FMO DATABASE

FMODB ID: 2JM3R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3286948.614711
FMO2-HF: Nuclear repulsion	3189123.14905
FMO2-HF: Total energy	-97825.465661
FMO2-MP2: Total energy	-98109.186284

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.
-21.971	-17.935	0.17	-1.782	-2.424	0.019

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 : -0.804 / q_NPA : -0.894

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	0.009	0.014	3.471	-14.855	-12.165	0.144	-1.361	-1.473	0.017
4	A	1044	GLY	0	0.020	0.012	3.153	-6.853	-6.353	0.027	-0.185	-0.342	0.001
5	A	1045	THR	0	-0.022	-0.027	3.840	-9.804	-9.163	0.000	-0.220	-0.421	0.001
6	A	1046	ILE	0	0.021	0.008	5.848	-4.598	-4.598	0.000	0.000	0.000	0.000
7	A	1047	LYS	1	0.801	0.898	7.476	-26.336	-26.336	0.000	0.000	0.000	0.000
8	A	1048	LYS	1	0.853	0.942	5.327	-41.490	-41.490	0.000	0.000	0.000	0.000
9	A	1049	LYS	1	0.788	0.892	10.442	-27.070	-27.070	0.000	0.000	0.000	0.000
10	A	1050	GLN	0	-0.031	-0.010	13.342	-0.133	-0.133	0.000	0.000	0.000	0.000
11	A	1051	HIS	0	-0.001	-0.016	16.577	-0.345	-0.345	0.000	0.000	0.000	0.000
12	A	1052	SER	0	-0.010	0.008	13.605	1.104	1.104	0.000	0.000	0.000	0.000
13	A	1053	PHE	0	-0.027	-0.025	14.858	-1.365	-1.365	0.000	0.000	0.000	0.000
14	A	1054	PHE	0	0.005	0.008	13.882	1.631	1.631	0.000	0.000	0.000	0.000
15	A	1055	VAL	0	0.033	0.037	15.557	-1.427	-1.427	0.000	0.000	0.000	0.000
16	A	1056	SER	0	-0.059	-0.071	16.844	0.833	0.833	0.000	0.000	0.000	0.000
17	A	1057	LEU	0	0.009	0.003	17.384	-0.972	-0.972	0.000	0.000	0.000	0.000
18	A	1058	THR	0	-0.030	-0.027	20.417	0.178	0.178	0.000	0.000	0.000	0.000
19	A	1059	LEU	0	-0.016	-0.001	22.183	-0.568	-0.568	0.000	0.000	0.000	0.000
20	A	1060	PRO	0	0.061	0.042	24.221	0.330	0.330	0.000	0.000	0.000	0.000
21	A	1061	ASP	-1	-0.744	-0.848	24.621	12.550	12.550	0.000	0.000	0.000	0.000
22	A	1062	VAL	0	-0.037	-0.022	19.382	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	1063	ARG	1	0.794	0.861	22.504	-12.076	-12.076	0.000	0.000	0.000	0.000
24	A	1064	GLY	0	0.012	0.017	24.235	-0.584	-0.584	0.000	0.000	0.000	0.000
25	A	1065	ALA	0	-0.041	-0.015	23.063	-0.343	-0.343	0.000	0.000	0.000	0.000
26	A	1066	ASP	-1	-0.738	-0.836	21.652	14.279	14.279	0.000	0.000	0.000	0.000
27	A	1067	GLN	0	0.071	0.029	21.739	0.382	0.382	0.000	0.000	0.000	0.000
28	A	1068	ILE	0	-0.031	-0.012	22.456	0.062	0.062	0.000	0.000	0.000	0.000
29	A	1069	LEU	0	-0.026	-0.011	18.132	0.580	0.580	0.000	0.000	0.000	0.000
30	A	1070	GLU	-1	-0.899	-0.955	18.222	15.191	15.191	0.000	0.000	0.000	0.000
31	A	1071	GLN	0	-0.026	-0.018	19.316	0.230	0.230	0.000	0.000	0.000	0.000
32	A	1072	ALA	0	-0.010	-0.004	19.490	0.123	0.123	0.000	0.000	0.000	0.000
33	A	1073	CYS	0	-0.028	-0.022	14.744	0.708	0.708	0.000	0.000	0.000	0.000
34	A	1074	VAL	0	0.000	0.002	16.240	0.826	0.826	0.000	0.000	0.000	0.000
35	A	1075	GLY	0	-0.051	-0.030	17.456	-0.987	-0.987	0.000	0.000	0.000	0.000
36	A	1076	SER	0	-0.088	-0.037	14.927	-0.570	-0.570	0.000	0.000	0.000	0.000
37	A	1077	ASP	-1	-0.785	-0.895	10.963	24.431	24.431	0.000	0.000	0.000	0.000
38	A	1078	ALA	0	0.004	-0.002	9.748	3.675	3.675	0.000	0.000	0.000	0.000
39	A	1079	VAL	0	0.013	-0.004	11.193	-2.591	-2.591	0.000	0.000	0.000	0.000
40	A	1080	GLU	-1	-0.818	-0.861	13.221	18.258	18.258	0.000	0.000	0.000	0.000
41	A	1081	LEU	0	0.020	0.012	15.506	-0.808	-0.808	0.000	0.000	0.000	0.000
42	A	1082	ARG	1	0.796	0.873	17.489	-13.521	-13.521	0.000	0.000	0.000	0.000
43	A	1083	VAL	0	0.039	0.011	18.602	-0.699	-0.699	0.000	0.000	0.000	0.000
44	A	1084	ASP	-1	-0.756	-0.849	21.361	12.691	12.691	0.000	0.000	0.000	0.000
45	A	1085	LEU	0	-0.039	-0.030	24.034	-0.594	-0.594	0.000	0.000	0.000	0.000
46	A	1086	LEU	0	-0.012	0.014	20.757	-0.304	-0.304	0.000	0.000	0.000	0.000
47	A	1087	GLU	-1	-0.962	-0.991	25.116	10.004	10.004	0.000	0.000	0.000	0.000
48	A	1088	ASP	-1	-0.765	-0.859	27.295	11.066	11.066	0.000	0.000	0.000	0.000
49	A	1089	PRO	0	-0.037	-0.012	28.921	-0.266	-0.266	0.000	0.000	0.000	0.000
50	A	1090	ASP	-1	-0.905	-0.949	31.180	9.512	9.512	0.000	0.000	0.000	0.000
51	A	1091	SER	0	-0.081	-0.053	30.246	-0.203	-0.203	0.000	0.000	0.000	0.000
52	A	1092	SER	0	-0.022	-0.022	32.272	-0.289	-0.289	0.000	0.000	0.000	0.000
53	A	1093	ASN	0	-0.029	-0.027	31.677	-0.115	-0.115	0.000	0.000	0.000	0.000
54	A	1094	GLY	0	0.005	0.014	31.760	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	1095	ILE	0	-0.056	-0.013	26.810	0.378	0.378	0.000	0.000	0.000	0.000
56	A	1096	PRO	0	-0.029	0.012	24.485	-0.295	-0.295	0.000	0.000	0.000	0.000
57	A	1097	THR	0	0.023	-0.025	25.991	0.417	0.417	0.000	0.000	0.000	0.000
58	A	1098	VAL	0	-0.020	-0.027	22.021	0.503	0.503	0.000	0.000	0.000	0.000
59	A	1099	ASP	-1	-0.892	-0.947	22.382	13.001	13.001	0.000	0.000	0.000	0.000
60	A	1100	PHE	0	0.048	0.036	23.437	0.507	0.507	0.000	0.000	0.000	0.000
61	A	1101	VAL	0	0.014	-0.008	19.194	0.546	0.546	0.000	0.000	0.000	0.000
62	A	1102	ALA	0	-0.008	-0.004	18.766	0.998	0.998	0.000	0.000	0.000	0.000
63	A	1103	ASP	-1	-0.856	-0.904	18.882	14.409	14.409	0.000	0.000	0.000	0.000
64	A	1104	GLN	0	-0.005	-0.010	20.164	0.831	0.831	0.000	0.000	0.000	0.000
65	A	1105	ILE	0	-0.008	-0.012	14.005	0.751	0.751	0.000	0.000	0.000	0.000
66	A	1106	SER	0	-0.037	-0.030	15.325	1.494	1.494	0.000	0.000	0.000	0.000
67	A	1107	TYR	0	-0.056	-0.053	16.700	0.332	0.332	0.000	0.000	0.000	0.000
68	A	1108	LEU	0	0.008	0.014	14.324	0.294	0.294	0.000	0.000	0.000	0.000
69	A	1109	ARG	1	0.861	0.888	7.527	-33.451	-33.451	0.000	0.000	0.000	0.000
70	A	1110	SER	0	-0.076	-0.027	12.981	0.603	0.603	0.000	0.000	0.000	0.000
71	A	1111	ARG	1	0.792	0.878	15.745	-16.051	-16.051	0.000	0.000	0.000	0.000
72	A	1112	ILE	0	-0.039	-0.008	11.691	-0.510	-0.510	0.000	0.000	0.000	0.000
73	A	1113	THR	0	0.007	-0.004	10.357	0.628	0.628	0.000	0.000	0.000	0.000
74	A	1114	LEU	0	-0.064	-0.005	8.675	3.856	3.856	0.000	0.000	0.000	0.000
75	A	1115	PRO	0	-0.009	-0.003	5.432	-0.399	-0.399	0.000	0.000	0.000	0.000
76	A	1116	VAL	0	0.033	0.002	7.370	-4.390	-4.390	0.000	0.000	0.000	0.000
77	A	1117	ILE	0	-0.060	-0.030	9.851	1.818	1.818	0.000	0.000	0.000	0.000
78	A	1118	PHE	0	0.044	0.014	12.380	-1.795	-1.795	0.000	0.000	0.000	0.000
79	A	1119	THR	0	-0.019	-0.043	14.769	0.392	0.392	0.000	0.000	0.000	0.000
80	A	1120	ILE	0	-0.005	0.019	18.038	-0.579	-0.579	0.000	0.000	0.000	0.000
81	A	1121	ARG	1	0.750	0.862	20.086	-14.536	-14.536	0.000	0.000	0.000	0.000
82	A	1122	THR	0	-0.021	-0.037	24.075	-0.518	-0.518	0.000	0.000	0.000	0.000
83	A	1123	LYS	1	0.876	0.931	27.510	-10.019	-10.019	0.000	0.000	0.000	0.000
84	A	1124	GLY	0	-0.001	-0.001	30.830	-0.078	-0.078	0.000	0.000	0.000	0.000
85	A	1125	GLN	0	-0.010	0.000	25.023	0.212	0.212	0.000	0.000	0.000	0.000
86	A	1126	GLY	0	-0.014	0.002	27.058	0.333	0.333	0.000	0.000	0.000	0.000
87	A	1127	GLY	0	-0.049	-0.050	26.742	0.389	0.389	0.000	0.000	0.000	0.000
88	A	1128	ARG	1	0.857	0.933	27.385	-11.495	-11.495	0.000	0.000	0.000	0.000
89	A	1129	PHE	0	0.031	0.015	25.294	-0.341	-0.341	0.000	0.000	0.000	0.000
90	A	1130	PRO	0	-0.034	-0.030	28.204	-0.159	-0.159	0.000	0.000	0.000	0.000
91	A	1131	ASP	-1	-0.774	-0.892	29.474	10.660	10.660	0.000	0.000	0.000	0.000
92	A	1132	ASP	-1	-0.886	-0.951	29.949	9.704	9.704	0.000	0.000	0.000	0.000
93	A	1133	ALA	0	0.015	0.040	29.566	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	1134	HIS	0	-0.009	-0.038	27.342	0.437	0.437	0.000	0.000	0.000	0.000
95	A	1135	ALA	0	0.002	0.008	26.490	0.464	0.464	0.000	0.000	0.000	0.000
96	A	1136	GLU	-1	-0.855	-0.945	26.489	11.030	11.030	0.000	0.000	0.000	0.000
97	A	1137	ALA	0	0.018	0.010	23.825	0.560	0.560	0.000	0.000	0.000	0.000
98	A	1138	MET	0	-0.019	0.013	21.520	0.896	0.896	0.000	0.000	0.000	0.000
99	A	1139	GLN	0	-0.027	-0.006	21.773	0.920	0.920	0.000	0.000	0.000	0.000
100	A	1140	LEU	0	0.012	0.019	21.115	0.601	0.601	0.000	0.000	0.000	0.000
101	A	1141	TYR	0	-0.001	-0.025	17.325	0.717	0.717	0.000	0.000	0.000	0.000
102	A	1142	ARG	1	0.924	0.941	16.959	-12.262	-12.262	0.000	0.000	0.000	0.000
103	A	1143	LEU	0	-0.059	-0.023	17.581	0.236	0.236	0.000	0.000	0.000	0.000
104	A	1144	ALA	0	0.004	0.021	14.528	1.012	1.012	0.000	0.000	0.000	0.000
105	A	1145	VAL	0	0.035	0.017	12.206	1.714	1.714	0.000	0.000	0.000	0.000
106	A	1146	ARG	1	0.879	0.958	12.502	-14.837	-14.837	0.000	0.000	0.000	0.000
107	A	1147	SER	0	-0.047	-0.037	13.776	0.226	0.226	0.000	0.000	0.000	0.000
108	A	1148	GLY	0	-0.014	-0.001	9.830	0.832	0.832	0.000	0.000	0.000	0.000
109	A	1149	CYS	0	-0.042	-0.004	8.306	3.173	3.173	0.000	0.000	0.000	0.000
110	A	1150	GLU	-1	-0.760	-0.839	4.376	41.768	41.973	-0.001	-0.016	-0.188	0.000
111	A	1151	PHE	0	-0.014	-0.018	6.646	1.536	1.536	0.000	0.000	0.000	0.000
112	A	1152	VAL	0	0.014	0.008	9.713	-1.689	-1.689	0.000	0.000	0.000	0.000
113	A	1153	ASP	-1	-0.783	-0.834	13.288	16.708	16.708	0.000	0.000	0.000	0.000
114	A	1154	LEU	0	0.018	0.012	16.329	-0.625	-0.625	0.000	0.000	0.000	0.000
115	A	1155	GLU	-1	-0.692	-0.800	18.469	12.756	12.756	0.000	0.000	0.000	0.000
116	A	1156	ILE	0	-0.004	-0.007	21.054	-0.408	-0.408	0.000	0.000	0.000	0.000
117	A	1157	ALA	0	-0.034	-0.012	23.244	-0.451	-0.451	0.000	0.000	0.000	0.000
118	A	1158	PHE	0	0.009	0.012	22.783	-0.434	-0.434	0.000	0.000	0.000	0.000
119	A	1159	PRO	0	0.036	0.019	26.096	0.071	0.071	0.000	0.000	0.000	0.000
120	A	1160	ASP	-1	-0.742	-0.856	25.358	12.039	12.039	0.000	0.000	0.000	0.000
121	A	1161	GLU	-1	-0.863	-0.939	24.311	11.711	11.711	0.000	0.000	0.000	0.000
122	A	1162	MET	0	-0.031	-0.007	23.421	0.281	0.281	0.000	0.000	0.000	0.000
123	A	1163	LEU	0	-0.028	-0.002	20.605	0.801	0.801	0.000	0.000	0.000	0.000
124	A	1164	ARG	1	0.785	0.886	19.440	-11.649	-11.649	0.000	0.000	0.000	0.000
125	A	1165	ALA	0	0.048	0.034	19.652	0.638	0.638	0.000	0.000	0.000	0.000
126	A	1166	VAL	0	-0.029	-0.028	16.152	0.702	0.702	0.000	0.000	0.000	0.000
127	A	1167	THR	0	-0.052	-0.049	15.163	1.166	1.166	0.000	0.000	0.000	0.000
128	A	1168	GLU	-1	-0.968	-0.983	14.971	15.127	15.127	0.000	0.000	0.000	0.000
129	A	1169	MET	0	-0.084	-0.040	16.025	0.191	0.191	0.000	0.000	0.000	0.000
130	A	1170	LYS	1	0.874	0.932	10.834	-23.543	-23.543	0.000	0.000	0.000	0.000
131	A	1171	GLY	0	-0.001	0.001	10.608	1.968	1.968	0.000	0.000	0.000	0.000
132	A	1172	TYR	0	-0.028	-0.025	5.278	0.580	0.580	0.000	0.000	0.000	0.000
133	A	1173	SER	0	-0.021	-0.011	5.952	4.791	4.791	0.000	0.000	0.000	0.000
134	A	1174	LYS	1	0.752	0.871	5.682	-38.620	-38.620	0.000	0.000	0.000	0.000
135	A	1175	ILE	0	0.049	0.012	8.655	-0.856	-0.856	0.000	0.000	0.000	0.000
136	A	1176	ILE	0	-0.026	-0.016	11.905	-0.069	-0.069	0.000	0.000	0.000	0.000
137	A	1177	ALA	0	0.040	0.035	14.301	-1.095	-1.095	0.000	0.000	0.000	0.000
138	A	1178	SER	0	-0.063	-0.062	17.523	-0.492	-0.492	0.000	0.000	0.000	0.000
139	A	1179	HIS	0	0.022	0.001	20.225	-0.297	-0.297	0.000	0.000	0.000	0.000
140	A	1180	HIS	0	-0.013	-0.031	21.698	0.655	0.655	0.000	0.000	0.000	0.000
141	A	1181	ASP	-1	-0.795	-0.895	26.356	9.692	9.692	0.000	0.000	0.000	0.000
142	A	1182	PRO	0	-0.031	-0.027	29.573	-0.061	-0.061	0.000	0.000	0.000	0.000
143	A	1183	ASN	0	-0.051	-0.030	31.643	-0.261	-0.261	0.000	0.000	0.000	0.000
144	A	1184	GLY	0	-0.059	-0.022	33.750	-0.272	-0.272	0.000	0.000	0.000	0.000
145	A	1185	GLU	-1	-0.936	-0.962	34.173	8.968	8.968	0.000	0.000	0.000	0.000
146	A	1186	LEU	0	-0.072	-0.024	29.658	-0.141	-0.141	0.000	0.000	0.000	0.000
147	A	1187	SER	0	-0.024	-0.032	32.787	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	1188	TRP	0	-0.008	-0.019	25.057	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	1189	ALA	0	-0.027	-0.002	30.697	0.024	0.024	0.000	0.000	0.000	0.000
150	A	1190	ASN	0	-0.023	-0.005	33.096	-0.049	-0.049	0.000	0.000	0.000	0.000
151	A	1191	MET	0	0.049	0.009	31.100	0.159	0.159	0.000	0.000	0.000	0.000
152	A	1192	SER	0	-0.008	0.011	31.209	0.269	0.269	0.000	0.000	0.000	0.000
153	A	1193	TRP	0	0.097	0.026	26.058	0.233	0.233	0.000	0.000	0.000	0.000
154	A	1194	MET	0	-0.034	-0.001	26.836	0.501	0.501	0.000	0.000	0.000	0.000
155	A	1195	LYS	1	0.942	0.981	26.496	-9.459	-9.459	0.000	0.000	0.000	0.000
156	A	1196	TYR	0	0.026	0.009	25.657	0.041	0.041	0.000	0.000	0.000	0.000
157	A	1197	TYR	0	0.005	-0.001	19.683	0.602	0.602	0.000	0.000	0.000	0.000
158	A	1198	ASN	0	0.007	-0.011	21.722	0.795	0.795	0.000	0.000	0.000	0.000
159	A	1199	ARG	1	0.784	0.875	22.521	-11.732	-11.732	0.000	0.000	0.000	0.000
160	A	1200	ALA	0	0.003	-0.002	19.371	0.416	0.416	0.000	0.000	0.000	0.000
161	A	1201	LEU	0	-0.024	-0.024	17.123	0.906	0.906	0.000	0.000	0.000	0.000
162	A	1202	GLU	-1	-0.830	-0.863	17.986	13.154	13.154	0.000	0.000	0.000	0.000
163	A	1203	TYR	0	-0.064	-0.062	17.505	0.171	0.171	0.000	0.000	0.000	0.000
164	A	1204	GLY	0	-0.015	-0.007	14.712	1.015	1.015	0.000	0.000	0.000	0.000
165	A	1205	ASP	-1	-0.807	-0.867	9.202	27.892	27.892	0.000	0.000	0.000	0.000
166	A	1206	VAL	0	-0.038	-0.031	10.448	1.081	1.081	0.000	0.000	0.000	0.000
167	A	1207	ILE	0	0.024	0.026	13.040	-0.692	-0.692	0.000	0.000	0.000	0.000
168	A	1208	LYS	1	0.799	0.898	16.881	-17.576	-17.576	0.000	0.000	0.000	0.000
169	A	1209	LEU	0	-0.015	0.007	19.145	-0.613	-0.613	0.000	0.000	0.000	0.000
170	A	1210	VAL	0	-0.009	-0.012	22.756	0.009	0.009	0.000	0.000	0.000	0.000
171	A	1211	GLY	0	0.096	0.050	25.390	-0.330	-0.330	0.000	0.000	0.000	0.000
172	A	1212	VAL	0	-0.007	0.000	29.053	0.148	0.148	0.000	0.000	0.000	0.000
173	A	1213	ALA	0	-0.038	-0.004	32.110	-0.159	-0.159	0.000	0.000	0.000	0.000
174	A	1214	ARG	1	0.870	0.907	33.703	-9.059	-9.059	0.000	0.000	0.000	0.000
175	A	1215	ASN	0	-0.017	-0.014	36.542	-0.088	-0.088	0.000	0.000	0.000	0.000
176	A	1216	LEU	0	0.060	0.021	34.489	0.287	0.287	0.000	0.000	0.000	0.000
177	A	1217	ASP	-1	-0.800	-0.897	33.806	8.932	8.932	0.000	0.000	0.000	0.000
178	A	1218	ASP	-1	-0.779	-0.854	32.660	9.235	9.235	0.000	0.000	0.000	0.000
179	A	1219	ASN	0	-0.036	-0.046	29.673	0.711	0.711	0.000	0.000	0.000	0.000
180	A	1220	THR	0	-0.045	-0.020	29.347	0.367	0.367	0.000	0.000	0.000	0.000
181	A	1221	ALA	0	0.002	-0.002	30.559	0.159	0.159	0.000	0.000	0.000	0.000
182	A	1222	LEU	0	0.015	0.017	24.444	0.129	0.129	0.000	0.000	0.000	0.000
183	A	1223	ARG	1	0.841	0.912	23.932	-11.943	-11.943	0.000	0.000	0.000	0.000
184	A	1224	LYS	1	0.947	0.972	26.042	-9.077	-9.077	0.000	0.000	0.000	0.000
185	A	1225	PHE	0	0.005	-0.003	23.317	0.046	0.046	0.000	0.000	0.000	0.000
186	A	1226	LYS	1	0.778	0.871	18.531	-15.390	-15.390	0.000	0.000	0.000	0.000
187	A	1227	ASN	0	-0.031	-0.022	22.024	0.543	0.543	0.000	0.000	0.000	0.000
188	A	1228	TRP	0	-0.005	0.012	23.867	0.009	0.009	0.000	0.000	0.000	0.000
189	A	1229	ALA	0	0.004	-0.005	20.463	0.128	0.128	0.000	0.000	0.000	0.000
190	A	1230	GLU	-1	-0.820	-0.924	17.165	15.608	15.608	0.000	0.000	0.000	0.000
191	A	1231	GLU	-1	-1.024	-0.990	18.651	12.163	12.163	0.000	0.000	0.000	0.000
192	A	1232	ALA	0	-0.002	-0.003	20.698	0.047	0.047	0.000	0.000	0.000	0.000
193	A	1233	HIS	0	-0.017	-0.016	17.430	0.360	0.360	0.000	0.000	0.000	0.000
194	A	1234	ASP	-1	-0.813	-0.897	11.436	21.260	21.260	0.000	0.000	0.000	0.000
195	A	1235	VAL	0	-0.009	-0.003	12.564	1.543	1.543	0.000	0.000	0.000	0.000
196	A	1236	PRO	0	-0.035	-0.007	10.415	-0.877	-0.877	0.000	0.000	0.000	0.000
197	A	1237	LEU	0	0.022	0.018	13.680	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	1238	ILE	0	-0.043	-0.007	14.676	-0.281	-0.281	0.000	0.000	0.000	0.000
199	A	1239	ALA	0	0.015	-0.010	18.083	-0.528	-0.528	0.000	0.000	0.000	0.000
200	A	1240	ILE	0	-0.040	-0.023	21.867	-0.160	-0.160	0.000	0.000	0.000	0.000
201	A	1241	ASN	0	-0.006	-0.002	24.691	-0.219	-0.219	0.000	0.000	0.000	0.000
202	A	1242	MET	0	-0.032	-0.019	27.354	0.315	0.315	0.000	0.000	0.000	0.000
203	A	1243	GLY	0	0.077	0.036	29.548	-0.336	-0.336	0.000	0.000	0.000	0.000
204	A	1244	GLY	0	-0.011	-0.021	32.235	0.212	0.212	0.000	0.000	0.000	0.000
205	A	1245	ASN	0	-0.017	0.005	34.113	-0.274	-0.274	0.000	0.000	0.000	0.000
206	A	1246	GLY	0	0.048	0.033	30.225	0.025	0.025	0.000	0.000	0.000	0.000
207	A	1247	GLN	0	0.003	0.002	28.888	0.540	0.540	0.000	0.000	0.000	0.000
208	A	1248	LEU	0	0.015	0.001	28.200	0.401	0.401	0.000	0.000	0.000	0.000
209	A	1249	SER	0	0.015	0.004	25.949	0.405	0.405	0.000	0.000	0.000	0.000
210	A	1250	ARG	1	0.886	0.940	23.558	-12.435	-12.435	0.000	0.000	0.000	0.000
211	A	1251	ILE	0	-0.033	-0.027	23.250	0.579	0.579	0.000	0.000	0.000	0.000
212	A	1252	LEU	0	0.003	-0.005	23.511	0.454	0.454	0.000	0.000	0.000	0.000
213	A	1253	ASN	0	0.032	0.010	18.415	-0.165	-0.165	0.000	0.000	0.000	0.000
214	A	1254	GLY	0	0.047	0.051	18.867	0.400	0.400	0.000	0.000	0.000	0.000
215	A	1255	PHE	0	0.047	-0.001	10.259	1.158	1.158	0.000	0.000	0.000	0.000
216	A	1256	MET	0	-0.009	0.001	10.805	-0.108	-0.108	0.000	0.000	0.000	0.000
217	A	1257	THR	0	0.027	0.018	15.280	-0.600	-0.600	0.000	0.000	0.000	0.000
218	A	1258	PRO	0	0.020	0.024	18.245	0.328	0.328	0.000	0.000	0.000	0.000
219	A	1259	VAL	0	-0.082	-0.034	18.734	-1.108	-1.108	0.000	0.000	0.000	0.000
220	A	1260	SER	0	-0.015	-0.011	21.381	0.231	0.231	0.000	0.000	0.000	0.000
221	A	1261	HIS	0	0.045	-0.005	20.677	-0.233	-0.233	0.000	0.000	0.000	0.000
222	A	1262	PRO	0	-0.037	-0.028	23.875	-0.196	-0.196	0.000	0.000	0.000	0.000
223	A	1263	ALA	0	0.035	0.035	23.718	-0.401	-0.401	0.000	0.000	0.000	0.000
224	A	1264	LEU	0	-0.013	0.009	21.807	0.021	0.021	0.000	0.000	0.000	0.000
225	A	1265	PRO	0	0.023	0.022	25.721	-0.401	-0.401	0.000	0.000	0.000	0.000
226	A	1266	PHE	0	-0.023	-0.023	25.039	-0.403	-0.403	0.000	0.000	0.000	0.000
227	A	1267	ARG	1	0.937	0.970	29.446	-9.112	-9.112	0.000	0.000	0.000	0.000
228	A	1268	ALA	0	0.029	0.018	28.060	0.126	0.126	0.000	0.000	0.000	0.000
229	A	1269	ALA	0	0.021	0.011	28.527	-0.466	-0.466	0.000	0.000	0.000	0.000
230	A	1270	PRO	0	-0.007	-0.017	30.172	0.141	0.141	0.000	0.000	0.000	0.000
231	A	1271	GLY	0	0.054	0.023	30.714	0.027	0.027	0.000	0.000	0.000	0.000
232	A	1272	GLN	0	-0.042	-0.016	24.063	0.035	0.035	0.000	0.000	0.000	0.000
233	A	1273	LEU	0	-0.032	-0.010	25.718	-0.455	-0.455	0.000	0.000	0.000	0.000
234	A	1274	SER	0	0.055	0.006	23.504	0.636	0.636	0.000	0.000	0.000	0.000
235	A	1275	ALA	0	0.100	0.044	19.666	-0.315	-0.315	0.000	0.000	0.000	0.000
236	A	1276	THR	0	-0.043	-0.032	21.685	0.010	0.010	0.000	0.000	0.000	0.000
237	A	1277	ASP	-1	-0.817	-0.873	24.539	11.239	11.239	0.000	0.000	0.000	0.000
238	A	1278	ILE	0	0.026	0.025	22.303	-0.441	-0.441	0.000	0.000	0.000	0.000
239	A	1279	ARG	1	0.951	0.981	20.714	-14.797	-14.797	0.000	0.000	0.000	0.000
240	A	1280	LYS	1	0.836	0.918	24.960	-11.262	-11.262	0.000	0.000	0.000	0.000
241	A	1281	GLY	0	0.025	0.015	28.452	-0.309	-0.309	0.000	0.000	0.000	0.000
242	A	1282	LEU	0	0.050	0.010	22.501	-0.352	-0.352	0.000	0.000	0.000	0.000
243	A	1283	SER	0	-0.087	-0.034	26.756	-0.291	-0.291	0.000	0.000	0.000	0.000
244	A	1284	LEU	0	-0.053	-0.034	28.555	-0.328	-0.328	0.000	0.000	0.000	0.000
245	A	1285	MET	0	-0.028	-0.006	28.806	-0.193	-0.193	0.000	0.000	0.000	0.000
246	A	1286	GLY	0	-0.016	0.007	29.389	-0.069	-0.069	0.000	0.000	0.000	0.000
247	A	1287	GLU	-1	-0.838	-0.905	24.215	12.690	12.690	0.000	0.000	0.000	0.000
248	A	1288	ILE	0	-0.048	-0.011	22.305	0.694	0.694	0.000	0.000	0.000	0.000
249	A	1289	LYS	1	0.993	0.989	25.188	-12.253	-12.253	0.000	0.000	0.000	0.000
250	A	1290	LYS	1	0.978	0.973	26.373	-10.096	-10.096	0.000	0.000	0.000	0.000
251	A	1291	GLY	0	0.008	0.027	27.572	-0.029	-0.029	0.000	0.000	0.000	0.000

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