FMO DATABASE

FMODB ID: 66MKZ

Calculation Name: 1VJN-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1VJN

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9WY50

Base Structure: X-ray

Registration Date: 2023-06-20

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2390379.919575
FMO2-HF: Nuclear repulsion	2311345.830427
FMO2-HF: Total energy	-79034.089147
FMO2-MP2: Total energy	-79266.404281

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-34.376	-28.406	20.547	-10.929	-15.589	-0.079

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.038

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	2	LYS	1	0.817	0.909	3.362	-2.688	0.997	0.027	-1.672	-2.040	0.008
4	A	3	ILE	0	-0.008	0.011	5.234	0.867	0.943	-0.001	-0.007	-0.068	0.000
5	A	4	THR	0	-0.010	-0.008	8.935	-0.470	-0.470	0.000	0.000	0.000	0.000
6	A	5	TRP	0	-0.046	-0.014	10.976	0.223	0.223	0.000	0.000	0.000	0.000
7	A	6	PHE	0	0.026	-0.016	13.038	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.046	0.017	17.241	0.063	0.063	0.000	0.000	0.000	0.000
9	A	8	HIS	1	0.793	0.886	20.219	0.366	0.366	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.073	0.043	20.628	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	10	CYS	0	-0.048	0.026	18.281	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.027	-0.006	13.486	-0.081	-0.081	0.000	0.000	0.000	0.000
13	A	12	ALA	0	-0.004	0.004	11.241	0.123	0.123	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.019	-0.016	9.490	-0.283	-0.283	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.850	-0.917	5.546	-0.779	-0.779	0.000	0.000	0.000	0.000
16	A	15	MET	0	0.048	0.017	5.743	0.234	0.234	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.838	-0.920	5.531	0.747	0.747	0.000	0.000	0.000	0.000
18	A	17	GLY	0	-0.054	-0.013	6.940	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.715	0.854	8.850	-1.014	-1.014	0.000	0.000	0.000	0.000
20	A	19	THR	0	0.035	0.007	9.494	0.095	0.095	0.000	0.000	0.000	0.000
21	A	20	ILE	0	-0.008	-0.001	11.479	0.000	0.000	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.007	-0.008	13.247	-0.111	-0.111	0.000	0.000	0.000	0.000
23	A	22	THR	0	0.009	0.005	15.841	0.032	0.032	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.784	-0.867	18.270	-0.293	-0.293	0.000	0.000	0.000	0.000
25	A	24	PRO	0	-0.007	-0.017	20.032	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	25	PHE	0	-0.044	-0.022	20.575	0.025	0.025	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.817	-0.936	23.886	-0.201	-0.201	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.815	-0.861	26.424	-0.303	-0.303	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.078	-0.057	28.279	0.018	0.018	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.038	-0.037	30.080	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	30	GLY	0	-0.011	-0.006	28.011	0.007	0.007	0.000	0.000	0.000	0.000
32	A	31	TYR	0	-0.040	-0.017	21.941	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	32	PRO	0	-0.027	0.000	20.996	0.017	0.017	0.000	0.000	0.000	0.000
34	A	33	ILE	0	0.023	0.004	21.083	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	34	PRO	0	0.036	0.022	17.225	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.028	0.004	17.210	0.102	0.102	0.000	0.000	0.000	0.000
37	A	36	VAL	0	0.027	0.003	12.820	-0.051	-0.051	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.043	-0.023	14.191	0.014	0.014	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.004	0.003	13.874	0.040	0.040	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.784	-0.883	13.703	0.375	0.375	0.000	0.000	0.000	0.000
41	A	40	VAL	0	-0.009	-0.008	16.048	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	41	VAL	0	-0.006	0.010	16.925	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.017	0.002	18.443	0.021	0.021	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.849	-0.908	21.037	-0.200	-0.200	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.032	-0.034	23.523	0.029	0.029	0.000	0.000	0.000	0.000
46	A	45	HIS	1	0.860	0.936	24.959	0.211	0.211	0.000	0.000	0.000	0.000
47	A	46	GLN	0	0.030	0.007	28.258	0.002	0.002	0.000	0.000	0.000	0.000
48	A	47	HIS	0	0.012	-0.040	26.434	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.041	-0.009	27.555	0.005	0.005	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.760	-0.877	31.170	-0.123	-0.123	0.000	0.000	0.000	0.000
51	A	50	HIS	0	-0.115	-0.055	32.452	0.008	0.008	0.000	0.000	0.000	0.000
52	A	51	ASN	0	-0.058	-0.038	27.581	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.094	0.063	25.159	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	53	HIS	0	-0.033	-0.016	22.871	0.002	0.002	0.000	0.000	0.000	0.000
55	A	54	HIS	1	0.834	0.905	23.762	0.160	0.160	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.013	-0.003	23.670	0.013	0.013	0.000	0.000	0.000	0.000
57	A	56	VAL	0	-0.028	0.010	17.910	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.922	0.954	18.322	0.235	0.235	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.043	0.022	18.431	0.002	0.002	0.000	0.000	0.000	0.000
60	A	59	ASN	0	-0.065	-0.027	19.423	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	60	PHE	0	-0.003	0.004	18.942	0.029	0.029	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.903	0.952	20.370	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.034	0.014	21.188	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	63	ILE	0	-0.056	-0.026	19.594	0.021	0.021	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.756	-0.856	23.505	-0.081	-0.081	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.823	0.885	25.652	0.044	0.044	0.000	0.000	0.000	0.000
67	A	66	PRO	0	0.039	0.031	24.958	0.001	0.001	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.006	0.013	24.426	0.013	0.013	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.014	-0.005	21.313	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	69	TYR	0	-0.046	-0.038	19.939	0.018	0.018	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.032	-0.019	16.374	0.008	0.008	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.021	-0.005	16.466	0.002	0.002	0.000	0.000	0.000	0.000
73	A	72	ASN	0	-0.015	-0.018	14.989	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.033	0.019	13.036	0.073	0.073	0.000	0.000	0.000	0.000
75	A	74	VAL	0	0.046	0.047	10.297	0.007	0.007	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.852	0.923	12.681	-0.164	-0.164	0.000	0.000	0.000	0.000
77	A	76	ILE	0	0.009	-0.006	14.329	-0.053	-0.053	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.839	0.919	16.845	0.041	0.041	0.000	0.000	0.000	0.000
79	A	78	GLY	0	0.023	0.023	19.462	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.003	-0.004	21.905	0.019	0.019	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.866	-0.942	24.374	-0.087	-0.087	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.025	-0.026	25.775	0.006	0.006	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.035	-0.016	28.634	0.001	0.001	0.000	0.000	0.000	0.000
84	A	83	HIS	0	0.052	0.012	31.383	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.951	-0.931	34.146	-0.070	-0.070	0.000	0.000	0.000	0.000
86	A	92	GLY	0	-0.032	-0.028	34.443	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	93	LYS	1	0.828	0.905	29.237	0.089	0.089	0.000	0.000	0.000	0.000
88	A	94	ASN	0	-0.024	-0.014	25.316	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	95	ILE	0	-0.072	-0.020	23.253	0.015	0.015	0.000	0.000	0.000	0.000
90	A	96	VAL	0	0.019	0.025	20.333	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	97	PHE	0	0.013	-0.009	18.112	0.036	0.036	0.000	0.000	0.000	0.000
92	A	98	VAL	0	-0.014	-0.012	14.792	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	99	PHE	0	0.021	-0.009	11.866	0.063	0.063	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.840	-0.918	10.698	0.035	0.035	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.016	-0.011	8.184	0.169	0.169	0.000	0.000	0.000	0.000
96	A	102	GLU	-1	-0.805	-0.905	3.136	-0.828	-0.101	0.060	-0.249	-0.539	-0.001
97	A	103	GLY	0	-0.071	-0.027	4.614	-0.016	0.077	-0.001	-0.004	-0.087	0.000
98	A	104	ILE	0	-0.021	-0.010	3.738	-0.004	0.177	0.001	-0.034	-0.148	0.000
99	A	105	LYS	1	0.867	0.929	7.299	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.019	0.004	9.177	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	107	CYS	0	-0.043	-0.011	11.831	0.097	0.097	0.000	0.000	0.000	0.000
102	A	108	HIS	0	0.027	0.016	15.619	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.035	-0.013	17.988	0.052	0.052	0.000	0.000	0.000	0.000
104	A	110	GLY	0	0.031	0.020	21.359	0.031	0.031	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.878	-0.940	23.582	-0.262	-0.262	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.026	-0.002	24.575	0.020	0.020	0.000	0.000	0.000	0.000
107	A	113	GLY	0	0.073	0.021	27.127	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	114	HIS	1	0.760	0.865	29.579	0.126	0.126	0.000	0.000	0.000	0.000
109	A	115	VAL	0	0.058	0.027	28.063	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	116	LEU	0	-0.015	0.011	22.872	0.012	0.012	0.000	0.000	0.000	0.000
111	A	117	THR	0	0.033	0.020	27.547	0.006	0.006	0.000	0.000	0.000	0.000
112	A	118	PRO	0	0.064	0.009	28.000	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	119	ALA	0	0.034	0.032	27.744	0.003	0.003	0.000	0.000	0.000	0.000
114	A	120	GLN	0	0.057	0.021	25.840	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	121	VAL	0	0.011	0.005	23.283	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.991	-0.981	22.744	0.002	0.002	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.933	-0.974	23.112	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	124	ILE	0	-0.027	-0.011	18.752	0.003	0.003	0.000	0.000	0.000	0.000
119	A	125	GLY	0	-0.001	0.008	18.384	0.002	0.002	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.896	-0.948	16.357	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	127	ILE	0	-0.030	-0.018	13.949	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.808	-0.885	9.724	-0.113	-0.113	0.000	0.000	0.000	0.000
123	A	129	VAL	0	0.011	-0.008	9.016	-0.065	-0.065	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.010	-0.005	12.128	0.056	0.056	0.000	0.000	0.000	0.000
125	A	131	LEU	0	0.020	0.019	13.723	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	132	VAL	0	0.000	-0.010	17.419	0.066	0.066	0.000	0.000	0.000	0.000
127	A	133	PRO	0	-0.003	0.014	21.018	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	134	VAL	0	0.013	-0.016	23.641	0.017	0.017	0.000	0.000	0.000	0.000
129	A	135	GLY	0	0.013	0.006	26.478	0.010	0.010	0.000	0.000	0.000	0.000
130	A	136	GLY	0	-0.036	-0.026	29.220	0.011	0.011	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.053	-0.021	32.030	0.015	0.015	0.000	0.000	0.000	0.000
132	A	138	TYR	0	-0.044	-0.047	31.656	0.015	0.015	0.000	0.000	0.000	0.000
133	A	139	THR	0	-0.013	0.004	27.578	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	140	ILE	0	0.005	0.031	25.429	0.006	0.006	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.040	0.017	29.067	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	142	PRO	0	0.002	-0.003	27.472	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	143	LYS	1	0.973	0.964	27.506	0.160	0.160	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.806	-0.897	28.893	-0.168	-0.168	0.000	0.000	0.000	0.000
139	A	145	ALA	0	0.008	0.010	24.210	0.003	0.003	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.837	0.909	23.994	0.195	0.195	0.000	0.000	0.000	0.000
141	A	147	GLU	-1	-0.919	-0.948	24.607	-0.129	-0.129	0.000	0.000	0.000	0.000
142	A	148	VAL	0	0.015	0.003	22.320	0.014	0.014	0.000	0.000	0.000	0.000
143	A	149	ALA	0	0.005	-0.009	20.366	0.003	0.003	0.000	0.000	0.000	0.000
144	A	150	ASP	-1	-0.804	-0.880	20.585	-0.188	-0.188	0.000	0.000	0.000	0.000
145	A	151	LEU	0	-0.052	-0.015	22.780	0.021	0.021	0.000	0.000	0.000	0.000
146	A	152	LEU	0	-0.005	0.006	18.703	0.018	0.018	0.000	0.000	0.000	0.000
147	A	153	ASN	0	-0.044	-0.034	18.046	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	154	ALA	0	0.006	0.016	15.893	0.001	0.001	0.000	0.000	0.000	0.000
149	A	155	LYS	1	0.867	0.936	12.676	0.126	0.126	0.000	0.000	0.000	0.000
150	A	156	VAL	0	0.037	0.026	10.171	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	157	ILE	0	-0.025	-0.012	13.419	0.043	0.043	0.000	0.000	0.000	0.000
152	A	158	ILE	0	0.016	0.003	12.399	-0.047	-0.047	0.000	0.000	0.000	0.000
153	A	159	PRO	0	-0.030	0.000	16.907	0.058	0.058	0.000	0.000	0.000	0.000
154	A	160	MET	0	-0.031	-0.011	19.658	-0.071	-0.071	0.000	0.000	0.000	0.000
155	A	161	HIS	0	-0.001	-0.027	21.755	0.008	0.008	0.000	0.000	0.000	0.000
156	A	162	TYR	0	0.017	0.013	20.175	0.044	0.044	0.000	0.000	0.000	0.000
157	A	163	LYS	1	0.804	0.911	26.655	0.250	0.250	0.000	0.000	0.000	0.000
158	A	164	THR	0	0.050	0.028	25.024	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.944	0.962	27.660	0.324	0.324	0.000	0.000	0.000	0.000
160	A	166	TYR	0	0.029	-0.018	29.184	0.020	0.020	0.000	0.000	0.000	0.000
161	A	167	LEU	0	0.036	0.049	28.204	0.018	0.018	0.000	0.000	0.000	0.000
162	A	168	LYS	1	0.957	0.956	30.126	0.228	0.228	0.000	0.000	0.000	0.000
163	A	169	PHE	0	0.013	0.009	32.751	0.002	0.002	0.000	0.000	0.000	0.000
164	A	170	ASN	0	0.018	0.018	34.821	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	171	LEU	0	0.030	0.046	29.288	0.000	0.000	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.013	-0.002	30.636	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	173	PRO	0	-0.017	-0.017	28.697	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	174	VAL	0	0.104	0.050	22.267	0.014	0.014	0.000	0.000	0.000	0.000
169	A	175	ASP	-1	-0.836	-0.924	25.745	-0.391	-0.391	0.000	0.000	0.000	0.000
170	A	176	ASP	-1	-0.875	-0.937	27.473	-0.231	-0.231	0.000	0.000	0.000	0.000
171	A	177	PHE	0	0.006	-0.004	21.213	0.019	0.019	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.017	-0.014	21.683	0.007	0.007	0.000	0.000	0.000	0.000
173	A	179	LYS	1	0.833	0.916	25.269	0.244	0.244	0.000	0.000	0.000	0.000
174	A	180	LEU	0	-0.103	-0.039	26.654	0.025	0.025	0.000	0.000	0.000	0.000
175	A	181	PHE	0	-0.018	-0.018	22.183	0.015	0.015	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.893	-0.935	24.102	-0.240	-0.240	0.000	0.000	0.000	0.000
177	A	183	SER	0	-0.067	-0.033	20.844	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	184	TYR	0	-0.004	-0.001	19.114	0.002	0.002	0.000	0.000	0.000	0.000
179	A	185	GLU	-1	-0.839	-0.885	12.920	-1.256	-1.256	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.857	0.915	16.974	0.551	0.551	0.000	0.000	0.000	0.000
181	A	187	VAL	0	0.022	0.014	11.518	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	188	GLY	0	0.041	0.031	13.000	0.148	0.148	0.000	0.000	0.000	0.000
183	A	189	ASN	0	0.016	-0.002	13.206	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	190	ILE	0	0.006	-0.011	6.881	0.100	0.100	0.000	0.000	0.000	0.000
185	A	191	LEU	0	-0.006	0.006	7.978	0.085	0.085	0.000	0.000	0.000	0.000
186	A	192	GLU	-1	-0.878	-0.935	1.851	-29.465	-30.382	9.778	-4.517	-4.344	-0.056
187	A	193	LEU	0	-0.051	-0.025	4.009	0.538	1.155	0.002	-0.202	-0.417	0.000
188	A	194	PHE	0	0.031	-0.003	2.277	-5.642	-3.937	10.654	-4.885	-7.474	-0.030
189	A	195	GLU	-1	-0.921	-0.959	3.185	5.282	5.079	0.028	0.644	-0.470	0.000
190	A	196	LYS	1	0.838	0.924	5.078	-1.345	-1.339	-0.001	-0.003	-0.002	0.000
191	A	197	PRO	0	-0.015	-0.012	6.791	0.066	0.066	0.000	0.000	0.000	0.000
192	A	198	LYS	1	0.944	0.986	9.846	-0.222	-0.222	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.945	-0.979	12.829	-0.157	-0.157	0.000	0.000	0.000	0.000
194	A	200	ARG	1	0.785	0.876	14.252	0.190	0.190	0.000	0.000	0.000	0.000
195	A	201	LYS	1	0.848	0.901	11.325	1.182	1.182	0.000	0.000	0.000	0.000
196	A	202	VAL	0	0.010	0.018	15.614	-0.049	-0.049	0.000	0.000	0.000	0.000
197	A	203	VAL	0	-0.002	-0.010	12.457	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	204	VAL	0	-0.011	-0.015	15.794	0.039	0.039	0.000	0.000	0.000	0.000
199	A	205	MET	0	-0.012	0.006	11.412	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.961	-0.988	15.843	-0.578	-0.578	0.000	0.000	0.000	0.000
201	A	207	VAL	0	-0.038	-0.014	16.497	-0.088	-0.088	0.000	0.000	0.000	0.000
202	A	208	GLN	0	-0.001	0.004	15.356	0.098	0.098	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)