FMO DATABASE

FMODB ID: YNZ32

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	OptHSide
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	-5464970.343304
FMO2-HF: Nuclear repulsion	5323341.226689
FMO2-HF: Total energy	-141629.116615
FMO2-MP2: Total energy	-142031.112297

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.
-36.047	-36.116	10.163	-5.03	-5.064	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 : 0.032 / q_NPA : 0.005

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	0.023	0.023	3.029	-2.428	0.699	-0.004	-1.345	-1.779	-0.001
4	A	947	SER	0	0.011	0.018	4.578	1.118	1.302	-0.001	-0.015	-0.168	0.000
5	A	948	LYS	1	0.944	0.951	6.607	0.448	0.448	0.000	0.000	0.000	0.000
6	A	949	GLU	-1	-0.788	-0.889	9.653	0.427	0.427	0.000	0.000	0.000	0.000
7	A	950	GLY	0	0.022	0.027	6.392	0.284	0.284	0.000	0.000	0.000	0.000
8	A	951	THR	0	-0.059	-0.032	5.263	1.708	1.708	0.000	0.000	0.000	0.000
9	A	952	TYR	0	0.023	-0.012	6.931	0.523	0.523	0.000	0.000	0.000	0.000
10	A	953	ALA	0	0.022	0.026	9.266	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	954	LYS	1	0.901	0.950	1.793	-35.384	-38.764	10.168	-3.670	-3.117	0.047
12	A	955	LEU	0	-0.036	-0.023	7.656	-0.107	-0.107	0.000	0.000	0.000	0.000
13	A	956	GLY	0	0.071	0.043	10.277	-0.201	-0.201	0.000	0.000	0.000	0.000
14	A	957	GLY	0	0.004	0.008	11.239	-0.241	-0.241	0.000	0.000	0.000	0.000
15	A	958	LEU	0	-0.039	-0.043	8.375	-0.187	-0.187	0.000	0.000	0.000	0.000
16	A	959	TYR	0	0.015	0.014	12.425	-0.182	-0.182	0.000	0.000	0.000	0.000
17	A	960	THR	0	0.020	0.014	15.404	-0.202	-0.202	0.000	0.000	0.000	0.000
18	A	961	GLN	0	-0.009	0.015	13.760	-0.249	-0.249	0.000	0.000	0.000	0.000
19	A	962	SER	0	-0.024	-0.058	16.018	-0.106	-0.106	0.000	0.000	0.000	0.000
20	A	963	LEU	0	0.042	0.013	17.885	-0.122	-0.122	0.000	0.000	0.000	0.000
21	A	964	ALA	0	0.026	0.025	19.814	-0.094	-0.094	0.000	0.000	0.000	0.000
22	A	965	ARG	1	0.889	0.933	15.401	-1.332	-1.332	0.000	0.000	0.000	0.000
23	A	966	LEU	0	-0.026	-0.019	21.626	-0.060	-0.060	0.000	0.000	0.000	0.000
24	A	967	VAL	0	0.016	0.017	23.772	-0.060	-0.060	0.000	0.000	0.000	0.000
25	A	968	ALA	0	0.029	0.019	24.722	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	969	LYS	1	0.958	0.971	23.348	-0.671	-0.671	0.000	0.000	0.000	0.000
27	A	970	CYS	0	-0.056	-0.031	27.231	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	971	GLU	-1	-0.937	-0.971	29.430	0.390	0.390	0.000	0.000	0.000	0.000
29	A	972	ASP	-1	-0.980	-0.988	30.316	0.368	0.368	0.000	0.000	0.000	0.000
30	A	973	LEU	0	-0.055	-0.026	30.412	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	974	PHE	0	-0.040	-0.028	32.669	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	975	MET	0	-0.039	0.009	35.302	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	976	GLY	0	0.015	0.020	35.815	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	984	PHE	0	-0.048	-0.027	51.227	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	985	ASN	0	-0.024	-0.022	55.249	0.000	0.000	0.000	0.000	0.000	0.000
36	A	986	GLU	-1	-0.795	-0.914	58.669	0.102	0.102	0.000	0.000	0.000	0.000
37	A	987	ASN	0	-0.022	-0.012	61.694	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	988	ASN	0	-0.002	-0.007	56.939	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	989	TRP	0	0.075	0.045	58.540	0.004	0.004	0.000	0.000	0.000	0.000
40	A	990	SER	0	0.010	0.004	60.869	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	991	LEU	0	-0.055	-0.012	56.340	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	992	PHE	0	-0.001	0.009	53.989	0.003	0.003	0.000	0.000	0.000	0.000
43	A	993	LYS	1	0.911	0.950	58.434	-0.112	-0.112	0.000	0.000	0.000	0.000
44	A	994	LEU	0	0.045	0.032	58.728	0.004	0.004	0.000	0.000	0.000	0.000
45	A	995	THR	0	-0.019	-0.007	55.835	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	996	CYS	0	-0.034	-0.006	59.267	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	997	ASN	0	0.045	0.018	61.818	0.001	0.001	0.000	0.000	0.000	0.000
48	A	998	LYS	1	0.891	0.935	61.861	-0.097	-0.097	0.000	0.000	0.000	0.000
49	A	999	PRO	0	0.062	0.043	59.999	0.003	0.003	0.000	0.000	0.000	0.000
50	A	1000	CYS	0	-0.105	-0.056	54.070	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	1001	CYS	0	-0.040	-0.001	54.429	0.004	0.004	0.000	0.000	0.000	0.000
52	A	1002	ASP	-1	-0.780	-0.889	56.548	0.109	0.109	0.000	0.000	0.000	0.000
53	A	1003	SER	0	0.067	0.033	55.565	0.000	0.000	0.000	0.000	0.000	0.000
54	A	1004	GLY	0	-0.030	0.016	57.519	0.001	0.001	0.000	0.000	0.000	0.000
55	A	1005	ASP	-1	-0.879	-0.948	56.628	0.128	0.128	0.000	0.000	0.000	0.000
56	A	1006	ALA	0	-0.019	-0.023	57.109	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	1007	ILE	0	-0.046	-0.002	58.856	0.001	0.001	0.000	0.000	0.000	0.000
58	A	1008	TYR	0	0.033	0.005	53.176	0.003	0.003	0.000	0.000	0.000	0.000
59	A	1009	TYR	0	0.005	-0.022	57.244	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	1010	CYS	0	-0.014	0.012	54.006	0.005	0.005	0.000	0.000	0.000	0.000
61	A	1011	ALA	0	-0.020	-0.012	54.671	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	1012	THR	0	0.020	0.009	53.894	0.005	0.005	0.000	0.000	0.000	0.000
63	A	1013	CYS	0	-0.012	0.006	52.897	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	1014	SER	0	-0.037	-0.029	54.116	0.002	0.002	0.000	0.000	0.000	0.000
65	A	1015	GLU	-1	-0.937	-0.985	52.574	0.138	0.138	0.000	0.000	0.000	0.000
66	A	1016	ASP	-1	-0.871	-0.890	48.428	0.181	0.181	0.000	0.000	0.000	0.000
67	A	1017	PRO	0	0.024	0.020	50.627	0.000	0.000	0.000	0.000	0.000	0.000
68	A	1018	GLY	0	-0.019	-0.019	48.599	0.005	0.005	0.000	0.000	0.000	0.000
69	A	1019	SER	0	-0.071	-0.039	46.938	0.004	0.004	0.000	0.000	0.000	0.000
70	A	1020	THR	0	-0.043	-0.029	48.581	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	1021	TYR	0	-0.027	-0.049	48.733	0.008	0.008	0.000	0.000	0.000	0.000
72	A	1022	ALA	0	-0.018	-0.015	51.612	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	1023	VAL	0	-0.013	-0.012	53.167	0.002	0.002	0.000	0.000	0.000	0.000
74	A	1024	LYS	1	0.859	0.937	53.958	-0.145	-0.145	0.000	0.000	0.000	0.000
75	A	1025	ILE	0	0.002	0.003	56.714	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	1026	CYS	0	-0.019	-0.016	58.703	0.001	0.001	0.000	0.000	0.000	0.000
77	A	1027	LYS	1	0.839	0.904	60.821	-0.110	-0.110	0.000	0.000	0.000	0.000
78	A	1028	ALA	0	-0.018	0.007	62.517	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	1029	PRO	0	-0.016	-0.003	64.366	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	1040	SER	0	0.037	0.024	47.740	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	1041	VAL	0	-0.029	-0.027	44.365	0.003	0.003	0.000	0.000	0.000	0.000
82	A	1042	PRO	0	-0.025	-0.013	40.133	0.001	0.001	0.000	0.000	0.000	0.000
83	A	1043	VAL	0	-0.022	-0.015	39.197	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	1044	HIS	0	0.045	0.021	36.207	0.006	0.006	0.000	0.000	0.000	0.000
85	A	1045	PHE	0	0.069	0.019	36.777	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	1046	ASN	0	-0.073	-0.055	38.507	0.004	0.004	0.000	0.000	0.000	0.000
87	A	1047	ILE	0	0.007	0.007	41.254	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	1048	GLN	0	0.051	0.043	43.694	0.002	0.002	0.000	0.000	0.000	0.000
89	A	1049	GLN	0	0.028	0.012	42.819	0.007	0.007	0.000	0.000	0.000	0.000
90	A	1050	ASP	-1	-0.818	-0.911	46.688	0.159	0.159	0.000	0.000	0.000	0.000
91	A	1051	CYS	0	-0.092	-0.049	49.111	0.007	0.007	0.000	0.000	0.000	0.000
92	A	1052	GLY	0	0.021	0.009	50.760	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	1053	HIS	0	-0.061	-0.030	54.259	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	1054	PHE	0	-0.012	-0.005	57.510	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	1055	VAL	0	0.022	0.019	61.282	0.002	0.002	0.000	0.000	0.000	0.000
96	A	1056	ALA	0	-0.013	0.007	64.140	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	1057	SER	0	0.000	-0.018	66.049	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	1058	VAL	0	-0.019	-0.023	65.014	0.001	0.001	0.000	0.000	0.000	0.000
99	A	1059	PRO	0	0.047	0.016	68.318	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	1060	SER	0	0.034	0.003	69.187	0.003	0.003	0.000	0.000	0.000	0.000
101	A	1061	SER	0	-0.055	-0.026	69.872	0.002	0.002	0.000	0.000	0.000	0.000
102	A	1062	MET	0	-0.032	-0.012	64.249	0.001	0.001	0.000	0.000	0.000	0.000
103	A	1063	LEU	0	0.018	0.031	64.877	0.004	0.004	0.000	0.000	0.000	0.000
104	A	1064	SER	0	-0.014	-0.004	65.008	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1082	ALA	0	0.014	-0.002	76.328	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	1083	GLN	0	-0.034	-0.018	74.438	0.000	0.000	0.000	0.000	0.000	0.000
107	A	1084	GLU	-1	-0.890	-0.922	72.337	0.084	0.084	0.000	0.000	0.000	0.000
108	A	1085	GLN	0	-0.017	-0.015	69.667	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	1086	ASP	-1	-0.882	-0.924	68.949	0.087	0.087	0.000	0.000	0.000	0.000
110	A	1087	CYS	0	-0.061	-0.022	64.165	0.000	0.000	0.000	0.000	0.000	0.000
111	A	1088	VAL	0	0.045	0.018	59.651	0.001	0.001	0.000	0.000	0.000	0.000
112	A	1089	VAL	0	-0.024	-0.010	59.162	0.002	0.002	0.000	0.000	0.000	0.000
113	A	1090	VAL	0	0.003	-0.010	53.646	0.001	0.001	0.000	0.000	0.000	0.000
114	A	1091	ILE	0	-0.016	0.008	52.257	0.000	0.000	0.000	0.000	0.000	0.000
115	A	1092	THR	0	0.008	0.003	49.113	0.004	0.004	0.000	0.000	0.000	0.000
116	A	1093	ARG	1	0.975	0.991	44.749	-0.196	-0.196	0.000	0.000	0.000	0.000
117	A	1094	GLU	-1	-0.860	-0.914	43.848	0.215	0.215	0.000	0.000	0.000	0.000
118	A	1095	VAL	0	-0.002	-0.016	47.436	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	1096	PRO	0	-0.015	0.001	49.206	0.005	0.005	0.000	0.000	0.000	0.000
120	A	1097	HIS	0	-0.009	-0.005	49.929	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	1098	GLN	0	0.004	-0.023	51.109	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	1099	THR	0	0.029	0.005	51.396	0.007	0.007	0.000	0.000	0.000	0.000
123	A	1100	ALA	0	0.018	-0.002	49.538	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1101	SER	0	0.014	0.011	51.246	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	1102	ASP	-1	-0.784	-0.863	54.535	0.123	0.123	0.000	0.000	0.000	0.000
126	A	1103	PHE	0	0.026	0.014	48.196	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	1104	VAL	0	-0.029	0.012	51.917	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	1105	ARG	1	0.774	0.871	53.908	-0.120	-0.120	0.000	0.000	0.000	0.000
129	A	1106	ASP	-1	-0.849	-0.896	55.627	0.111	0.111	0.000	0.000	0.000	0.000
130	A	1107	SER	0	-0.059	-0.059	52.299	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	1108	ALA	0	0.008	0.001	53.937	0.002	0.002	0.000	0.000	0.000	0.000
132	A	1109	ALA	0	0.037	0.011	55.953	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1110	SER	0	-0.003	0.003	51.329	0.002	0.002	0.000	0.000	0.000	0.000
134	A	1111	HIS	0	-0.034	-0.008	50.432	0.001	0.001	0.000	0.000	0.000	0.000
135	A	1112	GLN	0	-0.014	-0.020	52.323	0.000	0.000	0.000	0.000	0.000	0.000
136	A	1113	ALA	0	-0.042	-0.011	53.993	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	1114	GLU	-1	-0.966	-0.984	48.740	0.136	0.136	0.000	0.000	0.000	0.000
138	A	1115	PRO	0	0.035	0.014	49.026	0.008	0.008	0.000	0.000	0.000	0.000
139	A	1116	GLU	-1	-0.885	-0.956	41.401	0.184	0.184	0.000	0.000	0.000	0.000
140	A	1117	ALA	0	0.014	0.006	44.007	0.011	0.011	0.000	0.000	0.000	0.000
141	A	1118	TYR	0	-0.015	-0.027	44.638	0.009	0.009	0.000	0.000	0.000	0.000
142	A	1119	GLU	-1	-0.717	-0.822	45.562	0.154	0.154	0.000	0.000	0.000	0.000
143	A	1120	ARG	1	0.898	0.951	35.066	-0.244	-0.244	0.000	0.000	0.000	0.000
144	A	1121	ARG	1	0.910	0.964	41.261	-0.186	-0.186	0.000	0.000	0.000	0.000
145	A	1122	VAL	0	0.030	0.014	43.187	0.008	0.008	0.000	0.000	0.000	0.000
146	A	1123	CYS	0	-0.029	-0.012	39.701	0.004	0.004	0.000	0.000	0.000	0.000
147	A	1124	PHE	0	0.006	-0.005	35.360	0.016	0.016	0.000	0.000	0.000	0.000
148	A	1125	LEU	0	-0.025	-0.003	39.911	0.010	0.010	0.000	0.000	0.000	0.000
149	A	1126	LEU	0	0.048	0.022	42.189	0.004	0.004	0.000	0.000	0.000	0.000
150	A	1127	LEU	0	-0.011	0.003	34.296	0.007	0.007	0.000	0.000	0.000	0.000
151	A	1128	GLN	0	-0.008	-0.016	38.312	0.012	0.012	0.000	0.000	0.000	0.000
152	A	1129	LEU	0	0.050	0.030	39.543	0.003	0.003	0.000	0.000	0.000	0.000
153	A	1130	CYS	0	-0.044	-0.031	38.842	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	1131	ASN	0	0.007	-0.003	34.875	0.014	0.014	0.000	0.000	0.000	0.000
155	A	1132	GLY	0	0.040	0.029	37.895	0.005	0.005	0.000	0.000	0.000	0.000
156	A	1133	LEU	0	0.027	0.007	40.967	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	1134	GLU	-1	-0.878	-0.936	35.662	0.309	0.309	0.000	0.000	0.000	0.000
158	A	1135	HIS	0	0.004	0.016	36.836	0.010	0.010	0.000	0.000	0.000	0.000
159	A	1136	LEU	0	0.005	0.013	39.286	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	1137	LYS	1	0.774	0.860	41.707	-0.203	-0.203	0.000	0.000	0.000	0.000
161	A	1138	GLU	-1	-0.947	-0.974	35.486	0.307	0.307	0.000	0.000	0.000	0.000
162	A	1139	HIS	1	0.793	0.889	37.562	-0.269	-0.269	0.000	0.000	0.000	0.000
163	A	1140	GLY	0	-0.017	0.008	42.579	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	1141	ILE	0	-0.002	0.004	45.465	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	1142	ILE	0	-0.063	-0.029	46.500	0.007	0.007	0.000	0.000	0.000	0.000
166	A	1143	HIS	0	0.023	-0.003	48.726	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	1144	ARG	1	0.819	0.896	50.676	-0.129	-0.129	0.000	0.000	0.000	0.000
168	A	1145	ASP	-1	-0.886	-0.935	53.892	0.124	0.124	0.000	0.000	0.000	0.000
169	A	1146	LEU	0	-0.097	-0.030	48.038	0.005	0.005	0.000	0.000	0.000	0.000
170	A	1147	CYS	0	0.043	0.025	52.060	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	1148	LEU	0	0.025	-0.002	50.974	0.007	0.007	0.000	0.000	0.000	0.000
172	A	1149	GLU	-1	-0.823	-0.922	52.810	0.132	0.132	0.000	0.000	0.000	0.000
173	A	1150	ASN	0	0.018	-0.006	52.495	0.001	0.001	0.000	0.000	0.000	0.000
174	A	1151	LEU	0	-0.073	-0.020	47.253	0.010	0.010	0.000	0.000	0.000	0.000
175	A	1152	LEU	0	0.014	-0.002	48.651	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	1153	LEU	0	-0.034	-0.017	46.214	0.012	0.012	0.000	0.000	0.000	0.000
177	A	1154	VAL	0	0.037	0.010	44.860	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	1155	HIS	0	0.011	0.009	44.030	0.005	0.005	0.000	0.000	0.000	0.000
179	A	1156	CYS	0	0.000	-0.006	38.980	0.009	0.009	0.000	0.000	0.000	0.000
180	A	1157	THR	0	-0.012	0.012	39.664	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	1158	LEU	0	0.037	0.029	35.492	0.005	0.005	0.000	0.000	0.000	0.000
182	A	1208	GLN	0	-0.039	-0.039	40.889	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	1209	LEU	0	-0.012	-0.011	37.947	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	1210	PRO	0	-0.018	0.009	41.365	0.008	0.008	0.000	0.000	0.000	0.000
185	A	1211	ARG	1	0.864	0.909	40.809	-0.231	-0.231	0.000	0.000	0.000	0.000
186	A	1212	LEU	0	-0.035	-0.007	41.901	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	1213	ILE	0	0.009	0.003	42.791	0.012	0.012	0.000	0.000	0.000	0.000
188	A	1214	ILE	0	-0.035	-0.007	43.813	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	1215	SER	0	-0.010	0.007	47.022	0.004	0.004	0.000	0.000	0.000	0.000
190	A	1216	ASN	0	-0.040	-0.042	48.431	0.004	0.004	0.000	0.000	0.000	0.000
191	A	1217	PHE	0	-0.001	0.002	51.222	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	1239	LEU	0	-0.025	-0.025	63.700	0.000	0.000	0.000	0.000	0.000	0.000
193	A	1240	ALA	0	0.012	0.008	67.053	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	1241	PRO	0	-0.018	-0.007	62.830	0.003	0.003	0.000	0.000	0.000	0.000
195	A	1242	GLU	-1	-0.830	-0.918	58.619	0.113	0.113	0.000	0.000	0.000	0.000
196	A	1243	ILE	0	-0.013	0.001	61.401	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1244	VAL	0	-0.005	0.008	56.108	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1245	SER	0	0.002	-0.011	55.416	0.004	0.004	0.000	0.000	0.000	0.000
199	A	1246	ALA	0	0.073	0.010	51.952	0.003	0.003	0.000	0.000	0.000	0.000
200	A	1247	SER	0	-0.045	-0.024	50.626	0.009	0.009	0.000	0.000	0.000	0.000
201	A	1248	GLN	0	0.059	0.027	50.382	0.005	0.005	0.000	0.000	0.000	0.000
202	A	1249	TYR	0	0.061	0.025	51.647	0.004	0.004	0.000	0.000	0.000	0.000
203	A	1250	ARG	1	0.861	0.937	42.860	-0.191	-0.191	0.000	0.000	0.000	0.000
204	A	1251	LYS	1	0.762	0.899	43.905	-0.163	-0.163	0.000	0.000	0.000	0.000
205	A	1252	PHE	0	0.077	0.043	47.926	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	1253	ASP	-1	-0.767	-0.885	45.872	0.179	0.179	0.000	0.000	0.000	0.000
207	A	1254	GLU	-1	-0.819	-0.900	43.608	0.197	0.197	0.000	0.000	0.000	0.000
208	A	1255	PHE	0	0.014	0.012	46.534	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1256	GLN	0	0.070	0.024	50.126	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	1257	THR	0	-0.015	-0.022	44.494	0.001	0.001	0.000	0.000	0.000	0.000
211	A	1258	GLY	0	-0.010	-0.012	47.965	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1259	ILE	0	0.007	0.006	49.092	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	1260	LEU	0	0.032	0.017	48.777	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	1261	ILE	0	-0.052	-0.017	45.199	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1262	TYR	0	-0.042	-0.048	48.968	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1263	GLU	-1	-0.852	-0.929	52.425	0.125	0.125	0.000	0.000	0.000	0.000
217	A	1264	LEU	0	-0.038	-0.017	47.042	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	1265	LEU	0	-0.069	-0.013	47.486	0.001	0.001	0.000	0.000	0.000	0.000
219	A	1266	HIS	1	0.790	0.873	51.436	-0.134	-0.134	0.000	0.000	0.000	0.000
220	A	1267	GLN	0	-0.042	-0.012	53.968	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	1268	PRO	0	0.009	0.010	56.304	0.002	0.002	0.000	0.000	0.000	0.000
222	A	1269	ASN	0	0.096	0.025	56.759	0.004	0.004	0.000	0.000	0.000	0.000
223	A	1270	PRO	0	0.002	0.007	55.100	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	1271	PHE	0	0.018	0.008	55.111	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	1272	GLU	-1	-0.843	-0.907	60.294	0.099	0.099	0.000	0.000	0.000	0.000
226	A	1273	VAL	0	-0.089	-0.042	61.768	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	1274	ARG	1	0.879	0.942	59.132	-0.098	-0.098	0.000	0.000	0.000	0.000
228	A	1275	ALA	0	0.029	0.012	63.266	0.002	0.002	0.000	0.000	0.000	0.000
229	A	1276	GLN	0	0.011	-0.013	63.561	0.002	0.002	0.000	0.000	0.000	0.000
230	A	1277	LEU	0	0.000	-0.003	58.057	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1278	ARG	1	0.882	0.944	61.018	-0.085	-0.085	0.000	0.000	0.000	0.000
232	A	1279	GLU	-1	-0.885	-0.921	63.448	0.075	0.075	0.000	0.000	0.000	0.000
233	A	1280	ARG	1	0.778	0.881	63.397	-0.077	-0.077	0.000	0.000	0.000	0.000
234	A	1281	ASP	-1	-0.939	-0.955	58.643	0.101	0.101	0.000	0.000	0.000	0.000
235	A	1282	TYR	0	-0.069	-0.048	53.970	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	1283	ARG	1	0.829	0.899	49.501	-0.116	-0.116	0.000	0.000	0.000	0.000
237	A	1284	GLN	0	0.010	-0.010	47.272	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	1285	GLU	-1	-0.849	-0.930	52.704	0.109	0.109	0.000	0.000	0.000	0.000
239	A	1286	ASP	-1	-0.873	-0.929	54.672	0.090	0.090	0.000	0.000	0.000	0.000
240	A	1287	LEU	0	-0.067	-0.020	52.177	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	1288	PRO	0	-0.033	-0.008	55.284	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	1289	PRO	0	0.001	0.011	53.348	0.005	0.005	0.000	0.000	0.000	0.000
243	A	1290	LEU	0	0.009	-0.001	49.100	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1291	PRO	0	-0.016	0.000	52.660	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	1292	ALA	0	0.004	-0.016	50.080	0.005	0.005	0.000	0.000	0.000	0.000
246	A	1293	LEU	0	-0.007	0.005	50.218	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	1294	SER	0	-0.020	-0.037	45.778	0.004	0.004	0.000	0.000	0.000	0.000
248	A	1295	LEU	0	0.009	-0.001	40.400	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	1296	TYR	0	-0.069	-0.029	38.885	0.012	0.012	0.000	0.000	0.000	0.000
250	A	1297	SER	0	0.034	0.009	43.408	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1298	PRO	0	0.010	0.006	44.854	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	1299	GLY	0	-0.002	-0.006	42.235	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1300	LEU	0	0.023	-0.001	43.169	0.005	0.005	0.000	0.000	0.000	0.000
254	A	1301	GLN	0	0.052	0.035	45.016	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	1302	GLN	0	-0.036	-0.014	43.284	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	1303	LEU	0	-0.024	-0.018	41.282	0.001	0.001	0.000	0.000	0.000	0.000
257	A	1304	ALA	0	0.047	0.018	44.336	0.001	0.001	0.000	0.000	0.000	0.000
258	A	1305	HIS	0	0.002	-0.012	47.825	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	1306	LEU	0	-0.079	-0.034	42.238	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	1307	LEU	0	-0.044	-0.016	43.616	0.003	0.003	0.000	0.000	0.000	0.000
261	A	1308	LEU	0	0.020	0.024	47.062	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	1309	GLU	-1	-0.774	-0.874	48.617	0.119	0.119	0.000	0.000	0.000	0.000
263	A	1310	ALA	0	0.064	0.057	50.770	0.004	0.004	0.000	0.000	0.000	0.000
264	A	1311	ASP	-1	-0.768	-0.868	51.080	0.128	0.128	0.000	0.000	0.000	0.000
265	A	1312	PRO	0	0.003	-0.016	50.038	0.007	0.007	0.000	0.000	0.000	0.000
266	A	1313	ILE	0	-0.054	-0.021	47.030	0.009	0.009	0.000	0.000	0.000	0.000
267	A	1314	LYS	1	0.789	0.870	45.990	-0.118	-0.118	0.000	0.000	0.000	0.000
268	A	1315	ARG	1	0.784	0.914	45.846	-0.143	-0.143	0.000	0.000	0.000	0.000
269	A	1316	ILE	0	0.009	0.004	40.655	0.008	0.008	0.000	0.000	0.000	0.000
270	A	1317	ARG	1	0.860	0.889	35.512	-0.262	-0.262	0.000	0.000	0.000	0.000
271	A	1318	ILE	0	0.084	0.029	39.703	0.004	0.004	0.000	0.000	0.000	0.000
272	A	1319	GLY	0	0.086	0.050	36.638	0.008	0.008	0.000	0.000	0.000	0.000
273	A	1320	GLU	-1	-0.828	-0.882	35.744	0.278	0.278	0.000	0.000	0.000	0.000
274	A	1321	ALA	0	0.032	0.021	37.231	0.003	0.003	0.000	0.000	0.000	0.000
275	A	1322	LYS	1	0.871	0.940	32.845	-0.346	-0.346	0.000	0.000	0.000	0.000
276	A	1323	ARG	1	0.839	0.903	31.480	-0.307	-0.307	0.000	0.000	0.000	0.000
277	A	1324	VAL	0	-0.026	-0.007	34.093	0.006	0.006	0.000	0.000	0.000	0.000
278	A	1325	LEU	0	0.044	0.017	36.810	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	1326	GLN	0	0.020	0.004	30.950	0.003	0.003	0.000	0.000	0.000	0.000
280	A	1327	CYS	0	-0.060	-0.032	32.945	0.009	0.009	0.000	0.000	0.000	0.000
281	A	1328	LEU	0	-0.031	-0.011	33.957	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	1329	LEU	0	-0.008	0.031	34.819	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	1330	TRP	0	0.010	-0.014	30.281	0.005	0.005	0.000	0.000	0.000	0.000
284	A	1331	GLY	0	-0.004	-0.003	30.335	0.013	0.013	0.000	0.000	0.000	0.000
285	A	1332	PRO	0	-0.035	-0.015	28.567	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	1333	ARG	1	0.958	0.979	31.188	-0.250	-0.250	0.000	0.000	0.000	0.000
287	A	1334	ARG	1	0.900	0.954	33.882	-0.160	-0.160	0.000	0.000	0.000	0.000
288	A	1335	GLU	-1	-0.885	-0.938	32.610	0.186	0.186	0.000	0.000	0.000	0.000
289	A	1346	ALA	0	0.046	0.008	25.441	0.004	0.004	0.000	0.000	0.000	0.000
290	A	1347	LEU	0	0.028	0.015	25.843	0.007	0.007	0.000	0.000	0.000	0.000
291	A	1348	CYS	0	0.018	-0.007	23.973	0.011	0.011	0.000	0.000	0.000	0.000
292	A	1349	GLY	0	0.044	0.037	21.432	0.048	0.048	0.000	0.000	0.000	0.000
293	A	1350	THR	0	0.032	0.004	21.988	0.031	0.031	0.000	0.000	0.000	0.000
294	A	1351	LEU	0	-0.014	-0.004	24.484	0.019	0.019	0.000	0.000	0.000	0.000
295	A	1352	HIS	0	0.033	0.012	19.268	0.043	0.043	0.000	0.000	0.000	0.000
296	A	1353	ASN	0	-0.004	0.006	19.740	0.108	0.108	0.000	0.000	0.000	0.000
297	A	1354	TRP	0	0.018	0.023	21.032	0.034	0.034	0.000	0.000	0.000	0.000
298	A	1355	ILE	0	0.002	-0.006	20.348	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	1356	ASP	-1	-0.836	-0.921	15.923	1.160	1.160	0.000	0.000	0.000	0.000
300	A	1357	MET	0	-0.039	-0.016	19.105	0.025	0.025	0.000	0.000	0.000	0.000
301	A	1358	LYS	1	0.881	0.943	21.367	-0.407	-0.407	0.000	0.000	0.000	0.000
302	A	1359	ARG	1	0.886	0.951	17.795	-0.964	-0.964	0.000	0.000	0.000	0.000
303	A	1360	ALA	0	-0.001	0.004	18.361	0.013	0.013	0.000	0.000	0.000	0.000
304	A	1361	LEU	0	0.014	0.000	19.857	-0.029	-0.029	0.000	0.000	0.000	0.000
305	A	1362	MET	0	-0.028	0.002	23.090	-0.046	-0.046	0.000	0.000	0.000	0.000
306	A	1363	MET	0	0.001	0.023	16.915	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	1364	MET	0	-0.010	0.010	21.674	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	1365	LYS	1	0.928	0.951	23.304	-0.398	-0.398	0.000	0.000	0.000	0.000
309	A	1366	PHE	0	0.029	0.000	24.218	-0.026	-0.026	0.000	0.000	0.000	0.000
310	A	1367	ALA	0	-0.025	-0.006	22.217	-0.020	-0.020	0.000	0.000	0.000	0.000
311	A	1368	GLU	-1	-0.885	-0.939	24.327	0.314	0.314	0.000	0.000	0.000	0.000
312	A	1369	LYS	1	0.737	0.839	27.438	-0.375	-0.375	0.000	0.000	0.000	0.000
313	A	1370	ALA	0	0.002	0.025	26.127	-0.021	-0.021	0.000	0.000	0.000	0.000
314	A	1371	VAL	0	-0.031	-0.016	26.763	-0.021	-0.021	0.000	0.000	0.000	0.000
315	A	1372	ASP	-1	-0.747	-0.851	29.557	0.218	0.218	0.000	0.000	0.000	0.000
316	A	1373	ARG	1	0.831	0.897	30.328	-0.280	-0.280	0.000	0.000	0.000	0.000
317	A	1374	ARG	1	0.903	0.945	35.615	-0.217	-0.217	0.000	0.000	0.000	0.000
318	A	1375	ARG	1	0.780	0.893	30.577	-0.293	-0.293	0.000	0.000	0.000	0.000
319	A	1376	GLY	0	0.077	0.038	33.020	0.008	0.008	0.000	0.000	0.000	0.000
320	A	1377	VAL	0	-0.042	-0.015	29.676	0.003	0.003	0.000	0.000	0.000	0.000
321	A	1378	GLU	-1	-0.854	-0.920	32.406	0.267	0.267	0.000	0.000	0.000	0.000
322	A	1379	LEU	0	0.030	0.012	33.332	0.024	0.024	0.000	0.000	0.000	0.000
323	A	1380	GLU	-1	-0.896	-0.961	34.109	0.276	0.276	0.000	0.000	0.000	0.000
324	A	1381	ASP	-1	-0.791	-0.871	29.659	0.383	0.383	0.000	0.000	0.000	0.000
325	A	1382	TRP	0	0.015	0.014	29.187	0.031	0.031	0.000	0.000	0.000	0.000
326	A	1383	LEU	0	0.032	0.012	29.757	0.026	0.026	0.000	0.000	0.000	0.000
327	A	1384	CYS	0	-0.029	-0.006	27.838	0.007	0.007	0.000	0.000	0.000	0.000
328	A	1385	CYS	0	-0.051	-0.033	25.705	0.042	0.042	0.000	0.000	0.000	0.000
329	A	1386	GLN	0	0.024	0.009	25.671	0.032	0.032	0.000	0.000	0.000	0.000
330	A	1387	TYR	0	-0.020	0.000	27.386	0.010	0.010	0.000	0.000	0.000	0.000
331	A	1388	LEU	0	-0.010	-0.020	23.569	0.017	0.017	0.000	0.000	0.000	0.000
332	A	1389	ALA	0	-0.011	-0.012	22.033	0.061	0.061	0.000	0.000	0.000	0.000
333	A	1390	SER	0	-0.053	-0.016	22.228	0.044	0.044	0.000	0.000	0.000	0.000
334	A	1391	ALA	0	-0.036	0.000	23.611	-0.039	-0.039	0.000	0.000	0.000	0.000
335	A	1392	GLU	-1	-0.878	-0.945	22.828	0.624	0.624	0.000	0.000	0.000	0.000
336	A	1393	PRO	0	-0.019	-0.025	22.763	-0.053	-0.053	0.000	0.000	0.000	0.000
337	A	1394	GLY	0	0.035	0.013	25.645	-0.042	-0.042	0.000	0.000	0.000	0.000
338	A	1395	ALA	0	0.057	0.023	27.887	-0.034	-0.034	0.000	0.000	0.000	0.000
339	A	1396	LEU	0	-0.006	0.004	26.467	-0.029	-0.029	0.000	0.000	0.000	0.000
340	A	1397	LEU	0	0.001	-0.008	28.997	-0.031	-0.031	0.000	0.000	0.000	0.000
341	A	1398	GLN	0	0.001	0.004	31.812	-0.018	-0.018	0.000	0.000	0.000	0.000
342	A	1399	SER	0	0.035	0.009	32.862	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	1400	LEU	0	-0.020	-0.007	31.452	-0.017	-0.017	0.000	0.000	0.000	0.000
344	A	1401	LYS	1	0.867	0.938	35.020	-0.215	-0.215	0.000	0.000	0.000	0.000
345	A	1402	LEU	0	0.060	0.050	37.305	-0.011	-0.011	0.000	0.000	0.000	0.000
346	A	1403	LEU	0	-0.040	-0.009	37.008	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	1404	GLN	0	0.004	0.002	40.334	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	1405	LEU	0	-0.052	-0.023	36.897	-0.001	-0.001	0.000	0.000	0.000	0.000

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