FMO DATABASE

FMODB ID: 1JG8Z

Calculation Name: 1XKR-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XKR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X006

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	206
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2306199.445311
FMO2-HF: Nuclear repulsion	2226090.343637
FMO2-HF: Total energy	-80109.101674
FMO2-MP2: Total energy	-80338.61637

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.
-12.91	-8.872	2.834	-3.183	-3.689	-0.015

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 : 0.014 / q_NPA : 0.009

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	0.941	0.962	2.208	-10.217	-6.414	2.833	-3.147	-3.489	-0.015
4	A	3	ILE	0	0.028	0.026	4.507	1.387	1.622	0.001	-0.036	-0.200	0.000
5	A	4	SER	0	-0.064	-0.031	7.304	0.322	0.322	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.774	-0.913	9.849	-1.570	-1.570	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.899	0.961	12.834	0.911	0.911	0.000	0.000	0.000	0.000
8	A	7	GLN	0	0.015	-0.005	10.245	-0.255	-0.255	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.915	0.954	9.309	2.227	2.227	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.903	-0.955	14.175	-0.640	-0.640	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.014	0.013	17.040	0.073	0.073	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.015	-0.013	13.899	0.061	0.061	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.953	0.987	17.928	0.689	0.689	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.957	-0.981	20.002	-0.508	-0.508	0.000	0.000	0.000	0.000
15	A	14	ILE	0	0.004	0.006	19.882	0.050	0.050	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.011	0.000	21.807	0.045	0.045	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.036	-0.029	23.220	0.081	0.081	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.037	0.006	25.892	0.044	0.044	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.013	0.001	26.510	0.032	0.032	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.020	0.004	27.174	0.028	0.028	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.058	0.030	28.912	0.028	0.028	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.017	-0.018	30.996	0.042	0.042	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.001	0.001	30.939	0.022	0.022	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.009	-0.006	32.939	0.019	0.019	0.000	0.000	0.000	0.000
25	A	24	THR	0	0.001	0.011	34.741	0.022	0.022	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.003	-0.003	36.159	0.015	0.015	0.000	0.000	0.000	0.000
27	A	26	ILE	0	0.040	0.003	33.939	0.014	0.014	0.000	0.000	0.000	0.000
28	A	27	SER	0	-0.023	-0.017	38.025	0.013	0.013	0.000	0.000	0.000	0.000
29	A	28	TYR	0	-0.069	-0.038	40.444	0.015	0.015	0.000	0.000	0.000	0.000
30	A	29	MET	0	-0.065	-0.008	39.872	0.005	0.005	0.000	0.000	0.000	0.000
31	A	30	ILE	0	-0.028	-0.016	39.571	0.008	0.008	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.056	-0.008	43.174	0.006	0.006	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.823	0.886	42.394	0.167	0.167	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.853	0.938	38.822	0.199	0.199	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.021	-0.006	35.500	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.890	-0.930	34.214	-0.236	-0.236	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.009	-0.007	29.027	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	SER	0	-0.027	0.001	27.956	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.009	-0.003	21.736	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	39	PRO	0	-0.002	0.015	23.088	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.070	-0.057	18.435	-0.068	-0.068	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.034	0.026	14.784	0.028	0.028	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.963	-0.967	13.460	-1.010	-1.010	0.000	0.000	0.000	0.000
44	A	43	ILE	0	-0.054	-0.034	9.126	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	44	VAL	0	0.019	0.010	10.525	-0.213	-0.213	0.000	0.000	0.000	0.000
46	A	45	PRO	0	0.013	0.011	9.655	0.037	0.037	0.000	0.000	0.000	0.000
47	A	46	ILE	0	0.085	0.022	11.693	0.108	0.108	0.000	0.000	0.000	0.000
48	A	47	SER	0	0.030	0.023	13.986	0.037	0.037	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.845	0.905	13.054	0.544	0.544	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.055	0.041	15.943	0.014	0.014	0.000	0.000	0.000	0.000
51	A	50	ILE	0	-0.009	0.012	18.051	0.035	0.035	0.000	0.000	0.000	0.000
52	A	51	PHE	0	-0.093	-0.053	17.801	0.042	0.042	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.005	0.022	16.962	0.015	0.015	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.032	-0.002	20.989	0.023	0.023	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.942	0.959	24.432	0.291	0.291	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.848	-0.929	27.325	-0.176	-0.176	0.000	0.000	0.000	0.000
57	A	56	PRO	0	-0.037	-0.018	25.342	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.912	-0.994	27.054	-0.146	-0.146	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.841	-0.896	30.153	-0.233	-0.233	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.050	-0.022	30.762	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.031	-0.017	28.226	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.001	-0.005	31.658	0.012	0.012	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.026	0.011	28.504	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	63	VAL	0	-0.049	-0.017	28.333	0.022	0.022	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.993	0.998	23.334	0.312	0.312	0.000	0.000	0.000	0.000
66	A	65	MET	0	-0.020	0.002	25.756	0.025	0.025	0.000	0.000	0.000	0.000
67	A	66	PRO	0	-0.030	-0.016	24.340	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.002	-0.010	21.609	0.016	0.016	0.000	0.000	0.000	0.000
69	A	68	THR	0	-0.015	-0.021	23.216	0.001	0.001	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.023	0.013	24.101	0.004	0.004	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.876	-0.944	21.877	-0.407	-0.407	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.061	-0.041	17.534	-0.081	-0.081	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.838	-0.890	18.739	-0.323	-0.323	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.026	0.009	18.141	-0.079	-0.079	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.078	-0.031	19.662	0.079	0.079	0.000	0.000	0.000	0.000
76	A	75	VAL	0	0.011	0.024	20.319	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.003	-0.006	22.204	0.055	0.055	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.008	0.002	23.685	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.016	0.005	24.450	0.027	0.027	0.000	0.000	0.000	0.000
80	A	79	MET	0	-0.017	-0.018	27.195	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.085	0.042	30.463	0.013	0.013	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.008	-0.033	31.629	0.014	0.014	0.000	0.000	0.000	0.000
83	A	82	THR	0	-0.025	-0.022	34.571	0.010	0.010	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.022	0.019	31.943	0.010	0.010	0.000	0.000	0.000	0.000
85	A	84	VAL	0	0.017	0.014	34.146	0.009	0.009	0.000	0.000	0.000	0.000
86	A	85	LYS	1	0.883	0.938	36.586	0.164	0.164	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.921	0.991	38.317	0.178	0.178	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.002	-0.005	35.044	0.007	0.007	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.013	-0.006	39.574	0.008	0.008	0.000	0.000	0.000	0.000
90	A	89	GLU	-1	-0.931	-0.944	42.079	-0.138	-0.138	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.047	-0.022	40.978	0.007	0.007	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.043	-0.011	41.851	0.005	0.005	0.000	0.000	0.000	0.000
93	A	92	THR	0	-0.056	-0.051	44.676	0.008	0.008	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.003	0.012	47.038	0.007	0.007	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.893	0.936	47.348	0.123	0.123	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.052	0.035	43.202	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	96	PRO	0	-0.066	-0.013	41.803	0.008	0.008	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.853	-0.941	43.212	-0.120	-0.120	0.000	0.000	0.000	0.000
99	A	98	ASN	0	-0.053	-0.031	41.145	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.052	0.008	35.301	0.002	0.002	0.000	0.000	0.000	0.000
101	A	100	LEU	0	0.048	0.016	37.887	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	101	ASN	0	-0.107	-0.050	40.318	0.009	0.009	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.018	0.010	38.384	0.004	0.004	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.818	-0.887	42.667	-0.134	-0.134	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.884	-0.967	43.288	-0.131	-0.131	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.035	-0.010	42.977	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	106	SER	0	0.028	-0.015	41.927	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.002	0.015	38.971	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.028	-0.023	38.163	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	109	ALA	0	-0.006	0.008	38.873	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	110	LEU	0	0.032	0.005	35.696	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	111	ARG	1	0.865	0.933	34.320	0.191	0.191	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.875	-0.944	34.192	-0.237	-0.237	0.000	0.000	0.000	0.000
114	A	113	ILE	0	0.006	-0.007	33.141	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.027	-0.003	30.979	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	115	ASN	0	-0.051	-0.030	30.367	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	116	ILE	0	-0.008	0.013	31.646	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	117	MET	0	-0.012	0.002	28.508	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	118	CYS	0	-0.030	-0.014	26.645	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	119	GLY	0	0.054	0.029	26.987	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.057	-0.054	29.028	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	121	TYR	0	0.001	0.009	19.511	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	122	VAL	0	0.022	0.002	24.164	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.018	-0.004	25.435	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	124	ALA	0	0.025	0.018	25.556	0.002	0.002	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.016	-0.018	19.047	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.017	-0.013	22.994	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	127	ASP	-1	-0.887	-0.936	24.759	-0.350	-0.350	0.000	0.000	0.000	0.000
129	A	128	PHE	0	-0.075	-0.048	23.587	0.010	0.010	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.043	-0.007	18.426	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	130	GLY	0	-0.015	0.001	22.401	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	131	PHE	0	-0.093	-0.048	18.137	0.004	0.004	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.916	0.951	24.128	0.312	0.312	0.000	0.000	0.000	0.000
134	A	133	ILE	0	-0.037	-0.017	22.249	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.894	-0.923	25.909	-0.262	-0.262	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.016	-0.031	26.804	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.018	-0.007	27.823	0.027	0.027	0.000	0.000	0.000	0.000
138	A	137	PRO	0	-0.029	-0.026	30.257	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	138	PRO	0	0.029	0.023	30.354	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	139	GLN	0	-0.011	-0.014	28.712	0.019	0.019	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.016	0.001	30.349	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	141	VAL	0	0.024	0.017	28.888	0.015	0.015	0.000	0.000	0.000	0.000
143	A	142	ILE	0	-0.020	-0.016	32.061	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	143	ASP	-1	-0.822	-0.911	30.441	-0.173	-0.173	0.000	0.000	0.000	0.000
145	A	144	MET	0	-0.089	-0.019	29.581	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	145	ILE	0	0.013	0.001	24.844	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	146	SER	0	0.014	-0.011	24.893	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.023	0.017	25.032	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	148	ILE	0	0.027	0.018	24.402	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	149	PHE	0	0.000	-0.027	19.901	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.028	0.015	20.832	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	151	GLU	-1	-0.928	-0.972	21.908	-0.211	-0.211	0.000	0.000	0.000	0.000
153	A	152	ALA	0	-0.023	-0.009	20.182	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	153	SER	0	-0.038	-0.050	17.377	-0.052	-0.052	0.000	0.000	0.000	0.000
155	A	154	ILE	0	-0.055	-0.023	17.400	0.009	0.009	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.916	-0.954	19.270	-0.252	-0.252	0.000	0.000	0.000	0.000
157	A	156	GLU	-1	-0.942	-0.972	14.684	-0.536	-0.536	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.078	-0.042	11.909	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.985	-0.962	15.318	-0.120	-0.120	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.935	-0.976	17.133	-0.079	-0.079	0.000	0.000	0.000	0.000
161	A	160	ASN	0	-0.102	-0.060	12.283	-0.051	-0.051	0.000	0.000	0.000	0.000
162	A	161	SER	0	0.000	-0.012	9.063	0.067	0.067	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.949	-0.951	7.504	-1.168	-1.168	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.802	-0.913	8.730	-1.017	-1.017	0.000	0.000	0.000	0.000
165	A	164	GLN	0	-0.093	-0.036	6.171	-0.293	-0.293	0.000	0.000	0.000	0.000
166	A	165	ILE	0	0.025	0.024	9.989	0.105	0.105	0.000	0.000	0.000	0.000
167	A	166	VAL	0	-0.049	-0.025	13.103	-0.200	-0.200	0.000	0.000	0.000	0.000
168	A	167	PHE	0	0.012	-0.004	15.233	0.160	0.160	0.000	0.000	0.000	0.000
169	A	168	VAL	0	0.032	-0.001	17.347	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.877	-0.926	20.215	-0.420	-0.420	0.000	0.000	0.000	0.000
171	A	170	THR	0	-0.026	-0.042	23.245	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.017	0.009	26.423	0.025	0.025	0.000	0.000	0.000	0.000
173	A	172	LEU	0	0.008	0.005	29.181	0.007	0.007	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.921	0.948	32.573	0.215	0.215	0.000	0.000	0.000	0.000
175	A	174	VAL	0	0.019	0.015	35.462	0.004	0.004	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.897	-0.976	39.078	-0.168	-0.168	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.950	-0.941	41.415	-0.140	-0.140	0.000	0.000	0.000	0.000
178	A	177	GLU	-1	-0.893	-0.967	39.670	-0.162	-0.162	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.958	-0.986	39.285	-0.179	-0.179	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.905	-0.942	34.965	-0.217	-0.217	0.000	0.000	0.000	0.000
181	A	180	PRO	0	-0.078	-0.040	32.136	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.010	-0.008	32.920	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	182	THR	0	-0.025	-0.010	26.923	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	183	SER	0	-0.037	-0.014	28.133	0.025	0.025	0.000	0.000	0.000	0.000
185	A	184	TYR	0	0.019	0.019	22.823	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	185	MET	0	-0.028	-0.007	22.853	0.043	0.043	0.000	0.000	0.000	0.000
187	A	186	MET	0	-0.013	0.016	18.344	-0.065	-0.065	0.000	0.000	0.000	0.000
188	A	187	MET	0	-0.020	0.006	17.343	0.046	0.046	0.000	0.000	0.000	0.000
189	A	188	ILE	0	0.022	-0.001	16.079	-0.140	-0.140	0.000	0.000	0.000	0.000
190	A	189	PRO	0	-0.035	-0.018	12.943	0.086	0.086	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.982	0.994	14.384	0.412	0.412	0.000	0.000	0.000	0.000
192	A	191	PRO	0	0.042	0.010	11.807	-0.122	-0.122	0.000	0.000	0.000	0.000
193	A	192	GLY	0	-0.018	-0.012	10.828	0.090	0.090	0.000	0.000	0.000	0.000
194	A	193	TYR	0	-0.015	-0.025	11.893	-0.071	-0.071	0.000	0.000	0.000	0.000
195	A	194	LEU	0	0.052	0.035	8.999	-0.054	-0.054	0.000	0.000	0.000	0.000
196	A	195	VAL	0	-0.013	-0.015	8.036	-0.153	-0.153	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.954	0.982	10.741	0.724	0.724	0.000	0.000	0.000	0.000
198	A	197	ILE	0	0.035	0.023	14.341	0.086	0.086	0.000	0.000	0.000	0.000
199	A	198	PHE	0	0.000	-0.029	9.966	0.028	0.028	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.968	-0.969	13.499	-0.646	-0.646	0.000	0.000	0.000	0.000
201	A	200	ARG	1	0.850	0.933	14.730	0.686	0.686	0.000	0.000	0.000	0.000
202	A	201	MET	0	-0.031	0.015	15.316	0.031	0.031	0.000	0.000	0.000	0.000
203	A	202	GLY	0	-0.010	0.002	17.391	0.058	0.058	0.000	0.000	0.000	0.000
204	A	203	ILE	0	0.019	-0.015	15.421	-0.097	-0.097	0.000	0.000	0.000	0.000
205	A	204	GLN	0	-0.041	-0.014	14.837	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	205	NME	0	-0.023	0.010	11.777	0.012	0.012	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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