376	0.000	0.000	0.000	0.000
209	A	1249	SER	0	-0.005	-0.017	26.101	0.386	0.386	0.000	0.000	0.000	0.000
210	A	1250	ARG	1	0.956	0.977	23.757	-11.662	-11.662	0.000	0.000	0.000	0.000
211	A	1251	ILE	0	-0.038	-0.026	23.033	0.534	0.534	0.000	0.000	0.000	0.000
212	A	1252	LEU	0	0.005	-0.009	23.430	0.336	0.336	0.000	0.000	0.000	0.000
213	A	1253	ASN	0	-0.017	-0.004	18.107	-0.095	-0.095	0.000	0.000	0.000	0.000
214	A	1254	GLY	0	0.045	0.032	18.318	0.300	0.300	0.000	0.000	0.000	0.000
215	A	1255	PHE	0	0.050	0.012	10.134	1.180	1.180	0.000	0.000	0.000	0.000
216	A	1256	MET	0	-0.014	-0.010	11.694	-0.057	-0.057	0.000	0.000	0.000	0.000
217	A	1257	THR	0	0.023	0.018	15.129	-0.620	-0.620	0.000	0.000	0.000	0.000
218	A	1258	PRO	0	-0.014	0.011	18.903	0.187	0.187	0.000	0.000	0.000	0.000
219	A	1259	VAL	0	-0.088	-0.041	19.923	-0.845	-0.845	0.000	0.000	0.000	0.000
220	A	1260	SER	0	-0.021	-0.008	22.455	0.305	0.305	0.000	0.000	0.000	0.000
221	A	1261	HIS	0	0.080	0.004	22.810	0.047	0.047	0.000	0.000	0.000	0.000
222	A	1262	PRO	0	-0.044	-0.028	25.301	-0.201	-0.201	0.000	0.000	0.000	0.000
223	A	1263	ALA	0	0.042	0.030	25.117	-0.323	-0.323	0.000	0.000	0.000	0.000
224	A	1264	LEU	0	-0.023	0.009	23.221	-0.043	-0.043	0.000	0.000	0.000	0.000
225	A	1265	PRO	0	0.032	0.029	27.154	-0.331	-0.331	0.000	0.000	0.000	0.000
226	A	1266	PHE	0	-0.035	-0.033	26.701	-0.396	-0.396	0.000	0.000	0.000	0.000
227	A	1267	ARG	1	0.957	0.977	31.038	-8.772	-8.772	0.000	0.000	0.000	0.000
228	A	1268	ALA	0	0.029	0.025	29.698	0.149	0.149	0.000	0.000	0.000	0.000
229	A	1269	ALA	0	-0.006	-0.008	29.935	-0.412	-0.412	0.000	0.000	0.000	0.000
230	A	1270	PRO	0	0.029	0.000	31.503	0.120	0.120	0.000	0.000	0.000	0.000
231	A	1271	GLY	0	0.009	0.000	31.369	0.109	0.109	0.000	0.000	0.000	0.000
232	A	1272	GLN	0	-0.035	-0.016	25.435	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	1273	LEU	0	0.002	0.013	26.318	-0.291	-0.291	0.000	0.000	0.000	0.000
234	A	1274	SER	0	0.055	0.035	24.787	0.529	0.529	0.000	0.000	0.000	0.000
235	A	1275	ALA	0	0.090	0.030	20.705	-0.231	-0.231	0.000	0.000	0.000	0.000
236	A	1276	THR	0	-0.040	-0.027	22.617	0.080	0.080	0.000	0.000	0.000	0.000
237	A	1277	ASP	-1	-0.866	-0.933	25.308	10.704	10.704	0.000	0.000	0.000	0.000
238	A	1278	ILE	0	0.007	0.012	22.642	-0.363	-0.363	0.000	0.000	0.000	0.000
239	A	1279	ARG	1	0.959	0.979	20.779	-14.342	-14.342	0.000	0.000	0.000	0.000
240	A	1280	LYS	1	0.919	0.966	24.560	-10.670	-10.670	0.000	0.000	0.000	0.000
241	A	1281	GLY	0	0.027	0.019	28.091	-0.335	-0.335	0.000	0.000	0.000	0.000
242	A	1282	LEU	0	0.051	0.010	21.861	-0.300	-0.300	0.000	0.000	0.000	0.000
243	A	1283	SER	0	-0.087	-0.034	26.127	-0.234	-0.234	0.000	0.000	0.000	0.000
244	A	1284	LEU	0	-0.034	-0.026	27.990	-0.283	-0.283	0.000	0.000	0.000	0.000
245	A	1285	MET	0	-0.051	-0.023	28.347	-0.184	-0.184	0.000	0.000	0.000	0.000
246	A	1286	GLY	0	-0.013	0.012	29.057	-0.075	-0.075	0.000	0.000	0.000	0.000
247	A	1287	GLU	-1	-0.922	-0.959	23.843	12.017	12.017	0.000	0.000	0.000	0.000
248	A	1288	ILE	0	-0.079	-0.025	21.911	0.672	0.672	0.000	0.000	0.000	0.000
249	A	1289	LYS	1	0.973	0.980	24.296	-11.816	-11.816	0.000	0.000	0.000	0.000
250	A	1290	LYS	1	0.968	0.975	26.138	-9.990	-9.990	0.000	0.000	0.000	0.000
251	A	1291	GLY	0	0.018	0.018	26.582	0.399	0.399	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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