FMO DATABASE

FMODB ID: N23MQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3896247.902531
FMO2-HF: Nuclear repulsion	3777664.547053
FMO2-HF: Total energy	-118583.355479
FMO2-MP2: Total energy	-118921.881433

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.
-163.687	-165.003	35.607	-16.73	-17.562	-0.159

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 : 0.837 / q_NPA : 0.878

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	0.918	0.965	3.432	31.307	33.105	-0.013	-0.636	-1.149	0.002
4	E	936	LYS	1	0.935	0.972	5.716	22.249	22.249	0.000	0.000	0.000	0.000
5	E	937	ARG	1	0.907	0.973	3.557	26.739	27.363	0.015	-0.160	-0.479	0.000
6	E	938	ARG	1	1.019	1.008	4.716	20.976	21.090	-0.001	-0.009	-0.104	0.000
7	E	939	MET	0	0.003	0.005	5.982	2.358	2.358	0.000	0.000	0.000	0.000
8	E	940	ILE	0	-0.007	-0.012	8.198	0.126	0.126	0.000	0.000	0.000	0.000
9	E	941	ASN	0	-0.017	0.009	11.926	-0.114	-0.114	0.000	0.000	0.000	0.000
10	E	942	ALA	0	0.011	-0.019	14.550	0.233	0.233	0.000	0.000	0.000	0.000
11	E	943	SER	0	-0.013	0.010	18.185	0.161	0.161	0.000	0.000	0.000	0.000
12	E	944	VAL	0	0.016	-0.001	20.978	-0.305	-0.305	0.000	0.000	0.000	0.000
13	E	945	TRP	0	0.015	-0.001	23.569	0.277	0.277	0.000	0.000	0.000	0.000
14	E	946	MET	0	-0.003	0.004	26.260	-0.159	-0.159	0.000	0.000	0.000	0.000
15	E	947	PRO	0	-0.042	-0.015	29.021	0.214	0.214	0.000	0.000	0.000	0.000
16	E	948	PRO	0	0.013	0.007	32.007	-0.008	-0.008	0.000	0.000	0.000	0.000
17	E	949	MET	0	-0.047	-0.031	34.715	-0.123	-0.123	0.000	0.000	0.000	0.000
18	E	950	GLU	-1	-0.899	-0.945	37.223	-7.000	-7.000	0.000	0.000	0.000	0.000
19	E	951	ASN	0	-0.053	-0.024	40.924	-0.238	-0.238	0.000	0.000	0.000	0.000
20	E	952	GLU	-1	-0.965	-0.972	43.505	-6.740	-6.740	0.000	0.000	0.000	0.000
21	E	1021	GLU	-1	-0.962	-0.989	27.386	-10.137	-10.137	0.000	0.000	0.000	0.000
22	E	1022	SER	0	0.017	-0.028	23.677	-0.331	-0.331	0.000	0.000	0.000	0.000
23	E	1023	PRO	0	-0.109	-0.036	24.184	-0.096	-0.096	0.000	0.000	0.000	0.000
24	E	1024	ILE	0	0.042	0.038	20.830	0.422	0.422	0.000	0.000	0.000	0.000
25	E	1025	LYS	1	0.999	1.001	23.829	9.748	9.748	0.000	0.000	0.000	0.000
26	E	1026	LEU	0	0.102	0.047	21.726	-0.027	-0.027	0.000	0.000	0.000	0.000
27	E	1027	HIS	0	0.045	-0.010	17.746	0.349	0.349	0.000	0.000	0.000	0.000
28	E	1028	THR	0	0.006	0.017	21.912	-0.009	-0.009	0.000	0.000	0.000	0.000
29	E	1029	GLU	-1	-0.896	-0.953	24.462	-10.780	-10.780	0.000	0.000	0.000	0.000
30	E	1030	ALA	0	0.058	0.017	21.271	-0.085	-0.085	0.000	0.000	0.000	0.000
31	E	1031	ALA	0	-0.169	-0.062	21.632	-0.214	-0.214	0.000	0.000	0.000	0.000
32	E	1032	GLY	0	-0.022	-0.026	22.730	0.184	0.184	0.000	0.000	0.000	0.000
33	E	1033	SER	0	-0.052	-0.016	26.441	0.123	0.123	0.000	0.000	0.000	0.000
34	E	1034	TYR	0	0.025	0.007	27.792	-0.155	-0.155	0.000	0.000	0.000	0.000
35	E	1035	ALA	0	-0.013	-0.029	29.174	-0.115	-0.115	0.000	0.000	0.000	0.000
36	E	1036	ILE	0	0.066	0.071	26.982	-0.266	-0.266	0.000	0.000	0.000	0.000
37	E	1037	THR	0	-0.096	-0.059	28.091	0.573	0.573	0.000	0.000	0.000	0.000
38	E	1038	GLU	-1	-0.889	-0.960	26.891	-10.962	-10.962	0.000	0.000	0.000	0.000
39	E	1039	PRO	0	-0.002	0.019	26.933	-0.027	-0.027	0.000	0.000	0.000	0.000
40	E	1040	ILE	0	0.047	0.061	22.974	-0.592	-0.592	0.000	0.000	0.000	0.000
41	E	1041	THR	0	-0.041	-0.058	23.945	0.069	0.069	0.000	0.000	0.000	0.000
42	E	1042	ARG	1	0.960	0.966	20.482	13.291	13.291	0.000	0.000	0.000	0.000
43	E	1043	GLU	-1	-0.869	-0.957	20.367	-14.226	-14.226	0.000	0.000	0.000	0.000
44	E	1044	SER	0	-0.101	-0.057	21.599	-0.203	-0.203	0.000	0.000	0.000	0.000
45	E	1045	VAL	0	0.006	-0.001	17.752	-0.413	-0.413	0.000	0.000	0.000	0.000
46	E	1046	ASN	0	-0.035	-0.039	14.842	-1.320	-1.320	0.000	0.000	0.000	0.000
47	E	1047	ILE	0	0.005	0.038	15.145	-1.009	-1.009	0.000	0.000	0.000	0.000
48	E	1048	ILE	0	-0.023	0.012	16.771	-0.359	-0.359	0.000	0.000	0.000	0.000
49	E	1049	ASP	-1	-0.867	-0.929	13.402	-22.933	-22.933	0.000	0.000	0.000	0.000
50	E	1050	PRO	0	-0.098	-0.045	15.181	0.763	0.763	0.000	0.000	0.000	0.000
51	E	1051	ARG	1	0.967	0.975	17.156	15.058	15.058	0.000	0.000	0.000	0.000
52	E	1052	HIS	0	-0.027	-0.013	14.053	0.435	0.435	0.000	0.000	0.000	0.000
53	E	1053	ASN	0	0.030	0.006	9.763	-0.406	-0.406	0.000	0.000	0.000	0.000
54	E	1054	ARG	1	0.853	0.950	11.017	19.899	19.899	0.000	0.000	0.000	0.000
55	E	1055	THR	0	0.144	0.049	12.420	1.935	1.935	0.000	0.000	0.000	0.000
56	E	1056	VAL	0	0.054	0.018	14.211	0.069	0.069	0.000	0.000	0.000	0.000
57	E	1057	LEU	0	0.068	0.015	14.221	0.260	0.260	0.000	0.000	0.000	0.000
58	E	1058	HIS	0	-0.007	0.032	8.904	2.545	2.545	0.000	0.000	0.000	0.000
59	E	1059	TRP	0	0.003	-0.015	13.986	0.006	0.006	0.000	0.000	0.000	0.000
60	E	1060	ILE	0	0.013	0.028	17.448	0.353	0.353	0.000	0.000	0.000	0.000
61	E	1061	ALA	0	-0.077	-0.053	15.037	0.347	0.347	0.000	0.000	0.000	0.000
62	E	1062	SER	0	0.028	0.030	16.898	0.371	0.371	0.000	0.000	0.000	0.000
63	E	1063	ASN	0	-0.004	-0.009	18.051	0.663	0.663	0.000	0.000	0.000	0.000
64	E	1064	SER	0	-0.132	-0.098	20.481	0.661	0.661	0.000	0.000	0.000	0.000
65	E	1065	SER	0	0.043	0.082	22.235	0.131	0.131	0.000	0.000	0.000	0.000
66	E	1066	ALA	0	-0.043	-0.048	24.568	0.395	0.395	0.000	0.000	0.000	0.000
67	E	1067	GLU	-1	-0.940	-0.953	27.126	-9.432	-9.432	0.000	0.000	0.000	0.000
68	E	1068	LYS	1	0.868	0.921	27.890	11.128	11.128	0.000	0.000	0.000	0.000
69	E	1069	SER	0	0.095	0.040	26.860	0.181	0.181	0.000	0.000	0.000	0.000
70	E	1070	GLU	-1	-0.991	-1.009	27.604	-10.398	-10.398	0.000	0.000	0.000	0.000
71	E	1071	ASP	-1	-0.906	-0.964	26.929	-11.013	-11.013	0.000	0.000	0.000	0.000
72	E	1072	LEU	0	0.009	0.027	25.889	-0.203	-0.203	0.000	0.000	0.000	0.000
73	E	1073	ILE	0	0.083	0.053	22.346	-0.351	-0.351	0.000	0.000	0.000	0.000
74	E	1074	VAL	0	-0.048	-0.048	22.419	-0.472	-0.472	0.000	0.000	0.000	0.000
75	E	1075	HIS	0	-0.054	-0.035	23.036	-0.356	-0.356	0.000	0.000	0.000	0.000
76	E	1076	GLU	-1	-0.840	-0.933	23.597	-12.584	-12.584	0.000	0.000	0.000	0.000
77	E	1077	ALA	0	-0.012	0.010	19.281	-0.543	-0.543	0.000	0.000	0.000	0.000
78	E	1078	LYS	1	0.903	0.898	20.794	11.888	11.888	0.000	0.000	0.000	0.000
79	E	1079	GLU	-1	-0.867	-0.913	22.291	-11.425	-11.425	0.000	0.000	0.000	0.000
80	E	1080	CYS	0	-0.023	-0.034	19.248	-0.258	-0.258	0.000	0.000	0.000	0.000
81	E	1081	ILE	0	-0.068	0.018	17.729	-0.521	-0.521	0.000	0.000	0.000	0.000
82	E	1082	ALA	0	-0.046	-0.029	19.207	-0.229	-0.229	0.000	0.000	0.000	0.000
83	E	1083	ALA	0	-0.066	-0.005	21.953	0.488	0.488	0.000	0.000	0.000	0.000
84	E	1084	GLY	0	-0.032	-0.018	19.495	-0.015	-0.015	0.000	0.000	0.000	0.000
85	E	1085	ALA	0	0.039	-0.004	15.576	0.036	0.036	0.000	0.000	0.000	0.000
86	E	1086	ASP	-1	-0.863	-0.894	9.580	-28.607	-28.607	0.000	0.000	0.000	0.000
87	E	1087	VAL	0	-0.094	-0.052	11.077	-1.854	-1.854	0.000	0.000	0.000	0.000
88	E	1088	ASN	0	-0.025	-0.012	7.444	-0.782	-0.782	0.000	0.000	0.000	0.000
89	E	1089	ALA	0	0.113	0.077	6.710	-4.829	-4.829	0.000	0.000	0.000	0.000
90	E	1090	MET	0	-0.039	-0.001	2.138	-15.236	-22.798	19.748	-7.409	-4.777	-0.065
91	E	1091	ASP	-1	-0.721	-0.846	6.154	-28.929	-28.929	0.000	0.000	0.000	0.000
92	E	1092	CYS	0	0.001	-0.007	7.843	-3.568	-3.568	0.000	0.000	0.000	0.000
93	E	1093	ASP	-1	-1.009	-1.020	8.468	-28.292	-28.292	0.000	0.000	0.000	0.000
94	E	1094	GLU	-1	-0.874	-0.963	1.781	-102.982	-105.321	12.397	-5.462	-4.596	-0.069
95	E	1095	ASN	0	0.028	-0.009	4.366	-7.261	-7.183	-0.001	-0.015	-0.061	0.000
96	E	1096	THR	0	0.040	0.045	6.220	2.952	2.952	0.000	0.000	0.000	0.000
97	E	1097	PRO	0	0.076	0.014	7.548	2.577	2.577	0.000	0.000	0.000	0.000
98	E	1098	LEU	0	0.052	0.017	10.630	1.795	1.795	0.000	0.000	0.000	0.000
99	E	1099	MET	0	-0.067	-0.020	6.962	3.121	3.121	0.000	0.000	0.000	0.000
100	E	1100	LEU	0	-0.020	-0.002	10.586	1.805	1.805	0.000	0.000	0.000	0.000
101	E	1101	ALA	0	0.015	0.015	13.049	1.869	1.869	0.000	0.000	0.000	0.000
102	E	1102	VAL	0	-0.022	-0.034	13.519	1.480	1.480	0.000	0.000	0.000	0.000
103	E	1103	LEU	0	-0.056	-0.004	12.466	0.893	0.893	0.000	0.000	0.000	0.000
104	E	1104	ALA	0	-0.018	-0.008	15.407	1.117	1.117	0.000	0.000	0.000	0.000
105	E	1105	ARG	1	0.919	0.961	17.820	15.378	15.378	0.000	0.000	0.000	0.000
106	E	1106	ARG	1	0.921	1.007	19.019	13.718	13.718	0.000	0.000	0.000	0.000
107	E	1107	ARG	1	0.977	0.940	19.978	12.800	12.800	0.000	0.000	0.000	0.000
108	E	1108	ARG	1	0.928	0.984	20.939	11.206	11.206	0.000	0.000	0.000	0.000
109	E	1109	LEU	0	0.071	0.031	17.826	-0.126	-0.126	0.000	0.000	0.000	0.000
110	E	1110	VAL	0	0.011	0.009	15.900	-0.542	-0.542	0.000	0.000	0.000	0.000
111	E	1111	ALA	0	0.025	0.011	17.669	-0.418	-0.418	0.000	0.000	0.000	0.000
112	E	1112	TYR	0	-0.088	-0.040	19.846	0.315	0.315	0.000	0.000	0.000	0.000
113	E	1113	LEU	0	0.082	0.032	14.464	-0.143	-0.143	0.000	0.000	0.000	0.000
114	E	1114	MET	0	-0.010	-0.019	14.394	-0.985	-0.985	0.000	0.000	0.000	0.000
115	E	1115	LYS	1	0.916	0.968	16.064	12.820	12.820	0.000	0.000	0.000	0.000
116	E	1116	ALA	0	-0.074	-0.029	16.597	0.470	0.470	0.000	0.000	0.000	0.000
117	E	1117	GLY	0	0.026	0.018	15.493	-0.249	-0.249	0.000	0.000	0.000	0.000
118	E	1118	ALA	0	-0.043	-0.008	11.888	-1.495	-1.495	0.000	0.000	0.000	0.000
119	E	1119	ASP	-1	-0.899	-0.990	8.497	-30.364	-30.364	0.000	0.000	0.000	0.000
120	E	1120	PRO	0	-0.076	-0.029	9.068	-1.947	-1.947	0.000	0.000	0.000	0.000
121	E	1121	THR	0	0.019	-0.019	7.273	-1.202	-1.202	0.000	0.000	0.000	0.000
122	E	1122	ILE	0	-0.055	-0.016	2.970	-3.244	-2.453	0.140	-0.226	-0.705	0.001
123	E	1123	TYR	0	0.007	0.017	2.798	-3.784	-0.689	2.457	-1.563	-3.990	-0.009
124	E	1124	ASN	0	-0.027	-0.017	2.392	-18.855	-16.964	0.866	-1.225	-1.532	-0.019
125	E	1125	LYS	1	0.979	0.992	4.218	29.093	29.287	-0.001	-0.025	-0.169	0.000
126	E	1126	SER	0	-0.096	-0.046	5.719	3.936	3.936	0.000	0.000	0.000	0.000
127	E	1127	GLU	-1	-0.840	-0.927	5.850	-31.107	-31.107	0.000	0.000	0.000	0.000
128	E	1128	ARG	1	0.940	0.986	6.771	25.877	25.877	0.000	0.000	0.000	0.000
129	E	1129	SER	0	0.032	0.000	7.195	-2.747	-2.747	0.000	0.000	0.000	0.000
130	E	1130	ALA	0	0.043	0.005	8.769	1.035	1.035	0.000	0.000	0.000	0.000
131	E	1131	LEU	0	0.025	0.002	10.773	1.780	1.780	0.000	0.000	0.000	0.000
132	E	1132	HIS	0	0.026	0.048	10.961	-0.463	-0.463	0.000	0.000	0.000	0.000
133	E	1133	GLN	0	0.125	0.020	11.279	2.830	2.830	0.000	0.000	0.000	0.000
134	E	1134	ALA	0	0.019	0.027	13.690	1.233	1.233	0.000	0.000	0.000	0.000
135	E	1135	ALA	0	0.045	-0.008	16.466	1.009	1.009	0.000	0.000	0.000	0.000
136	E	1136	ALA	0	-0.091	0.007	14.769	0.723	0.723	0.000	0.000	0.000	0.000
137	E	1137	ASN	0	-0.094	-0.051	16.386	0.916	0.916	0.000	0.000	0.000	0.000
138	E	1138	ARG	1	0.937	0.964	19.532	13.581	13.581	0.000	0.000	0.000	0.000
139	E	1139	ASP	-1	-0.899	-0.936	19.832	-13.498	-13.498	0.000	0.000	0.000	0.000
140	E	1140	PHE	0	0.041	0.007	21.113	-0.498	-0.498	0.000	0.000	0.000	0.000
141	E	1141	GLY	0	-0.002	-0.040	22.147	-0.357	-0.357	0.000	0.000	0.000	0.000
142	E	1142	MET	0	-0.025	0.023	17.306	-0.276	-0.276	0.000	0.000	0.000	0.000
143	E	1143	MET	0	0.021	0.038	18.103	-0.814	-0.814	0.000	0.000	0.000	0.000
144	E	1144	VAL	0	-0.019	0.013	19.104	-0.182	-0.182	0.000	0.000	0.000	0.000
145	E	1145	TYR	0	-0.050	-0.011	19.279	0.208	0.208	0.000	0.000	0.000	0.000
146	E	1146	MET	0	0.042	0.022	13.046	-0.204	-0.204	0.000	0.000	0.000	0.000
147	E	1147	LEU	0	-0.032	0.014	17.686	-0.539	-0.539	0.000	0.000	0.000	0.000
148	E	1148	ASN	0	-0.056	-0.070	19.511	1.175	1.175	0.000	0.000	0.000	0.000
149	E	1149	SER	0	-0.004	0.024	16.398	0.085	0.085	0.000	0.000	0.000	0.000
150	E	1150	THR	0	0.014	-0.029	16.802	-0.145	-0.145	0.000	0.000	0.000	0.000
151	E	1151	LYS	1	0.970	0.973	8.317	28.370	28.370	0.000	0.000	0.000	0.000
152	E	1152	LEU	0	0.024	0.041	12.687	-0.855	-0.855	0.000	0.000	0.000	0.000
153	E	1153	LYS	1	0.924	0.942	14.704	14.785	14.785	0.000	0.000	0.000	0.000
154	E	1154	GLY	0	0.005	0.015	14.222	0.529	0.529	0.000	0.000	0.000	0.000
155	E	1155	ASP	-1	-0.934	-0.959	9.474	-28.664	-28.664	0.000	0.000	0.000	0.000
156	E	1156	ILE	0	-0.067	-0.025	13.002	-0.491	-0.491	0.000	0.000	0.000	0.000
157	E	1157	GLU	-1	-0.857	-0.952	15.955	-15.574	-15.574	0.000	0.000	0.000	0.000
158	E	1158	GLU	-1	-0.910	-0.941	8.696	-29.064	-29.064	0.000	0.000	0.000	0.000
159	E	1159	LEU	0	-0.057	-0.036	12.409	0.635	0.635	0.000	0.000	0.000	0.000
160	E	1160	ASP	-1	-0.833	-0.924	10.401	-23.723	-23.723	0.000	0.000	0.000	0.000
161	E	1161	ARG	1	0.957	0.987	9.792	25.403	25.403	0.000	0.000	0.000	0.000
162	E	1162	ASN	0	-0.091	-0.050	11.209	1.292	1.292	0.000	0.000	0.000	0.000
163	E	1163	GLY	0	0.019	0.003	13.771	1.344	1.344	0.000	0.000	0.000	0.000
164	E	1164	MET	0	-0.054	-0.025	14.871	1.756	1.756	0.000	0.000	0.000	0.000
165	E	1165	THR	0	0.060	0.000	14.579	-1.217	-1.217	0.000	0.000	0.000	0.000
166	E	1166	ALA	0	0.057	0.023	16.370	0.094	0.094	0.000	0.000	0.000	0.000
167	E	1167	LEU	0	0.081	0.020	17.524	0.254	0.254	0.000	0.000	0.000	0.000
168	E	1168	MET	0	-0.066	0.001	18.863	0.269	0.269	0.000	0.000	0.000	0.000
169	E	1169	ILE	0	0.005	0.017	14.662	0.058	0.058	0.000	0.000	0.000	0.000
170	E	1170	VAL	0	-0.044	-0.008	19.249	0.519	0.519	0.000	0.000	0.000	0.000
171	E	1171	ALA	0	-0.082	-0.049	21.975	0.449	0.449	0.000	0.000	0.000	0.000
172	E	1172	HIS	0	-0.011	0.015	21.650	0.623	0.623	0.000	0.000	0.000	0.000
173	E	1173	ASN	0	-0.040	-0.016	22.049	-0.010	-0.010	0.000	0.000	0.000	0.000
174	E	1174	GLU	-1	-0.797	-0.905	24.591	-9.795	-9.795	0.000	0.000	0.000	0.000
175	E	1175	GLY	0	-0.050	-0.023	27.096	-0.332	-0.332	0.000	0.000	0.000	0.000
176	E	1176	ARG	1	0.942	0.953	29.380	10.106	10.106	0.000	0.000	0.000	0.000
177	E	1177	ASP	-1	-0.864	-0.932	26.387	-10.943	-10.943	0.000	0.000	0.000	0.000
178	E	1178	GLN	0	0.068	0.026	24.598	-0.335	-0.335	0.000	0.000	0.000	0.000
179	E	1179	VAL	0	-0.009	-0.006	26.444	-0.237	-0.237	0.000	0.000	0.000	0.000
180	E	1180	ALA	0	-0.010	-0.018	28.138	0.201	0.201	0.000	0.000	0.000	0.000
181	E	1181	SER	0	-0.054	-0.030	22.346	-0.363	-0.363	0.000	0.000	0.000	0.000
182	E	1182	ALA	0	-0.011	-0.014	23.562	-0.464	-0.464	0.000	0.000	0.000	0.000
183	E	1183	LYS	1	0.993	0.982	25.294	9.392	9.392	0.000	0.000	0.000	0.000
184	E	1184	LEU	0	-0.038	0.004	22.045	-0.017	-0.017	0.000	0.000	0.000	0.000
185	E	1185	LEU	0	0.035	0.009	19.001	-0.190	-0.190	0.000	0.000	0.000	0.000
186	E	1186	VAL	0	-0.008	0.021	22.641	-0.284	-0.284	0.000	0.000	0.000	0.000
187	E	1187	GLU	-1	-0.954	-0.971	25.447	-10.809	-10.809	0.000	0.000	0.000	0.000
188	E	1188	LYS	1	0.772	0.883	21.516	13.343	13.343	0.000	0.000	0.000	0.000
189	E	1189	GLY	0	-0.039	-0.024	22.348	-0.050	-0.050	0.000	0.000	0.000	0.000
190	E	1190	ALA	0	-0.030	-0.001	20.820	-0.612	-0.612	0.000	0.000	0.000	0.000
191	E	1191	LYS	1	0.918	0.968	22.259	13.573	13.573	0.000	0.000	0.000	0.000
192	E	1192	VAL	0	0.040	0.016	23.594	-0.416	-0.416	0.000	0.000	0.000	0.000
193	E	1193	ASP	-1	-0.879	-0.934	25.524	-10.985	-10.985	0.000	0.000	0.000	0.000
194	E	1194	TYR	0	-0.018	-0.010	16.194	0.224	0.224	0.000	0.000	0.000	0.000
195	E	1195	ASP	-1	-0.811	-0.938	22.371	-13.242	-13.242	0.000	0.000	0.000	0.000
196	E	1196	GLY	0	0.041	0.031	18.047	-0.213	-0.213	0.000	0.000	0.000	0.000
197	E	1197	ALA	0	0.060	0.031	17.682	-0.621	-0.621	0.000	0.000	0.000	0.000
198	E	1198	ALA	0	-0.097	-0.031	15.230	0.024	0.024	0.000	0.000	0.000	0.000
199	E	1199	ARG	1	0.845	0.873	8.757	24.337	24.337	0.000	0.000	0.000	0.000
200	E	1200	LYS	1	0.939	0.982	15.864	12.448	12.448	0.000	0.000	0.000	0.000
201	E	1201	ASP	-1	-0.982	-0.949	13.949	-17.148	-17.148	0.000	0.000	0.000	0.000
202	E	1202	SER	0	-0.007	-0.037	13.986	-0.311	-0.311	0.000	0.000	0.000	0.000
203	E	1203	GLU	-1	-0.888	-0.953	10.164	-27.604	-27.604	0.000	0.000	0.000	0.000
204	E	1204	LYS	1	0.997	1.019	14.659	15.044	15.044	0.000	0.000	0.000	0.000
205	E	1205	TYR	0	-0.037	-0.007	10.964	0.539	0.539	0.000	0.000	0.000	0.000
206	E	1206	LYN	0	0.013	-0.013	16.902	0.420	0.420	0.000	0.000	0.000	0.000
207	E	1207	GLY	0	0.028	0.024	19.980	0.173	0.173	0.000	0.000	0.000	0.000
208	E	1208	ARG	1	0.920	0.940	23.208	12.967	12.967	0.000	0.000	0.000	0.000
209	E	1209	THR	0	0.019	-0.006	23.440	-0.580	-0.580	0.000	0.000	0.000	0.000
210	E	1210	ALA	0	0.028	0.011	23.260	0.514	0.514	0.000	0.000	0.000	0.000
211	E	1211	LEU	0	0.048	0.037	24.643	0.134	0.134	0.000	0.000	0.000	0.000
212	E	1212	HIS	0	0.039	0.021	26.077	-0.127	-0.127	0.000	0.000	0.000	0.000
213	E	1213	TYR	0	0.057	0.014	20.983	0.299	0.299	0.000	0.000	0.000	0.000
214	E	1214	ALA	0	-0.033	0.000	25.810	0.156	0.156	0.000	0.000	0.000	0.000
215	E	1215	ALA	0	-0.010	-0.017	28.274	0.253	0.253	0.000	0.000	0.000	0.000
216	E	1216	GLN	0	-0.081	-0.045	25.234	0.429	0.429	0.000	0.000	0.000	0.000
217	E	1217	VAL	0	0.021	-0.037	29.049	-0.041	-0.041	0.000	0.000	0.000	0.000
218	E	1218	SER	0	0.018	0.007	30.106	-0.069	-0.069	0.000	0.000	0.000	0.000
219	E	1219	ASN	0	0.118	0.079	27.642	-0.448	-0.448	0.000	0.000	0.000	0.000
220	E	1220	MET	0	-0.009	0.008	30.881	-0.174	-0.174	0.000	0.000	0.000	0.000
221	E	1221	PRO	0	0.021	-0.002	31.586	0.092	0.092	0.000	0.000	0.000	0.000
222	E	1222	ILE	0	0.026	0.011	27.348	0.050	0.050	0.000	0.000	0.000	0.000
223	E	1223	VAL	0	0.033	0.036	30.516	0.040	0.040	0.000	0.000	0.000	0.000
224	E	1224	LYS	1	0.914	0.961	32.321	8.349	8.349	0.000	0.000	0.000	0.000
225	E	1225	TYR	0	-0.090	-0.076	28.019	0.087	0.087	0.000	0.000	0.000	0.000
226	E	1226	LEU	0	0.011	-0.007	27.319	-0.001	-0.001	0.000	0.000	0.000	0.000
227	E	1227	VAL	0	-0.031	-0.014	31.451	0.064	0.064	0.000	0.000	0.000	0.000
228	E	1228	GLY	0	-0.034	-0.011	34.697	0.270	0.270	0.000	0.000	0.000	0.000
229	E	1229	GLU	-1	-0.945	-0.919	30.740	-10.145	-10.145	0.000	0.000	0.000	0.000
230	E	1230	LYS	1	0.912	0.924	33.772	8.676	8.676	0.000	0.000	0.000	0.000
231	E	1231	GLY	0	0.017	0.028	32.089	-0.291	-0.291	0.000	0.000	0.000	0.000
232	E	1232	SER	0	0.060	0.008	29.643	0.207	0.207	0.000	0.000	0.000	0.000
233	E	1233	ASN	0	-0.076	-0.014	30.674	0.395	0.395	0.000	0.000	0.000	0.000
234	E	1234	LYS	1	0.953	0.958	32.917	8.387	8.387	0.000	0.000	0.000	0.000
235	E	1235	ASP	-1	-0.821	-0.917	34.748	-8.364	-8.364	0.000	0.000	0.000	0.000
236	E	1236	LYS	1	0.849	0.946	25.590	11.771	11.771	0.000	0.000	0.000	0.000
237	E	1237	GLN	0	-0.031	0.005	30.546	0.012	0.012	0.000	0.000	0.000	0.000
238	E	1238	ASP	-1	-0.875	-0.916	25.823	-11.506	-11.506	0.000	0.000	0.000	0.000
239	E	1239	GLU	-1	-0.962	-0.980	22.767	-12.891	-12.891	0.000	0.000	0.000	0.000
240	E	1240	ASP	-1	-0.882	-0.923	26.347	-11.176	-11.176	0.000	0.000	0.000	0.000
241	E	1241	GLY	0	-0.047	-0.061	29.191	0.400	0.400	0.000	0.000	0.000	0.000
242	E	1242	LYS	1	0.897	0.907	30.316	10.352	10.352	0.000	0.000	0.000	0.000
243	E	1243	THR	0	0.081	0.062	31.084	-0.298	-0.298	0.000	0.000	0.000	0.000
244	E	1244	PRO	0	-0.022	-0.020	30.300	0.074	0.074	0.000	0.000	0.000	0.000
245	E	1245	ILE	0	0.033	0.022	32.205	-0.009	-0.009	0.000	0.000	0.000	0.000
246	E	1246	MET	0	-0.013	0.012	34.468	0.143	0.143	0.000	0.000	0.000	0.000
247	E	1247	LEU	0	0.008	0.030	28.137	-0.043	-0.043	0.000	0.000	0.000	0.000
248	E	1248	ALA	0	-0.034	-0.022	32.225	0.092	0.092	0.000	0.000	0.000	0.000
249	E	1249	ALA	0	-0.040	-0.036	34.083	0.123	0.123	0.000	0.000	0.000	0.000
250	E	1250	GLN	0	0.030	0.039	32.239	0.001	0.001	0.000	0.000	0.000	0.000
251	E	1251	GLU	-1	-0.940	-0.978	30.310	-10.237	-10.237	0.000	0.000	0.000	0.000
252	E	1252	GLY	0	0.078	-0.001	33.938	0.130	0.130	0.000	0.000	0.000	0.000
253	E	1253	ARG	1	0.805	0.945	34.004	8.827	8.827	0.000	0.000	0.000	0.000
254	E	1254	ILE	0	0.055	0.003	36.909	-0.009	-0.009	0.000	0.000	0.000	0.000
255	E	1255	GLU	-1	-0.948	-0.974	37.805	-8.175	-8.175	0.000	0.000	0.000	0.000
256	E	1256	VAL	0	0.020	-0.013	33.989	0.083	0.083	0.000	0.000	0.000	0.000
257	E	1257	VAL	0	-0.017	0.004	37.134	0.043	0.043	0.000	0.000	0.000	0.000
258	E	1258	MET	0	0.017	0.005	39.292	0.113	0.113	0.000	0.000	0.000	0.000
259	E	1259	TYR	0	-0.032	-0.002	36.637	0.149	0.149	0.000	0.000	0.000	0.000
260	E	1260	LEU	0	0.045	0.007	34.756	0.058	0.058	0.000	0.000	0.000	0.000
261	E	1261	ILE	0	-0.005	0.003	38.875	0.082	0.082	0.000	0.000	0.000	0.000
262	E	1262	GLN	0	-0.012	-0.001	42.261	-0.029	-0.029	0.000	0.000	0.000	0.000
263	E	1263	GLN	0	-0.074	-0.049	39.384	0.117	0.117	0.000	0.000	0.000	0.000
264	E	1264	GLY	0	-0.025	-0.001	41.604	-0.038	-0.038	0.000	0.000	0.000	0.000
265	E	1265	ALA	0	-0.081	-0.043	38.009	-0.082	-0.082	0.000	0.000	0.000	0.000
266	E	1266	SER	0	0.012	0.011	39.264	0.137	0.137	0.000	0.000	0.000	0.000
267	E	1267	VAL	0	-0.046	-0.032	39.651	-0.158	-0.158	0.000	0.000	0.000	0.000
268	E	1268	GLU	-1	-1.039	-1.022	41.843	-7.100	-7.100	0.000	0.000	0.000	0.000
269	E	1269	ALA	0	-0.003	-0.002	37.875	0.007	0.007	0.000	0.000	0.000	0.000
270	E	1270	VAL	0	0.026	0.011	38.533	-0.014	-0.014	0.000	0.000	0.000	0.000
271	E	1271	ASP	-1	-0.863	-0.937	33.842	-8.967	-8.967	0.000	0.000	0.000	0.000
272	E	1272	ALA	0	-0.016	0.006	32.011	0.095	0.095	0.000	0.000	0.000	0.000
273	E	1273	THR	0	-0.069	-0.033	34.160	0.065	0.065	0.000	0.000	0.000	0.000
274	E	1274	ASP	-1	-0.960	-0.976	36.776	-7.344	-7.344	0.000	0.000	0.000	0.000
275	E	1275	HIS	0	-0.061	-0.018	37.667	0.197	0.197	0.000	0.000	0.000	0.000
276	E	1276	THR	0	0.086	-0.006	38.943	-0.125	-0.125	0.000	0.000	0.000	0.000
277	E	1277	ALA	0	0.014	-0.003	38.404	0.115	0.115	0.000	0.000	0.000	0.000
278	E	1278	ARG	1	1.014	1.024	39.392	6.805	6.805	0.000	0.000	0.000	0.000
279	E	1279	GLN	0	0.039	0.009	41.420	-0.023	-0.023	0.000	0.000	0.000	0.000
280	E	1280	LEU	0	0.006	0.018	35.795	-0.004	-0.004	0.000	0.000	0.000	0.000
281	E	1281	ALA	0	0.062	0.026	39.016	0.004	0.004	0.000	0.000	0.000	0.000
282	E	1282	GLN	0	-0.071	-0.068	40.255	0.052	0.052	0.000	0.000	0.000	0.000
283	E	1283	ALA	0	-0.016	0.019	39.559	0.090	0.090	0.000	0.000	0.000	0.000
284	E	1284	ASN	0	-0.067	-0.019	35.263	0.053	0.053	0.000	0.000	0.000	0.000
285	E	1285	ASN	0	-0.060	-0.032	39.608	0.124	0.124	0.000	0.000	0.000	0.000
286	E	1286	HIS	0	0.010	0.033	37.386	0.051	0.051	0.000	0.000	0.000	0.000
287	E	1287	HIS	0	0.049	0.001	42.492	-0.036	-0.036	0.000	0.000	0.000	0.000
288	E	1288	ASN	0	0.032	0.013	43.894	0.005	0.005	0.000	0.000	0.000	0.000
289	E	1289	ILE	0	-0.011	-0.002	39.450	0.075	0.075	0.000	0.000	0.000	0.000
290	E	1290	VAL	0	-0.019	0.019	43.719	0.045	0.045	0.000	0.000	0.000	0.000
291	E	1291	ASP	-1	-0.875	-0.940	45.770	-6.374	-6.374	0.000	0.000	0.000	0.000
292	E	1292	ILE	0	-0.058	-0.025	44.616	0.106	0.106	0.000	0.000	0.000	0.000
293	E	1293	PHE	0	-0.044	-0.038	40.625	0.004	0.004	0.000	0.000	0.000	0.000
294	E	1294	ASP	-1	-0.925	-0.958	46.784	-6.446	-6.446	0.000	0.000	0.000	0.000
295	E	1295	ARG	1	0.854	0.932	49.818	6.230	6.230	0.000	0.000	0.000	0.000
296	E	1296	CYS	0	-0.064	-0.005	46.827	0.066	0.066	0.000	0.000	0.000	0.000
297	E	1297	ARG	1	0.972	0.987	48.234	6.605	6.605	0.000	0.000	0.000	0.000

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