FMO DATABASE

FMODB ID: R92V8

Calculation Name: 5J3N-B-Xray372

Preferred Name:

Target Type:

Ligand Name: [(4z)-2-(1-amino-2-hydroxyethyl)-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid

ligand 3-letter code: GYS

PDB ID: 5J3N

Chain ID: B

ChEMBL ID:

UniProt ID: P42212

Base Structure: X-ray

Registration Date: 2023-09-19

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2991066.156407
FMO2-HF: Nuclear repulsion	2899850.910807
FMO2-HF: Total energy	-91215.245599
FMO2-MP2: Total energy	-91483.258671

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(B:7:HIS)

Summations of interaction energy for fragment #1(B:7: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.
-35.828	-21.749	4.638	-7.378	-11.336	-0.037

Interaction energy analysis for fragmet #1(B:7:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.022

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	B	9	LYS	1	0.892	0.922	3.740	-1.386	0.347	-0.012	-0.879	-0.842	0.002
4	B	10	GLY	0	0.013	0.014	6.434	-0.148	-0.148	0.000	0.000	0.000	0.000
5	B	11	GLU	-1	-0.899	-0.968	2.442	-24.477	-18.070	1.567	-4.105	-3.869	-0.050
6	B	12	GLU	-1	-0.906	-0.956	5.130	-1.413	-1.293	-0.001	0.000	-0.118	0.000
7	B	13	LEU	0	-0.078	-0.036	7.787	0.197	0.197	0.000	0.000	0.000	0.000
8	B	14	PHE	0	-0.002	-0.016	9.625	0.144	0.144	0.000	0.000	0.000	0.000
9	B	15	THR	0	-0.051	-0.025	9.063	0.018	0.018	0.000	0.000	0.000	0.000
10	B	16	GLY	0	-0.004	0.005	11.513	0.052	0.052	0.000	0.000	0.000	0.000
11	B	17	VAL	0	-0.042	-0.015	15.267	-0.037	-0.037	0.000	0.000	0.000	0.000
12	B	18	VAL	0	-0.002	0.012	14.842	0.036	0.036	0.000	0.000	0.000	0.000
13	B	19	PRO	0	0.025	0.020	18.137	0.000	0.000	0.000	0.000	0.000	0.000
14	B	20	ILE	0	-0.027	-0.027	19.158	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	21	LEU	0	0.003	0.005	22.178	0.024	0.024	0.000	0.000	0.000	0.000
16	B	22	VAL	0	-0.025	-0.012	23.720	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	23	GLU	-1	-0.900	-0.935	25.894	-0.130	-0.130	0.000	0.000	0.000	0.000
18	B	24	LEU	0	-0.025	-0.016	28.009	0.001	0.001	0.000	0.000	0.000	0.000
19	B	25	ASP	-1	-0.860	-0.903	30.230	-0.074	-0.074	0.000	0.000	0.000	0.000
20	B	26	GLY	0	-0.001	-0.013	32.879	0.003	0.003	0.000	0.000	0.000	0.000
21	B	27	ASP	-1	-0.961	-0.977	34.840	-0.035	-0.035	0.000	0.000	0.000	0.000
22	B	28	VAL	0	0.043	0.020	36.379	0.003	0.003	0.000	0.000	0.000	0.000
23	B	29	ASN	0	0.005	-0.015	38.812	0.000	0.000	0.000	0.000	0.000	0.000
24	B	30	GLY	0	-0.013	0.004	41.607	0.001	0.001	0.000	0.000	0.000	0.000
25	B	31	HIS	0	-0.033	-0.011	41.600	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	32	LYS	1	0.940	0.959	39.418	0.034	0.034	0.000	0.000	0.000	0.000
27	B	33	PHE	0	-0.061	-0.033	33.899	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	34	SER	0	0.050	0.005	34.941	0.004	0.004	0.000	0.000	0.000	0.000
29	B	35	VAL	0	-0.080	-0.040	31.033	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	36	SER	0	0.013	0.002	30.922	0.002	0.002	0.000	0.000	0.000	0.000
31	B	37	GLY	0	-0.012	-0.014	28.348	0.000	0.000	0.000	0.000	0.000	0.000
32	B	38	GLU	-1	-0.953	-0.955	26.384	-0.206	-0.206	0.000	0.000	0.000	0.000
33	B	39	GLY	0	-0.004	-0.016	25.374	0.004	0.004	0.000	0.000	0.000	0.000
34	B	40	GLU	-1	-0.945	-0.967	21.360	-0.433	-0.433	0.000	0.000	0.000	0.000
35	B	41	GLY	0	0.041	0.004	18.107	0.017	0.017	0.000	0.000	0.000	0.000
36	B	42	ASP	-1	-0.850	-0.920	15.467	-1.033	-1.033	0.000	0.000	0.000	0.000
37	B	43	ALA	0	0.021	0.001	11.482	0.006	0.006	0.000	0.000	0.000	0.000
38	B	44	THR	0	-0.042	-0.003	11.911	-0.289	-0.289	0.000	0.000	0.000	0.000
39	B	45	TYR	0	-0.113	-0.074	12.935	-0.025	-0.025	0.000	0.000	0.000	0.000
40	B	46	GLY	0	-0.018	0.007	14.710	0.073	0.073	0.000	0.000	0.000	0.000
41	B	47	LYS	1	0.907	0.978	15.735	0.606	0.606	0.000	0.000	0.000	0.000
42	B	48	LEU	0	0.053	0.028	18.186	-0.027	-0.027	0.000	0.000	0.000	0.000
43	B	49	THR	0	-0.037	-0.021	21.141	0.020	0.020	0.000	0.000	0.000	0.000
44	B	50	LEU	0	0.030	0.014	22.432	0.001	0.001	0.000	0.000	0.000	0.000
45	B	51	LYS	1	0.821	0.905	26.449	0.192	0.192	0.000	0.000	0.000	0.000
46	B	52	PHE	0	0.033	0.013	25.678	0.002	0.002	0.000	0.000	0.000	0.000
47	B	53	ILE	0	-0.023	-0.036	31.356	0.007	0.007	0.000	0.000	0.000	0.000
48	B	54	CYS	0	-0.015	0.010	34.561	0.004	0.004	0.000	0.000	0.000	0.000
49	B	55	THR	0	-0.042	-0.030	35.604	0.006	0.006	0.000	0.000	0.000	0.000
50	B	56	THR	0	0.020	0.009	38.255	0.004	0.004	0.000	0.000	0.000	0.000
51	B	57	GLY	0	-0.009	0.004	40.805	0.006	0.006	0.000	0.000	0.000	0.000
52	B	58	LYS	1	0.899	0.954	41.262	0.074	0.074	0.000	0.000	0.000	0.000
53	B	59	LEU	0	0.022	0.011	35.235	0.005	0.005	0.000	0.000	0.000	0.000
54	B	60	PRO	0	-0.035	-0.013	38.374	0.000	0.000	0.000	0.000	0.000	0.000
55	B	61	VAL	0	0.009	0.011	35.265	0.005	0.005	0.000	0.000	0.000	0.000
56	B	62	PRO	0	0.047	0.020	36.566	-0.006	-0.006	0.000	0.000	0.000	0.000
57	B	63	TRP	0	0.003	-0.006	32.374	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	64	PRO	0	0.062	0.026	31.616	-0.008	-0.008	0.000	0.000	0.000	0.000
59	B	65	THR	0	-0.081	-0.042	30.728	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	66	LEU	0	0.030	0.011	29.898	0.006	0.006	0.000	0.000	0.000	0.000
61	B	67	VAL	0	0.021	0.030	25.716	-0.009	-0.009	0.000	0.000	0.000	0.000
62	B	68	THR	0	-0.060	-0.050	24.185	-0.019	-0.019	0.000	0.000	0.000	0.000
63	B	69	THR	0	-0.002	0.003	23.603	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	70	PHE	0	0.043	0.026	24.439	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	72	GYS	1	-0.042	-0.036	20.278	0.259	0.259	0.000	0.000	0.000	0.000
66	B	74	VAL	-1	0.080	0.049	17.586	-0.282	-0.282	0.000	0.000	0.000	0.000
67	B	75	GLN	0	0.018	-0.007	14.935	-0.050	-0.050	0.000	0.000	0.000	0.000
68	B	76	CYS	0	0.022	0.032	11.624	-0.054	-0.054	0.000	0.000	0.000	0.000
69	B	77	PHE	0	0.026	0.001	11.581	-0.241	-0.241	0.000	0.000	0.000	0.000
70	B	78	SER	0	-0.029	-0.021	11.796	0.021	0.021	0.000	0.000	0.000	0.000
71	B	79	ARG	1	0.993	1.005	11.286	1.077	1.077	0.000	0.000	0.000	0.000
72	B	80	TYR	0	-0.014	-0.031	7.374	0.157	0.157	0.000	0.000	0.000	0.000
73	B	81	PRO	0	-0.013	-0.007	7.930	-0.553	-0.553	0.000	0.000	0.000	0.000
74	B	82	ASP	-1	-0.827	-0.936	5.351	-3.924	-3.924	0.000	0.000	0.000	0.000
75	B	83	HIS	0	-0.116	-0.061	3.859	-2.468	-2.286	0.000	-0.061	-0.121	0.000
76	B	84	MET	0	-0.072	-0.031	5.996	0.970	0.970	0.000	0.000	0.000	0.000
77	B	85	LYS	1	0.990	1.015	2.721	5.319	6.448	1.734	-0.749	-2.113	0.004
78	B	86	ARG	1	0.911	0.973	2.923	-5.721	-2.062	0.648	-1.373	-2.933	0.007
79	B	87	HIS	0	-0.007	-0.011	3.875	-1.046	-0.737	0.051	0.060	-0.420	0.002
80	B	88	ASP	-1	-0.766	-0.881	5.250	-2.047	-2.047	0.000	0.000	0.000	0.000
81	B	89	PHE	0	0.013	0.010	6.432	-0.282	-0.282	0.000	0.000	0.000	0.000
82	B	90	PHE	0	0.027	0.034	8.709	-0.053	-0.053	0.000	0.000	0.000	0.000
83	B	91	LYS	1	0.802	0.895	6.840	1.890	1.890	0.000	0.000	0.000	0.000
84	B	92	SER	0	-0.060	-0.047	5.991	0.246	0.246	0.000	0.000	0.000	0.000
85	B	93	ALA	0	0.002	0.005	7.433	0.243	0.243	0.000	0.000	0.000	0.000
86	B	94	MET	0	-0.051	0.043	10.267	0.126	0.126	0.000	0.000	0.000	0.000
87	B	95	PRO	0	-0.007	-0.028	11.076	0.013	0.013	0.000	0.000	0.000	0.000
88	B	96	GLU	-1	-0.833	-0.921	13.978	0.087	0.087	0.000	0.000	0.000	0.000
89	B	97	GLY	0	0.055	0.001	14.578	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	98	TYR	0	-0.030	-0.027	13.432	0.044	0.044	0.000	0.000	0.000	0.000
91	B	99	VAL	0	0.004	0.012	16.796	-0.028	-0.028	0.000	0.000	0.000	0.000
92	B	100	GLN	0	0.041	0.008	18.665	0.004	0.004	0.000	0.000	0.000	0.000
93	B	101	GLU	-1	-0.957	-0.984	20.672	0.037	0.037	0.000	0.000	0.000	0.000
94	B	102	ARG	1	0.796	0.855	20.957	0.152	0.152	0.000	0.000	0.000	0.000
95	B	103	THR	0	-0.056	-0.016	25.758	0.008	0.008	0.000	0.000	0.000	0.000
96	B	104	ILE	0	-0.004	0.008	27.424	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	105	PHE	0	-0.009	-0.020	30.084	0.004	0.004	0.000	0.000	0.000	0.000
98	B	106	PHE	0	-0.007	-0.005	32.516	-0.008	-0.008	0.000	0.000	0.000	0.000
99	B	107	LYS	1	0.956	0.978	35.506	0.042	0.042	0.000	0.000	0.000	0.000
100	B	108	ASP	-1	-0.917	-0.955	37.649	-0.042	-0.042	0.000	0.000	0.000	0.000
101	B	109	ASP	-1	-0.821	-0.912	39.114	-0.054	-0.054	0.000	0.000	0.000	0.000
102	B	110	GLY	0	0.046	0.041	38.753	0.005	0.005	0.000	0.000	0.000	0.000
103	B	111	ASN	0	-0.049	-0.023	33.672	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	112	TYR	0	0.048	-0.005	31.122	0.004	0.004	0.000	0.000	0.000	0.000
105	B	113	LYS	1	0.889	0.933	30.289	0.014	0.014	0.000	0.000	0.000	0.000
106	B	114	THR	0	0.003	-0.002	26.084	-0.008	-0.008	0.000	0.000	0.000	0.000
107	B	115	ARG	1	0.943	0.981	24.920	0.004	0.004	0.000	0.000	0.000	0.000
108	B	116	ALA	0	0.022	0.014	22.761	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	117	GLU	-1	-0.935	-0.964	21.246	-0.016	-0.016	0.000	0.000	0.000	0.000
110	B	118	VAL	0	-0.001	0.009	16.564	-0.018	-0.018	0.000	0.000	0.000	0.000
111	B	119	LYS	1	0.948	0.969	16.978	0.103	0.103	0.000	0.000	0.000	0.000
112	B	120	PHE	0	0.031	0.018	13.503	-0.017	-0.017	0.000	0.000	0.000	0.000
113	B	121	GLU	-1	-0.855	-0.928	18.380	-0.081	-0.081	0.000	0.000	0.000	0.000
114	B	122	GLY	0	-0.013	-0.006	21.321	-0.007	-0.007	0.000	0.000	0.000	0.000
115	B	123	ASP	-1	-0.923	-0.975	18.934	-0.281	-0.281	0.000	0.000	0.000	0.000
116	B	124	THR	0	-0.010	0.002	19.302	-0.056	-0.056	0.000	0.000	0.000	0.000
117	B	125	LEU	0	-0.026	0.004	15.858	0.024	0.024	0.000	0.000	0.000	0.000
118	B	126	VAL	0	-0.017	-0.019	19.021	0.010	0.010	0.000	0.000	0.000	0.000
119	B	127	ASN	0	0.017	0.008	20.610	0.021	0.021	0.000	0.000	0.000	0.000
120	B	128	ARG	1	0.825	0.912	22.388	0.132	0.132	0.000	0.000	0.000	0.000
121	B	129	ILE	0	-0.008	-0.015	25.132	0.012	0.012	0.000	0.000	0.000	0.000
122	B	130	GLU	-1	-0.943	-0.953	27.215	-0.019	-0.019	0.000	0.000	0.000	0.000
123	B	131	LEU	0	-0.011	-0.022	29.551	0.001	0.001	0.000	0.000	0.000	0.000
124	B	132	LYS	1	0.945	0.962	31.602	0.014	0.014	0.000	0.000	0.000	0.000
125	B	133	GLY	0	-0.010	-0.007	34.142	0.000	0.000	0.000	0.000	0.000	0.000
126	B	134	ILE	0	-0.041	-0.009	36.482	0.002	0.002	0.000	0.000	0.000	0.000
127	B	135	ASP	-1	-0.914	-0.967	39.243	-0.017	-0.017	0.000	0.000	0.000	0.000
128	B	136	PHE	0	-0.017	-0.010	35.770	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	137	LYS	1	0.876	0.931	41.866	0.042	0.042	0.000	0.000	0.000	0.000
130	B	138	ASP	-1	-0.902	-0.954	44.480	-0.043	-0.043	0.000	0.000	0.000	0.000
131	B	139	ASP	-1	-0.916	-0.962	46.774	-0.059	-0.059	0.000	0.000	0.000	0.000
132	B	140	GLY	0	-0.027	-0.018	43.469	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	141	ASN	0	-0.005	-0.028	40.234	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	142	ILE	0	0.017	0.011	36.878	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	143	LEU	0	-0.008	-0.011	39.771	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	144	GLY	0	0.030	0.027	42.587	0.000	0.000	0.000	0.000	0.000	0.000
137	B	145	HIS	0	-0.150	-0.068	40.499	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	146	LYS	1	0.926	0.981	42.099	0.062	0.062	0.000	0.000	0.000	0.000
139	B	147	LEU	0	-0.075	-0.021	35.992	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	148	GLU	-1	-0.813	-0.902	37.717	-0.142	-0.142	0.000	0.000	0.000	0.000
141	B	149	TYR	0	-0.096	-0.057	34.522	-0.004	-0.004	0.000	0.000	0.000	0.000
142	B	150	ASN	0	0.014	-0.003	33.741	-0.020	-0.020	0.000	0.000	0.000	0.000
143	B	151	TYR	0	-0.063	-0.053	26.642	0.010	0.010	0.000	0.000	0.000	0.000
144	B	152	ASN	0	-0.016	0.018	29.986	-0.012	-0.012	0.000	0.000	0.000	0.000
145	B	153	GLU	-1	-0.895	-0.942	25.223	-0.327	-0.327	0.000	0.000	0.000	0.000
146	B	154	HIS	0	0.018	-0.004	24.311	0.043	0.043	0.000	0.000	0.000	0.000
147	B	155	LEU	0	-0.022	-0.001	21.063	-0.037	-0.037	0.000	0.000	0.000	0.000
148	B	156	VAL	0	-0.031	-0.010	18.281	0.037	0.037	0.000	0.000	0.000	0.000
149	B	157	TYR	0	0.007	-0.006	18.343	-0.020	-0.020	0.000	0.000	0.000	0.000
150	B	158	ILE	0	0.051	0.029	13.135	0.025	0.025	0.000	0.000	0.000	0.000
151	B	159	MET	0	-0.042	-0.027	15.967	0.035	0.035	0.000	0.000	0.000	0.000
152	B	160	ALA	0	0.012	0.004	13.223	-0.012	-0.012	0.000	0.000	0.000	0.000
153	B	161	ASP	-1	-0.877	-0.953	14.797	0.215	0.215	0.000	0.000	0.000	0.000
154	B	162	LYS	1	0.962	0.969	12.825	-0.879	-0.879	0.000	0.000	0.000	0.000
155	B	163	GLN	0	0.016	0.016	16.624	-0.012	-0.012	0.000	0.000	0.000	0.000
156	B	164	LYS	1	0.890	0.941	18.974	-0.211	-0.211	0.000	0.000	0.000	0.000
157	B	165	ASN	0	0.004	0.013	13.421	0.058	0.058	0.000	0.000	0.000	0.000
158	B	166	GLY	0	0.089	0.038	13.565	-0.020	-0.020	0.000	0.000	0.000	0.000
159	B	167	THR	0	-0.037	-0.006	12.481	0.069	0.069	0.000	0.000	0.000	0.000
160	B	168	LYS	1	0.890	0.959	15.387	-0.134	-0.134	0.000	0.000	0.000	0.000
161	B	169	ALA	0	0.018	0.004	17.580	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	170	ILE	0	-0.027	-0.010	19.822	0.008	0.008	0.000	0.000	0.000	0.000
163	B	171	PHE	0	-0.029	-0.017	21.902	-0.016	-0.016	0.000	0.000	0.000	0.000
164	B	172	GLN	0	-0.016	-0.017	24.815	0.001	0.001	0.000	0.000	0.000	0.000
165	B	173	VAL	0	-0.043	-0.006	26.819	-0.012	-0.012	0.000	0.000	0.000	0.000
166	B	174	HIS	0	0.006	0.001	29.115	0.014	0.014	0.000	0.000	0.000	0.000
167	B	175	HIS	0	0.006	0.005	30.760	-0.016	-0.016	0.000	0.000	0.000	0.000
168	B	176	ASN	0	0.046	0.023	34.249	0.010	0.010	0.000	0.000	0.000	0.000
169	B	177	ILE	0	-0.046	-0.020	37.184	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	178	GLU	-1	-0.932	-0.987	40.501	-0.118	-0.118	0.000	0.000	0.000	0.000
171	B	179	ASP	-1	-0.961	-0.979	42.640	-0.078	-0.078	0.000	0.000	0.000	0.000
172	B	180	GLY	0	-0.014	0.002	43.422	0.005	0.005	0.000	0.000	0.000	0.000
173	B	181	GLY	0	-0.034	-0.012	41.653	0.004	0.004	0.000	0.000	0.000	0.000
174	B	182	VAL	0	-0.003	-0.008	35.471	-0.007	-0.007	0.000	0.000	0.000	0.000
175	B	183	GLN	0	-0.039	-0.008	36.006	0.011	0.011	0.000	0.000	0.000	0.000
176	B	184	LEU	0	-0.026	-0.015	33.346	-0.007	-0.007	0.000	0.000	0.000	0.000
177	B	185	ALA	0	0.073	0.026	31.009	0.007	0.007	0.000	0.000	0.000	0.000
178	B	186	ASP	-1	-0.881	-0.905	29.345	-0.064	-0.064	0.000	0.000	0.000	0.000
179	B	187	HIS	0	-0.010	0.000	25.095	-0.005	-0.005	0.000	0.000	0.000	0.000
180	B	188	TYR	0	-0.025	-0.017	24.875	0.014	0.014	0.000	0.000	0.000	0.000
181	B	189	GLN	0	0.002	-0.014	18.258	-0.014	-0.014	0.000	0.000	0.000	0.000
182	B	190	GLN	0	-0.042	-0.025	19.773	0.026	0.026	0.000	0.000	0.000	0.000
183	B	191	ASN	0	0.021	0.028	15.876	-0.023	-0.023	0.000	0.000	0.000	0.000
184	B	192	THR	0	0.017	0.006	16.598	0.049	0.049	0.000	0.000	0.000	0.000
185	B	193	PRO	0	0.033	0.026	13.598	-0.057	-0.057	0.000	0.000	0.000	0.000
186	B	194	ILE	0	-0.058	-0.020	15.703	0.027	0.027	0.000	0.000	0.000	0.000
187	B	195	GLY	0	-0.006	0.001	16.245	0.016	0.016	0.000	0.000	0.000	0.000
188	B	196	ASP	-1	-0.902	-0.953	16.731	0.298	0.298	0.000	0.000	0.000	0.000
189	B	197	GLY	0	-0.071	-0.028	13.040	0.075	0.075	0.000	0.000	0.000	0.000
190	B	198	PRO	0	-0.043	-0.016	9.120	0.001	0.001	0.000	0.000	0.000	0.000
191	B	199	VAL	0	0.025	0.010	8.164	-0.134	-0.134	0.000	0.000	0.000	0.000
192	B	200	LEU	0	-0.039	-0.016	2.502	-0.164	0.376	0.651	-0.271	-0.920	-0.002
193	B	201	LEU	0	-0.034	-0.027	6.718	-0.381	-0.381	0.000	0.000	0.000	0.000
194	B	202	PRO	0	-0.042	-0.003	9.040	0.308	0.308	0.000	0.000	0.000	0.000
195	B	203	ASP	-1	-0.908	-0.951	9.975	0.986	0.986	0.000	0.000	0.000	0.000
196	B	204	ASN	0	-0.033	-0.026	12.378	-0.074	-0.074	0.000	0.000	0.000	0.000
197	B	205	HIS	0	-0.046	-0.013	11.278	-0.128	-0.128	0.000	0.000	0.000	0.000
198	B	206	TYR	0	0.010	0.001	15.113	0.039	0.039	0.000	0.000	0.000	0.000
199	B	207	LEU	0	0.007	-0.001	13.146	-0.081	-0.081	0.000	0.000	0.000	0.000
200	B	208	HIS	0	-0.063	-0.053	16.840	0.048	0.048	0.000	0.000	0.000	0.000
201	B	209	THR	0	-0.038	-0.019	18.997	-0.071	-0.071	0.000	0.000	0.000	0.000
202	B	210	GLN	0	0.001	-0.002	21.226	0.044	0.044	0.000	0.000	0.000	0.000
203	B	211	SER	0	-0.031	-0.068	23.690	-0.030	-0.030	0.000	0.000	0.000	0.000
204	B	212	ALA	0	0.018	0.017	26.100	0.020	0.020	0.000	0.000	0.000	0.000
205	B	213	LEU	0	0.000	-0.001	29.223	-0.007	-0.007	0.000	0.000	0.000	0.000
206	B	214	SER	0	-0.013	-0.015	31.633	0.008	0.008	0.000	0.000	0.000	0.000
207	B	215	LYS	1	0.900	0.965	34.287	0.153	0.153	0.000	0.000	0.000	0.000
208	B	216	ASP	-1	-0.760	-0.886	35.490	-0.182	-0.182	0.000	0.000	0.000	0.000
209	B	217	PRO	0	-0.009	0.003	37.159	0.010	0.010	0.000	0.000	0.000	0.000
210	B	218	ASN	0	-0.028	-0.028	40.053	0.019	0.019	0.000	0.000	0.000	0.000
211	B	219	GLU	-1	-0.818	-0.876	37.629	-0.135	-0.135	0.000	0.000	0.000	0.000
212	B	220	LYS	1	0.858	0.921	40.266	0.123	0.123	0.000	0.000	0.000	0.000
213	B	221	ARG	1	0.909	0.960	37.925	0.131	0.131	0.000	0.000	0.000	0.000
214	B	222	ASP	-1	-0.760	-0.858	39.294	-0.122	-0.122	0.000	0.000	0.000	0.000
215	B	223	HIS	0	-0.014	-0.029	35.252	-0.009	-0.009	0.000	0.000	0.000	0.000
216	B	224	MET	0	-0.026	0.008	29.155	0.006	0.006	0.000	0.000	0.000	0.000
217	B	225	VAL	0	-0.012	0.010	30.367	-0.006	-0.006	0.000	0.000	0.000	0.000
218	B	226	LEU	0	-0.012	-0.006	24.692	0.011	0.011	0.000	0.000	0.000	0.000
219	B	227	LEU	0	-0.010	-0.001	24.231	-0.020	-0.020	0.000	0.000	0.000	0.000
220	B	228	GLU	-1	-0.782	-0.829	21.248	-0.336	-0.336	0.000	0.000	0.000	0.000
221	B	229	PHE	0	-0.002	-0.008	19.441	-0.042	-0.042	0.000	0.000	0.000	0.000
222	B	230	VAL	0	0.019	0.015	15.660	0.052	0.052	0.000	0.000	0.000	0.000
223	B	231	THR	0	-0.004	-0.005	14.369	-0.153	-0.153	0.000	0.000	0.000	0.000
224	B	232	ALA	0	-0.024	0.015	11.315	0.125	0.125	0.000	0.000	0.000	0.000
225	B	233	ALA	0	0.022	-0.013	13.404	-0.119	-0.119	0.000	0.000	0.000	0.000
226	B	234	GLY	0	0.036	0.009	14.446	0.094	0.094	0.000	0.000	0.000	0.000
227	B	235	ILE	0	0.004	0.018	10.329	0.067	0.067	0.000	0.000	0.000	0.000
228	B	236	THR	0	-0.030	-0.021	12.454	-0.139	-0.139	0.000	0.000	0.000	0.000
229	B	237	HIS	0	0.021	0.007	10.309	-0.049	-0.049	0.000	0.000	0.000	0.000
230	B	238	GLY	0	0.034	0.027	7.100	0.089	0.089	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:HIS)