FMO DATABASE

FMODB ID: 22Y9R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2389103.929585
FMO2-HF: Nuclear repulsion	2310070.913229
FMO2-HF: Total energy	-79033.016356
FMO2-MP2: Total energy	-79265.280222

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.
-27.698	-17.409	12.625	-8.899	-14.013	-0.054

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 : -0.043 / q_NPA : -0.021

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	0.929	0.976	2.816	-2.377	1.101	0.174	-1.394	-2.258	0.008
4	A	3	ILE	0	-0.008	0.006	4.517	0.763	0.874	0.000	-0.021	-0.089	0.000
5	A	4	THR	0	-0.006	-0.002	8.233	-0.501	-0.501	0.000	0.000	0.000	0.000
6	A	5	TRP	0	-0.052	-0.013	10.363	0.209	0.209	0.000	0.000	0.000	0.000
7	A	6	PHE	0	0.030	-0.014	12.873	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.049	0.015	16.667	0.051	0.051	0.000	0.000	0.000	0.000
9	A	8	HIS	1	0.788	0.884	19.604	0.310	0.310	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.074	0.046	19.935	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	10	CYS	0	-0.031	0.033	17.619	0.002	0.002	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.024	-0.005	12.828	-0.079	-0.079	0.000	0.000	0.000	0.000
13	A	12	ALA	0	-0.006	0.003	10.667	0.107	0.107	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.026	-0.018	8.806	-0.258	-0.258	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.939	-0.975	5.124	-0.471	-0.471	0.000	0.000	0.000	0.000
16	A	15	MET	0	0.044	0.022	5.458	0.642	0.705	-0.001	-0.011	-0.051	0.000
17	A	16	GLU	-1	-0.841	-0.923	5.499	0.486	0.486	0.000	0.000	0.000	0.000
18	A	17	GLY	0	-0.072	-0.028	6.909	-0.168	-0.168	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.824	0.921	8.734	-1.084	-1.084	0.000	0.000	0.000	0.000
20	A	19	THR	0	0.023	0.007	9.147	0.106	0.106	0.000	0.000	0.000	0.000
21	A	20	ILE	0	-0.013	-0.009	11.057	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.008	-0.009	12.651	-0.090	-0.090	0.000	0.000	0.000	0.000
23	A	22	THR	0	0.013	0.002	15.252	0.025	0.025	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.802	-0.877	17.617	-0.217	-0.217	0.000	0.000	0.000	0.000
25	A	24	PRO	0	-0.017	-0.017	19.483	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	25	PHE	0	-0.057	-0.025	20.314	0.022	0.022	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.805	-0.931	23.346	-0.167	-0.167	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.830	-0.879	25.892	-0.261	-0.261	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.083	-0.059	27.574	0.016	0.016	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.042	-0.036	29.444	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	30	GLY	0	-0.008	-0.004	27.620	0.005	0.005	0.000	0.000	0.000	0.000
32	A	31	TYR	0	-0.031	-0.014	21.333	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	32	PRO	0	-0.028	-0.008	20.763	0.014	0.014	0.000	0.000	0.000	0.000
34	A	33	ILE	0	0.015	0.004	20.612	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	34	PRO	0	0.037	0.024	16.807	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.041	-0.011	16.839	0.090	0.090	0.000	0.000	0.000	0.000
37	A	36	VAL	0	0.023	-0.005	12.376	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.043	-0.026	13.895	0.011	0.011	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.006	0.005	13.573	0.048	0.048	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.830	-0.906	13.315	0.410	0.410	0.000	0.000	0.000	0.000
41	A	40	VAL	0	-0.031	-0.025	15.612	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.006	0.016	16.414	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.002	-0.006	18.197	0.017	0.017	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.830	-0.922	20.429	-0.151	-0.151	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.031	-0.030	23.223	0.023	0.023	0.000	0.000	0.000	0.000
46	A	45	HIS	1	0.870	0.933	24.752	0.157	0.157	0.000	0.000	0.000	0.000
47	A	46	GLN	0	-0.007	-0.015	27.607	0.002	0.002	0.000	0.000	0.000	0.000
48	A	47	HIS	0	0.009	-0.028	25.731	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.035	-0.009	26.610	0.004	0.004	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.779	-0.882	30.699	-0.094	-0.094	0.000	0.000	0.000	0.000
51	A	50	HIS	0	-0.111	-0.056	31.570	0.007	0.007	0.000	0.000	0.000	0.000
52	A	51	ASN	0	-0.037	-0.023	26.932	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.100	0.049	24.324	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	53	HIS	0	-0.036	0.001	22.214	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	54	HIS	1	0.838	0.918	23.299	0.124	0.124	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.013	-0.005	23.247	0.010	0.010	0.000	0.000	0.000	0.000
57	A	56	VAL	0	-0.015	0.021	17.473	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.945	0.971	18.106	0.186	0.186	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.045	0.026	18.104	0.008	0.008	0.000	0.000	0.000	0.000
60	A	59	ASN	0	-0.071	-0.027	19.172	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	60	PHE	0	-0.005	0.004	18.530	0.028	0.028	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.899	0.960	19.971	-0.076	-0.076	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.042	0.016	20.715	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	63	ILE	0	-0.064	-0.039	19.675	0.016	0.016	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.843	-0.920	23.359	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.921	0.942	25.701	0.005	0.005	0.000	0.000	0.000	0.000
67	A	66	PRO	0	0.041	0.035	25.005	0.004	0.004	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.001	0.010	24.474	0.009	0.009	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.014	-0.006	21.350	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	69	TYR	0	-0.046	-0.043	19.767	0.013	0.013	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.036	-0.019	16.550	0.011	0.011	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.015	0.000	16.423	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	72	ASN	0	-0.018	-0.021	14.839	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.029	0.014	13.007	0.072	0.072	0.000	0.000	0.000	0.000
75	A	74	VAL	0	0.055	0.053	10.077	0.007	0.007	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.898	0.954	12.633	-0.205	-0.205	0.000	0.000	0.000	0.000
77	A	76	ILE	0	0.030	0.004	14.368	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.869	0.945	16.885	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	78	GLY	0	0.021	0.019	19.494	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.000	-0.003	22.052	0.014	0.014	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.875	-0.944	24.402	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.035	-0.027	25.886	0.004	0.004	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.016	-0.010	28.656	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	83	HIS	0	0.047	0.019	31.410	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.955	-0.939	34.173	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	92	GLY	0	-0.029	-0.026	34.202	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	93	LYS	1	0.888	0.954	28.930	0.056	0.056	0.000	0.000	0.000	0.000
88	A	94	ASN	0	-0.026	-0.012	25.367	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	95	ILE	0	-0.072	-0.025	23.316	0.012	0.012	0.000	0.000	0.000	0.000
90	A	96	VAL	0	0.024	0.033	20.453	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	97	PHE	0	-0.001	-0.010	18.074	0.030	0.030	0.000	0.000	0.000	0.000
92	A	98	VAL	0	0.005	-0.007	14.891	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	99	PHE	0	0.018	-0.010	11.891	0.052	0.052	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.902	-0.964	10.762	0.074	0.074	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.006	-0.024	8.224	0.158	0.158	0.000	0.000	0.000	0.000
96	A	102	GLU	-1	-0.795	-0.902	2.604	-1.317	-0.367	0.243	-0.373	-0.821	-0.001
97	A	103	GLY	0	-0.105	-0.045	4.633	-0.029	0.062	-0.001	-0.004	-0.085	0.000
98	A	104	ILE	0	-0.027	-0.009	3.699	0.011	0.191	0.001	-0.031	-0.150	0.000
99	A	105	LYS	1	0.874	0.940	7.312	-0.068	-0.068	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.020	0.006	9.194	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	107	CYS	0	-0.036	-0.004	11.849	0.076	0.076	0.000	0.000	0.000	0.000
102	A	108	HIS	0	0.036	0.016	15.637	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.025	-0.019	18.007	0.041	0.041	0.000	0.000	0.000	0.000
104	A	110	GLY	0	0.014	0.014	21.375	0.023	0.023	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.866	-0.946	23.602	-0.210	-0.210	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.040	-0.011	24.646	0.015	0.015	0.000	0.000	0.000	0.000
107	A	113	GLY	0	0.073	0.022	27.142	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	114	HIS	1	0.738	0.849	29.559	0.085	0.085	0.000	0.000	0.000	0.000
109	A	115	VAL	0	0.069	0.028	28.172	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	116	LEU	0	-0.012	0.016	22.931	0.009	0.009	0.000	0.000	0.000	0.000
111	A	117	THR	0	0.026	0.016	27.557	0.004	0.004	0.000	0.000	0.000	0.000
112	A	118	PRO	0	0.072	0.010	28.011	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	119	ALA	0	0.042	0.040	27.756	0.004	0.004	0.000	0.000	0.000	0.000
114	A	120	GLN	0	0.069	0.023	25.793	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	121	VAL	0	0.005	0.006	23.216	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.986	-0.981	22.756	0.030	0.030	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.985	-0.993	23.128	0.018	0.018	0.000	0.000	0.000	0.000
118	A	124	ILE	0	-0.033	-0.029	18.662	0.004	0.004	0.000	0.000	0.000	0.000
119	A	125	GLY	0	-0.001	0.008	18.401	0.006	0.006	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.936	-0.989	16.454	0.019	0.019	0.000	0.000	0.000	0.000
121	A	127	ILE	0	-0.029	-0.016	13.973	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.851	-0.912	9.707	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	129	VAL	0	0.002	-0.011	9.119	-0.051	-0.051	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.014	-0.008	12.127	0.044	0.044	0.000	0.000	0.000	0.000
125	A	131	LEU	0	0.016	0.018	13.902	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	132	VAL	0	-0.006	-0.014	17.431	0.053	0.053	0.000	0.000	0.000	0.000
127	A	133	PRO	0	0.008	0.020	21.032	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	134	VAL	0	0.003	-0.020	23.715	0.014	0.014	0.000	0.000	0.000	0.000
129	A	135	GLY	0	0.016	0.005	26.487	0.006	0.006	0.000	0.000	0.000	0.000
130	A	136	GLY	0	-0.032	-0.026	29.206	0.008	0.008	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.044	-0.001	32.040	0.013	0.013	0.000	0.000	0.000	0.000
132	A	138	TYR	0	-0.025	-0.033	31.137	0.012	0.012	0.000	0.000	0.000	0.000
133	A	139	THR	0	0.003	0.007	27.371	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	140	ILE	0	0.001	0.028	25.368	0.005	0.005	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.043	0.024	29.079	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	142	PRO	0	0.005	0.000	27.485	0.000	0.000	0.000	0.000	0.000	0.000
137	A	143	LYS	1	0.960	0.954	27.523	0.126	0.126	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.821	-0.905	28.886	-0.122	-0.122	0.000	0.000	0.000	0.000
139	A	145	ALA	0	0.007	0.011	24.139	0.004	0.004	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.870	0.942	23.990	0.150	0.150	0.000	0.000	0.000	0.000
141	A	147	GLU	-1	-0.915	-0.948	24.598	-0.088	-0.088	0.000	0.000	0.000	0.000
142	A	148	VAL	0	0.013	0.005	22.295	0.013	0.013	0.000	0.000	0.000	0.000
143	A	149	ALA	0	0.006	-0.015	20.351	0.005	0.005	0.000	0.000	0.000	0.000
144	A	150	ASP	-1	-0.883	-0.946	20.579	-0.126	-0.126	0.000	0.000	0.000	0.000
145	A	151	LEU	0	-0.050	-0.017	22.773	0.018	0.018	0.000	0.000	0.000	0.000
146	A	152	LEU	0	-0.012	0.001	18.687	0.015	0.015	0.000	0.000	0.000	0.000
147	A	153	ASN	0	-0.033	-0.012	17.988	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	154	ALA	0	0.006	0.021	15.887	0.003	0.003	0.000	0.000	0.000	0.000
149	A	155	LYS	1	0.898	0.955	12.648	0.054	0.054	0.000	0.000	0.000	0.000
150	A	156	VAL	0	0.036	0.024	10.230	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	157	ILE	0	-0.019	-0.007	13.439	0.036	0.036	0.000	0.000	0.000	0.000
152	A	158	ILE	0	0.007	-0.003	12.405	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	159	PRO	0	-0.026	0.006	16.914	0.050	0.050	0.000	0.000	0.000	0.000
154	A	160	MET	0	-0.027	-0.015	19.721	-0.062	-0.062	0.000	0.000	0.000	0.000
155	A	161	HIS	0	-0.016	-0.021	21.600	0.012	0.012	0.000	0.000	0.000	0.000
156	A	162	TYR	0	0.016	0.013	20.312	0.032	0.032	0.000	0.000	0.000	0.000
157	A	163	LYS	1	0.800	0.917	26.649	0.206	0.206	0.000	0.000	0.000	0.000
158	A	164	THR	0	0.032	0.019	24.822	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.930	0.956	27.634	0.281	0.281	0.000	0.000	0.000	0.000
160	A	166	TYR	0	0.028	-0.016	29.050	0.016	0.016	0.000	0.000	0.000	0.000
161	A	167	LEU	0	0.038	0.046	27.697	0.016	0.016	0.000	0.000	0.000	0.000
162	A	168	LYS	1	1.004	0.985	29.903	0.180	0.180	0.000	0.000	0.000	0.000
163	A	169	PHE	0	0.001	-0.005	32.592	0.002	0.002	0.000	0.000	0.000	0.000
164	A	170	ASN	0	0.010	0.008	34.520	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.001	0.016	28.886	0.001	0.001	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.020	-0.014	30.838	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	173	PRO	0	-0.016	-0.014	28.868	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	174	VAL	0	0.098	0.046	22.439	0.012	0.012	0.000	0.000	0.000	0.000
169	A	175	ASP	-1	-0.875	-0.947	25.907	-0.318	-0.318	0.000	0.000	0.000	0.000
170	A	176	ASP	-1	-0.917	-0.968	27.636	-0.193	-0.193	0.000	0.000	0.000	0.000
171	A	177	PHE	0	-0.020	-0.022	21.305	0.016	0.016	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.010	-0.009	22.054	0.007	0.007	0.000	0.000	0.000	0.000
173	A	179	LYS	1	0.917	0.970	25.429	0.185	0.185	0.000	0.000	0.000	0.000
174	A	180	LEU	0	-0.104	-0.040	26.704	0.021	0.021	0.000	0.000	0.000	0.000
175	A	181	PHE	0	-0.016	-0.017	22.285	0.016	0.016	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.888	-0.936	24.213	-0.176	-0.176	0.000	0.000	0.000	0.000
177	A	183	SER	0	-0.077	-0.035	21.086	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	184	TYR	0	-0.022	-0.018	19.499	0.004	0.004	0.000	0.000	0.000	0.000
179	A	185	GLU	-1	-0.875	-0.930	13.112	-1.045	-1.045	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.907	0.959	17.180	0.493	0.493	0.000	0.000	0.000	0.000
181	A	187	VAL	0	0.032	0.021	11.685	-0.051	-0.051	0.000	0.000	0.000	0.000
182	A	188	GLY	0	0.030	0.023	13.137	0.132	0.132	0.000	0.000	0.000	0.000
183	A	189	ASN	0	0.018	-0.002	12.978	-0.079	-0.079	0.000	0.000	0.000	0.000
184	A	190	ILE	0	0.006	-0.007	7.021	0.061	0.061	0.000	0.000	0.000	0.000
185	A	191	LEU	0	-0.012	0.004	8.139	0.070	0.070	0.000	0.000	0.000	0.000
186	A	192	GLU	-1	-0.920	-0.964	2.327	-23.677	-19.491	1.628	-2.709	-3.104	-0.034
187	A	193	LEU	0	-0.045	-0.021	4.303	0.392	0.911	0.000	-0.151	-0.368	0.000
188	A	194	PHE	0	0.027	-0.004	2.218	-3.492	-2.876	10.571	-4.559	-6.629	-0.027
189	A	195	GLU	-1	-0.939	-0.966	3.321	4.416	4.508	0.011	0.357	-0.459	0.000
190	A	196	LYS	1	0.944	0.982	5.032	-1.404	-1.401	-0.001	-0.003	0.001	0.000
191	A	197	PRO	0	-0.005	-0.005	6.763	0.065	0.065	0.000	0.000	0.000	0.000
192	A	198	LYS	1	0.961	0.987	9.815	-0.303	-0.303	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.943	-0.979	12.795	-0.115	-0.115	0.000	0.000	0.000	0.000
194	A	200	ARG	1	0.777	0.891	14.277	0.136	0.136	0.000	0.000	0.000	0.000
195	A	201	LYS	1	0.894	0.947	11.547	0.906	0.906	0.000	0.000	0.000	0.000
196	A	202	VAL	0	0.014	0.021	15.628	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	203	VAL	0	0.005	-0.006	12.655	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	204	VAL	0	-0.020	-0.018	15.954	0.036	0.036	0.000	0.000	0.000	0.000
199	A	205	MET	0	-0.008	0.005	11.270	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.956	-0.992	15.992	-0.522	-0.522	0.000	0.000	0.000	0.000
201	A	207	VAL	0	-0.028	-0.006	16.598	-0.083	-0.083	0.000	0.000	0.000	0.000
202	A	208	GLN	0	-0.009	0.001	15.479	0.071	0.071	0.000	0.000	0.000	0.000

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