FMO DATABASE

FMODB ID: 763QK

Calculation Name: 2OHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OHE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HIY5

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	290
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3879714.847577
FMO2-HF: Nuclear repulsion	3763028.12151
FMO2-HF: Total energy	-116686.726066
FMO2-MP2: Total energy	-117028.918205

3D Structure Molmil

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.
-3.031	-0.622	-0.015	-1.163	-1.231	0.004

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 : 0.035 / q_NPA : 0.010

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	GLU	-1	-0.790	-0.863	3.811	-3.130	-0.721	-0.015	-1.163	-1.231	0.004
4	A	3	GLN	0	0.006	-0.006	5.696	0.362	0.362	0.000	0.000	0.000	0.000
5	A	4	GLY	0	-0.020	-0.028	8.195	-0.096	-0.096	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.079	-0.049	11.811	-0.076	-0.076	0.000	0.000	0.000	0.000
7	A	6	CYS	0	-0.066	-0.021	14.497	0.066	0.066	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.056	0.004	17.820	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.042	-0.029	16.999	0.016	0.016	0.000	0.000	0.000	0.000
10	A	9	HIS	0	0.047	0.087	15.278	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.018	0.025	8.845	0.084	0.084	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.006	-0.012	10.516	0.016	0.016	0.000	0.000	0.000	0.000
13	A	12	PHE	0	-0.005	-0.019	5.358	-0.105	-0.105	0.000	0.000	0.000	0.000
14	A	13	ILE	0	-0.044	-0.020	8.359	0.008	0.008	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.842	-0.930	7.960	1.039	1.039	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-1.014	-1.027	9.329	0.282	0.282	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.002	0.020	6.247	-0.160	-0.160	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.865	0.939	7.040	-0.147	-0.147	0.000	0.000	0.000	0.000
19	A	18	SER	0	0.066	0.033	9.075	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.943	0.940	8.874	0.879	0.879	0.000	0.000	0.000	0.000
21	A	20	ASN	0	0.005	-0.012	12.234	0.025	0.025	0.000	0.000	0.000	0.000
22	A	21	TYR	0	-0.003	0.028	13.061	0.069	0.069	0.000	0.000	0.000	0.000
23	A	22	ILE	0	0.033	0.027	12.870	0.045	0.045	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.003	0.023	16.131	0.028	0.028	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.053	-0.039	17.725	0.020	0.020	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.857	0.936	18.275	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	26	TYR	0	0.011	-0.019	17.465	0.028	0.028	0.000	0.000	0.000	0.000
28	A	27	LYS	1	0.868	0.940	21.609	0.090	0.090	0.000	0.000	0.000	0.000
29	A	28	ILE	0	0.006	-0.002	19.594	0.008	0.008	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.096	0.050	18.892	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.059	-0.031	18.583	0.016	0.016	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.021	0.012	13.530	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	32	SER	0	0.001	0.009	15.511	0.043	0.043	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.014	0.015	15.037	-0.062	-0.062	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.950	-0.985	8.187	-0.946	-0.946	0.000	0.000	0.000	0.000
36	A	35	ASN	0	0.031	0.023	9.824	-0.149	-0.149	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.008	-0.011	12.050	0.082	0.082	0.000	0.000	0.000	0.000
38	A	37	ILE	0	-0.038	-0.019	13.834	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.007	0.000	15.672	0.047	0.047	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.789	-0.858	18.696	-0.209	-0.209	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.055	-0.028	21.359	0.006	0.006	0.000	0.000	0.000	0.000
42	A	41	TYR	0	0.052	0.016	22.133	0.018	0.018	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.875	-0.947	20.827	-0.173	-0.173	0.000	0.000	0.000	0.000
44	A	43	CYS	0	-0.037	-0.003	16.305	0.014	0.014	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.075	0.033	18.406	0.027	0.027	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.035	-0.026	20.543	0.036	0.036	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.074	-0.060	16.352	0.030	0.030	0.000	0.000	0.000	0.000
48	A	47	TYR	0	0.029	0.023	15.349	0.042	0.042	0.000	0.000	0.000	0.000
49	A	48	PHE	0	0.034	0.019	17.492	0.038	0.038	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.739	0.896	19.013	0.026	0.026	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.025	0.007	16.629	0.025	0.025	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.821	0.903	14.471	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.004	0.009	11.789	0.005	0.005	0.000	0.000	0.000	0.000
54	A	53	SER	0	0.042	0.034	8.368	-0.155	-0.155	0.000	0.000	0.000	0.000
55	A	54	PHE	0	0.010	-0.007	10.662	-0.067	-0.067	0.000	0.000	0.000	0.000
56	A	55	GLN	0	-0.021	0.015	8.260	-0.412	-0.412	0.000	0.000	0.000	0.000
57	A	56	ASN	0	0.013	-0.007	9.842	-0.120	-0.120	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.015	-0.012	13.339	0.053	0.053	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.924	-0.951	15.727	-0.332	-0.332	0.000	0.000	0.000	0.000
60	A	59	SER	0	-0.004	-0.033	15.524	0.011	0.011	0.000	0.000	0.000	0.000
61	A	60	PHE	0	0.003	0.023	17.197	0.032	0.032	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.994	0.996	18.800	0.183	0.183	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.820	-0.918	20.463	-0.300	-0.300	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.030	-0.012	18.249	0.015	0.015	0.000	0.000	0.000	0.000
65	A	64	PHE	0	-0.068	-0.044	22.162	0.024	0.024	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.929	-0.954	24.304	-0.145	-0.145	0.000	0.000	0.000	0.000
67	A	66	THR	0	-0.133	-0.081	24.300	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.089	-0.029	25.503	0.009	0.009	0.000	0.000	0.000	0.000
69	A	68	THR	0	0.016	0.007	27.783	0.006	0.006	0.000	0.000	0.000	0.000
70	A	69	PHE	0	0.122	0.045	29.377	0.001	0.001	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.815	-0.918	30.593	-0.064	-0.064	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.877	0.939	30.953	0.130	0.130	0.000	0.000	0.000	0.000
73	A	72	TYR	0	0.008	-0.008	24.413	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	73	VAL	0	0.062	0.032	29.051	0.005	0.005	0.000	0.000	0.000	0.000
75	A	74	ALA	0	-0.020	-0.002	30.904	0.007	0.007	0.000	0.000	0.000	0.000
76	A	75	TYR	0	0.002	-0.003	24.847	0.008	0.008	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.853	-0.926	25.813	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.007	0.008	28.580	0.009	0.009	0.000	0.000	0.000	0.000
79	A	78	LEU	0	0.000	-0.008	31.796	0.006	0.006	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.941	0.985	24.742	0.089	0.089	0.000	0.000	0.000	0.000
81	A	80	ASN	0	-0.025	-0.020	26.852	0.007	0.007	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.835	0.932	29.054	0.020	0.020	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.005	0.008	29.921	0.005	0.005	0.000	0.000	0.000	0.000
84	A	83	TYR	0	-0.073	-0.020	30.552	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.866	0.940	27.457	0.051	0.051	0.000	0.000	0.000	0.000
86	A	85	VAL	0	-0.011	-0.011	28.905	0.002	0.002	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.972	0.976	28.708	0.106	0.106	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.879	-0.941	28.022	-0.125	-0.125	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.912	-0.950	30.898	-0.149	-0.149	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.014	-0.015	33.438	0.011	0.011	0.000	0.000	0.000	0.000
91	A	90	GLY	0	-0.043	0.002	35.424	0.005	0.005	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.034	-0.015	36.125	0.008	0.008	0.000	0.000	0.000	0.000
93	A	92	ILE	0	0.011	0.008	32.529	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	93	TYR	0	0.015	0.002	33.958	0.011	0.011	0.000	0.000	0.000	0.000
95	A	94	PHE	0	-0.015	-0.017	33.193	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.958	0.991	30.153	0.080	0.080	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.949	0.966	34.043	0.027	0.027	0.000	0.000	0.000	0.000
98	A	97	GLY	0	-0.019	-0.033	32.900	0.002	0.002	0.000	0.000	0.000	0.000
99	A	98	THR	0	-0.088	-0.046	33.394	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.775	-0.878	35.930	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.948	0.972	37.942	0.041	0.041	0.000	0.000	0.000	0.000
102	A	101	PRO	0	-0.027	-0.022	36.259	0.003	0.003	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.011	0.031	37.746	0.003	0.003	0.000	0.000	0.000	0.000
104	A	103	SER	0	-0.005	-0.002	37.981	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.032	-0.006	36.428	0.005	0.005	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.986	0.964	38.560	0.063	0.063	0.000	0.000	0.000	0.000
107	A	106	VAL	0	-0.034	-0.007	35.262	0.004	0.004	0.000	0.000	0.000	0.000
108	A	107	MET	0	-0.039	-0.001	38.470	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.931	0.961	34.201	0.085	0.085	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.796	-0.905	41.760	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	110	TYR	0	-0.003	-0.013	44.171	0.002	0.002	0.000	0.000	0.000	0.000
112	A	111	ASP	-1	-0.872	-0.924	42.305	-0.071	-0.071	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.859	0.913	45.564	0.062	0.062	0.000	0.000	0.000	0.000
114	A	113	ILE	0	-0.043	-0.018	48.544	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	114	GLN	0	0.026	0.005	50.146	0.003	0.003	0.000	0.000	0.000	0.000
116	A	115	PHE	0	0.054	0.004	52.641	0.000	0.000	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.025	0.001	53.347	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	ASP	-1	-0.821	-0.913	49.248	-0.056	-0.056	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.072	-0.038	50.038	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.033	-0.002	52.007	0.002	0.002	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.948	-0.943	51.863	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	121	ASN	0	-0.010	-0.015	48.202	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	122	PRO	0	-0.014	0.014	44.845	0.001	0.001	0.000	0.000	0.000	0.000
124	A	123	VAL	0	-0.013	-0.017	42.499	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.856	-0.910	42.733	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	125	TYR	0	-0.051	-0.042	41.249	0.005	0.005	0.000	0.000	0.000	0.000
127	A	126	TYR	0	-0.016	-0.014	42.581	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	127	PHE	0	0.021	-0.022	35.623	0.004	0.004	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.010	-0.018	39.648	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	129	VAL	0	-0.005	0.031	34.801	0.003	0.003	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.806	-0.887	37.933	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.958	-1.006	37.612	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-1.015	-0.997	37.193	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	133	GLY	0	-0.074	-0.035	34.520	0.003	0.003	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.910	-0.959	35.387	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	135	PRO	0	-0.070	-0.021	36.481	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	136	THR	0	-0.072	-0.052	38.489	0.004	0.004	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.012	0.006	40.112	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	138	TYR	0	-0.007	-0.015	42.630	0.005	0.005	0.000	0.000	0.000	0.000
140	A	139	SER	0	0.049	0.014	45.467	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	140	SER	0	0.005	-0.019	48.143	0.002	0.002	0.000	0.000	0.000	0.000
142	A	141	GLN	0	-0.014	0.009	51.087	0.000	0.000	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.852	-0.932	53.552	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.078	-0.038	57.059	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	PHE	0	0.020	-0.010	59.529	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	PRO	0	-0.050	-0.011	63.232	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	GLY	0	0.083	0.027	65.104	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	GLY	0	-0.008	-0.007	67.636	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	ARG	1	0.910	0.967	69.357	0.011	0.011	0.000	0.000	0.000	0.000
150	A	149	ASN	0	-0.071	-0.045	72.895	0.002	0.002	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.001	-0.004	75.784	0.000	0.000	0.000	0.000	0.000	0.000
152	A	151	VAL	0	0.043	0.036	76.111	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	SER	0	0.021	0.004	79.327	0.000	0.000	0.000	0.000	0.000	0.000
154	A	153	PRO	0	-0.044	-0.007	81.820	0.000	0.000	0.000	0.000	0.000	0.000
155	A	154	VAL	0	0.002	0.002	81.010	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	SER	0	0.042	0.020	83.280	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.034	-0.017	85.400	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	PRO	0	-0.011	0.002	86.619	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	VAL	0	0.004	0.002	83.046	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.020	0.010	86.350	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.903	0.959	78.944	0.017	0.017	0.000	0.000	0.000	0.000
162	A	161	MET	0	0.024	0.011	85.184	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.040	0.014	84.951	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	GLY	0	0.000	0.012	81.615	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	ARG	1	0.901	0.945	76.383	0.014	0.014	0.000	0.000	0.000	0.000
166	A	165	SER	0	0.042	0.010	80.547	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	PHE	0	-0.004	-0.010	81.924	0.000	0.000	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.070	0.035	84.465	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.027	0.010	86.046	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	GLY	0	0.007	0.001	86.864	0.000	0.000	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.952	-0.983	87.587	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.002	-0.002	83.491	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.830	-0.922	80.513	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	173	TRP	0	0.012	0.014	76.634	0.000	0.000	0.000	0.000	0.000	0.000
175	A	174	TRP	0	-0.006	-0.005	75.382	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	ILE	0	-0.009	0.000	77.602	0.000	0.000	0.000	0.000	0.000	0.000
177	A	176	GLY	0	0.002	0.003	77.789	0.000	0.000	0.000	0.000	0.000	0.000
178	A	177	THR	0	-0.076	-0.057	78.131	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	ALA	0	0.024	0.024	80.208	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	PHE	0	0.012	-0.002	83.228	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	HIS	0	0.025	0.011	85.205	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.023	0.018	88.934	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	PHE	0	-0.043	-0.009	87.003	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.833	0.918	82.278	0.011	0.011	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.064	-0.034	78.415	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	185	LEU	0	0.001	0.001	79.179	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	THR	0	-0.061	-0.029	73.952	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.917	-0.981	73.404	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	188	ASN	0	0.036	0.014	70.125	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.808	-0.913	74.497	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	190	ALA	0	-0.043	-0.015	77.135	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	ASN	0	0.088	0.029	75.382	0.001	0.001	0.000	0.000	0.000	0.000
193	A	192	TYR	0	-0.037	0.003	76.441	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	ILE	0	0.000	-0.008	78.458	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	SER	0	-0.025	-0.005	81.384	0.001	0.001	0.000	0.000	0.000	0.000
196	A	195	GLY	0	-0.017	0.013	81.618	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	ASN	0	-0.033	-0.029	78.768	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	HIS	0	0.052	0.013	75.857	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	198	SER	0	-0.001	-0.001	74.268	0.000	0.000	0.000	0.000	0.000	0.000
200	A	199	ALA	0	-0.048	-0.005	74.417	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	200	SER	0	0.054	0.020	69.534	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	201	GLN	0	0.055	0.028	63.747	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	VAL	0	0.007	-0.025	66.003	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.847	-0.935	68.214	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	204	MET	0	0.018	0.001	69.770	0.001	0.001	0.000	0.000	0.000	0.000
206	A	205	VAL	0	-0.026	0.008	65.380	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	TYR	0	-0.006	0.001	68.552	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	SER	0	-0.007	-0.013	70.908	0.001	0.001	0.000	0.000	0.000	0.000
209	A	208	ASP	-1	-0.744	-0.822	68.885	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.015	-0.035	66.160	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	VAL	0	-0.025	-0.012	70.057	0.001	0.001	0.000	0.000	0.000	0.000
212	A	211	GLY	0	0.000	-0.002	73.463	0.001	0.001	0.000	0.000	0.000	0.000
213	A	212	ARG	1	0.814	0.899	66.356	0.023	0.023	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.014	0.022	71.576	0.000	0.000	0.000	0.000	0.000	0.000
215	A	214	CYS	0	-0.095	-0.028	69.043	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	ILE	0	-0.009	0.031	71.407	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	VAL	0	0.020	0.006	69.347	0.000	0.000	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.893	0.956	70.212	0.013	0.013	0.000	0.000	0.000	0.000
219	A	218	THR	0	0.049	0.018	69.198	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	219	GLY	0	0.024	0.019	65.366	0.001	0.001	0.000	0.000	0.000	0.000
221	A	220	PHE	0	0.111	0.057	64.203	0.000	0.000	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.869	0.940	64.246	0.011	0.011	0.000	0.000	0.000	0.000
223	A	222	TYR	0	-0.021	-0.034	60.710	0.001	0.001	0.000	0.000	0.000	0.000
224	A	223	GLY	0	0.008	0.020	59.770	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	224	ALA	0	-0.015	0.008	60.415	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	225	ASN	0	0.040	0.030	62.089	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	PHE	0	0.006	-0.040	64.665	0.001	0.001	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.880	0.970	64.748	0.013	0.013	0.000	0.000	0.000	0.000
229	A	228	VAL	0	-0.006	-0.014	65.487	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	TYR	0	-0.004	-0.012	66.620	0.000	0.000	0.000	0.000	0.000	0.000
231	A	230	LEU	0	0.027	-0.009	64.543	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	GLY	0	-0.048	-0.035	68.936	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	ARG	1	0.892	0.934	71.363	0.010	0.010	0.000	0.000	0.000	0.000
234	A	233	ASP	-1	-0.919	-0.943	73.985	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	234	SER	0	-0.017	-0.002	69.045	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	GLN	0	0.038	0.015	68.746	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	HIS	0	-0.040	-0.035	65.479	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	237	ALA	0	-0.042	-0.013	65.790	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.724	-0.858	63.040	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	239	TYR	0	0.012	-0.001	60.087	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	240	LEU	0	-0.023	-0.011	59.355	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	VAL	0	-0.001	-0.004	60.302	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	242	SER	0	-0.042	-0.035	59.362	0.001	0.001	0.000	0.000	0.000	0.000
244	A	243	VAL	0	-0.003	-0.004	60.554	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	MET	0	-0.025	0.004	54.129	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	PRO	0	-0.032	-0.001	58.030	0.000	0.000	0.000	0.000	0.000	0.000
247	A	246	GLU	-1	-0.914	-0.956	58.485	-0.039	-0.039	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.938	-0.968	53.256	-0.050	-0.050	0.000	0.000	0.000	0.000
249	A	248	GLU	-1	-0.837	-0.925	53.051	-0.035	-0.035	0.000	0.000	0.000	0.000
250	A	249	ARG	1	0.846	0.928	48.088	0.051	0.051	0.000	0.000	0.000	0.000
251	A	250	TRP	0	0.070	0.032	45.536	0.002	0.002	0.000	0.000	0.000	0.000
252	A	251	TYR	0	0.043	0.024	47.689	0.004	0.004	0.000	0.000	0.000	0.000
253	A	252	SER	0	-0.025	-0.001	48.849	0.003	0.003	0.000	0.000	0.000	0.000
254	A	253	ILE	0	0.032	0.023	49.441	0.003	0.003	0.000	0.000	0.000	0.000
255	A	254	SER	0	-0.038	-0.022	46.187	0.003	0.003	0.000	0.000	0.000	0.000
256	A	255	ARG	1	0.904	0.949	49.127	0.031	0.031	0.000	0.000	0.000	0.000
257	A	256	GLY	0	0.002	-0.013	51.767	0.003	0.003	0.000	0.000	0.000	0.000
258	A	257	VAL	0	0.039	0.004	50.010	0.002	0.002	0.000	0.000	0.000	0.000
259	A	258	ARG	1	0.967	1.023	47.254	0.027	0.027	0.000	0.000	0.000	0.000
260	A	259	VAL	0	-0.056	-0.023	52.200	0.002	0.002	0.000	0.000	0.000	0.000
261	A	260	ALA	0	0.012	0.020	55.157	0.001	0.001	0.000	0.000	0.000	0.000
262	A	261	SER	0	-0.005	-0.041	52.501	0.002	0.002	0.000	0.000	0.000	0.000
263	A	262	SER	0	-0.012	0.009	54.649	0.002	0.002	0.000	0.000	0.000	0.000
264	A	263	VAL	0	-0.069	-0.031	55.637	0.002	0.002	0.000	0.000	0.000	0.000
265	A	264	ARG	1	0.936	0.956	55.820	0.008	0.008	0.000	0.000	0.000	0.000
266	A	265	LYS	1	0.853	0.954	58.078	0.013	0.013	0.000	0.000	0.000	0.000
267	A	266	THR	0	-0.024	-0.020	55.945	0.000	0.000	0.000	0.000	0.000	0.000
268	A	267	MET	0	-0.017	0.002	54.847	0.000	0.000	0.000	0.000	0.000	0.000
269	A	268	ILE	0	-0.033	-0.009	56.414	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	269	TYR	0	0.040	0.012	53.685	0.000	0.000	0.000	0.000	0.000	0.000
271	A	270	ALA	0	0.022	-0.003	58.420	0.000	0.000	0.000	0.000	0.000	0.000
272	A	271	SER	0	0.035	0.014	60.057	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	272	ILE	0	-0.014	-0.002	62.056	0.001	0.001	0.000	0.000	0.000	0.000
274	A	273	TYR	0	-0.077	-0.046	56.463	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	274	LYS	1	0.966	0.957	59.179	0.042	0.042	0.000	0.000	0.000	0.000
276	A	275	ASN	0	-0.012	-0.013	63.824	0.001	0.001	0.000	0.000	0.000	0.000
277	A	276	GLU	-1	-0.928	-0.942	65.163	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	277	VAL	0	-0.016	-0.001	64.998	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.883	0.975	58.761	0.035	0.035	0.000	0.000	0.000	0.000
280	A	279	TYR	0	-0.043	-0.065	60.559	0.000	0.000	0.000	0.000	0.000	0.000
281	A	280	VAL	0	0.044	0.040	54.115	0.000	0.000	0.000	0.000	0.000	0.000
282	A	281	ALA	0	-0.018	0.005	55.666	0.001	0.001	0.000	0.000	0.000	0.000
283	A	282	LEU	0	0.013	0.006	50.489	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	283	LYS	1	0.841	0.919	50.539	0.030	0.030	0.000	0.000	0.000	0.000
285	A	284	ARG	1	0.975	0.984	46.365	0.019	0.019	0.000	0.000	0.000	0.000
286	A	285	VAL	0	-0.019	-0.004	44.252	0.002	0.002	0.000	0.000	0.000	0.000
287	A	286	LYS	1	0.960	0.987	40.889	0.009	0.009	0.000	0.000	0.000	0.000
288	A	287	ASP	-1	-0.951	-0.985	41.810	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	288	ILE	0	0.020	0.030	38.657	0.000	0.000	0.000	0.000	0.000	0.000
290	A	289	ILE	0	-0.018	-0.015	36.161	0.004	0.004	0.000	0.000	0.000	0.000

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