FMO DATABASE

FMODB ID: ZYJKN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2393986.3176
FMO2-HF: Nuclear repulsion	2314951.695507
FMO2-HF: Total energy	-79034.622093
FMO2-MP2: Total energy	-79267.029903

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.
-37.737	-31.32	21.526	-11.603	-16.339	-0.083

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 : -0.065 / q_NPA : -0.041

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	0.818	0.904	3.759	-2.736	0.843	0.066	-1.646	-1.998	0.007
4	A	3	ILE	0	0.001	0.012	5.421	1.147	1.147	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.036	-0.036	8.716	-0.418	-0.418	0.000	0.000	0.000	0.000
6	A	5	TRP	0	-0.030	0.007	11.147	0.247	0.247	0.000	0.000	0.000	0.000
7	A	6	PHE	0	0.030	-0.008	13.656	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.053	0.018	17.865	0.084	0.084	0.000	0.000	0.000	0.000
9	A	8	HIS	1	0.789	0.884	20.434	0.416	0.416	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.078	0.044	20.827	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	10	CYS	0	-0.057	0.012	18.723	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.032	-0.010	13.582	-0.089	-0.089	0.000	0.000	0.000	0.000
13	A	12	ALA	0	0.007	0.014	11.700	0.129	0.129	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.026	-0.019	9.987	-0.294	-0.294	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.845	-0.909	5.673	-1.072	-1.072	0.000	0.000	0.000	0.000
16	A	15	MET	0	0.033	0.004	6.104	-0.059	-0.059	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.835	-0.924	6.037	0.692	0.692	0.000	0.000	0.000	0.000
18	A	17	GLY	0	-0.042	-0.006	7.075	0.101	0.101	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.701	0.842	8.652	-0.844	-0.844	0.000	0.000	0.000	0.000
20	A	19	THR	0	0.049	0.018	9.846	0.036	0.036	0.000	0.000	0.000	0.000
21	A	20	ILE	0	-0.005	0.004	11.736	0.049	0.049	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.005	-0.010	13.608	-0.132	-0.132	0.000	0.000	0.000	0.000
23	A	22	THR	0	0.036	0.016	16.274	0.040	0.040	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.800	-0.878	18.712	-0.379	-0.379	0.000	0.000	0.000	0.000
25	A	24	PRO	0	0.007	-0.002	20.686	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	25	PHE	0	-0.043	-0.027	20.833	0.024	0.024	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.790	-0.907	24.381	-0.250	-0.250	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.824	-0.873	27.055	-0.347	-0.347	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.081	-0.068	28.807	0.019	0.019	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.023	-0.020	30.498	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	30	GLY	0	-0.010	-0.003	28.582	0.008	0.008	0.000	0.000	0.000	0.000
32	A	31	TYR	0	-0.045	-0.019	22.360	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	32	PRO	0	-0.015	-0.004	21.002	0.022	0.022	0.000	0.000	0.000	0.000
34	A	33	ILE	0	0.045	0.021	21.303	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	34	PRO	0	0.031	0.012	17.612	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.038	0.004	17.703	0.109	0.109	0.000	0.000	0.000	0.000
37	A	36	VAL	0	0.004	0.003	13.281	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.031	-0.020	14.627	0.036	0.036	0.000	0.000	0.000	0.000
39	A	38	ALA	0	-0.011	-0.007	14.039	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.754	-0.859	14.057	0.333	0.333	0.000	0.000	0.000	0.000
41	A	40	VAL	0	-0.031	-0.021	16.577	0.012	0.012	0.000	0.000	0.000	0.000
42	A	41	VAL	0	-0.009	0.006	17.426	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	42	THR	0	-0.015	-0.006	18.920	0.026	0.026	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.818	-0.907	21.379	-0.269	-0.269	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.034	-0.041	24.010	0.038	0.038	0.000	0.000	0.000	0.000
46	A	45	HIS	1	0.858	0.927	25.346	0.281	0.281	0.000	0.000	0.000	0.000
47	A	46	GLN	0	0.028	0.013	28.495	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	HIS	0	-0.033	-0.039	26.657	0.000	0.000	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.010	-0.005	27.945	0.001	0.001	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.808	-0.902	31.906	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	50	HIS	0	-0.097	-0.051	32.891	0.011	0.011	0.000	0.000	0.000	0.000
52	A	51	ASN	0	-0.040	-0.027	27.792	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.071	0.047	25.922	0.000	0.000	0.000	0.000	0.000	0.000
54	A	53	HIS	0	0.015	-0.004	23.093	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	54	HIS	1	0.795	0.893	23.926	0.202	0.202	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.010	-0.004	23.751	0.014	0.014	0.000	0.000	0.000	0.000
57	A	56	VAL	0	-0.035	0.005	18.333	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.914	0.952	18.675	0.292	0.292	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.037	0.013	18.774	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	59	ASN	0	-0.043	-0.023	19.867	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	60	PHE	0	-0.005	0.007	19.071	0.024	0.024	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.897	0.941	20.581	0.013	0.013	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.054	0.028	21.578	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	63	ILE	0	-0.055	-0.021	20.282	0.031	0.031	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.733	-0.830	24.058	-0.136	-0.136	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.816	0.868	25.958	0.090	0.090	0.000	0.000	0.000	0.000
67	A	66	PRO	0	0.040	0.039	25.288	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.016	0.019	24.991	0.017	0.017	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.015	-0.012	21.614	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	69	TYR	0	-0.043	-0.036	20.182	0.024	0.024	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.030	-0.027	16.088	0.009	0.009	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.031	-0.009	16.420	0.005	0.005	0.000	0.000	0.000	0.000
73	A	72	ASN	0	-0.074	-0.047	15.196	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.060	0.036	12.715	0.097	0.097	0.000	0.000	0.000	0.000
75	A	74	VAL	0	0.027	0.030	10.274	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.853	0.924	12.601	-0.096	-0.096	0.000	0.000	0.000	0.000
77	A	76	ILE	0	-0.005	-0.013	14.289	-0.069	-0.069	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.808	0.903	16.931	0.117	0.117	0.000	0.000	0.000	0.000
79	A	78	GLY	0	0.036	0.027	19.698	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.003	-0.001	22.268	0.026	0.026	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.855	-0.949	24.690	-0.142	-0.142	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.026	-0.023	26.206	0.003	0.003	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.038	-0.017	29.045	0.001	0.001	0.000	0.000	0.000	0.000
84	A	83	HIS	0	0.037	0.001	31.825	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.941	-0.931	34.581	-0.104	-0.104	0.000	0.000	0.000	0.000
86	A	92	GLY	0	-0.017	-0.014	35.279	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	93	LYS	1	0.820	0.903	29.899	0.137	0.137	0.000	0.000	0.000	0.000
88	A	94	ASN	0	-0.022	-0.016	26.105	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	95	ILE	0	-0.071	-0.013	23.730	0.014	0.014	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.003	0.014	20.797	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	97	PHE	0	0.021	-0.002	18.596	0.039	0.039	0.000	0.000	0.000	0.000
92	A	98	VAL	0	0.000	-0.003	15.280	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	99	PHE	0	0.017	-0.001	12.248	0.068	0.068	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.833	-0.904	10.606	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.055	0.025	8.296	0.199	0.199	0.000	0.000	0.000	0.000
96	A	102	GLU	-1	-0.810	-0.903	2.183	-0.968	0.005	0.970	-0.666	-1.276	0.001
97	A	103	GLY	0	-0.047	-0.007	4.762	0.135	0.242	-0.001	-0.003	-0.102	0.000
98	A	104	ILE	0	-0.056	-0.034	3.812	-0.006	0.148	0.000	-0.027	-0.128	0.000
99	A	105	LYS	1	0.873	0.925	7.594	0.113	0.113	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.029	0.010	9.447	-0.070	-0.070	0.000	0.000	0.000	0.000
101	A	107	CYS	0	-0.050	-0.028	12.117	0.132	0.132	0.000	0.000	0.000	0.000
102	A	108	HIS	0	0.005	0.007	15.932	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.034	0.002	18.648	0.060	0.060	0.000	0.000	0.000	0.000
104	A	110	GLY	0	0.064	0.031	22.100	0.040	0.040	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.864	-0.925	24.207	-0.329	-0.329	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.036	-0.003	25.233	0.022	0.022	0.000	0.000	0.000	0.000
107	A	113	GLY	0	0.059	0.017	27.770	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	114	HIS	1	0.769	0.863	30.127	0.189	0.189	0.000	0.000	0.000	0.000
109	A	115	VAL	0	0.045	0.025	28.400	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	116	LEU	0	-0.019	0.020	23.405	0.015	0.015	0.000	0.000	0.000	0.000
111	A	117	THR	0	0.026	0.009	28.058	0.008	0.008	0.000	0.000	0.000	0.000
112	A	118	PRO	0	0.046	0.004	28.405	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	119	ALA	0	0.065	0.038	27.856	0.000	0.000	0.000	0.000	0.000	0.000
114	A	120	GLN	0	0.028	0.016	26.313	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	121	VAL	0	-0.005	-0.004	23.560	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.964	-0.978	22.941	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.924	-0.970	23.418	-0.072	-0.072	0.000	0.000	0.000	0.000
118	A	124	ILE	0	-0.036	-0.008	18.824	0.005	0.005	0.000	0.000	0.000	0.000
119	A	125	GLY	0	0.004	0.008	18.618	0.002	0.002	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.841	-0.917	16.336	-0.152	-0.152	0.000	0.000	0.000	0.000
121	A	127	ILE	0	-0.034	-0.020	14.147	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.797	-0.879	9.766	-0.307	-0.307	0.000	0.000	0.000	0.000
123	A	129	VAL	0	0.010	-0.006	9.201	-0.112	-0.112	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.006	0.000	12.535	0.061	0.061	0.000	0.000	0.000	0.000
125	A	131	LEU	0	0.007	0.007	13.921	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	132	VAL	0	0.010	-0.006	17.578	0.083	0.083	0.000	0.000	0.000	0.000
127	A	133	PRO	0	0.000	0.014	21.229	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	134	VAL	0	0.000	-0.022	23.877	0.019	0.019	0.000	0.000	0.000	0.000
129	A	135	GLY	0	0.040	0.023	26.634	0.017	0.017	0.000	0.000	0.000	0.000
130	A	136	GLY	0	-0.027	-0.029	29.255	0.013	0.013	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.056	-0.027	32.385	0.020	0.020	0.000	0.000	0.000	0.000
132	A	138	TYR	0	-0.062	-0.062	31.521	0.016	0.016	0.000	0.000	0.000	0.000
133	A	139	THR	0	-0.013	0.003	27.758	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	140	ILE	0	-0.020	0.017	25.671	0.009	0.009	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.026	0.015	29.583	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	142	PRO	0	-0.001	-0.001	27.555	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	143	LYS	1	0.971	0.965	27.507	0.204	0.204	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.760	-0.884	28.758	-0.222	-0.222	0.000	0.000	0.000	0.000
139	A	145	ALA	0	0.016	0.015	24.489	0.000	0.000	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.817	0.903	24.063	0.259	0.259	0.000	0.000	0.000	0.000
141	A	147	GLU	-1	-0.916	-0.956	24.812	-0.184	-0.184	0.000	0.000	0.000	0.000
142	A	148	VAL	0	0.003	-0.007	22.644	0.013	0.013	0.000	0.000	0.000	0.000
143	A	149	ALA	0	0.022	0.003	20.622	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	150	ASP	-1	-0.818	-0.873	20.814	-0.280	-0.280	0.000	0.000	0.000	0.000
145	A	151	LEU	0	-0.034	-0.014	22.963	0.021	0.021	0.000	0.000	0.000	0.000
146	A	152	LEU	0	-0.002	0.003	19.076	0.020	0.020	0.000	0.000	0.000	0.000
147	A	153	ASN	0	-0.075	-0.055	18.413	-0.042	-0.042	0.000	0.000	0.000	0.000
148	A	154	ALA	0	0.017	0.023	16.403	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	155	LYS	1	0.841	0.927	12.863	0.240	0.240	0.000	0.000	0.000	0.000
150	A	156	VAL	0	0.021	0.004	10.308	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	157	ILE	0	-0.034	-0.011	13.567	0.066	0.066	0.000	0.000	0.000	0.000
152	A	158	ILE	0	0.013	0.005	12.243	-0.057	-0.057	0.000	0.000	0.000	0.000
153	A	159	PRO	0	-0.032	-0.003	16.884	0.065	0.065	0.000	0.000	0.000	0.000
154	A	160	MET	0	-0.021	-0.001	19.540	-0.076	-0.076	0.000	0.000	0.000	0.000
155	A	161	HIS	0	-0.003	-0.033	21.675	0.013	0.013	0.000	0.000	0.000	0.000
156	A	162	TYR	0	0.000	0.014	20.087	0.057	0.057	0.000	0.000	0.000	0.000
157	A	163	LYS	1	0.804	0.909	26.393	0.293	0.293	0.000	0.000	0.000	0.000
158	A	164	THR	0	0.034	0.012	25.266	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.967	0.973	27.794	0.369	0.369	0.000	0.000	0.000	0.000
160	A	166	TYR	0	0.008	0.001	29.136	0.024	0.024	0.000	0.000	0.000	0.000
161	A	167	LEU	0	0.073	0.049	27.707	0.023	0.023	0.000	0.000	0.000	0.000
162	A	168	LYS	1	0.918	0.940	29.782	0.261	0.261	0.000	0.000	0.000	0.000
163	A	169	PHE	0	0.036	0.014	32.379	0.003	0.003	0.000	0.000	0.000	0.000
164	A	170	ASN	0	0.016	0.016	34.544	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	171	LEU	0	0.016	0.053	28.958	0.001	0.001	0.000	0.000	0.000	0.000
166	A	172	LEU	0	0.012	0.002	30.322	0.003	0.003	0.000	0.000	0.000	0.000
167	A	173	PRO	0	-0.020	-0.008	28.353	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	174	VAL	0	0.105	0.045	21.861	0.014	0.014	0.000	0.000	0.000	0.000
169	A	175	ASP	-1	-0.797	-0.901	25.313	-0.473	-0.473	0.000	0.000	0.000	0.000
170	A	176	ASP	-1	-0.872	-0.936	26.967	-0.273	-0.273	0.000	0.000	0.000	0.000
171	A	177	PHE	0	-0.018	-0.013	21.143	0.023	0.023	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.018	-0.014	21.477	0.008	0.008	0.000	0.000	0.000	0.000
173	A	179	LYS	1	0.811	0.902	24.933	0.300	0.300	0.000	0.000	0.000	0.000
174	A	180	LEU	0	-0.082	-0.029	26.691	0.034	0.034	0.000	0.000	0.000	0.000
175	A	181	PHE	0	0.000	-0.016	22.220	0.011	0.011	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.897	-0.936	23.886	-0.301	-0.301	0.000	0.000	0.000	0.000
177	A	183	SER	0	-0.064	-0.031	20.778	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	184	TYR	0	-0.019	-0.003	19.100	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	185	GLU	-1	-0.814	-0.880	12.791	-1.492	-1.492	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.822	0.884	16.794	0.649	0.649	0.000	0.000	0.000	0.000
181	A	187	VAL	0	0.008	0.013	11.607	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	188	GLY	0	0.064	0.031	13.300	0.147	0.147	0.000	0.000	0.000	0.000
183	A	189	ASN	0	0.018	0.004	13.345	-0.116	-0.116	0.000	0.000	0.000	0.000
184	A	190	ILE	0	-0.009	-0.017	7.020	0.068	0.068	0.000	0.000	0.000	0.000
185	A	191	LEU	0	-0.004	0.002	7.844	0.203	0.203	0.000	0.000	0.000	0.000
186	A	192	GLU	-1	-0.867	-0.930	1.807	-31.061	-32.910	11.481	-5.000	-4.632	-0.060
187	A	193	LEU	0	-0.028	-0.014	3.586	1.002	1.607	0.005	-0.191	-0.419	0.000
188	A	194	PHE	0	0.023	-0.005	2.334	-7.267	-4.408	8.991	-4.384	-7.467	-0.031
189	A	195	GLU	-1	-0.894	-0.944	3.393	4.100	4.089	0.014	0.314	-0.317	0.000
190	A	196	LYS	1	0.837	0.909	5.410	-1.035	-1.035	0.000	0.000	0.000	0.000
191	A	197	PRO	0	-0.022	-0.021	7.206	0.108	0.108	0.000	0.000	0.000	0.000
192	A	198	LYS	1	0.858	0.941	10.133	0.029	0.029	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.882	-0.932	12.949	-0.155	-0.155	0.000	0.000	0.000	0.000
194	A	200	ARG	1	0.775	0.875	14.299	0.281	0.281	0.000	0.000	0.000	0.000
195	A	201	LYS	1	0.830	0.898	10.956	1.497	1.497	0.000	0.000	0.000	0.000
196	A	202	VAL	0	0.016	0.016	15.392	-0.074	-0.074	0.000	0.000	0.000	0.000
197	A	203	VAL	0	0.001	-0.010	12.423	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	204	VAL	0	-0.018	-0.019	15.729	0.021	0.021	0.000	0.000	0.000	0.000
199	A	205	MET	0	-0.007	0.019	11.204	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.877	-0.935	15.636	-0.643	-0.643	0.000	0.000	0.000	0.000
201	A	207	VAL	0	-0.049	-0.013	16.425	-0.098	-0.098	0.000	0.000	0.000	0.000
202	A	208	GLN	0	-0.077	-0.040	15.318	0.096	0.096	0.000	0.000	0.000	0.000

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