FMO DATABASE

FMODB ID: 37N5L

Calculation Name: 2FO1-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FO1

Chain ID: E

ChEMBL ID:

UniProt ID: Q09260

Base Structure: X-ray

Registration Date: 2023-09-26

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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3901491.481947
FMO2-HF: Nuclear repulsion	3782899.588608
FMO2-HF: Total energy	-118591.893339
FMO2-MP2: Total energy	-118929.269573

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(E:933:ARG)

Summations of interaction energy for fragment #1(E:933:ARG)

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.
-184.794	-179.542	37.318	-18.503	-24.063	-0.185

Interaction energy analysis for fragmet #1(E:933:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.906

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	E	935	ARG	1	0.812	0.918	3.867	38.866	40.763	-0.018	-0.901	-0.978	0.004
4	E	936	LYS	1	0.914	0.942	6.276	22.267	22.267	0.000	0.000	0.000	0.000
5	E	937	ARG	1	0.892	0.962	2.790	24.851	26.371	0.142	-0.702	-0.960	0.005
6	E	938	ARG	1	0.936	0.958	4.495	22.493	22.640	-0.001	-0.015	-0.130	0.000
7	E	939	MET	0	0.011	0.011	6.047	3.410	3.410	0.000	0.000	0.000	0.000
8	E	940	ILE	0	0.002	-0.008	8.143	0.081	0.081	0.000	0.000	0.000	0.000
9	E	941	ASN	0	-0.031	-0.007	11.893	-0.580	-0.580	0.000	0.000	0.000	0.000
10	E	942	ALA	0	0.004	-0.001	14.678	0.087	0.087	0.000	0.000	0.000	0.000
11	E	943	SER	0	0.017	0.009	18.409	0.064	0.064	0.000	0.000	0.000	0.000
12	E	944	VAL	0	-0.008	-0.005	21.571	-0.282	-0.282	0.000	0.000	0.000	0.000
13	E	945	TRP	0	0.013	0.001	23.831	0.263	0.263	0.000	0.000	0.000	0.000
14	E	946	MET	0	-0.002	-0.003	26.085	-0.245	-0.245	0.000	0.000	0.000	0.000
15	E	947	PRO	0	-0.018	0.008	29.250	0.188	0.188	0.000	0.000	0.000	0.000
16	E	948	PRO	0	0.008	0.004	32.304	-0.044	-0.044	0.000	0.000	0.000	0.000
17	E	949	MET	0	-0.047	-0.045	35.336	-0.117	-0.117	0.000	0.000	0.000	0.000
18	E	950	GLU	-1	-0.877	-0.911	37.515	-6.883	-6.883	0.000	0.000	0.000	0.000
19	E	951	ASN	0	-0.098	-0.059	40.868	-0.241	-0.241	0.000	0.000	0.000	0.000
20	E	952	GLU	-1	-0.956	-0.972	43.148	-6.790	-6.790	0.000	0.000	0.000	0.000
21	E	1021	GLU	-1	-0.948	-0.983	27.870	-9.952	-9.952	0.000	0.000	0.000	0.000
22	E	1022	SER	0	-0.013	-0.029	24.524	-0.201	-0.201	0.000	0.000	0.000	0.000
23	E	1023	PRO	0	-0.071	-0.034	24.648	-0.375	-0.375	0.000	0.000	0.000	0.000
24	E	1024	ILE	0	0.029	0.037	22.033	0.471	0.471	0.000	0.000	0.000	0.000
25	E	1025	LYS	1	0.790	0.883	25.012	10.074	10.074	0.000	0.000	0.000	0.000
26	E	1026	LEU	0	0.094	0.046	24.088	-0.038	-0.038	0.000	0.000	0.000	0.000
27	E	1027	HIS	0	-0.003	-0.013	18.750	0.468	0.468	0.000	0.000	0.000	0.000
28	E	1028	THR	0	-0.018	-0.017	22.926	-0.189	-0.189	0.000	0.000	0.000	0.000
29	E	1029	GLU	-1	-0.772	-0.857	25.197	-10.378	-10.378	0.000	0.000	0.000	0.000
30	E	1030	ALA	0	0.008	0.008	22.576	0.058	0.058	0.000	0.000	0.000	0.000
31	E	1031	ALA	0	-0.042	-0.029	21.524	-0.160	-0.160	0.000	0.000	0.000	0.000
32	E	1032	GLY	0	-0.013	0.014	22.991	0.097	0.097	0.000	0.000	0.000	0.000
33	E	1033	SER	0	-0.061	-0.059	26.660	0.269	0.269	0.000	0.000	0.000	0.000
34	E	1034	TYR	0	0.052	0.006	27.732	-0.220	-0.220	0.000	0.000	0.000	0.000
35	E	1035	ALA	0	-0.029	0.004	30.033	0.207	0.207	0.000	0.000	0.000	0.000
36	E	1036	ILE	0	0.004	0.006	28.411	-0.178	-0.178	0.000	0.000	0.000	0.000
37	E	1037	THR	0	-0.059	-0.044	29.638	0.527	0.527	0.000	0.000	0.000	0.000
38	E	1038	GLU	-1	-0.863	-0.927	28.660	-10.708	-10.708	0.000	0.000	0.000	0.000
39	E	1039	PRO	0	-0.004	0.010	29.211	0.012	0.012	0.000	0.000	0.000	0.000
40	E	1040	ILE	0	0.040	0.045	24.627	-0.544	-0.544	0.000	0.000	0.000	0.000
41	E	1041	THR	0	-0.025	-0.040	25.229	0.241	0.241	0.000	0.000	0.000	0.000
42	E	1042	ARG	1	0.930	0.923	20.932	13.116	13.116	0.000	0.000	0.000	0.000
43	E	1043	GLU	-1	-0.809	-0.880	21.152	-13.931	-13.931	0.000	0.000	0.000	0.000
44	E	1044	SER	0	-0.040	-0.035	22.081	-0.489	-0.489	0.000	0.000	0.000	0.000
45	E	1045	VAL	0	-0.003	0.004	19.458	-0.284	-0.284	0.000	0.000	0.000	0.000
46	E	1046	ASN	0	-0.033	-0.005	15.365	-1.115	-1.115	0.000	0.000	0.000	0.000
47	E	1047	ILE	0	-0.030	0.002	16.654	-0.925	-0.925	0.000	0.000	0.000	0.000
48	E	1048	ILE	0	-0.027	0.002	18.513	-0.173	-0.173	0.000	0.000	0.000	0.000
49	E	1049	ASP	-1	-0.774	-0.904	14.289	-22.896	-22.896	0.000	0.000	0.000	0.000
50	E	1050	PRO	0	-0.068	-0.014	16.317	0.863	0.863	0.000	0.000	0.000	0.000
51	E	1051	ARG	1	0.928	0.932	16.520	14.208	14.208	0.000	0.000	0.000	0.000
52	E	1052	HIS	0	-0.012	-0.006	14.288	0.958	0.958	0.000	0.000	0.000	0.000
53	E	1053	ASN	0	-0.028	-0.008	10.982	-1.459	-1.459	0.000	0.000	0.000	0.000
54	E	1054	ARG	1	0.816	0.922	12.025	20.865	20.865	0.000	0.000	0.000	0.000
55	E	1055	THR	0	0.133	0.048	13.859	1.677	1.677	0.000	0.000	0.000	0.000
56	E	1056	VAL	0	0.029	0.005	16.316	-0.192	-0.192	0.000	0.000	0.000	0.000
57	E	1057	LEU	0	0.066	0.023	15.648	0.171	0.171	0.000	0.000	0.000	0.000
58	E	1058	HIS	0	-0.043	-0.024	9.912	2.259	2.259	0.000	0.000	0.000	0.000
59	E	1059	TRP	0	-0.037	-0.037	15.041	0.195	0.195	0.000	0.000	0.000	0.000
60	E	1060	ILE	0	0.027	0.032	18.475	0.427	0.427	0.000	0.000	0.000	0.000
61	E	1061	ALA	0	-0.051	-0.033	15.518	0.415	0.415	0.000	0.000	0.000	0.000
62	E	1062	SER	0	-0.036	-0.011	17.052	-0.040	-0.040	0.000	0.000	0.000	0.000
63	E	1063	ASN	0	0.009	-0.014	18.277	0.700	0.700	0.000	0.000	0.000	0.000
64	E	1064	SER	0	-0.054	-0.022	20.617	0.616	0.616	0.000	0.000	0.000	0.000
65	E	1065	SER	0	0.021	0.031	22.313	0.132	0.132	0.000	0.000	0.000	0.000
66	E	1066	ALA	0	-0.023	-0.008	24.535	0.333	0.333	0.000	0.000	0.000	0.000
67	E	1067	GLU	-1	-0.897	-0.939	27.374	-9.472	-9.472	0.000	0.000	0.000	0.000
68	E	1068	LYS	1	0.765	0.865	28.751	11.055	11.055	0.000	0.000	0.000	0.000
69	E	1069	SER	0	0.062	0.042	27.289	0.308	0.308	0.000	0.000	0.000	0.000
70	E	1070	GLU	-1	-0.808	-0.905	28.632	-11.136	-11.136	0.000	0.000	0.000	0.000
71	E	1071	ASP	-1	-0.807	-0.871	27.416	-11.800	-11.800	0.000	0.000	0.000	0.000
72	E	1072	LEU	0	0.012	0.029	27.436	-0.202	-0.202	0.000	0.000	0.000	0.000
73	E	1073	ILE	0	0.087	0.053	22.078	-0.185	-0.185	0.000	0.000	0.000	0.000
74	E	1074	VAL	0	-0.054	-0.033	23.204	-0.646	-0.646	0.000	0.000	0.000	0.000
75	E	1075	HIS	0	-0.110	-0.064	24.104	-0.338	-0.338	0.000	0.000	0.000	0.000
76	E	1076	GLU	-1	-0.794	-0.917	24.544	-12.664	-12.664	0.000	0.000	0.000	0.000
77	E	1077	ALA	0	0.009	0.015	20.105	-0.471	-0.471	0.000	0.000	0.000	0.000
78	E	1078	LYS	1	0.880	0.928	21.592	11.628	11.628	0.000	0.000	0.000	0.000
79	E	1079	GLU	-1	-0.873	-0.912	23.208	-11.221	-11.221	0.000	0.000	0.000	0.000
80	E	1080	CYS	0	-0.027	-0.021	20.996	-0.307	-0.307	0.000	0.000	0.000	0.000
81	E	1081	ILE	0	-0.022	-0.024	18.385	-0.405	-0.405	0.000	0.000	0.000	0.000
82	E	1082	ALA	0	-0.060	-0.025	20.434	-0.078	-0.078	0.000	0.000	0.000	0.000
83	E	1083	ALA	0	-0.034	-0.004	23.711	0.330	0.330	0.000	0.000	0.000	0.000
84	E	1084	GLY	0	-0.026	-0.005	20.590	0.166	0.166	0.000	0.000	0.000	0.000
85	E	1085	ALA	0	0.008	-0.013	17.158	-0.051	-0.051	0.000	0.000	0.000	0.000
86	E	1086	ASP	-1	-0.831	-0.914	10.602	-27.642	-27.642	0.000	0.000	0.000	0.000
87	E	1087	VAL	0	-0.057	-0.033	13.119	-1.152	-1.152	0.000	0.000	0.000	0.000
88	E	1088	ASN	0	-0.066	-0.041	8.247	-1.703	-1.703	0.000	0.000	0.000	0.000
89	E	1089	ALA	0	0.059	0.051	8.030	-4.680	-4.680	0.000	0.000	0.000	0.000
90	E	1090	MET	0	-0.055	-0.039	2.477	-6.131	-4.760	1.922	-0.653	-2.639	0.002
91	E	1091	ASP	-1	-0.719	-0.828	7.485	-29.219	-29.219	0.000	0.000	0.000	0.000
92	E	1092	CYS	0	-0.035	-0.021	7.697	-3.342	-3.342	0.000	0.000	0.000	0.000
93	E	1093	ASP	-1	-0.855	-0.923	7.615	-28.734	-28.734	0.000	0.000	0.000	0.000
94	E	1094	GLU	-1	-0.831	-0.924	1.810	-122.064	-126.622	20.233	-8.096	-7.579	-0.100
95	E	1095	ASN	0	-0.053	-0.033	4.280	-6.395	-6.282	-0.001	-0.021	-0.090	0.000
96	E	1096	THR	0	0.082	0.061	6.517	3.902	3.902	0.000	0.000	0.000	0.000
97	E	1097	PRO	0	0.035	0.010	8.281	1.476	1.476	0.000	0.000	0.000	0.000
98	E	1098	LEU	0	0.020	0.008	10.324	1.924	1.924	0.000	0.000	0.000	0.000
99	E	1099	MET	0	-0.030	-0.003	6.508	3.321	3.321	0.000	0.000	0.000	0.000
100	E	1100	LEU	0	-0.015	0.003	10.705	1.488	1.488	0.000	0.000	0.000	0.000
101	E	1101	ALA	0	0.042	0.028	13.331	1.586	1.586	0.000	0.000	0.000	0.000
102	E	1102	VAL	0	-0.025	-0.028	13.064	1.441	1.441	0.000	0.000	0.000	0.000
103	E	1103	LEU	0	-0.037	-0.019	12.113	1.078	1.078	0.000	0.000	0.000	0.000
104	E	1104	ALA	0	-0.004	0.002	15.626	1.189	1.189	0.000	0.000	0.000	0.000
105	E	1105	ARG	1	0.832	0.906	18.183	16.368	16.368	0.000	0.000	0.000	0.000
106	E	1106	ARG	1	0.850	0.926	19.311	13.548	13.548	0.000	0.000	0.000	0.000
107	E	1107	ARG	1	0.854	0.873	19.659	13.117	13.117	0.000	0.000	0.000	0.000
108	E	1108	ARG	1	0.833	0.883	20.487	11.232	11.232	0.000	0.000	0.000	0.000
109	E	1109	LEU	0	0.049	0.033	18.196	0.097	0.097	0.000	0.000	0.000	0.000
110	E	1110	VAL	0	0.030	0.002	15.169	-0.434	-0.434	0.000	0.000	0.000	0.000
111	E	1111	ALA	0	-0.032	-0.012	17.082	-0.539	-0.539	0.000	0.000	0.000	0.000
112	E	1112	TYR	0	-0.006	-0.006	19.566	0.256	0.256	0.000	0.000	0.000	0.000
113	E	1113	LEU	0	0.036	0.022	14.687	-0.066	-0.066	0.000	0.000	0.000	0.000
114	E	1114	MET	0	-0.001	-0.002	13.964	-0.871	-0.871	0.000	0.000	0.000	0.000
115	E	1115	LYS	1	0.898	0.958	15.938	12.753	12.753	0.000	0.000	0.000	0.000
116	E	1116	ALA	0	-0.014	-0.003	17.696	0.539	0.539	0.000	0.000	0.000	0.000
117	E	1117	GLY	0	0.025	0.024	15.345	-0.054	-0.054	0.000	0.000	0.000	0.000
118	E	1118	ALA	0	-0.038	-0.011	12.028	-1.639	-1.639	0.000	0.000	0.000	0.000
119	E	1119	ASP	-1	-0.760	-0.893	8.448	-31.621	-31.621	0.000	0.000	0.000	0.000
120	E	1120	PRO	0	0.002	-0.022	8.163	-3.250	-3.250	0.000	0.000	0.000	0.000
121	E	1121	THR	0	-0.109	-0.068	5.985	-0.149	-0.149	0.000	0.000	0.000	0.000
122	E	1122	ILE	0	-0.060	-0.024	3.189	-6.112	-5.450	0.091	-0.185	-0.568	0.001
123	E	1123	TYR	0	0.030	0.021	2.682	-7.630	-2.517	3.691	-2.488	-6.316	-0.019
124	E	1124	ASN	0	0.020	0.015	1.794	-40.254	-41.576	11.257	-5.381	-4.554	-0.078
125	E	1125	LYS	1	0.899	0.924	3.809	30.867	31.176	0.002	-0.061	-0.249	0.000
126	E	1126	SER	0	-0.076	-0.031	5.421	5.824	5.824	0.000	0.000	0.000	0.000
127	E	1127	GLU	-1	-0.826	-0.906	5.208	-29.918	-29.918	0.000	0.000	0.000	0.000
128	E	1128	ARG	1	0.825	0.902	6.203	25.033	25.033	0.000	0.000	0.000	0.000
129	E	1129	SER	0	0.055	0.020	6.588	-4.562	-4.562	0.000	0.000	0.000	0.000
130	E	1130	ALA	0	0.027	-0.002	7.892	2.378	2.378	0.000	0.000	0.000	0.000
131	E	1131	LEU	0	0.009	0.005	10.244	2.142	2.142	0.000	0.000	0.000	0.000
132	E	1132	HIS	0	0.034	0.027	10.208	-0.201	-0.201	0.000	0.000	0.000	0.000
133	E	1133	GLN	0	0.066	0.033	10.384	2.510	2.510	0.000	0.000	0.000	0.000
134	E	1134	ALA	0	-0.029	-0.013	13.129	1.471	1.471	0.000	0.000	0.000	0.000
135	E	1135	ALA	0	0.053	0.013	15.747	1.283	1.283	0.000	0.000	0.000	0.000
136	E	1136	ALA	0	-0.018	-0.001	14.993	1.011	1.011	0.000	0.000	0.000	0.000
137	E	1137	ASN	0	-0.025	-0.004	16.075	1.541	1.541	0.000	0.000	0.000	0.000
138	E	1138	ARG	1	0.937	0.962	19.018	14.623	14.623	0.000	0.000	0.000	0.000
139	E	1139	ASP	-1	-0.767	-0.855	19.582	-13.492	-13.492	0.000	0.000	0.000	0.000
140	E	1140	PHE	0	0.024	-0.009	20.209	-0.553	-0.553	0.000	0.000	0.000	0.000
141	E	1141	GLY	0	0.021	0.008	21.901	-0.108	-0.108	0.000	0.000	0.000	0.000
142	E	1142	MET	0	-0.049	0.010	16.601	-0.168	-0.168	0.000	0.000	0.000	0.000
143	E	1143	MET	0	0.000	0.020	17.230	-0.717	-0.717	0.000	0.000	0.000	0.000
144	E	1144	VAL	0	0.001	0.000	18.317	-0.186	-0.186	0.000	0.000	0.000	0.000
145	E	1145	TYR	0	-0.019	0.005	18.650	0.535	0.535	0.000	0.000	0.000	0.000
146	E	1146	MET	0	0.035	0.002	12.717	-0.464	-0.464	0.000	0.000	0.000	0.000
147	E	1147	LEU	0	0.020	0.012	16.653	-0.616	-0.616	0.000	0.000	0.000	0.000
148	E	1148	ASN	0	-0.062	-0.037	18.463	1.197	1.197	0.000	0.000	0.000	0.000
149	E	1149	SER	0	-0.024	0.001	15.129	-0.170	-0.170	0.000	0.000	0.000	0.000
150	E	1150	THR	0	0.018	-0.020	16.452	-0.463	-0.463	0.000	0.000	0.000	0.000
151	E	1151	LYS	1	0.852	0.923	7.407	33.434	33.434	0.000	0.000	0.000	0.000
152	E	1152	LEU	0	0.020	0.022	10.931	-0.804	-0.804	0.000	0.000	0.000	0.000
153	E	1153	LYS	1	0.900	0.932	13.154	14.838	14.838	0.000	0.000	0.000	0.000
154	E	1154	GLY	0	-0.001	0.022	14.287	0.906	0.906	0.000	0.000	0.000	0.000
155	E	1155	ASP	-1	-0.880	-0.938	8.721	-32.286	-32.286	0.000	0.000	0.000	0.000
156	E	1156	ILE	0	-0.032	-0.009	11.849	-0.394	-0.394	0.000	0.000	0.000	0.000
157	E	1157	GLU	-1	-0.796	-0.892	15.036	-15.320	-15.320	0.000	0.000	0.000	0.000
158	E	1158	GLU	-1	-0.816	-0.894	9.216	-29.647	-29.647	0.000	0.000	0.000	0.000
159	E	1159	LEU	0	-0.044	-0.028	11.840	0.973	0.973	0.000	0.000	0.000	0.000
160	E	1160	ASP	-1	-0.769	-0.853	9.646	-25.395	-25.395	0.000	0.000	0.000	0.000
161	E	1161	ARG	1	0.956	0.980	9.315	26.520	26.520	0.000	0.000	0.000	0.000
162	E	1162	ASN	0	-0.086	-0.049	10.974	1.759	1.759	0.000	0.000	0.000	0.000
163	E	1163	GLY	0	0.039	0.024	13.655	1.369	1.369	0.000	0.000	0.000	0.000
164	E	1164	MET	0	-0.044	-0.025	14.589	1.371	1.371	0.000	0.000	0.000	0.000
165	E	1165	THR	0	0.021	-0.011	14.171	-1.301	-1.301	0.000	0.000	0.000	0.000
166	E	1166	ALA	0	0.018	0.001	15.421	0.442	0.442	0.000	0.000	0.000	0.000
167	E	1167	LEU	0	0.021	0.000	16.497	0.527	0.527	0.000	0.000	0.000	0.000
168	E	1168	MET	0	-0.046	0.025	18.306	0.374	0.374	0.000	0.000	0.000	0.000
169	E	1169	ILE	0	0.025	0.028	14.121	0.403	0.403	0.000	0.000	0.000	0.000
170	E	1170	VAL	0	-0.046	-0.027	18.796	0.656	0.656	0.000	0.000	0.000	0.000
171	E	1171	ALA	0	-0.051	-0.036	21.536	0.659	0.659	0.000	0.000	0.000	0.000
172	E	1172	HIS	0	0.013	0.021	21.317	0.656	0.656	0.000	0.000	0.000	0.000
173	E	1173	ASN	0	-0.041	-0.018	21.316	-0.332	-0.332	0.000	0.000	0.000	0.000
174	E	1174	GLU	-1	-0.804	-0.905	24.153	-10.208	-10.208	0.000	0.000	0.000	0.000
175	E	1175	GLY	0	0.011	-0.002	27.163	-0.169	-0.169	0.000	0.000	0.000	0.000
176	E	1176	ARG	1	0.852	0.905	28.794	10.351	10.351	0.000	0.000	0.000	0.000
177	E	1177	ASP	-1	-0.818	-0.897	25.944	-11.168	-11.168	0.000	0.000	0.000	0.000
178	E	1178	GLN	0	0.018	0.011	23.833	-0.230	-0.230	0.000	0.000	0.000	0.000
179	E	1179	VAL	0	0.006	0.001	25.869	-0.215	-0.215	0.000	0.000	0.000	0.000
180	E	1180	ALA	0	-0.043	-0.018	27.852	0.235	0.235	0.000	0.000	0.000	0.000
181	E	1181	SER	0	0.028	-0.007	21.610	-0.298	-0.298	0.000	0.000	0.000	0.000
182	E	1182	ALA	0	-0.006	-0.001	22.979	-0.464	-0.464	0.000	0.000	0.000	0.000
183	E	1183	LYS	1	0.954	0.986	24.498	9.761	9.761	0.000	0.000	0.000	0.000
184	E	1184	LEU	0	-0.029	0.003	21.187	-0.040	-0.040	0.000	0.000	0.000	0.000
185	E	1185	LEU	0	0.019	-0.005	18.173	-0.346	-0.346	0.000	0.000	0.000	0.000
186	E	1186	VAL	0	0.001	0.012	21.633	-0.337	-0.337	0.000	0.000	0.000	0.000
187	E	1187	GLU	-1	-0.947	-0.976	24.223	-11.935	-11.935	0.000	0.000	0.000	0.000
188	E	1188	LYS	1	0.821	0.925	20.649	13.449	13.449	0.000	0.000	0.000	0.000
189	E	1189	GLY	0	-0.027	-0.015	21.349	-0.525	-0.525	0.000	0.000	0.000	0.000
190	E	1190	ALA	0	-0.024	-0.003	19.857	-0.335	-0.335	0.000	0.000	0.000	0.000
191	E	1191	LYS	1	0.852	0.905	20.999	15.309	15.309	0.000	0.000	0.000	0.000
192	E	1192	VAL	0	0.011	0.001	22.793	-0.389	-0.389	0.000	0.000	0.000	0.000
193	E	1193	ASP	-1	-0.813	-0.871	25.189	-11.379	-11.379	0.000	0.000	0.000	0.000
194	E	1194	TYR	0	-0.010	-0.007	16.506	0.286	0.286	0.000	0.000	0.000	0.000
195	E	1195	ASP	-1	-0.776	-0.895	22.165	-13.564	-13.564	0.000	0.000	0.000	0.000
196	E	1196	GLY	0	0.098	0.055	18.134	-0.119	-0.119	0.000	0.000	0.000	0.000
197	E	1197	ALA	0	-0.029	-0.011	18.427	-0.348	-0.348	0.000	0.000	0.000	0.000
198	E	1198	ALA	0	-0.021	-0.016	14.993	0.231	0.231	0.000	0.000	0.000	0.000
199	E	1199	ARG	1	0.748	0.839	10.260	24.683	24.683	0.000	0.000	0.000	0.000
200	E	1200	LYS	1	0.874	0.936	16.039	13.739	13.739	0.000	0.000	0.000	0.000
201	E	1201	ASP	-1	-0.861	-0.903	13.396	-18.470	-18.470	0.000	0.000	0.000	0.000
202	E	1202	SER	0	-0.013	-0.010	14.330	0.035	0.035	0.000	0.000	0.000	0.000
203	E	1203	GLU	-1	-0.847	-0.886	10.044	-28.199	-28.199	0.000	0.000	0.000	0.000
204	E	1204	LYS	1	0.995	0.996	14.566	14.957	14.957	0.000	0.000	0.000	0.000
205	E	1205	TYR	0	-0.070	-0.057	10.600	0.852	0.852	0.000	0.000	0.000	0.000
206	E	1206	LYN	0	0.013	0.014	16.808	0.029	0.029	0.000	0.000	0.000	0.000
207	E	1207	GLY	0	0.039	0.041	20.173	0.217	0.217	0.000	0.000	0.000	0.000
208	E	1208	ARG	1	0.850	0.911	22.550	13.053	13.053	0.000	0.000	0.000	0.000
209	E	1209	THR	0	0.028	-0.006	22.392	-0.836	-0.836	0.000	0.000	0.000	0.000
210	E	1210	ALA	0	0.008	-0.005	23.096	0.197	0.197	0.000	0.000	0.000	0.000
211	E	1211	LEU	0	0.030	0.007	24.214	0.116	0.116	0.000	0.000	0.000	0.000
212	E	1212	HIS	0	0.017	-0.002	25.676	-0.068	-0.068	0.000	0.000	0.000	0.000
213	E	1213	TYR	0	0.026	-0.004	19.890	0.324	0.324	0.000	0.000	0.000	0.000
214	E	1214	ALA	0	0.014	0.015	25.183	0.181	0.181	0.000	0.000	0.000	0.000
215	E	1215	ALA	0	-0.017	-0.011	27.749	0.401	0.401	0.000	0.000	0.000	0.000
216	E	1216	GLN	0	-0.010	-0.007	24.060	0.188	0.188	0.000	0.000	0.000	0.000
217	E	1217	VAL	0	-0.001	-0.006	27.765	-0.255	-0.255	0.000	0.000	0.000	0.000
218	E	1218	SER	0	-0.008	-0.002	29.716	-0.060	-0.060	0.000	0.000	0.000	0.000
219	E	1219	ASN	0	0.046	0.044	26.817	-0.213	-0.213	0.000	0.000	0.000	0.000
220	E	1220	MET	0	0.043	0.015	29.961	-0.115	-0.115	0.000	0.000	0.000	0.000
221	E	1221	PRO	0	-0.033	-0.025	31.191	0.124	0.124	0.000	0.000	0.000	0.000
222	E	1222	ILE	0	-0.005	0.003	26.486	0.069	0.069	0.000	0.000	0.000	0.000
223	E	1223	VAL	0	0.034	0.021	29.806	0.015	0.015	0.000	0.000	0.000	0.000
224	E	1224	LYS	1	0.865	0.941	31.881	8.515	8.515	0.000	0.000	0.000	0.000
225	E	1225	TYR	0	-0.065	-0.065	27.489	0.199	0.199	0.000	0.000	0.000	0.000
226	E	1226	LEU	0	0.005	0.001	26.423	0.097	0.097	0.000	0.000	0.000	0.000
227	E	1227	VAL	0	-0.012	0.002	30.466	0.011	0.011	0.000	0.000	0.000	0.000
228	E	1228	GLY	0	-0.014	0.012	33.831	0.275	0.275	0.000	0.000	0.000	0.000
229	E	1229	GLU	-1	-0.926	-0.945	29.253	-10.433	-10.433	0.000	0.000	0.000	0.000
230	E	1230	LYS	1	0.877	0.913	32.330	9.145	9.145	0.000	0.000	0.000	0.000
231	E	1231	GLY	0	0.038	0.029	31.228	-0.336	-0.336	0.000	0.000	0.000	0.000
232	E	1232	SER	0	-0.065	-0.037	28.434	0.187	0.187	0.000	0.000	0.000	0.000
233	E	1233	ASN	0	0.013	-0.009	30.320	0.466	0.466	0.000	0.000	0.000	0.000
234	E	1234	LYS	1	0.829	0.902	32.100	8.195	8.195	0.000	0.000	0.000	0.000
235	E	1235	ASP	-1	-0.777	-0.890	34.042	-8.557	-8.557	0.000	0.000	0.000	0.000
236	E	1236	LYS	1	0.776	0.894	26.108	12.064	12.064	0.000	0.000	0.000	0.000
237	E	1237	GLN	0	-0.015	-0.018	30.804	-0.068	-0.068	0.000	0.000	0.000	0.000
238	E	1238	ASP	-1	-0.807	-0.886	25.684	-11.983	-11.983	0.000	0.000	0.000	0.000
239	E	1239	GLU	-1	-0.945	-0.990	22.640	-13.681	-13.681	0.000	0.000	0.000	0.000
240	E	1240	ASP	-1	-0.829	-0.891	26.844	-10.581	-10.581	0.000	0.000	0.000	0.000
241	E	1241	GLY	0	0.036	0.018	29.045	0.450	0.450	0.000	0.000	0.000	0.000
242	E	1242	LYS	1	0.811	0.904	30.204	10.540	10.540	0.000	0.000	0.000	0.000
243	E	1243	THR	0	0.050	0.033	30.468	-0.353	-0.353	0.000	0.000	0.000	0.000
244	E	1244	PRO	0	-0.030	-0.022	29.979	0.020	0.020	0.000	0.000	0.000	0.000
245	E	1245	ILE	0	0.022	0.010	31.717	-0.020	-0.020	0.000	0.000	0.000	0.000
246	E	1246	MET	0	-0.031	0.009	33.637	0.135	0.135	0.000	0.000	0.000	0.000
247	E	1247	LEU	0	0.008	0.014	27.626	0.013	0.013	0.000	0.000	0.000	0.000
248	E	1248	ALA	0	-0.007	0.001	31.745	0.059	0.059	0.000	0.000	0.000	0.000
249	E	1249	ALA	0	-0.025	-0.017	33.769	0.165	0.165	0.000	0.000	0.000	0.000
250	E	1250	GLN	0	-0.023	-0.003	29.890	0.337	0.337	0.000	0.000	0.000	0.000
251	E	1251	GLU	-1	-0.870	-0.938	29.784	-10.447	-10.447	0.000	0.000	0.000	0.000
252	E	1252	GLY	0	0.008	0.021	33.073	0.090	0.090	0.000	0.000	0.000	0.000
253	E	1253	ARG	1	0.767	0.853	33.311	8.923	8.923	0.000	0.000	0.000	0.000
254	E	1254	ILE	0	0.082	0.028	36.479	-0.025	-0.025	0.000	0.000	0.000	0.000
255	E	1255	GLU	-1	-0.850	-0.914	37.311	-8.506	-8.506	0.000	0.000	0.000	0.000
256	E	1256	VAL	0	0.004	-0.009	33.283	0.069	0.069	0.000	0.000	0.000	0.000
257	E	1257	VAL	0	0.002	0.014	36.513	0.017	0.017	0.000	0.000	0.000	0.000
258	E	1258	MET	0	0.006	0.002	38.606	0.171	0.171	0.000	0.000	0.000	0.000
259	E	1259	TYR	0	-0.007	0.007	35.715	0.202	0.202	0.000	0.000	0.000	0.000
260	E	1260	LEU	0	0.016	-0.004	33.799	0.018	0.018	0.000	0.000	0.000	0.000
261	E	1261	ILE	0	0.013	0.011	38.346	0.053	0.053	0.000	0.000	0.000	0.000
262	E	1262	GLN	0	-0.028	-0.011	41.745	-0.006	-0.006	0.000	0.000	0.000	0.000
263	E	1263	GLN	0	-0.064	-0.038	38.250	0.208	0.208	0.000	0.000	0.000	0.000
264	E	1264	GLY	0	0.021	0.017	40.422	-0.085	-0.085	0.000	0.000	0.000	0.000
265	E	1265	ALA	0	-0.080	-0.053	37.830	-0.087	-0.087	0.000	0.000	0.000	0.000
266	E	1266	SER	0	-0.051	-0.029	39.218	0.159	0.159	0.000	0.000	0.000	0.000
267	E	1267	VAL	0	-0.002	-0.016	39.177	-0.214	-0.214	0.000	0.000	0.000	0.000
268	E	1268	GLU	-1	-0.815	-0.877	41.403	-7.292	-7.292	0.000	0.000	0.000	0.000
269	E	1269	ALA	0	-0.025	0.000	37.524	0.019	0.019	0.000	0.000	0.000	0.000
270	E	1270	VAL	0	0.001	0.000	38.305	-0.003	-0.003	0.000	0.000	0.000	0.000
271	E	1271	ASP	-1	-0.797	-0.907	33.535	-9.230	-9.230	0.000	0.000	0.000	0.000
272	E	1272	ALA	0	-0.029	-0.022	32.034	0.208	0.208	0.000	0.000	0.000	0.000
273	E	1273	THR	0	-0.100	-0.061	34.152	0.017	0.017	0.000	0.000	0.000	0.000
274	E	1274	ASP	-1	-0.920	-0.944	36.916	-7.452	-7.452	0.000	0.000	0.000	0.000
275	E	1275	HIS	0	-0.058	-0.033	37.647	0.308	0.308	0.000	0.000	0.000	0.000
276	E	1276	THR	0	0.067	0.014	38.156	-0.225	-0.225	0.000	0.000	0.000	0.000
277	E	1277	ALA	0	0.009	0.001	37.819	0.015	0.015	0.000	0.000	0.000	0.000
278	E	1278	ARG	1	0.894	0.932	38.784	6.890	6.890	0.000	0.000	0.000	0.000
279	E	1279	GLN	0	0.001	0.001	40.885	0.112	0.112	0.000	0.000	0.000	0.000
280	E	1280	LEU	0	0.023	0.016	34.740	0.032	0.032	0.000	0.000	0.000	0.000
281	E	1281	ALA	0	-0.003	0.002	38.268	-0.028	-0.028	0.000	0.000	0.000	0.000
282	E	1282	GLN	0	0.002	-0.018	40.037	0.058	0.058	0.000	0.000	0.000	0.000
283	E	1283	ALA	0	-0.025	0.007	39.015	0.081	0.081	0.000	0.000	0.000	0.000
284	E	1284	ASN	0	-0.064	-0.050	34.441	0.090	0.090	0.000	0.000	0.000	0.000
285	E	1285	ASN	0	-0.062	-0.031	38.839	0.182	0.182	0.000	0.000	0.000	0.000
286	E	1286	HIS	0	0.056	0.051	36.019	0.281	0.281	0.000	0.000	0.000	0.000
287	E	1287	HIS	0	0.037	0.002	41.469	0.020	0.020	0.000	0.000	0.000	0.000
288	E	1288	ASN	0	-0.021	-0.020	42.924	0.031	0.031	0.000	0.000	0.000	0.000
289	E	1289	ILE	0	-0.025	-0.001	38.580	0.004	0.004	0.000	0.000	0.000	0.000
290	E	1290	VAL	0	-0.026	-0.001	42.887	0.028	0.028	0.000	0.000	0.000	0.000
291	E	1291	ASP	-1	-0.808	-0.897	45.069	-6.403	-6.403	0.000	0.000	0.000	0.000
292	E	1292	ILE	0	-0.048	-0.020	44.245	0.122	0.122	0.000	0.000	0.000	0.000
293	E	1293	PHE	0	0.017	-0.004	39.776	0.045	0.045	0.000	0.000	0.000	0.000
294	E	1294	ASP	-1	-0.839	-0.913	46.015	-6.599	-6.599	0.000	0.000	0.000	0.000
295	E	1295	ARG	1	0.771	0.871	49.081	6.456	6.456	0.000	0.000	0.000	0.000
296	E	1296	CYS	0	-0.081	-0.005	47.220	0.032	0.032	0.000	0.000	0.000	0.000
297	E	1297	ARG	1	0.862	0.916	46.748	6.839	6.839	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:933:ARG)