FMO DATABASE

FMODB ID: QY6JY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2994830.697425
FMO2-HF: Nuclear repulsion	2903614.469205
FMO2-HF: Total energy	-91216.22822
FMO2-MP2: Total energy	-91484.36384

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.
-44.045	-28.318	6.783	-8.944	-13.566	-0.066

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 : -0.061 / q_NPA : -0.031

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	0.895	0.921	3.687	-1.239	0.485	-0.011	-0.868	-0.846	0.002
4	B	10	GLY	0	0.015	0.015	6.377	-0.109	-0.109	0.000	0.000	0.000	0.000
5	B	11	GLU	-1	-0.844	-0.950	2.318	-31.424	-23.565	3.510	-5.684	-5.684	-0.079
6	B	12	GLU	-1	-0.902	-0.952	5.632	-1.876	-1.876	0.000	0.000	0.000	0.000
7	B	13	LEU	0	-0.082	-0.036	7.766	0.270	0.270	0.000	0.000	0.000	0.000
8	B	14	PHE	0	0.003	-0.018	9.611	0.191	0.191	0.000	0.000	0.000	0.000
9	B	15	THR	0	-0.045	-0.019	9.153	0.040	0.040	0.000	0.000	0.000	0.000
10	B	16	GLY	0	0.001	0.007	11.519	0.079	0.079	0.000	0.000	0.000	0.000
11	B	17	VAL	0	-0.036	-0.015	15.270	-0.039	-0.039	0.000	0.000	0.000	0.000
12	B	18	VAL	0	-0.005	0.010	14.830	0.040	0.040	0.000	0.000	0.000	0.000
13	B	19	PRO	0	0.003	0.010	18.124	0.008	0.008	0.000	0.000	0.000	0.000
14	B	20	ILE	0	-0.015	-0.021	19.105	-0.012	-0.012	0.000	0.000	0.000	0.000
15	B	21	LEU	0	-0.006	-0.001	22.146	0.033	0.033	0.000	0.000	0.000	0.000
16	B	22	VAL	0	-0.018	-0.012	23.592	-0.010	-0.010	0.000	0.000	0.000	0.000
17	B	23	GLU	-1	-0.876	-0.915	25.839	-0.173	-0.173	0.000	0.000	0.000	0.000
18	B	24	LEU	0	-0.025	-0.016	27.939	0.000	0.000	0.000	0.000	0.000	0.000
19	B	25	ASP	-1	-0.866	-0.910	30.160	-0.105	-0.105	0.000	0.000	0.000	0.000
20	B	26	GLY	0	0.001	-0.011	32.799	0.003	0.003	0.000	0.000	0.000	0.000
21	B	27	ASP	-1	-0.932	-0.970	34.763	-0.054	-0.054	0.000	0.000	0.000	0.000
22	B	28	VAL	0	0.032	0.018	36.192	0.003	0.003	0.000	0.000	0.000	0.000
23	B	29	ASN	0	0.007	-0.012	38.734	0.001	0.001	0.000	0.000	0.000	0.000
24	B	30	GLY	0	-0.013	0.004	41.531	0.002	0.002	0.000	0.000	0.000	0.000
25	B	31	HIS	0	-0.034	-0.011	41.606	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	32	LYS	1	0.908	0.953	39.343	0.052	0.052	0.000	0.000	0.000	0.000
27	B	33	PHE	0	-0.046	-0.031	33.789	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	34	SER	0	0.043	0.006	34.879	0.004	0.004	0.000	0.000	0.000	0.000
29	B	35	VAL	0	-0.075	-0.043	31.149	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	36	SER	0	0.009	-0.001	30.848	0.003	0.003	0.000	0.000	0.000	0.000
31	B	37	GLY	0	-0.008	-0.011	28.300	0.002	0.002	0.000	0.000	0.000	0.000
32	B	38	GLU	-1	-0.965	-0.961	26.361	-0.258	-0.258	0.000	0.000	0.000	0.000
33	B	39	GLY	0	0.007	-0.012	25.346	0.008	0.008	0.000	0.000	0.000	0.000
34	B	40	GLU	-1	-0.918	-0.956	21.398	-0.566	-0.566	0.000	0.000	0.000	0.000
35	B	41	GLY	0	0.061	0.012	18.098	0.027	0.027	0.000	0.000	0.000	0.000
36	B	42	ASP	-1	-0.830	-0.906	15.095	-1.236	-1.236	0.000	0.000	0.000	0.000
37	B	43	ALA	0	0.020	0.004	11.277	0.015	0.015	0.000	0.000	0.000	0.000
38	B	44	THR	0	-0.031	-0.002	11.780	-0.313	-0.313	0.000	0.000	0.000	0.000
39	B	45	TYR	0	-0.101	-0.073	12.792	-0.020	-0.020	0.000	0.000	0.000	0.000
40	B	46	GLY	0	-0.026	0.009	14.551	0.092	0.092	0.000	0.000	0.000	0.000
41	B	47	LYS	1	0.882	0.969	15.621	0.711	0.711	0.000	0.000	0.000	0.000
42	B	48	LEU	0	0.033	0.015	18.256	-0.035	-0.035	0.000	0.000	0.000	0.000
43	B	49	THR	0	-0.036	-0.028	21.093	0.027	0.027	0.000	0.000	0.000	0.000
44	B	50	LEU	0	0.022	0.021	22.399	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	51	LYS	1	0.823	0.905	26.429	0.232	0.232	0.000	0.000	0.000	0.000
46	B	52	PHE	0	0.026	0.007	25.630	0.000	0.000	0.000	0.000	0.000	0.000
47	B	53	ILE	0	-0.029	-0.038	31.319	0.010	0.010	0.000	0.000	0.000	0.000
48	B	54	CYS	0	-0.020	0.002	34.513	0.003	0.003	0.000	0.000	0.000	0.000
49	B	55	THR	0	-0.022	-0.016	35.615	0.007	0.007	0.000	0.000	0.000	0.000
50	B	56	THR	0	0.023	0.012	38.203	0.005	0.005	0.000	0.000	0.000	0.000
51	B	57	GLY	0	-0.013	0.003	40.747	0.008	0.008	0.000	0.000	0.000	0.000
52	B	58	LYS	1	0.856	0.940	41.213	0.097	0.097	0.000	0.000	0.000	0.000
53	B	59	LEU	0	0.024	0.017	35.167	0.005	0.005	0.000	0.000	0.000	0.000
54	B	60	PRO	0	-0.024	-0.009	38.453	0.001	0.001	0.000	0.000	0.000	0.000
55	B	61	VAL	0	0.020	0.018	35.256	0.007	0.007	0.000	0.000	0.000	0.000
56	B	62	PRO	0	0.038	0.020	36.492	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	63	TRP	0	0.024	-0.007	32.308	-0.006	-0.006	0.000	0.000	0.000	0.000
58	B	64	PRO	0	0.069	0.033	31.567	-0.010	-0.010	0.000	0.000	0.000	0.000
59	B	65	THR	0	-0.082	-0.039	30.682	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	66	LEU	0	0.024	0.008	29.837	0.006	0.006	0.000	0.000	0.000	0.000
61	B	67	VAL	0	0.024	0.032	25.755	-0.013	-0.013	0.000	0.000	0.000	0.000
62	B	68	THR	0	-0.060	-0.052	24.133	-0.025	-0.025	0.000	0.000	0.000	0.000
63	B	69	THR	0	-0.012	0.004	23.542	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	70	PHE	0	0.028	0.015	24.373	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	72	GYS	1	-0.048	-0.026	20.217	0.292	0.292	0.000	0.000	0.000	0.000
66	B	74	VAL	-1	0.081	0.046	17.526	-0.355	-0.355	0.000	0.000	0.000	0.000
67	B	75	GLN	0	0.014	-0.007	14.981	-0.050	-0.050	0.000	0.000	0.000	0.000
68	B	76	CYS	0	0.007	0.029	11.577	-0.082	-0.082	0.000	0.000	0.000	0.000
69	B	77	PHE	0	0.045	0.011	11.550	-0.287	-0.287	0.000	0.000	0.000	0.000
70	B	78	SER	0	-0.035	-0.029	11.762	0.044	0.044	0.000	0.000	0.000	0.000
71	B	79	ARG	1	0.947	0.976	11.212	1.104	1.104	0.000	0.000	0.000	0.000
72	B	80	TYR	0	-0.008	-0.035	7.429	0.226	0.226	0.000	0.000	0.000	0.000
73	B	81	PRO	0	0.000	0.000	7.978	-0.645	-0.645	0.000	0.000	0.000	0.000
74	B	82	ASP	-1	-0.787	-0.904	4.959	-4.904	-4.904	0.000	0.000	0.000	0.000
75	B	83	HIS	0	-0.118	-0.064	3.733	-2.604	-2.370	0.002	-0.097	-0.139	-0.001
76	B	84	MET	0	-0.071	-0.031	6.031	1.129	1.129	0.000	0.000	0.000	0.000
77	B	85	LYS	1	0.920	0.970	2.679	6.508	7.786	1.868	-0.789	-2.358	0.004
78	B	86	ARG	1	0.870	0.951	2.921	-6.245	-2.496	0.782	-1.399	-3.131	0.007
79	B	87	HIS	0	-0.032	-0.020	3.748	-1.435	-1.200	0.079	0.159	-0.473	0.003
80	B	88	ASP	-1	-0.764	-0.872	5.202	-2.348	-2.348	0.000	0.000	0.000	0.000
81	B	89	PHE	0	0.008	0.003	6.344	-0.373	-0.373	0.000	0.000	0.000	0.000
82	B	90	PHE	0	0.023	0.016	8.746	-0.073	-0.073	0.000	0.000	0.000	0.000
83	B	91	LYS	1	0.816	0.905	6.753	2.275	2.275	0.000	0.000	0.000	0.000
84	B	92	SER	0	-0.050	-0.030	5.825	0.272	0.272	0.000	0.000	0.000	0.000
85	B	93	ALA	0	0.001	0.003	7.333	0.264	0.264	0.000	0.000	0.000	0.000
86	B	94	MET	0	-0.053	0.043	10.174	0.164	0.164	0.000	0.000	0.000	0.000
87	B	95	PRO	0	-0.004	-0.026	11.022	-0.027	-0.027	0.000	0.000	0.000	0.000
88	B	96	GLU	-1	-0.838	-0.921	13.676	-0.077	-0.077	0.000	0.000	0.000	0.000
89	B	97	GLY	0	0.056	-0.001	14.487	0.013	0.013	0.000	0.000	0.000	0.000
90	B	98	TYR	0	-0.030	-0.027	13.383	0.046	0.046	0.000	0.000	0.000	0.000
91	B	99	VAL	0	0.006	0.017	16.695	-0.026	-0.026	0.000	0.000	0.000	0.000
92	B	100	GLN	0	0.039	0.010	18.307	-0.007	-0.007	0.000	0.000	0.000	0.000
93	B	101	GLU	-1	-0.896	-0.942	20.578	-0.007	-0.007	0.000	0.000	0.000	0.000
94	B	102	ARG	1	0.795	0.846	20.768	0.202	0.202	0.000	0.000	0.000	0.000
95	B	103	THR	0	-0.053	-0.009	25.704	0.008	0.008	0.000	0.000	0.000	0.000
96	B	104	ILE	0	-0.006	0.002	27.174	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	105	PHE	0	-0.013	-0.020	30.009	0.005	0.005	0.000	0.000	0.000	0.000
98	B	106	PHE	0	-0.003	0.000	32.386	-0.007	-0.007	0.000	0.000	0.000	0.000
99	B	107	LYS	1	0.829	0.905	35.439	0.051	0.051	0.000	0.000	0.000	0.000
100	B	108	ASP	-1	-0.828	-0.897	37.586	-0.048	-0.048	0.000	0.000	0.000	0.000
101	B	109	ASP	-1	-0.768	-0.898	39.038	-0.067	-0.067	0.000	0.000	0.000	0.000
102	B	110	GLY	0	0.051	0.053	38.677	0.006	0.006	0.000	0.000	0.000	0.000
103	B	111	ASN	0	-0.058	-0.017	33.768	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	112	TYR	0	0.058	-0.003	31.050	0.004	0.004	0.000	0.000	0.000	0.000
105	B	113	LYS	1	0.877	0.923	30.199	0.031	0.031	0.000	0.000	0.000	0.000
106	B	114	THR	0	0.011	0.004	25.965	-0.007	-0.007	0.000	0.000	0.000	0.000
107	B	115	ARG	1	0.873	0.932	24.365	0.048	0.048	0.000	0.000	0.000	0.000
108	B	116	ALA	0	0.009	0.012	22.710	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	117	GLU	-1	-0.875	-0.922	21.148	-0.076	-0.076	0.000	0.000	0.000	0.000
110	B	118	VAL	0	-0.004	0.001	16.872	-0.018	-0.018	0.000	0.000	0.000	0.000
111	B	119	LYS	1	0.905	0.941	16.902	0.155	0.155	0.000	0.000	0.000	0.000
112	B	120	PHE	0	0.028	0.017	13.451	-0.014	-0.014	0.000	0.000	0.000	0.000
113	B	121	GLU	-1	-0.830	-0.884	18.338	-0.140	-0.140	0.000	0.000	0.000	0.000
114	B	122	GLY	0	-0.013	-0.005	21.313	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	123	ASP	-1	-0.911	-0.961	18.905	-0.383	-0.383	0.000	0.000	0.000	0.000
116	B	124	THR	0	-0.021	-0.013	19.275	-0.063	-0.063	0.000	0.000	0.000	0.000
117	B	125	LEU	0	-0.027	0.008	15.912	0.026	0.026	0.000	0.000	0.000	0.000
118	B	126	VAL	0	-0.009	-0.022	18.974	0.020	0.020	0.000	0.000	0.000	0.000
119	B	127	ASN	0	0.023	0.009	20.541	0.020	0.020	0.000	0.000	0.000	0.000
120	B	128	ARG	1	0.793	0.868	22.320	0.203	0.203	0.000	0.000	0.000	0.000
121	B	129	ILE	0	0.000	-0.012	24.907	0.013	0.013	0.000	0.000	0.000	0.000
122	B	130	GLU	-1	-0.852	-0.899	27.135	-0.047	-0.047	0.000	0.000	0.000	0.000
123	B	131	LEU	0	-0.015	-0.026	29.464	0.001	0.001	0.000	0.000	0.000	0.000
124	B	132	LYS	1	0.846	0.910	31.519	0.047	0.047	0.000	0.000	0.000	0.000
125	B	133	GLY	0	0.003	-0.004	34.056	0.000	0.000	0.000	0.000	0.000	0.000
126	B	134	ILE	0	-0.053	-0.011	36.400	0.002	0.002	0.000	0.000	0.000	0.000
127	B	135	ASP	-1	-0.878	-0.962	39.161	-0.029	-0.029	0.000	0.000	0.000	0.000
128	B	136	PHE	0	-0.027	-0.009	35.754	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	137	LYS	1	0.863	0.921	41.791	0.051	0.051	0.000	0.000	0.000	0.000
130	B	138	ASP	-1	-0.902	-0.954	44.413	-0.055	-0.055	0.000	0.000	0.000	0.000
131	B	139	ASP	-1	-0.892	-0.938	46.711	-0.069	-0.069	0.000	0.000	0.000	0.000
132	B	140	GLY	0	0.011	0.007	43.405	0.000	0.000	0.000	0.000	0.000	0.000
133	B	141	ASN	0	-0.009	-0.026	40.121	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	142	ILE	0	0.016	0.012	36.949	-0.007	-0.007	0.000	0.000	0.000	0.000
135	B	143	LEU	0	-0.007	-0.008	39.712	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	144	GLY	0	0.030	0.023	42.525	0.000	0.000	0.000	0.000	0.000	0.000
137	B	145	HIS	0	-0.179	-0.098	40.287	-0.006	-0.006	0.000	0.000	0.000	0.000
138	B	146	LYS	1	0.874	0.933	42.048	0.071	0.071	0.000	0.000	0.000	0.000
139	B	147	LEU	0	-0.071	-0.016	35.926	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	148	GLU	-1	-0.765	-0.852	37.385	-0.164	-0.164	0.000	0.000	0.000	0.000
141	B	149	TYR	0	-0.085	-0.056	34.614	-0.005	-0.005	0.000	0.000	0.000	0.000
142	B	150	ASN	0	-0.018	-0.034	33.861	-0.023	-0.023	0.000	0.000	0.000	0.000
143	B	151	TYR	0	-0.058	-0.045	26.445	0.010	0.010	0.000	0.000	0.000	0.000
144	B	152	ASN	0	-0.031	0.001	29.969	-0.011	-0.011	0.000	0.000	0.000	0.000
145	B	153	GLU	-1	-0.843	-0.909	24.992	-0.372	-0.372	0.000	0.000	0.000	0.000
146	B	154	HIS	0	0.015	0.007	24.391	0.051	0.051	0.000	0.000	0.000	0.000
147	B	155	LEU	0	-0.024	0.002	20.884	-0.040	-0.040	0.000	0.000	0.000	0.000
148	B	156	VAL	0	-0.028	-0.008	18.527	0.038	0.038	0.000	0.000	0.000	0.000
149	B	157	TYR	0	0.007	-0.004	18.300	-0.019	-0.019	0.000	0.000	0.000	0.000
150	B	158	ILE	0	0.044	0.025	13.191	0.022	0.022	0.000	0.000	0.000	0.000
151	B	159	MET	0	-0.043	-0.026	15.977	0.051	0.051	0.000	0.000	0.000	0.000
152	B	160	ALA	0	0.010	-0.001	13.143	-0.021	-0.021	0.000	0.000	0.000	0.000
153	B	161	ASP	-1	-0.841	-0.921	14.803	0.221	0.221	0.000	0.000	0.000	0.000
154	B	162	LYS	1	0.954	0.962	12.434	-0.979	-0.979	0.000	0.000	0.000	0.000
155	B	163	GLN	0	0.019	0.026	16.620	-0.017	-0.017	0.000	0.000	0.000	0.000
156	B	164	LYS	1	0.872	0.927	18.835	-0.208	-0.208	0.000	0.000	0.000	0.000
157	B	165	ASN	0	0.004	0.009	13.401	0.056	0.056	0.000	0.000	0.000	0.000
158	B	166	GLY	0	0.097	0.040	13.583	-0.036	-0.036	0.000	0.000	0.000	0.000
159	B	167	THR	0	-0.044	-0.009	12.444	0.084	0.084	0.000	0.000	0.000	0.000
160	B	168	LYS	1	0.877	0.943	15.409	-0.121	-0.121	0.000	0.000	0.000	0.000
161	B	169	ALA	0	0.013	0.007	17.604	0.003	0.003	0.000	0.000	0.000	0.000
162	B	170	ILE	0	-0.028	-0.011	19.849	0.005	0.005	0.000	0.000	0.000	0.000
163	B	171	PHE	0	-0.018	-0.014	22.121	-0.014	-0.014	0.000	0.000	0.000	0.000
164	B	172	GLN	0	-0.013	-0.026	24.795	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	173	VAL	0	-0.040	-0.003	26.739	-0.012	-0.012	0.000	0.000	0.000	0.000
166	B	174	HIS	0	-0.006	-0.012	29.070	0.015	0.015	0.000	0.000	0.000	0.000
167	B	175	HIS	0	0.004	0.005	30.666	-0.019	-0.019	0.000	0.000	0.000	0.000
168	B	176	ASN	0	0.029	0.009	34.211	0.012	0.012	0.000	0.000	0.000	0.000
169	B	177	ILE	0	-0.051	-0.027	37.153	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	178	GLU	-1	-0.919	-0.979	40.465	-0.133	-0.133	0.000	0.000	0.000	0.000
171	B	179	ASP	-1	-0.972	-0.984	42.610	-0.086	-0.086	0.000	0.000	0.000	0.000
172	B	180	GLY	0	-0.002	0.008	43.396	0.006	0.006	0.000	0.000	0.000	0.000
173	B	181	GLY	0	-0.035	-0.013	41.622	0.004	0.004	0.000	0.000	0.000	0.000
174	B	182	VAL	0	-0.008	-0.016	35.348	-0.007	-0.007	0.000	0.000	0.000	0.000
175	B	183	GLN	0	-0.043	-0.002	35.949	0.012	0.012	0.000	0.000	0.000	0.000
176	B	184	LEU	0	-0.023	-0.011	33.302	-0.008	-0.008	0.000	0.000	0.000	0.000
177	B	185	ALA	0	0.076	0.022	31.016	0.006	0.006	0.000	0.000	0.000	0.000
178	B	186	ASP	-1	-0.880	-0.899	29.275	-0.074	-0.074	0.000	0.000	0.000	0.000
179	B	187	HIS	0	0.012	0.017	24.999	-0.010	-0.010	0.000	0.000	0.000	0.000
180	B	188	TYR	0	-0.017	-0.018	24.891	0.018	0.018	0.000	0.000	0.000	0.000
181	B	189	GLN	0	0.022	0.001	18.173	-0.007	-0.007	0.000	0.000	0.000	0.000
182	B	190	GLN	0	-0.073	-0.048	19.765	0.030	0.030	0.000	0.000	0.000	0.000
183	B	191	ASN	0	0.012	0.015	15.872	-0.023	-0.023	0.000	0.000	0.000	0.000
184	B	192	THR	0	0.015	-0.001	16.627	0.053	0.053	0.000	0.000	0.000	0.000
185	B	193	PRO	0	0.020	0.024	13.671	-0.064	-0.064	0.000	0.000	0.000	0.000
186	B	194	ILE	0	-0.045	-0.016	15.733	0.038	0.038	0.000	0.000	0.000	0.000
187	B	195	GLY	0	-0.002	0.000	16.270	0.022	0.022	0.000	0.000	0.000	0.000
188	B	196	ASP	-1	-0.913	-0.959	16.751	0.238	0.238	0.000	0.000	0.000	0.000
189	B	197	GLY	0	-0.060	-0.020	13.038	0.080	0.080	0.000	0.000	0.000	0.000
190	B	198	PRO	0	-0.048	-0.021	9.138	0.005	0.005	0.000	0.000	0.000	0.000
191	B	199	VAL	0	0.017	0.008	8.173	-0.173	-0.173	0.000	0.000	0.000	0.000
192	B	200	LEU	0	-0.039	-0.011	2.599	-0.226	0.422	0.553	-0.266	-0.935	-0.002
193	B	201	LEU	0	-0.035	-0.035	6.727	-0.359	-0.359	0.000	0.000	0.000	0.000
194	B	202	PRO	0	-0.040	0.003	9.038	0.351	0.351	0.000	0.000	0.000	0.000
195	B	203	ASP	-1	-0.845	-0.931	9.980	1.323	1.323	0.000	0.000	0.000	0.000
196	B	204	ASN	0	-0.024	-0.028	12.373	-0.086	-0.086	0.000	0.000	0.000	0.000
197	B	205	HIS	0	-0.035	0.009	11.040	-0.153	-0.153	0.000	0.000	0.000	0.000
198	B	206	TYR	0	0.021	0.006	15.042	0.034	0.034	0.000	0.000	0.000	0.000
199	B	207	LEU	0	0.006	0.003	13.035	-0.077	-0.077	0.000	0.000	0.000	0.000
200	B	208	HIS	0	-0.052	-0.043	16.818	0.069	0.069	0.000	0.000	0.000	0.000
201	B	209	THR	0	-0.035	-0.023	19.003	-0.084	-0.084	0.000	0.000	0.000	0.000
202	B	210	GLN	0	-0.047	-0.029	21.212	0.039	0.039	0.000	0.000	0.000	0.000
203	B	211	SER	0	-0.022	-0.053	23.620	-0.030	-0.030	0.000	0.000	0.000	0.000
204	B	212	ALA	0	0.009	0.011	26.089	0.024	0.024	0.000	0.000	0.000	0.000
205	B	213	LEU	0	0.001	0.002	29.168	-0.010	-0.010	0.000	0.000	0.000	0.000
206	B	214	SER	0	-0.015	-0.018	31.618	0.009	0.009	0.000	0.000	0.000	0.000
207	B	215	LYS	1	0.893	0.945	34.268	0.175	0.175	0.000	0.000	0.000	0.000
208	B	216	ASP	-1	-0.738	-0.872	35.507	-0.212	-0.212	0.000	0.000	0.000	0.000
209	B	217	PRO	0	0.001	0.001	37.137	0.012	0.012	0.000	0.000	0.000	0.000
210	B	218	ASN	0	-0.007	-0.017	39.529	0.021	0.021	0.000	0.000	0.000	0.000
211	B	219	GLU	-1	-0.791	-0.838	37.484	-0.165	-0.165	0.000	0.000	0.000	0.000
212	B	220	LYS	1	0.801	0.892	40.247	0.151	0.151	0.000	0.000	0.000	0.000
213	B	221	ARG	1	0.877	0.922	37.584	0.167	0.167	0.000	0.000	0.000	0.000
214	B	222	ASP	-1	-0.764	-0.867	39.266	-0.148	-0.148	0.000	0.000	0.000	0.000
215	B	223	HIS	0	-0.006	-0.010	35.177	-0.012	-0.012	0.000	0.000	0.000	0.000
216	B	224	MET	0	-0.024	0.022	29.213	0.009	0.009	0.000	0.000	0.000	0.000
217	B	225	VAL	0	-0.010	0.004	30.369	-0.008	-0.008	0.000	0.000	0.000	0.000
218	B	226	LEU	0	-0.009	-0.002	24.702	0.014	0.014	0.000	0.000	0.000	0.000
219	B	227	LEU	0	-0.008	0.002	24.234	-0.022	-0.022	0.000	0.000	0.000	0.000
220	B	228	GLU	-1	-0.794	-0.855	21.143	-0.383	-0.383	0.000	0.000	0.000	0.000
221	B	229	PHE	0	0.001	0.000	19.479	-0.052	-0.052	0.000	0.000	0.000	0.000
222	B	230	VAL	0	0.006	0.005	15.916	0.062	0.062	0.000	0.000	0.000	0.000
223	B	231	THR	0	-0.001	0.000	14.101	-0.185	-0.185	0.000	0.000	0.000	0.000
224	B	232	ALA	0	-0.019	0.014	11.361	0.144	0.144	0.000	0.000	0.000	0.000
225	B	233	ALA	0	0.019	-0.014	13.175	-0.117	-0.117	0.000	0.000	0.000	0.000
226	B	234	GLY	0	0.038	0.009	14.327	0.099	0.099	0.000	0.000	0.000	0.000
227	B	235	ILE	0	-0.003	0.013	10.036	0.087	0.087	0.000	0.000	0.000	0.000
228	B	236	THR	0	-0.023	-0.013	12.208	-0.147	-0.147	0.000	0.000	0.000	0.000
229	B	237	HIS	0	0.018	0.010	10.236	-0.089	-0.089	0.000	0.000	0.000	0.000
230	B	238	GLY	0	0.027	0.022	7.126	0.158	0.158	0.000	0.000	0.000	0.000

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