FMO DATABASE

FMODB ID: VK5M1

Calculation Name: 5VE6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5VE6

Chain ID: A

ChEMBL ID:

UniProt ID: Q86YV5

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	348
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5477752.642435
FMO2-HF: Nuclear repulsion	5336122.797958
FMO2-HF: Total energy	-141629.844478
FMO2-MP2: Total energy	-142031.865175

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:944:ASN)

Summations of interaction energy for fragment #1(A:944:ASN)

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.
-36.87	-36.528	9.282	-4.726	-4.896	0.046

Interaction energy analysis for fragmet #1(A:944:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.002

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	946	SER	0	0.021	0.021	3.020	-2.581	0.047	0.008	-1.167	-1.469	0.000
4	A	947	SER	0	0.013	0.018	4.047	0.608	0.921	0.000	-0.051	-0.261	0.000
5	A	948	LYS	1	0.915	0.954	5.845	0.826	0.826	0.000	0.000	0.000	0.000
6	A	949	GLU	-1	-0.777	-0.887	8.915	0.320	0.320	0.000	0.000	0.000	0.000
7	A	950	GLY	0	0.021	0.026	5.860	0.359	0.359	0.000	0.000	0.000	0.000
8	A	951	THR	0	-0.077	-0.053	4.943	1.623	1.786	-0.001	-0.021	-0.140	0.000
9	A	952	TYR	0	0.037	0.002	6.714	0.425	0.425	0.000	0.000	0.000	0.000
10	A	953	ALA	0	0.039	0.026	8.793	0.067	0.067	0.000	0.000	0.000	0.000
11	A	954	LYS	1	0.897	0.947	1.817	-35.739	-38.501	9.275	-3.487	-3.026	0.046
12	A	955	LEU	0	-0.023	-0.013	7.707	-0.093	-0.093	0.000	0.000	0.000	0.000
13	A	956	GLY	0	0.092	0.057	10.180	-0.251	-0.251	0.000	0.000	0.000	0.000
14	A	957	GLY	0	-0.001	0.003	11.351	-0.217	-0.217	0.000	0.000	0.000	0.000
15	A	958	LEU	0	-0.043	-0.036	8.134	-0.202	-0.202	0.000	0.000	0.000	0.000
16	A	959	TYR	0	0.009	0.004	12.146	-0.198	-0.198	0.000	0.000	0.000	0.000
17	A	960	THR	0	0.000	0.004	15.191	-0.228	-0.228	0.000	0.000	0.000	0.000
18	A	961	GLN	0	0.003	0.016	13.946	-0.237	-0.237	0.000	0.000	0.000	0.000
19	A	962	SER	0	-0.033	-0.060	16.073	-0.093	-0.093	0.000	0.000	0.000	0.000
20	A	963	LEU	0	0.032	0.009	17.673	-0.120	-0.120	0.000	0.000	0.000	0.000
21	A	964	ALA	0	0.025	0.024	19.912	-0.090	-0.090	0.000	0.000	0.000	0.000
22	A	965	ARG	1	0.873	0.925	15.459	-1.397	-1.397	0.000	0.000	0.000	0.000
23	A	966	LEU	0	-0.018	-0.007	21.521	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	967	VAL	0	0.014	0.012	23.700	-0.060	-0.060	0.000	0.000	0.000	0.000
25	A	968	ALA	0	0.048	0.027	24.777	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	969	LYS	1	0.950	0.963	23.451	-0.706	-0.706	0.000	0.000	0.000	0.000
27	A	970	CYS	0	-0.059	-0.030	27.212	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	971	GLU	-1	-0.920	-0.962	29.446	0.398	0.398	0.000	0.000	0.000	0.000
29	A	972	ASP	-1	-0.901	-0.916	30.502	0.378	0.378	0.000	0.000	0.000	0.000
30	A	973	LEU	0	-0.007	-0.008	30.464	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	974	PHE	0	-0.061	-0.039	32.386	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	975	MET	0	-0.053	-0.008	35.520	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	976	GLY	0	-0.080	-0.049	34.663	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	984	PHE	0	-0.060	-0.033	50.955	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	985	ASN	0	-0.026	-0.020	55.014	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	986	GLU	-1	-0.779	-0.905	58.473	0.104	0.104	0.000	0.000	0.000	0.000
37	A	987	ASN	0	-0.018	-0.013	61.520	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	988	ASN	0	0.011	0.006	56.427	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	989	TRP	0	0.066	0.043	58.500	0.004	0.004	0.000	0.000	0.000	0.000
40	A	990	SER	0	-0.013	-0.017	60.663	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	991	LEU	0	-0.047	0.004	56.860	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	992	PHE	0	-0.001	0.008	53.840	0.004	0.004	0.000	0.000	0.000	0.000
43	A	993	LYS	1	0.881	0.941	58.226	-0.121	-0.121	0.000	0.000	0.000	0.000
44	A	994	LEU	0	0.073	0.042	58.304	0.005	0.005	0.000	0.000	0.000	0.000
45	A	995	THR	0	-0.021	-0.012	55.397	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	996	CYS	0	-0.036	-0.018	58.804	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	997	ASN	0	0.035	0.023	61.673	0.001	0.001	0.000	0.000	0.000	0.000
48	A	998	LYS	1	0.890	0.920	61.682	-0.104	-0.104	0.000	0.000	0.000	0.000
49	A	999	PRO	0	0.041	0.042	59.632	0.003	0.003	0.000	0.000	0.000	0.000
50	A	1000	CYS	0	-0.111	-0.058	53.811	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	1001	CYS	0	-0.028	0.002	54.200	0.005	0.005	0.000	0.000	0.000	0.000
52	A	1002	ASP	-1	-0.788	-0.887	56.340	0.110	0.110	0.000	0.000	0.000	0.000
53	A	1003	SER	0	0.022	-0.009	55.472	0.002	0.002	0.000	0.000	0.000	0.000
54	A	1004	GLY	0	-0.021	0.015	57.426	0.000	0.000	0.000	0.000	0.000	0.000
55	A	1005	ASP	-1	-0.794	-0.898	56.187	0.133	0.133	0.000	0.000	0.000	0.000
56	A	1006	ALA	0	-0.015	-0.008	57.183	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	1007	ILE	0	-0.054	-0.008	59.071	0.000	0.000	0.000	0.000	0.000	0.000
58	A	1008	TYR	0	0.039	0.016	53.209	0.004	0.004	0.000	0.000	0.000	0.000
59	A	1009	TYR	0	0.012	-0.012	57.168	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	1010	CYS	0	0.004	0.013	53.813	0.005	0.005	0.000	0.000	0.000	0.000
61	A	1011	ALA	0	-0.024	-0.007	54.400	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	1012	THR	0	0.025	0.016	53.419	0.006	0.006	0.000	0.000	0.000	0.000
63	A	1013	CYS	0	-0.031	-0.004	53.181	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	1014	SER	0	-0.034	-0.034	54.231	0.002	0.002	0.000	0.000	0.000	0.000
65	A	1015	GLU	-1	-0.898	-0.973	52.758	0.142	0.142	0.000	0.000	0.000	0.000
66	A	1016	ASP	-1	-0.855	-0.871	48.469	0.191	0.191	0.000	0.000	0.000	0.000
67	A	1017	PRO	0	0.017	0.017	50.685	0.000	0.000	0.000	0.000	0.000	0.000
68	A	1018	GLY	0	-0.022	-0.022	48.947	0.005	0.005	0.000	0.000	0.000	0.000
69	A	1019	SER	0	-0.078	-0.047	47.267	0.005	0.005	0.000	0.000	0.000	0.000
70	A	1020	THR	0	-0.044	-0.038	48.575	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	1021	TYR	0	-0.032	-0.041	48.834	0.008	0.008	0.000	0.000	0.000	0.000
72	A	1022	ALA	0	-0.018	-0.017	51.400	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	1023	VAL	0	-0.006	-0.005	53.148	0.001	0.001	0.000	0.000	0.000	0.000
74	A	1024	LYS	1	0.841	0.918	53.858	-0.146	-0.146	0.000	0.000	0.000	0.000
75	A	1025	ILE	0	0.020	0.007	56.687	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	1026	CYS	0	-0.015	-0.012	58.484	0.001	0.001	0.000	0.000	0.000	0.000
77	A	1027	LYS	1	0.788	0.872	60.633	-0.112	-0.112	0.000	0.000	0.000	0.000
78	A	1028	ALA	0	0.003	0.017	62.494	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	1029	PRO	0	-0.046	-0.020	64.290	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	1040	SER	0	0.016	0.013	48.255	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	1041	VAL	0	0.007	-0.013	44.613	0.001	0.001	0.000	0.000	0.000	0.000
82	A	1042	PRO	0	-0.043	-0.023	40.312	0.003	0.003	0.000	0.000	0.000	0.000
83	A	1043	VAL	0	-0.008	-0.004	39.334	0.000	0.000	0.000	0.000	0.000	0.000
84	A	1044	HIS	0	0.028	0.016	36.393	0.007	0.007	0.000	0.000	0.000	0.000
85	A	1045	PHE	0	0.055	0.015	36.764	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	1046	ASN	0	-0.071	-0.052	38.560	0.004	0.004	0.000	0.000	0.000	0.000
87	A	1047	ILE	0	0.028	0.015	41.376	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	1048	GLN	0	0.060	0.035	44.004	0.003	0.003	0.000	0.000	0.000	0.000
89	A	1049	GLN	0	0.037	0.023	42.880	0.005	0.005	0.000	0.000	0.000	0.000
90	A	1050	ASP	-1	-0.786	-0.884	46.422	0.162	0.162	0.000	0.000	0.000	0.000
91	A	1051	CYS	0	-0.093	-0.051	48.556	0.009	0.009	0.000	0.000	0.000	0.000
92	A	1052	GLY	0	0.018	0.011	50.517	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	1053	HIS	0	-0.062	-0.027	54.179	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	1054	PHE	0	-0.020	-0.005	57.398	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	1055	VAL	0	0.012	0.008	61.178	0.001	0.001	0.000	0.000	0.000	0.000
96	A	1056	ALA	0	-0.005	-0.003	64.523	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	1057	SER	0	-0.009	-0.021	66.422	0.000	0.000	0.000	0.000	0.000	0.000
98	A	1058	VAL	0	0.001	-0.013	64.914	0.002	0.002	0.000	0.000	0.000	0.000
99	A	1059	PRO	0	0.023	0.005	68.271	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	1060	SER	0	0.026	-0.004	69.036	0.003	0.003	0.000	0.000	0.000	0.000
101	A	1061	SER	0	-0.046	-0.028	69.599	0.002	0.002	0.000	0.000	0.000	0.000
102	A	1062	MET	0	-0.040	-0.012	64.385	0.001	0.001	0.000	0.000	0.000	0.000
103	A	1063	LEU	0	0.039	0.037	64.761	0.004	0.004	0.000	0.000	0.000	0.000
104	A	1064	SER	0	-0.021	-0.001	64.613	0.000	0.000	0.000	0.000	0.000	0.000
105	A	1082	ALA	0	0.009	-0.003	75.617	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	1083	GLN	0	-0.029	-0.003	74.365	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1084	GLU	-1	-0.893	-0.914	71.971	0.087	0.087	0.000	0.000	0.000	0.000
108	A	1085	GLN	0	-0.002	-0.014	69.436	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	1086	ASP	-1	-0.878	-0.920	69.134	0.088	0.088	0.000	0.000	0.000	0.000
110	A	1087	CYS	0	-0.060	-0.027	64.204	0.000	0.000	0.000	0.000	0.000	0.000
111	A	1088	VAL	0	0.044	0.024	59.819	0.000	0.000	0.000	0.000	0.000	0.000
112	A	1089	VAL	0	-0.036	-0.014	59.109	0.002	0.002	0.000	0.000	0.000	0.000
113	A	1090	VAL	0	0.015	-0.003	53.678	0.001	0.001	0.000	0.000	0.000	0.000
114	A	1091	ILE	0	-0.023	-0.004	52.363	0.000	0.000	0.000	0.000	0.000	0.000
115	A	1092	THR	0	0.010	0.004	48.789	0.004	0.004	0.000	0.000	0.000	0.000
116	A	1093	ARG	1	0.924	0.958	44.701	-0.203	-0.203	0.000	0.000	0.000	0.000
117	A	1094	GLU	-1	-0.829	-0.910	43.789	0.218	0.218	0.000	0.000	0.000	0.000
118	A	1095	VAL	0	-0.003	-0.013	47.408	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	1096	PRO	0	-0.018	-0.001	49.187	0.006	0.006	0.000	0.000	0.000	0.000
120	A	1097	HIS	0	0.002	-0.001	49.971	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	1098	GLN	0	-0.003	-0.018	50.943	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	1099	THR	0	0.019	0.008	51.389	0.006	0.006	0.000	0.000	0.000	0.000
123	A	1100	ALA	0	0.018	-0.008	49.134	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1101	SER	0	-0.005	-0.005	50.928	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	1102	ASP	-1	-0.773	-0.857	54.214	0.126	0.126	0.000	0.000	0.000	0.000
126	A	1103	PHE	0	0.033	0.023	47.555	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	1104	VAL	0	-0.018	0.025	51.828	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	1105	ARG	1	0.755	0.855	53.711	-0.124	-0.124	0.000	0.000	0.000	0.000
129	A	1106	ASP	-1	-0.827	-0.894	55.395	0.116	0.116	0.000	0.000	0.000	0.000
130	A	1107	SER	0	-0.078	-0.064	52.009	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	1108	ALA	0	0.004	-0.001	53.914	0.001	0.001	0.000	0.000	0.000	0.000
132	A	1109	ALA	0	0.047	0.012	55.837	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1110	SER	0	-0.018	-0.001	50.847	0.002	0.002	0.000	0.000	0.000	0.000
134	A	1111	HIS	0	-0.037	-0.020	50.184	0.001	0.001	0.000	0.000	0.000	0.000
135	A	1112	GLN	0	-0.009	-0.015	52.079	0.000	0.000	0.000	0.000	0.000	0.000
136	A	1113	ALA	0	-0.033	0.001	53.679	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	1114	GLU	-1	-0.956	-0.980	48.390	0.144	0.144	0.000	0.000	0.000	0.000
138	A	1115	PRO	0	0.024	0.013	48.348	0.009	0.009	0.000	0.000	0.000	0.000
139	A	1116	GLU	-1	-0.850	-0.923	40.951	0.191	0.191	0.000	0.000	0.000	0.000
140	A	1117	ALA	0	0.000	0.004	43.742	0.011	0.011	0.000	0.000	0.000	0.000
141	A	1118	TYR	0	-0.009	-0.027	44.449	0.009	0.009	0.000	0.000	0.000	0.000
142	A	1119	GLU	-1	-0.710	-0.797	45.190	0.155	0.155	0.000	0.000	0.000	0.000
143	A	1120	ARG	1	0.889	0.940	34.877	-0.252	-0.252	0.000	0.000	0.000	0.000
144	A	1121	ARG	1	0.863	0.935	40.586	-0.205	-0.205	0.000	0.000	0.000	0.000
145	A	1122	VAL	0	0.045	0.024	42.979	0.007	0.007	0.000	0.000	0.000	0.000
146	A	1123	CYS	0	-0.044	-0.022	39.544	0.004	0.004	0.000	0.000	0.000	0.000
147	A	1124	PHE	0	0.012	-0.009	35.094	0.015	0.015	0.000	0.000	0.000	0.000
148	A	1125	LEU	0	-0.026	0.001	39.733	0.009	0.009	0.000	0.000	0.000	0.000
149	A	1126	LEU	0	0.049	0.023	42.038	0.002	0.002	0.000	0.000	0.000	0.000
150	A	1127	LEU	0	-0.019	-0.001	34.171	0.005	0.005	0.000	0.000	0.000	0.000
151	A	1128	GLN	0	-0.004	-0.014	38.336	0.014	0.014	0.000	0.000	0.000	0.000
152	A	1129	LEU	0	0.056	0.038	39.713	0.002	0.002	0.000	0.000	0.000	0.000
153	A	1130	CYS	0	-0.052	-0.038	38.881	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	1131	ASN	0	0.010	0.000	34.565	0.010	0.010	0.000	0.000	0.000	0.000
155	A	1132	GLY	0	0.037	0.027	37.948	0.006	0.006	0.000	0.000	0.000	0.000
156	A	1133	LEU	0	0.012	-0.001	41.077	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	1134	GLU	-1	-0.875	-0.937	35.513	0.297	0.297	0.000	0.000	0.000	0.000
158	A	1135	HIS	0	0.008	0.023	36.755	0.006	0.006	0.000	0.000	0.000	0.000
159	A	1136	LEU	0	0.016	0.013	39.335	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	1137	LYS	1	0.767	0.863	41.745	-0.191	-0.191	0.000	0.000	0.000	0.000
161	A	1138	GLU	-1	-0.934	-0.980	35.304	0.297	0.297	0.000	0.000	0.000	0.000
162	A	1139	HIS	1	0.782	0.881	37.501	-0.261	-0.261	0.000	0.000	0.000	0.000
163	A	1140	GLY	0	0.000	0.015	42.525	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	1141	ILE	0	-0.024	0.001	45.430	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	1142	ILE	0	-0.060	-0.032	46.307	0.006	0.006	0.000	0.000	0.000	0.000
166	A	1143	HIS	0	0.032	0.004	48.653	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	1144	ARG	1	0.783	0.877	50.571	-0.123	-0.123	0.000	0.000	0.000	0.000
168	A	1145	ASP	-1	-0.878	-0.932	53.500	0.120	0.120	0.000	0.000	0.000	0.000
169	A	1146	LEU	0	-0.061	-0.019	48.202	0.008	0.008	0.000	0.000	0.000	0.000
170	A	1147	CYS	0	0.038	0.041	52.148	0.001	0.001	0.000	0.000	0.000	0.000
171	A	1148	LEU	0	0.033	-0.003	50.570	0.007	0.007	0.000	0.000	0.000	0.000
172	A	1149	GLU	-1	-0.810	-0.920	52.481	0.132	0.132	0.000	0.000	0.000	0.000
173	A	1150	ASN	0	0.025	0.004	52.376	0.003	0.003	0.000	0.000	0.000	0.000
174	A	1151	LEU	0	-0.071	-0.017	47.211	0.009	0.009	0.000	0.000	0.000	0.000
175	A	1152	LEU	0	0.035	0.020	48.610	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	1153	LEU	0	-0.026	-0.013	46.074	0.012	0.012	0.000	0.000	0.000	0.000
177	A	1154	VAL	0	0.031	0.012	44.888	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	1155	HIS	0	-0.001	-0.001	43.644	0.003	0.003	0.000	0.000	0.000	0.000
179	A	1156	CYS	0	0.007	-0.004	38.785	0.008	0.008	0.000	0.000	0.000	0.000
180	A	1157	THR	0	-0.016	0.009	39.255	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	1158	LEU	0	0.031	0.028	35.140	0.007	0.007	0.000	0.000	0.000	0.000
182	A	1208	GLN	0	-0.054	-0.049	40.309	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1209	LEU	0	-0.036	-0.016	37.662	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	1210	PRO	0	0.014	0.026	41.096	0.009	0.009	0.000	0.000	0.000	0.000
185	A	1211	ARG	1	0.852	0.911	40.647	-0.238	-0.238	0.000	0.000	0.000	0.000
186	A	1212	LEU	0	-0.012	-0.004	41.967	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	1213	ILE	0	-0.036	-0.020	42.841	0.012	0.012	0.000	0.000	0.000	0.000
188	A	1214	ILE	0	-0.032	-0.002	43.908	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	1215	SER	0	-0.016	-0.016	47.085	0.005	0.005	0.000	0.000	0.000	0.000
190	A	1216	ASN	0	-0.053	-0.045	48.404	0.005	0.005	0.000	0.000	0.000	0.000
191	A	1217	PHE	0	0.006	0.002	51.363	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	1239	LEU	0	-0.024	-0.025	63.698	0.000	0.000	0.000	0.000	0.000	0.000
193	A	1240	ALA	0	0.021	0.015	67.229	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	1241	PRO	0	-0.026	-0.010	62.677	0.003	0.003	0.000	0.000	0.000	0.000
195	A	1242	GLU	-1	-0.774	-0.894	58.483	0.107	0.107	0.000	0.000	0.000	0.000
196	A	1243	ILE	0	-0.016	0.006	61.354	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	1244	VAL	0	-0.009	0.006	55.875	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1245	SER	0	0.001	-0.026	55.099	0.004	0.004	0.000	0.000	0.000	0.000
199	A	1246	ALA	0	0.061	0.007	51.700	0.004	0.004	0.000	0.000	0.000	0.000
200	A	1247	SER	0	-0.037	-0.014	50.174	0.008	0.008	0.000	0.000	0.000	0.000
201	A	1248	GLN	0	0.071	0.050	50.192	0.004	0.004	0.000	0.000	0.000	0.000
202	A	1249	TYR	0	0.046	0.017	51.368	0.006	0.006	0.000	0.000	0.000	0.000
203	A	1250	ARG	1	0.832	0.918	42.598	-0.182	-0.182	0.000	0.000	0.000	0.000
204	A	1251	LYS	1	0.766	0.879	43.860	-0.147	-0.147	0.000	0.000	0.000	0.000
205	A	1252	PHE	0	0.070	0.035	47.903	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	1253	ASP	-1	-0.767	-0.871	45.890	0.171	0.171	0.000	0.000	0.000	0.000
207	A	1254	GLU	-1	-0.795	-0.878	43.451	0.187	0.187	0.000	0.000	0.000	0.000
208	A	1255	PHE	0	0.013	0.012	46.498	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1256	GLN	0	0.034	-0.004	50.084	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	1257	THR	0	-0.022	-0.029	44.374	0.002	0.002	0.000	0.000	0.000	0.000
211	A	1258	GLY	0	-0.017	-0.023	47.847	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1259	ILE	0	-0.003	0.005	48.921	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	1260	LEU	0	0.015	0.006	48.966	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1261	ILE	0	-0.055	-0.019	45.120	0.002	0.002	0.000	0.000	0.000	0.000
215	A	1262	TYR	0	-0.033	-0.041	48.811	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1263	GLU	-1	-0.846	-0.917	52.271	0.123	0.123	0.000	0.000	0.000	0.000
217	A	1264	LEU	0	-0.020	-0.018	46.841	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1265	LEU	0	-0.058	-0.004	47.359	0.003	0.003	0.000	0.000	0.000	0.000
219	A	1266	HIS	1	0.795	0.883	51.316	-0.135	-0.135	0.000	0.000	0.000	0.000
220	A	1267	GLN	0	-0.058	-0.024	53.692	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	1268	PRO	0	0.019	0.007	55.968	0.003	0.003	0.000	0.000	0.000	0.000
222	A	1269	ASN	0	0.091	0.018	56.378	0.003	0.003	0.000	0.000	0.000	0.000
223	A	1270	PRO	0	-0.029	-0.018	54.594	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	1271	PHE	0	-0.007	0.001	54.882	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	1272	GLU	-1	-0.810	-0.884	59.994	0.096	0.096	0.000	0.000	0.000	0.000
226	A	1273	VAL	0	-0.066	-0.019	61.570	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	1274	ARG	1	0.877	0.924	58.388	-0.093	-0.093	0.000	0.000	0.000	0.000
228	A	1275	ALA	0	0.027	0.014	62.780	0.002	0.002	0.000	0.000	0.000	0.000
229	A	1276	GLN	0	0.040	0.008	63.251	0.002	0.002	0.000	0.000	0.000	0.000
230	A	1277	LEU	0	0.008	-0.001	57.636	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1278	ARG	1	0.831	0.912	60.751	-0.081	-0.081	0.000	0.000	0.000	0.000
232	A	1279	GLU	-1	-0.886	-0.917	63.449	0.069	0.069	0.000	0.000	0.000	0.000
233	A	1280	ARG	1	0.755	0.859	63.367	-0.071	-0.071	0.000	0.000	0.000	0.000
234	A	1281	ASP	-1	-0.919	-0.947	58.535	0.091	0.091	0.000	0.000	0.000	0.000
235	A	1282	TYR	0	-0.054	-0.038	53.768	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	1283	ARG	1	0.773	0.859	49.249	-0.103	-0.103	0.000	0.000	0.000	0.000
237	A	1284	GLN	0	-0.007	-0.030	46.991	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	1285	GLU	-1	-0.838	-0.926	52.470	0.098	0.098	0.000	0.000	0.000	0.000
239	A	1286	ASP	-1	-0.854	-0.908	54.576	0.082	0.082	0.000	0.000	0.000	0.000
240	A	1287	LEU	0	-0.029	0.008	51.958	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	1288	PRO	0	-0.053	-0.015	55.587	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	1289	PRO	0	0.012	0.011	53.055	0.005	0.005	0.000	0.000	0.000	0.000
243	A	1290	LEU	0	0.018	0.007	48.718	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1291	PRO	0	-0.026	-0.003	52.578	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	1292	ALA	0	-0.013	-0.021	49.782	0.006	0.006	0.000	0.000	0.000	0.000
246	A	1293	LEU	0	-0.007	-0.004	49.455	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	1294	SER	0	-0.023	-0.039	45.069	0.005	0.005	0.000	0.000	0.000	0.000
248	A	1295	LEU	0	-0.009	-0.009	39.771	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	1296	TYR	0	-0.079	-0.055	38.446	0.012	0.012	0.000	0.000	0.000	0.000
250	A	1297	SER	0	0.043	0.005	42.941	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	1298	PRO	0	0.026	0.005	44.805	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	1299	GLY	0	-0.014	-0.003	42.119	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	1300	LEU	0	0.018	-0.007	43.047	0.004	0.004	0.000	0.000	0.000	0.000
254	A	1301	GLN	0	0.046	0.036	44.926	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	1302	GLN	0	-0.021	-0.003	43.003	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	1303	LEU	0	-0.028	-0.017	41.012	0.001	0.001	0.000	0.000	0.000	0.000
257	A	1304	ALA	0	0.044	0.015	44.033	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1305	HIS	0	0.023	-0.013	47.579	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	1306	LEU	0	-0.092	-0.028	42.106	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	1307	LEU	0	-0.049	-0.017	43.521	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1308	LEU	0	0.017	0.029	46.798	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	1309	GLU	-1	-0.759	-0.858	48.522	0.105	0.105	0.000	0.000	0.000	0.000
263	A	1310	ALA	0	0.055	0.065	50.825	0.003	0.003	0.000	0.000	0.000	0.000
264	A	1311	ASP	-1	-0.779	-0.884	50.344	0.117	0.117	0.000	0.000	0.000	0.000
265	A	1312	PRO	0	0.005	-0.008	50.155	0.006	0.006	0.000	0.000	0.000	0.000
266	A	1313	ILE	0	-0.034	-0.008	47.022	0.009	0.009	0.000	0.000	0.000	0.000
267	A	1314	LYS	1	0.813	0.866	45.837	-0.104	-0.104	0.000	0.000	0.000	0.000
268	A	1315	ARG	1	0.776	0.915	45.507	-0.131	-0.131	0.000	0.000	0.000	0.000
269	A	1316	ILE	0	0.016	0.017	40.443	0.007	0.007	0.000	0.000	0.000	0.000
270	A	1317	ARG	1	0.878	0.899	35.554	-0.239	-0.239	0.000	0.000	0.000	0.000
271	A	1318	ILE	0	0.064	0.014	39.639	0.007	0.007	0.000	0.000	0.000	0.000
272	A	1319	GLY	0	0.108	0.061	36.575	0.008	0.008	0.000	0.000	0.000	0.000
273	A	1320	GLU	-1	-0.850	-0.877	35.424	0.263	0.263	0.000	0.000	0.000	0.000
274	A	1321	ALA	0	0.015	0.015	37.007	0.005	0.005	0.000	0.000	0.000	0.000
275	A	1322	LYS	1	0.879	0.935	32.828	-0.337	-0.337	0.000	0.000	0.000	0.000
276	A	1323	ARG	1	0.838	0.895	30.824	-0.288	-0.288	0.000	0.000	0.000	0.000
277	A	1324	VAL	0	-0.017	-0.013	33.878	0.007	0.007	0.000	0.000	0.000	0.000
278	A	1325	LEU	0	0.036	0.017	36.568	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	1326	GLN	0	0.017	0.005	30.714	0.001	0.001	0.000	0.000	0.000	0.000
280	A	1327	CYS	0	-0.073	-0.033	32.665	0.009	0.009	0.000	0.000	0.000	0.000
281	A	1328	LEU	0	-0.034	-0.014	33.660	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	1329	LEU	0	0.001	0.024	34.662	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	1330	TRP	0	-0.011	-0.012	30.343	0.006	0.006	0.000	0.000	0.000	0.000
284	A	1331	GLY	0	0.031	0.019	30.321	0.024	0.024	0.000	0.000	0.000	0.000
285	A	1332	PRO	0	-0.039	-0.014	28.407	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	1333	ARG	1	0.946	0.974	30.995	-0.240	-0.240	0.000	0.000	0.000	0.000
287	A	1334	ARG	1	0.889	0.952	34.262	-0.145	-0.145	0.000	0.000	0.000	0.000
288	A	1335	GLU	-1	-0.868	-0.934	32.010	0.174	0.174	0.000	0.000	0.000	0.000
289	A	1346	ALA	0	0.065	0.018	24.791	0.003	0.003	0.000	0.000	0.000	0.000
290	A	1347	LEU	0	0.019	0.010	24.837	0.019	0.019	0.000	0.000	0.000	0.000
291	A	1348	CYS	0	0.019	-0.009	23.583	0.017	0.017	0.000	0.000	0.000	0.000
292	A	1349	GLY	0	0.032	0.034	20.851	0.049	0.049	0.000	0.000	0.000	0.000
293	A	1350	THR	0	0.017	-0.004	21.314	0.038	0.038	0.000	0.000	0.000	0.000
294	A	1351	LEU	0	-0.004	0.003	23.791	0.027	0.027	0.000	0.000	0.000	0.000
295	A	1352	HIS	0	0.052	0.022	18.744	0.051	0.051	0.000	0.000	0.000	0.000
296	A	1353	ASN	0	-0.013	-0.002	18.714	0.113	0.113	0.000	0.000	0.000	0.000
297	A	1354	TRP	0	0.010	0.011	20.440	0.045	0.045	0.000	0.000	0.000	0.000
298	A	1355	ILE	0	0.007	0.002	20.394	0.006	0.006	0.000	0.000	0.000	0.000
299	A	1356	ASP	-1	-0.817	-0.908	15.718	1.171	1.171	0.000	0.000	0.000	0.000
300	A	1357	MET	0	-0.041	-0.012	18.833	0.035	0.035	0.000	0.000	0.000	0.000
301	A	1358	LYS	1	0.881	0.941	20.847	-0.415	-0.415	0.000	0.000	0.000	0.000
302	A	1359	ARG	1	0.835	0.917	18.027	-0.917	-0.917	0.000	0.000	0.000	0.000
303	A	1360	ALA	0	0.015	0.009	17.904	0.018	0.018	0.000	0.000	0.000	0.000
304	A	1361	LEU	0	0.007	-0.001	19.425	-0.026	-0.026	0.000	0.000	0.000	0.000
305	A	1362	MET	0	-0.024	-0.001	22.841	-0.044	-0.044	0.000	0.000	0.000	0.000
306	A	1363	MET	0	0.002	0.028	16.987	-0.020	-0.020	0.000	0.000	0.000	0.000
307	A	1364	MET	0	-0.013	0.005	21.332	-0.034	-0.034	0.000	0.000	0.000	0.000
308	A	1365	LYS	1	0.926	0.955	22.815	-0.429	-0.429	0.000	0.000	0.000	0.000
309	A	1366	PHE	0	0.035	-0.001	23.752	-0.030	-0.030	0.000	0.000	0.000	0.000
310	A	1367	ALA	0	-0.026	-0.010	21.852	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	1368	GLU	-1	-0.848	-0.913	23.942	0.340	0.340	0.000	0.000	0.000	0.000
312	A	1369	LYS	1	0.702	0.814	27.329	-0.399	-0.399	0.000	0.000	0.000	0.000
313	A	1370	ALA	0	-0.009	0.023	25.793	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	1371	VAL	0	-0.040	-0.020	26.718	-0.021	-0.021	0.000	0.000	0.000	0.000
315	A	1372	ASP	-1	-0.754	-0.860	29.453	0.251	0.251	0.000	0.000	0.000	0.000
316	A	1373	ARG	1	0.829	0.892	30.141	-0.337	-0.337	0.000	0.000	0.000	0.000
317	A	1374	ARG	1	0.880	0.939	35.642	-0.257	-0.257	0.000	0.000	0.000	0.000
318	A	1375	ARG	1	0.779	0.875	30.750	-0.327	-0.327	0.000	0.000	0.000	0.000
319	A	1376	GLY	0	0.063	0.039	32.766	0.022	0.022	0.000	0.000	0.000	0.000
320	A	1377	VAL	0	-0.002	-0.008	29.626	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1378	GLU	-1	-0.846	-0.905	32.293	0.286	0.286	0.000	0.000	0.000	0.000
322	A	1379	LEU	0	0.017	0.012	33.091	0.025	0.025	0.000	0.000	0.000	0.000
323	A	1380	GLU	-1	-0.833	-0.927	33.976	0.278	0.278	0.000	0.000	0.000	0.000
324	A	1381	ASP	-1	-0.788	-0.868	29.305	0.413	0.413	0.000	0.000	0.000	0.000
325	A	1382	TRP	0	0.001	0.006	28.834	0.028	0.028	0.000	0.000	0.000	0.000
326	A	1383	LEU	0	0.055	0.029	29.517	0.024	0.024	0.000	0.000	0.000	0.000
327	A	1384	CYS	0	-0.013	0.003	27.493	0.005	0.005	0.000	0.000	0.000	0.000
328	A	1385	CYS	0	-0.059	-0.037	25.442	0.043	0.043	0.000	0.000	0.000	0.000
329	A	1386	GLN	0	0.054	0.019	25.363	0.031	0.031	0.000	0.000	0.000	0.000
330	A	1387	TYR	0	-0.008	0.015	26.939	0.012	0.012	0.000	0.000	0.000	0.000
331	A	1388	LEU	0	-0.005	-0.021	23.200	0.016	0.016	0.000	0.000	0.000	0.000
332	A	1389	ALA	0	-0.016	-0.008	21.862	0.072	0.072	0.000	0.000	0.000	0.000
333	A	1390	SER	0	-0.056	-0.032	22.445	0.026	0.026	0.000	0.000	0.000	0.000
334	A	1391	ALA	0	-0.047	-0.008	23.890	-0.037	-0.037	0.000	0.000	0.000	0.000
335	A	1392	GLU	-1	-0.877	-0.937	22.926	0.557	0.557	0.000	0.000	0.000	0.000
336	A	1393	PRO	0	-0.015	-0.019	22.514	-0.047	-0.047	0.000	0.000	0.000	0.000
337	A	1394	GLY	0	0.042	0.020	25.446	-0.039	-0.039	0.000	0.000	0.000	0.000
338	A	1395	ALA	0	0.046	0.027	27.708	-0.029	-0.029	0.000	0.000	0.000	0.000
339	A	1396	LEU	0	-0.017	0.002	26.236	-0.025	-0.025	0.000	0.000	0.000	0.000
340	A	1397	LEU	0	0.003	-0.017	28.380	-0.028	-0.028	0.000	0.000	0.000	0.000
341	A	1398	GLN	0	0.036	0.026	31.341	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	1399	SER	0	0.052	0.017	32.545	-0.018	-0.018	0.000	0.000	0.000	0.000
343	A	1400	LEU	0	-0.024	-0.019	30.949	-0.015	-0.015	0.000	0.000	0.000	0.000
344	A	1401	LYS	1	0.809	0.895	34.558	-0.194	-0.194	0.000	0.000	0.000	0.000
345	A	1402	LEU	0	0.046	0.040	37.204	-0.011	-0.011	0.000	0.000	0.000	0.000
346	A	1403	LEU	0	0.012	-0.005	36.559	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	1404	GLN	0	-0.002	0.010	39.916	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	1405	LEU	0	-0.062	-0.012	36.383	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:944:ASN)