FMO DATABASE

FMODB ID: K95M3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2997342.574564
FMO2-HF: Nuclear repulsion	2906125.79041
FMO2-HF: Total energy	-91216.784154
FMO2-MP2: Total energy	-91485.058279

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.
-46.987	-36.705	19.033	-11.436	-17.876	-0.089

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 : -0.068 / q_NPA : -0.042

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	0.830	0.884	3.892	-1.548	0.618	-0.022	-1.222	-0.922	0.001
4	B	10	GLY	0	0.055	0.043	6.857	0.072	0.072	0.000	0.000	0.000	0.000
5	B	11	GLU	-1	-0.841	-0.939	1.884	-32.069	-30.578	12.551	-7.159	-6.883	-0.099
6	B	12	GLU	-1	-0.899	-0.962	5.729	-0.971	-0.971	0.000	0.000	0.000	0.000
7	B	13	LEU	0	-0.055	-0.012	7.738	0.179	0.179	0.000	0.000	0.000	0.000
8	B	14	PHE	0	0.003	-0.010	9.474	0.173	0.173	0.000	0.000	0.000	0.000
9	B	15	THR	0	-0.057	-0.035	8.781	-0.105	-0.105	0.000	0.000	0.000	0.000
10	B	16	GLY	0	0.009	0.003	11.107	0.108	0.108	0.000	0.000	0.000	0.000
11	B	17	VAL	0	-0.066	-0.026	14.835	-0.026	-0.026	0.000	0.000	0.000	0.000
12	B	18	VAL	0	0.001	0.019	14.669	0.045	0.045	0.000	0.000	0.000	0.000
13	B	19	PRO	0	0.002	0.000	17.928	0.003	0.003	0.000	0.000	0.000	0.000
14	B	20	ILE	0	-0.014	-0.014	18.927	-0.014	-0.014	0.000	0.000	0.000	0.000
15	B	21	LEU	0	-0.012	-0.003	21.878	0.035	0.035	0.000	0.000	0.000	0.000
16	B	22	VAL	0	-0.025	-0.014	23.100	-0.015	-0.015	0.000	0.000	0.000	0.000
17	B	23	GLU	-1	-0.879	-0.914	25.487	-0.164	-0.164	0.000	0.000	0.000	0.000
18	B	24	LEU	0	-0.014	-0.004	27.777	0.001	0.001	0.000	0.000	0.000	0.000
19	B	25	ASP	-1	-0.839	-0.884	30.066	-0.107	-0.107	0.000	0.000	0.000	0.000
20	B	26	GLY	0	0.007	-0.019	32.449	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	27	ASP	-1	-0.921	-0.967	34.638	-0.057	-0.057	0.000	0.000	0.000	0.000
22	B	28	VAL	0	0.038	0.020	36.114	0.000	0.000	0.000	0.000	0.000	0.000
23	B	29	ASN	0	-0.023	-0.022	38.697	0.000	0.000	0.000	0.000	0.000	0.000
24	B	30	GLY	0	0.011	0.019	41.299	0.003	0.003	0.000	0.000	0.000	0.000
25	B	31	HIS	0	-0.028	-0.018	41.414	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	32	LYS	1	0.888	0.939	39.236	0.052	0.052	0.000	0.000	0.000	0.000
27	B	33	PHE	0	-0.062	-0.039	33.546	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	34	SER	0	0.031	-0.002	34.836	0.004	0.004	0.000	0.000	0.000	0.000
29	B	35	VAL	0	-0.081	-0.046	31.151	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	36	SER	0	0.016	0.005	30.534	0.002	0.002	0.000	0.000	0.000	0.000
31	B	37	GLY	0	-0.005	-0.024	28.732	0.004	0.004	0.000	0.000	0.000	0.000
32	B	38	GLU	-1	-0.960	-0.960	26.509	-0.247	-0.247	0.000	0.000	0.000	0.000
33	B	39	GLY	0	0.021	0.002	25.350	0.002	0.002	0.000	0.000	0.000	0.000
34	B	40	GLU	-1	-0.847	-0.914	21.189	-0.593	-0.593	0.000	0.000	0.000	0.000
35	B	41	GLY	0	0.077	0.029	18.505	0.028	0.028	0.000	0.000	0.000	0.000
36	B	42	ASP	-1	-0.809	-0.896	14.710	-1.221	-1.221	0.000	0.000	0.000	0.000
37	B	43	ALA	0	0.047	0.024	10.907	0.023	0.023	0.000	0.000	0.000	0.000
38	B	44	THR	0	-0.041	-0.024	11.680	-0.283	-0.283	0.000	0.000	0.000	0.000
39	B	45	TYR	0	-0.086	-0.053	12.665	-0.025	-0.025	0.000	0.000	0.000	0.000
40	B	46	GLY	0	-0.010	0.019	14.177	0.087	0.087	0.000	0.000	0.000	0.000
41	B	47	LYS	1	0.791	0.895	15.233	0.720	0.720	0.000	0.000	0.000	0.000
42	B	48	LEU	0	0.036	0.015	17.853	-0.038	-0.038	0.000	0.000	0.000	0.000
43	B	49	THR	0	-0.034	-0.015	20.722	0.029	0.029	0.000	0.000	0.000	0.000
44	B	50	LEU	0	0.016	0.017	22.226	0.001	0.001	0.000	0.000	0.000	0.000
45	B	51	LYS	1	0.818	0.899	26.186	0.228	0.228	0.000	0.000	0.000	0.000
46	B	52	PHE	0	0.044	0.016	25.438	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	53	ILE	0	-0.001	-0.017	31.104	0.009	0.009	0.000	0.000	0.000	0.000
48	B	54	CYS	0	-0.033	-0.002	34.581	0.005	0.005	0.000	0.000	0.000	0.000
49	B	55	THR	0	0.002	-0.004	35.524	0.008	0.008	0.000	0.000	0.000	0.000
50	B	56	THR	0	0.034	0.024	37.955	0.005	0.005	0.000	0.000	0.000	0.000
51	B	57	GLY	0	-0.029	-0.009	40.257	0.007	0.007	0.000	0.000	0.000	0.000
52	B	58	LYS	1	0.816	0.906	41.202	0.106	0.106	0.000	0.000	0.000	0.000
53	B	59	LEU	0	0.029	0.030	34.688	0.006	0.006	0.000	0.000	0.000	0.000
54	B	60	PRO	0	0.002	0.005	38.101	0.001	0.001	0.000	0.000	0.000	0.000
55	B	61	VAL	0	0.033	0.026	35.051	0.006	0.006	0.000	0.000	0.000	0.000
56	B	62	PRO	0	0.036	0.021	36.085	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	63	TRP	0	0.031	0.002	32.154	-0.008	-0.008	0.000	0.000	0.000	0.000
58	B	64	PRO	0	0.067	0.026	31.298	-0.011	-0.011	0.000	0.000	0.000	0.000
59	B	65	THR	0	-0.074	-0.036	30.183	-0.008	-0.008	0.000	0.000	0.000	0.000
60	B	66	LEU	0	0.029	0.017	29.281	0.005	0.005	0.000	0.000	0.000	0.000
61	B	67	VAL	0	0.032	0.037	25.434	-0.015	-0.015	0.000	0.000	0.000	0.000
62	B	68	THR	0	-0.075	-0.066	23.609	-0.027	-0.027	0.000	0.000	0.000	0.000
63	B	69	THR	0	-0.037	-0.001	23.049	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	70	PHE	0	0.051	0.016	23.835	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	72	GYS	1	-0.028	0.005	19.927	0.315	0.315	0.000	0.000	0.000	0.000
66	B	74	VAL	-1	0.131	0.066	17.529	-0.386	-0.386	0.000	0.000	0.000	0.000
67	B	75	GLN	0	-0.029	-0.034	14.633	-0.047	-0.047	0.000	0.000	0.000	0.000
68	B	76	CYS	0	-0.002	0.029	11.454	-0.099	-0.099	0.000	0.000	0.000	0.000
69	B	77	PHE	0	0.055	0.016	11.305	-0.310	-0.310	0.000	0.000	0.000	0.000
70	B	78	SER	0	-0.053	-0.041	11.360	0.001	0.001	0.000	0.000	0.000	0.000
71	B	79	ARG	1	0.894	0.926	10.785	1.110	1.110	0.000	0.000	0.000	0.000
72	B	80	TYR	0	-0.011	-0.032	7.027	0.236	0.236	0.000	0.000	0.000	0.000
73	B	81	PRO	0	0.006	0.008	7.613	-0.717	-0.717	0.000	0.000	0.000	0.000
74	B	82	ASP	-1	-0.798	-0.908	4.186	-5.714	-5.535	-0.001	-0.007	-0.170	0.000
75	B	83	HIS	0	-0.099	-0.053	3.115	-4.382	-3.533	0.063	-0.427	-0.484	-0.004
76	B	84	MET	0	-0.067	-0.032	5.335	1.418	1.418	0.000	0.000	0.000	0.000
77	B	85	LYS	1	0.871	0.944	2.506	6.545	7.232	3.309	-1.085	-2.910	0.005
78	B	86	ARG	1	0.875	0.942	2.835	-7.011	-2.547	2.139	-1.933	-4.670	0.006
79	B	87	HIS	0	-0.027	-0.021	3.543	-1.352	-1.598	0.146	0.749	-0.649	0.004
80	B	88	ASP	-1	-0.744	-0.852	4.834	-2.559	-2.559	0.000	0.000	0.000	0.000
81	B	89	PHE	0	0.001	-0.006	6.303	-0.355	-0.355	0.000	0.000	0.000	0.000
82	B	90	PHE	0	0.007	0.012	8.609	-0.026	-0.026	0.000	0.000	0.000	0.000
83	B	91	LYS	1	0.821	0.903	6.586	2.472	2.472	0.000	0.000	0.000	0.000
84	B	92	SER	0	-0.043	-0.020	5.616	0.389	0.389	0.000	0.000	0.000	0.000
85	B	93	ALA	0	0.006	-0.007	7.181	0.321	0.321	0.000	0.000	0.000	0.000
86	B	94	MET	0	-0.063	0.028	10.224	0.181	0.181	0.000	0.000	0.000	0.000
87	B	95	PRO	0	0.019	-0.009	10.739	-0.024	-0.024	0.000	0.000	0.000	0.000
88	B	96	GLU	-1	-0.846	-0.915	13.506	-0.084	-0.084	0.000	0.000	0.000	0.000
89	B	97	GLY	0	0.067	0.012	14.400	0.015	0.015	0.000	0.000	0.000	0.000
90	B	98	TYR	0	-0.056	-0.033	13.194	0.033	0.033	0.000	0.000	0.000	0.000
91	B	99	VAL	0	0.018	0.024	16.309	-0.023	-0.023	0.000	0.000	0.000	0.000
92	B	100	GLN	0	0.021	0.004	17.676	-0.021	-0.021	0.000	0.000	0.000	0.000
93	B	101	GLU	-1	-0.874	-0.923	20.203	-0.020	-0.020	0.000	0.000	0.000	0.000
94	B	102	ARG	1	0.787	0.844	20.390	0.226	0.226	0.000	0.000	0.000	0.000
95	B	103	THR	0	-0.044	-0.010	25.447	0.011	0.011	0.000	0.000	0.000	0.000
96	B	104	ILE	0	-0.018	-0.007	26.637	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	105	PHE	0	-0.004	-0.007	29.756	0.005	0.005	0.000	0.000	0.000	0.000
98	B	106	PHE	0	-0.009	0.000	31.973	-0.009	-0.009	0.000	0.000	0.000	0.000
99	B	107	LYS	1	0.837	0.902	35.127	0.063	0.063	0.000	0.000	0.000	0.000
100	B	108	ASP	-1	-0.819	-0.883	37.097	-0.057	-0.057	0.000	0.000	0.000	0.000
101	B	109	ASP	-1	-0.774	-0.904	38.749	-0.073	-0.073	0.000	0.000	0.000	0.000
102	B	110	GLY	0	0.045	0.035	38.558	0.005	0.005	0.000	0.000	0.000	0.000
103	B	111	ASN	0	-0.093	-0.046	33.721	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	112	TYR	0	0.050	-0.005	30.687	0.007	0.007	0.000	0.000	0.000	0.000
105	B	113	LYS	1	0.882	0.937	30.004	0.039	0.039	0.000	0.000	0.000	0.000
106	B	114	THR	0	0.004	-0.007	26.237	0.000	0.000	0.000	0.000	0.000	0.000
107	B	115	ARG	1	0.853	0.917	23.860	0.062	0.062	0.000	0.000	0.000	0.000
108	B	116	ALA	0	0.014	0.014	22.367	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	117	GLU	-1	-0.849	-0.906	20.700	-0.082	-0.082	0.000	0.000	0.000	0.000
110	B	118	VAL	0	-0.010	0.005	16.704	-0.014	-0.014	0.000	0.000	0.000	0.000
111	B	119	LYS	1	0.906	0.944	16.782	0.153	0.153	0.000	0.000	0.000	0.000
112	B	120	PHE	0	0.019	0.015	13.208	-0.017	-0.017	0.000	0.000	0.000	0.000
113	B	121	GLU	-1	-0.872	-0.919	18.166	-0.140	-0.140	0.000	0.000	0.000	0.000
114	B	122	GLY	0	-0.011	-0.012	20.352	0.027	0.027	0.000	0.000	0.000	0.000
115	B	123	ASP	-1	-0.886	-0.940	18.911	-0.348	-0.348	0.000	0.000	0.000	0.000
116	B	124	THR	0	-0.046	-0.025	18.591	-0.066	-0.066	0.000	0.000	0.000	0.000
117	B	125	LEU	0	-0.029	0.002	15.803	0.026	0.026	0.000	0.000	0.000	0.000
118	B	126	VAL	0	-0.010	-0.024	18.803	0.017	0.017	0.000	0.000	0.000	0.000
119	B	127	ASN	0	0.013	-0.001	20.417	0.015	0.015	0.000	0.000	0.000	0.000
120	B	128	ARG	1	0.795	0.878	22.078	0.203	0.203	0.000	0.000	0.000	0.000
121	B	129	ILE	0	-0.016	-0.018	24.649	0.008	0.008	0.000	0.000	0.000	0.000
122	B	130	GLU	-1	-0.844	-0.908	26.836	-0.053	-0.053	0.000	0.000	0.000	0.000
123	B	131	LEU	0	-0.025	-0.024	29.123	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	132	LYS	1	0.855	0.916	31.514	0.056	0.056	0.000	0.000	0.000	0.000
125	B	133	GLY	0	-0.002	-0.001	33.924	0.001	0.001	0.000	0.000	0.000	0.000
126	B	134	ILE	0	-0.034	-0.015	36.036	0.003	0.003	0.000	0.000	0.000	0.000
127	B	135	ASP	-1	-0.847	-0.937	38.624	-0.038	-0.038	0.000	0.000	0.000	0.000
128	B	136	PHE	0	-0.025	0.007	35.423	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	137	LYS	1	0.892	0.944	41.429	0.058	0.058	0.000	0.000	0.000	0.000
130	B	138	ASP	-1	-0.888	-0.949	43.935	-0.060	-0.060	0.000	0.000	0.000	0.000
131	B	139	ASP	-1	-0.886	-0.937	45.847	-0.073	-0.073	0.000	0.000	0.000	0.000
132	B	140	GLY	0	0.006	0.001	42.992	0.000	0.000	0.000	0.000	0.000	0.000
133	B	141	ASN	0	-0.018	-0.027	39.842	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	142	ILE	0	-0.018	-0.003	36.522	-0.007	-0.007	0.000	0.000	0.000	0.000
135	B	143	LEU	0	-0.011	-0.009	39.388	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	144	GLY	0	0.035	0.027	42.280	0.001	0.001	0.000	0.000	0.000	0.000
137	B	145	HIS	0	-0.176	-0.101	39.681	-0.006	-0.006	0.000	0.000	0.000	0.000
138	B	146	LYS	1	0.852	0.931	41.623	0.075	0.075	0.000	0.000	0.000	0.000
139	B	147	LEU	0	-0.045	-0.015	35.518	0.000	0.000	0.000	0.000	0.000	0.000
140	B	148	GLU	-1	-0.785	-0.863	37.050	-0.175	-0.175	0.000	0.000	0.000	0.000
141	B	149	TYR	0	-0.080	-0.066	34.378	-0.006	-0.006	0.000	0.000	0.000	0.000
142	B	150	ASN	0	-0.038	-0.033	33.399	-0.025	-0.025	0.000	0.000	0.000	0.000
143	B	151	TYR	0	-0.047	-0.047	26.234	0.009	0.009	0.000	0.000	0.000	0.000
144	B	152	ASN	0	-0.031	-0.006	29.547	-0.006	-0.006	0.000	0.000	0.000	0.000
145	B	153	GLU	-1	-0.838	-0.903	24.547	-0.408	-0.408	0.000	0.000	0.000	0.000
146	B	154	HIS	0	0.010	0.003	23.773	0.054	0.054	0.000	0.000	0.000	0.000
147	B	155	LEU	0	-0.019	-0.001	20.637	-0.044	-0.044	0.000	0.000	0.000	0.000
148	B	156	VAL	0	-0.029	-0.012	18.006	0.049	0.049	0.000	0.000	0.000	0.000
149	B	157	TYR	0	0.012	-0.002	17.683	-0.026	-0.026	0.000	0.000	0.000	0.000
150	B	158	ILE	0	0.003	0.001	13.098	0.016	0.016	0.000	0.000	0.000	0.000
151	B	159	MET	0	-0.031	-0.020	15.785	0.064	0.064	0.000	0.000	0.000	0.000
152	B	160	ALA	0	0.039	0.013	12.829	-0.030	-0.030	0.000	0.000	0.000	0.000
153	B	161	ASP	-1	-0.794	-0.878	14.681	0.257	0.257	0.000	0.000	0.000	0.000
154	B	162	LYS	1	0.921	0.945	11.724	-1.008	-1.008	0.000	0.000	0.000	0.000
155	B	163	GLN	0	-0.010	0.015	16.153	-0.009	-0.009	0.000	0.000	0.000	0.000
156	B	164	LYS	1	0.817	0.888	18.384	-0.214	-0.214	0.000	0.000	0.000	0.000
157	B	165	ASN	0	0.013	0.013	13.180	0.056	0.056	0.000	0.000	0.000	0.000
158	B	166	GLY	0	0.084	0.033	14.031	-0.043	-0.043	0.000	0.000	0.000	0.000
159	B	167	THR	0	-0.102	-0.042	11.997	0.092	0.092	0.000	0.000	0.000	0.000
160	B	168	LYS	1	0.878	0.931	15.144	-0.095	-0.095	0.000	0.000	0.000	0.000
161	B	169	ALA	0	0.033	0.024	17.378	0.002	0.002	0.000	0.000	0.000	0.000
162	B	170	ILE	0	-0.019	-0.015	19.641	0.017	0.017	0.000	0.000	0.000	0.000
163	B	171	PHE	0	-0.012	-0.005	21.607	-0.014	-0.014	0.000	0.000	0.000	0.000
164	B	172	GLN	0	-0.007	-0.014	24.419	0.003	0.003	0.000	0.000	0.000	0.000
165	B	173	VAL	0	-0.050	-0.014	26.136	-0.017	-0.017	0.000	0.000	0.000	0.000
166	B	174	HIS	0	-0.001	-0.015	28.515	0.017	0.017	0.000	0.000	0.000	0.000
167	B	175	HIS	0	0.019	0.016	30.047	-0.017	-0.017	0.000	0.000	0.000	0.000
168	B	176	ASN	0	0.020	-0.002	33.641	0.013	0.013	0.000	0.000	0.000	0.000
169	B	177	ILE	0	-0.058	-0.031	36.734	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	178	GLU	-1	-0.882	-0.956	40.150	-0.138	-0.138	0.000	0.000	0.000	0.000
171	B	179	ASP	-1	-0.974	-0.988	42.187	-0.092	-0.092	0.000	0.000	0.000	0.000
172	B	180	GLY	0	-0.013	0.002	43.157	0.004	0.004	0.000	0.000	0.000	0.000
173	B	181	GLY	0	-0.022	-0.013	41.158	0.007	0.007	0.000	0.000	0.000	0.000
174	B	182	VAL	0	-0.024	-0.015	34.581	-0.008	-0.008	0.000	0.000	0.000	0.000
175	B	183	GLN	0	-0.038	-0.011	35.458	0.012	0.012	0.000	0.000	0.000	0.000
176	B	184	LEU	0	-0.022	-0.005	33.111	-0.009	-0.009	0.000	0.000	0.000	0.000
177	B	185	ALA	0	0.050	0.017	30.709	0.009	0.009	0.000	0.000	0.000	0.000
178	B	186	ASP	-1	-0.853	-0.896	29.103	-0.093	-0.093	0.000	0.000	0.000	0.000
179	B	187	HIS	0	-0.009	0.008	24.603	-0.009	-0.009	0.000	0.000	0.000	0.000
180	B	188	TYR	0	0.000	-0.013	24.718	0.015	0.015	0.000	0.000	0.000	0.000
181	B	189	GLN	0	0.011	0.006	18.013	0.000	0.000	0.000	0.000	0.000	0.000
182	B	190	GLN	0	-0.055	-0.043	19.885	0.038	0.038	0.000	0.000	0.000	0.000
183	B	191	ASN	0	0.022	0.020	15.494	-0.037	-0.037	0.000	0.000	0.000	0.000
184	B	192	THR	0	0.007	0.005	16.235	0.056	0.056	0.000	0.000	0.000	0.000
185	B	193	PRO	0	0.022	0.019	13.548	-0.069	-0.069	0.000	0.000	0.000	0.000
186	B	194	ILE	0	-0.035	-0.017	15.589	0.042	0.042	0.000	0.000	0.000	0.000
187	B	195	GLY	0	0.003	0.009	16.626	0.015	0.015	0.000	0.000	0.000	0.000
188	B	196	ASP	-1	-0.947	-0.980	15.974	0.218	0.218	0.000	0.000	0.000	0.000
189	B	197	GLY	0	-0.014	0.009	13.141	0.082	0.082	0.000	0.000	0.000	0.000
190	B	198	PRO	0	-0.064	-0.036	8.990	0.017	0.017	0.000	0.000	0.000	0.000
191	B	199	VAL	0	0.015	0.006	7.978	-0.193	-0.193	0.000	0.000	0.000	0.000
192	B	200	LEU	0	-0.041	-0.011	2.644	-0.281	0.411	0.848	-0.352	-1.188	-0.002
193	B	201	LEU	0	-0.010	-0.006	6.460	-0.319	-0.319	0.000	0.000	0.000	0.000
194	B	202	PRO	0	-0.036	-0.007	8.598	0.281	0.281	0.000	0.000	0.000	0.000
195	B	203	ASP	-1	-0.817	-0.916	9.559	1.390	1.390	0.000	0.000	0.000	0.000
196	B	204	ASN	0	-0.028	-0.023	11.974	-0.109	-0.109	0.000	0.000	0.000	0.000
197	B	205	HIS	0	-0.024	0.004	10.970	-0.169	-0.169	0.000	0.000	0.000	0.000
198	B	206	TYR	0	0.012	0.009	14.785	0.029	0.029	0.000	0.000	0.000	0.000
199	B	207	LEU	0	0.018	0.018	12.761	-0.088	-0.088	0.000	0.000	0.000	0.000
200	B	208	HIS	0	-0.027	-0.021	16.405	0.081	0.081	0.000	0.000	0.000	0.000
201	B	209	THR	0	-0.039	-0.021	18.435	-0.095	-0.095	0.000	0.000	0.000	0.000
202	B	210	GLN	0	-0.048	-0.027	20.714	0.043	0.043	0.000	0.000	0.000	0.000
203	B	211	SER	0	-0.001	-0.040	23.267	-0.027	-0.027	0.000	0.000	0.000	0.000
204	B	212	ALA	0	0.013	0.010	25.680	0.026	0.026	0.000	0.000	0.000	0.000
205	B	213	LEU	0	0.002	0.007	28.720	-0.009	-0.009	0.000	0.000	0.000	0.000
206	B	214	SER	0	0.000	0.001	31.240	0.007	0.007	0.000	0.000	0.000	0.000
207	B	215	LYS	1	0.875	0.940	33.839	0.178	0.178	0.000	0.000	0.000	0.000
208	B	216	ASP	-1	-0.734	-0.865	35.417	-0.208	-0.208	0.000	0.000	0.000	0.000
209	B	217	PRO	0	-0.008	-0.005	37.097	0.011	0.011	0.000	0.000	0.000	0.000
210	B	218	ASN	0	-0.021	-0.017	38.733	0.019	0.019	0.000	0.000	0.000	0.000
211	B	219	GLU	-1	-0.748	-0.809	37.381	-0.158	-0.158	0.000	0.000	0.000	0.000
212	B	220	LYS	1	0.751	0.848	40.055	0.151	0.151	0.000	0.000	0.000	0.000
213	B	221	ARG	1	0.885	0.931	37.747	0.164	0.164	0.000	0.000	0.000	0.000
214	B	222	ASP	-1	-0.776	-0.884	39.003	-0.154	-0.154	0.000	0.000	0.000	0.000
215	B	223	HIS	0	-0.021	-0.012	35.070	-0.010	-0.010	0.000	0.000	0.000	0.000
216	B	224	MET	0	-0.011	0.028	28.899	0.008	0.008	0.000	0.000	0.000	0.000
217	B	225	VAL	0	-0.015	-0.004	30.356	-0.005	-0.005	0.000	0.000	0.000	0.000
218	B	226	LEU	0	-0.021	-0.007	24.415	0.014	0.014	0.000	0.000	0.000	0.000
219	B	227	LEU	0	0.000	0.014	23.972	-0.019	-0.019	0.000	0.000	0.000	0.000
220	B	228	GLU	-1	-0.806	-0.882	20.753	-0.404	-0.404	0.000	0.000	0.000	0.000
221	B	229	PHE	0	0.009	0.010	19.019	-0.050	-0.050	0.000	0.000	0.000	0.000
222	B	230	VAL	0	0.019	0.016	15.559	0.061	0.061	0.000	0.000	0.000	0.000
223	B	231	THR	0	-0.006	-0.008	13.460	-0.204	-0.204	0.000	0.000	0.000	0.000
224	B	232	ALA	0	-0.024	0.006	10.950	0.158	0.158	0.000	0.000	0.000	0.000
225	B	233	ALA	0	-0.007	-0.019	12.602	-0.129	-0.129	0.000	0.000	0.000	0.000
226	B	234	GLY	0	0.043	0.010	14.184	0.104	0.104	0.000	0.000	0.000	0.000
227	B	235	ILE	0	-0.019	0.001	9.539	0.091	0.091	0.000	0.000	0.000	0.000
228	B	236	THR	0	0.001	0.001	12.054	-0.171	-0.171	0.000	0.000	0.000	0.000
229	B	237	HIS	0	0.013	0.010	10.267	-0.098	-0.098	0.000	0.000	0.000	0.000
230	B	238	GLY	0	0.038	0.022	6.548	0.242	0.242	0.000	0.000	0.000	0.000

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