FMO DATABASE

FMODB ID: R9ZG8

Calculation Name: 5JBW-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: 5JBW

Chain ID: A

ChEMBL ID:
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UniProt ID: Q1D5Y4

Base Structure: X-ray

Registration Date: 2023-09-20

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3081425.802438
FMO2-HF: Nuclear repulsion	2985421.756073
FMO2-HF: Total energy	-96004.046364
FMO2-MP2: Total energy	-96286.283814

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.
-2.047	-0.251	-0.025	-0.742	-1.029	0.001

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 : -0.029 / q_NPA : -0.028

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	PRO	0	0.001	0.005	3.763	-1.220	0.576	-0.025	-0.742	-1.029	0.001
4	A	3	GLU	-1	-0.814	-0.901	6.130	1.389	1.389	0.000	0.000	0.000	0.000
5	A	4	PHE	0	-0.034	-0.019	8.324	0.165	0.165	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.811	0.897	10.559	-1.048	-1.048	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.010	-0.013	12.523	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	7	ASP	-1	-0.832	-0.875	15.310	0.251	0.251	0.000	0.000	0.000	0.000
9	A	8	ALA	0	0.011	-0.004	18.157	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.814	0.870	20.374	-0.197	-0.197	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.028	0.012	23.899	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.006	0.010	25.275	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	12	ILE	0	0.036	0.026	24.890	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.756	-0.824	19.545	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	14	ILE	0	0.003	0.005	19.573	0.002	0.002	0.000	0.000	0.000	0.000
16	A	15	TRP	0	-0.023	-0.026	16.314	0.005	0.005	0.000	0.000	0.000	0.000
17	A	16	THR	0	-0.005	-0.015	15.049	0.014	0.014	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.007	-0.005	13.181	0.022	0.022	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.778	-0.878	9.534	1.220	1.220	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.039	-0.008	9.863	0.274	0.274	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.812	-0.880	11.999	0.650	0.650	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.054	-0.032	11.383	-0.122	-0.122	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.816	0.895	8.856	-1.349	-1.349	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.925	0.956	14.776	-0.567	-0.567	0.000	0.000	0.000	0.000
25	A	24	ASN	0	-0.014	-0.016	14.262	0.003	0.003	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.014	0.017	15.146	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	26	ILE	0	0.003	-0.016	14.068	0.038	0.038	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.019	0.013	10.238	-0.106	-0.106	0.000	0.000	0.000	0.000
29	A	28	ARG	1	0.823	0.850	13.417	0.024	0.024	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.002	0.014	8.310	-0.091	-0.091	0.000	0.000	0.000	0.000
31	A	30	MET	0	0.006	0.023	10.450	-0.130	-0.130	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.003	-0.012	11.605	-0.062	-0.062	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.795	0.880	11.471	0.527	0.527	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.777	-0.890	7.935	-0.363	-0.363	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.023	-0.004	12.596	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	35	GLY	0	0.021	0.004	15.722	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.818	-0.884	13.132	-0.484	-0.484	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.008	0.003	13.787	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.025	0.008	17.456	0.013	0.013	0.000	0.000	0.000	0.000
40	A	39	THR	0	-0.041	-0.015	20.120	0.005	0.005	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.789	0.861	17.256	0.089	0.089	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.012	0.008	20.971	0.006	0.006	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.029	-0.015	23.270	0.018	0.018	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.109	-0.045	23.916	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.026	-0.044	26.275	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.848	0.921	28.043	0.041	0.041	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.884	-0.902	25.913	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.036	-0.014	22.785	0.013	0.013	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.844	0.914	26.213	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	49	ALA	0	0.021	0.007	27.164	0.002	0.002	0.000	0.000	0.000	0.000
51	A	50	VAL	0	0.012	0.010	21.040	0.003	0.003	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.016	-0.001	22.779	0.003	0.003	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.009	0.005	18.571	0.012	0.012	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.029	-0.033	18.968	0.004	0.004	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.013	0.027	17.038	0.011	0.011	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.009	-0.002	14.536	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.038	0.024	16.556	0.012	0.012	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.898	-0.935	18.970	0.386	0.386	0.000	0.000	0.000	0.000
59	A	58	LYS	1	0.816	0.893	19.629	-0.584	-0.584	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.027	-0.021	19.334	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	60	PHE	0	-0.013	0.032	19.840	0.035	0.035	0.000	0.000	0.000	0.000
62	A	61	CYS	0	-0.014	-0.014	17.528	0.009	0.009	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.001	-0.003	18.983	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.014	0.014	19.825	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.019	-0.011	18.460	0.032	0.032	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.833	-0.913	13.673	0.596	0.596	0.000	0.000	0.000	0.000
67	A	66	LEU	0	0.019	-0.012	16.816	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.932	0.969	12.463	-0.945	-0.945	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.752	-0.855	13.441	0.089	0.089	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.924	0.977	15.572	-0.172	-0.172	0.000	0.000	0.000	0.000
71	A	70	ALA	0	-0.010	-0.002	18.053	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	71	THR	0	-0.103	-0.060	14.343	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	72	MET	0	-0.063	-0.005	17.706	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	73	ALA	0	0.047	0.025	20.045	0.022	0.022	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.814	-0.902	23.456	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.909	-0.964	25.129	-0.126	-0.126	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.755	-0.861	18.855	-0.164	-0.164	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.043	-0.024	21.213	0.019	0.019	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.820	0.888	22.746	0.058	0.058	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.021	0.011	21.937	0.005	0.005	0.000	0.000	0.000	0.000
81	A	80	PHE	0	-0.010	-0.002	16.766	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.016	-0.018	20.560	0.013	0.013	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.870	-0.915	23.450	-0.078	-0.078	0.000	0.000	0.000	0.000
84	A	83	GLY	0	0.047	0.021	20.903	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.008	0.010	19.649	0.005	0.005	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.851	0.919	21.791	0.006	0.006	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.846	0.904	22.327	0.109	0.109	0.000	0.000	0.000	0.000
88	A	87	THR	0	0.015	0.006	19.369	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	88	PHE	0	-0.035	-0.023	21.862	0.004	0.004	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.883	0.929	24.998	0.003	0.003	0.000	0.000	0.000	0.000
91	A	90	ALA	0	-0.014	-0.004	23.841	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	91	ILE	0	0.015	0.011	21.622	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.763	-0.842	25.693	0.023	0.023	0.000	0.000	0.000	0.000
94	A	93	LYS	1	0.923	0.950	29.014	0.031	0.031	0.000	0.000	0.000	0.000
95	A	94	SER	0	-0.019	-0.010	26.184	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.812	-0.913	28.543	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	96	CYS	0	-0.066	-0.007	26.095	0.008	0.008	0.000	0.000	0.000	0.000
98	A	97	VAL	0	0.001	0.007	28.249	0.002	0.002	0.000	0.000	0.000	0.000
99	A	98	PHE	0	0.001	-0.018	21.879	0.006	0.006	0.000	0.000	0.000	0.000
100	A	99	ILE	0	0.008	-0.003	25.544	0.001	0.001	0.000	0.000	0.000	0.000
101	A	100	ALA	0	0.003	0.003	24.059	0.013	0.013	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.002	-0.007	23.502	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	102	ILE	0	-0.001	-0.013	23.408	0.028	0.028	0.000	0.000	0.000	0.000
104	A	103	ASN	0	0.069	-0.008	20.270	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	104	GLY	0	0.019	0.017	23.871	0.017	0.017	0.000	0.000	0.000	0.000
106	A	105	ALA	0	-0.018	-0.014	24.252	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	106	ALA	0	-0.015	-0.003	23.120	0.027	0.027	0.000	0.000	0.000	0.000
108	A	107	LEU	0	-0.002	-0.015	23.669	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	108	GLY	0	0.072	0.054	23.672	0.010	0.010	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.022	-0.009	22.360	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.041	0.008	21.495	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.035	-0.035	22.248	0.001	0.001	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.826	-0.918	25.246	0.069	0.069	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.014	0.017	19.576	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.022	0.009	23.762	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.080	-0.040	25.840	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	116	ALA	0	-0.020	-0.001	25.731	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	117	CYS	0	-0.058	-0.010	24.845	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	118	ASP	-1	-0.708	-0.820	27.391	0.044	0.044	0.000	0.000	0.000	0.000
120	A	119	LEU	0	-0.044	-0.023	29.426	0.000	0.000	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.808	0.899	28.310	-0.088	-0.088	0.000	0.000	0.000	0.000
122	A	121	VAL	0	-0.021	-0.015	28.278	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.003	0.009	28.109	0.013	0.013	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.045	0.027	27.271	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	124	PRO	0	0.025	0.005	29.274	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	125	ALA	0	0.007	0.007	27.042	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.087	-0.019	27.457	0.007	0.007	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.859	-0.934	27.705	0.203	0.203	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.018	-0.001	27.581	0.011	0.011	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.031	0.017	28.536	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	130	LEU	0	-0.022	0.005	28.414	0.006	0.006	0.000	0.000	0.000	0.000
132	A	131	THR	0	0.037	-0.004	29.476	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.851	-0.929	27.688	0.120	0.120	0.000	0.000	0.000	0.000
134	A	133	VAL	0	0.048	0.025	31.182	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.841	0.929	32.632	-0.124	-0.124	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.058	-0.030	28.429	0.001	0.001	0.000	0.000	0.000	0.000
137	A	136	GLY	0	0.003	0.017	32.603	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	137	ILE	0	-0.035	-0.007	28.680	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	138	ILE	0	0.019	0.000	32.827	0.005	0.005	0.000	0.000	0.000	0.000
140	A	139	PRO	0	-0.011	-0.011	29.660	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	GLY	0	0.035	0.029	28.431	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.008	-0.006	26.423	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	142	GLY	0	0.000	-0.011	27.412	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	GLY	0	0.018	0.007	29.841	0.000	0.000	0.000	0.000	0.000	0.000
145	A	144	THR	0	0.001	-0.021	30.899	0.003	0.003	0.000	0.000	0.000	0.000
146	A	145	GLN	0	0.003	0.004	34.367	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.860	0.907	28.121	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	147	LEU	0	0.031	0.027	33.312	0.003	0.003	0.000	0.000	0.000	0.000
149	A	148	ALA	0	-0.029	-0.021	34.632	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.795	0.891	35.719	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.002	0.026	33.351	0.000	0.000	0.000	0.000	0.000	0.000
152	A	151	VAL	0	-0.008	-0.006	36.589	0.002	0.002	0.000	0.000	0.000	0.000
153	A	152	GLY	0	0.035	0.019	39.230	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	PRO	0	0.012	-0.017	40.910	0.004	0.004	0.000	0.000	0.000	0.000
155	A	154	GLY	0	-0.009	-0.006	42.481	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	ARG	1	1.033	1.011	39.849	-0.072	-0.072	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.045	0.030	37.803	0.005	0.005	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.938	0.965	38.207	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	158	ASP	-1	-0.806	-0.852	40.250	0.090	0.090	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.023	0.021	34.676	0.003	0.003	0.000	0.000	0.000	0.000
161	A	160	ILE	0	-0.022	-0.011	34.215	0.004	0.004	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.055	-0.038	36.263	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	162	THR	0	-0.025	-0.025	38.901	0.002	0.002	0.000	0.000	0.000	0.000
164	A	163	ALA	0	-0.035	-0.006	33.943	0.006	0.006	0.000	0.000	0.000	0.000
165	A	164	ARG	1	0.693	0.795	34.190	-0.092	-0.092	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.875	0.921	27.265	-0.219	-0.219	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.015	0.010	32.704	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	167	ASN	0	0.049	0.017	32.416	0.007	0.007	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.098	0.041	31.986	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.014	0.009	33.545	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.799	-0.871	37.186	0.102	0.102	0.000	0.000	0.000	0.000
172	A	171	ALA	0	0.037	0.008	33.463	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	172	PHE	0	-0.010	-0.001	35.478	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	173	SER	0	-0.076	-0.025	37.058	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	174	VAL	0	-0.076	-0.054	37.653	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.023	0.018	38.113	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.038	-0.003	31.729	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.016	-0.019	32.508	0.005	0.005	0.000	0.000	0.000	0.000
179	A	178	ASN	0	0.056	0.022	33.153	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.925	0.956	32.710	-0.104	-0.104	0.000	0.000	0.000	0.000
181	A	180	LEU	0	0.036	0.022	32.950	0.007	0.007	0.000	0.000	0.000	0.000
182	A	181	ALA	0	-0.026	-0.006	30.350	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	182	PRO	0	0.021	-0.001	32.449	0.005	0.005	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-0.840	-0.943	29.533	0.267	0.267	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.014	0.035	27.436	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	185	HIS	0	-0.065	-0.044	27.730	0.003	0.003	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.018	0.004	24.025	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	187	LEU	0	0.061	0.011	20.970	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.010	0.020	25.672	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	189	VAL	0	-0.011	-0.007	28.725	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	190	ALA	0	-0.020	-0.015	26.328	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	191	TYR	0	-0.048	-0.032	26.014	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	192	GLY	0	0.072	0.042	28.161	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.065	-0.030	30.602	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.030	0.012	27.945	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	195	GLU	-1	-0.855	-0.931	30.023	0.102	0.102	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.078	-0.035	32.268	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	197	VAL	0	-0.009	-0.012	31.933	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	198	VAL	0	-0.024	-0.017	29.471	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.948	-0.958	32.915	0.056	0.056	0.000	0.000	0.000	0.000
201	A	200	ASN	0	-0.076	-0.034	36.103	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	201	ALA	0	-0.007	-0.009	36.191	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	202	PRO	0	0.013	0.001	33.141	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	ILE	0	0.047	0.009	34.740	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	204	ALA	0	0.008	0.000	36.750	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	205	VAL	0	0.012	0.006	33.591	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.001	0.018	33.437	0.002	0.002	0.000	0.000	0.000	0.000
208	A	207	THR	0	-0.016	-0.026	34.751	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	208	ALA	0	-0.006	-0.002	38.143	0.000	0.000	0.000	0.000	0.000	0.000
210	A	209	LYS	1	0.802	0.901	28.992	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	210	HIS	0	-0.037	-0.025	32.068	0.005	0.005	0.000	0.000	0.000	0.000
212	A	211	ALA	0	-0.012	-0.008	36.612	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	212	ILE	0	-0.017	0.002	38.014	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.876	-0.934	34.106	0.030	0.030	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.910	-0.965	37.309	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	215	GLY	0	0.027	0.029	39.347	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	216	THR	0	-0.056	-0.032	39.874	0.002	0.002	0.000	0.000	0.000	0.000
218	A	217	GLY	0	-0.058	-0.034	41.703	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.034	0.003	43.946	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	219	GLU	-1	-0.918	-0.958	46.478	0.007	0.007	0.000	0.000	0.000	0.000
221	A	220	LEU	0	0.011	0.001	49.566	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.879	-0.947	50.782	0.005	0.005	0.000	0.000	0.000	0.000
223	A	222	ASP	-1	-0.902	-0.951	48.320	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	223	ALA	0	-0.052	-0.025	46.369	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	224	LEU	0	0.012	0.003	47.040	0.000	0.000	0.000	0.000	0.000	0.000
226	A	225	ALA	0	-0.006	-0.003	49.394	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	226	LEU	0	-0.088	-0.045	41.938	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	227	GLU	-1	-0.927	-0.969	44.886	0.012	0.012	0.000	0.000	0.000	0.000
229	A	228	LEU	0	0.016	0.013	45.951	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	229	ARG	1	0.928	0.968	45.480	0.010	0.010	0.000	0.000	0.000	0.000
231	A	230	LYS	1	0.898	0.952	38.918	0.008	0.008	0.000	0.000	0.000	0.000
232	A	231	TYR	0	-0.022	-0.008	44.010	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.896	-0.970	46.331	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	233	GLU	-1	-1.005	-1.005	41.957	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	234	ILE	0	0.004	0.029	40.575	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	LEU	0	0.010	0.013	43.640	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.906	0.963	44.959	0.021	0.021	0.000	0.000	0.000	0.000
238	A	237	THR	0	-0.055	-0.019	40.619	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.792	-0.912	41.619	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	239	ASP	-1	-0.767	-0.864	38.432	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	240	ARG	1	0.927	0.976	41.747	0.008	0.008	0.000	0.000	0.000	0.000
242	A	241	LEU	0	-0.024	-0.015	44.666	0.003	0.003	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.780	-0.866	41.815	0.013	0.013	0.000	0.000	0.000	0.000
244	A	243	GLY	0	0.022	0.025	44.622	0.003	0.003	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.034	-0.019	45.335	0.002	0.002	0.000	0.000	0.000	0.000
246	A	245	ARG	1	0.863	0.930	45.762	0.004	0.004	0.000	0.000	0.000	0.000
247	A	246	ALA	0	0.043	0.032	45.112	0.001	0.001	0.000	0.000	0.000	0.000
248	A	247	PHE	0	0.025	0.013	47.191	0.003	0.003	0.000	0.000	0.000	0.000
249	A	248	ALA	0	-0.044	-0.024	49.487	0.002	0.002	0.000	0.000	0.000	0.000
250	A	249	GLU	-1	-0.867	-0.934	48.827	0.013	0.013	0.000	0.000	0.000	0.000
251	A	250	LYS	1	0.759	0.892	50.012	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	251	ARG	1	0.768	0.854	43.924	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	252	ALA	0	0.038	0.020	41.144	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	253	PRO	0	-0.005	-0.010	40.779	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	254	VAL	0	-0.003	0.000	37.447	0.003	0.003	0.000	0.000	0.000	0.000
256	A	255	TYR	0	-0.048	-0.023	36.907	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	256	LYS	1	0.880	0.912	35.679	0.008	0.008	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.036	0.022	34.335	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	258	ARG	1	0.887	0.933	35.405	0.021	0.021	0.000	0.000	0.000	0.000

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