FMO DATABASE

FMODB ID: 6YLKZ

Calculation Name: 2OHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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	290
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3875885.16604
FMO2-HF: Nuclear repulsion	3759194.022788
FMO2-HF: Total energy	-116691.143253
FMO2-MP2: Total energy	-117032.837036

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.
-7.762	-3.908	0.163	-1.596	-2.421	0.003

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 : 0.045 / 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	A	2	GLU	-1	-0.733	-0.829	3.879	-4.543	-1.887	0.039	-1.205	-1.490	0.005
4	A	3	GLN	0	-0.023	-0.014	5.382	-0.032	-0.032	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.012	-0.017	7.446	0.358	0.358	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.042	-0.017	10.377	-0.203	-0.203	0.000	0.000	0.000	0.000
7	A	6	CYS	0	-0.047	-0.015	13.031	0.179	0.179	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.021	0.005	16.210	0.009	0.009	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.008	-0.009	15.847	0.066	0.066	0.000	0.000	0.000	0.000
10	A	9	HIS	0	0.040	0.051	14.066	-0.210	-0.210	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.002	0.007	7.822	0.103	0.103	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.025	-0.008	9.160	0.075	0.075	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.023	0.004	2.952	-2.468	-1.270	0.124	-0.391	-0.931	-0.002
14	A	13	ILE	0	-0.012	-0.011	6.949	0.382	0.382	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.775	-0.869	8.077	0.379	0.379	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-0.851	-0.912	9.459	0.103	0.103	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.018	0.030	6.503	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.718	0.847	7.331	-0.324	-0.324	0.000	0.000	0.000	0.000
19	A	18	SER	0	0.021	-0.008	9.356	-0.084	-0.084	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.850	0.898	9.026	1.797	1.797	0.000	0.000	0.000	0.000
21	A	20	ASN	0	0.010	-0.008	12.491	0.026	0.026	0.000	0.000	0.000	0.000
22	A	21	TYR	0	0.010	0.014	14.016	0.102	0.102	0.000	0.000	0.000	0.000
23	A	22	ILE	0	0.029	0.021	13.571	0.082	0.082	0.000	0.000	0.000	0.000
24	A	23	ILE	0	0.040	0.041	16.917	0.059	0.059	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.041	-0.021	18.630	0.045	0.045	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.868	0.940	18.770	0.104	0.104	0.000	0.000	0.000	0.000
27	A	26	TYR	0	0.048	0.006	17.923	0.038	0.038	0.000	0.000	0.000	0.000
28	A	27	LYS	1	0.774	0.885	22.181	0.269	0.269	0.000	0.000	0.000	0.000
29	A	28	ILE	0	0.015	0.010	19.265	0.028	0.028	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.061	0.026	18.737	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.080	-0.041	18.637	0.051	0.051	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.004	0.005	14.267	-0.078	-0.078	0.000	0.000	0.000	0.000
33	A	32	SER	0	-0.001	-0.001	15.454	0.101	0.101	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.034	0.014	14.294	-0.128	-0.128	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.847	-0.922	8.009	-1.886	-1.886	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.011	0.001	9.966	-0.520	-0.520	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.006	-0.001	11.844	0.212	0.212	0.000	0.000	0.000	0.000
38	A	37	ILE	0	-0.050	-0.010	13.765	-0.088	-0.088	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.019	0.005	15.395	0.100	0.100	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.770	-0.872	17.744	-0.477	-0.477	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.044	-0.024	19.816	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	41	TYR	0	0.071	0.037	20.974	0.019	0.019	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.807	-0.903	20.026	-0.463	-0.463	0.000	0.000	0.000	0.000
44	A	43	CYS	0	-0.057	-0.018	15.821	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.041	0.019	17.109	0.010	0.010	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.040	-0.023	19.385	0.046	0.046	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.027	-0.028	15.433	0.053	0.053	0.000	0.000	0.000	0.000
48	A	47	TYR	0	-0.001	0.018	13.891	0.046	0.046	0.000	0.000	0.000	0.000
49	A	48	PHE	0	0.030	0.008	16.167	0.061	0.061	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.739	0.880	18.643	0.223	0.223	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.013	0.008	15.375	0.051	0.051	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.736	0.842	13.941	0.073	0.073	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.037	-0.013	10.619	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	53	SER	0	0.019	-0.004	7.854	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	54	PHE	0	-0.006	-0.017	8.928	-0.326	-0.326	0.000	0.000	0.000	0.000
56	A	55	GLN	0	-0.054	-0.025	7.436	-0.544	-0.544	0.000	0.000	0.000	0.000
57	A	56	ASN	0	0.014	0.001	9.106	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.010	-0.003	12.689	0.035	0.035	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.897	-0.946	15.224	-0.569	-0.569	0.000	0.000	0.000	0.000
60	A	59	SER	0	-0.005	-0.027	14.511	0.001	0.001	0.000	0.000	0.000	0.000
61	A	60	PHE	0	-0.016	0.002	16.385	0.045	0.045	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.861	0.918	17.717	0.384	0.384	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.833	-0.915	19.640	-0.559	-0.559	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.028	-0.014	17.420	0.030	0.030	0.000	0.000	0.000	0.000
65	A	64	PHE	0	-0.009	-0.001	21.333	0.044	0.044	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.839	-0.905	23.652	-0.303	-0.303	0.000	0.000	0.000	0.000
67	A	66	THR	0	-0.085	-0.051	23.720	0.019	0.019	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.103	-0.054	24.328	0.023	0.023	0.000	0.000	0.000	0.000
69	A	68	THR	0	0.033	-0.001	26.502	0.004	0.004	0.000	0.000	0.000	0.000
70	A	69	PHE	0	0.082	0.035	28.287	0.000	0.000	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.755	-0.842	29.297	-0.192	-0.192	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.825	0.909	28.145	0.293	0.293	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.001	-0.023	23.120	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	73	VAL	0	0.008	0.005	27.606	0.005	0.005	0.000	0.000	0.000	0.000
75	A	74	ALA	0	-0.008	0.001	29.782	0.010	0.010	0.000	0.000	0.000	0.000
76	A	75	TYR	0	0.001	0.001	23.932	0.010	0.010	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.752	-0.837	24.618	-0.173	-0.173	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.018	-0.011	27.254	0.015	0.015	0.000	0.000	0.000	0.000
79	A	78	LEU	0	-0.023	-0.012	30.647	0.013	0.013	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.913	0.962	24.216	0.276	0.276	0.000	0.000	0.000	0.000
81	A	80	ASN	0	-0.037	-0.029	26.098	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.851	0.940	28.595	0.107	0.107	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.006	0.021	29.713	0.010	0.010	0.000	0.000	0.000	0.000
84	A	83	TYR	0	-0.042	-0.013	30.747	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.830	0.898	29.464	0.144	0.144	0.000	0.000	0.000	0.000
86	A	85	VAL	0	-0.022	-0.009	28.378	0.007	0.007	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.865	0.930	28.148	0.259	0.259	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.842	-0.939	27.440	-0.279	-0.279	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.807	-0.901	30.208	-0.288	-0.288	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.053	-0.025	32.646	0.017	0.017	0.000	0.000	0.000	0.000
91	A	90	GLY	0	-0.002	0.013	34.275	0.011	0.011	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.066	-0.028	35.166	0.012	0.012	0.000	0.000	0.000	0.000
93	A	92	ILE	0	0.018	0.009	31.346	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	93	TYR	0	-0.002	0.000	33.121	0.020	0.020	0.000	0.000	0.000	0.000
95	A	94	PHE	0	0.004	0.001	32.836	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.934	0.986	32.533	0.186	0.186	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.924	0.947	34.183	0.098	0.098	0.000	0.000	0.000	0.000
98	A	97	GLY	0	-0.035	-0.038	33.089	0.000	0.000	0.000	0.000	0.000	0.000
99	A	98	THR	0	-0.036	-0.022	33.516	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.770	-0.861	36.108	-0.125	-0.125	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.994	0.981	38.234	0.101	0.101	0.000	0.000	0.000	0.000
102	A	101	PRO	0	-0.031	-0.020	36.143	0.004	0.004	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.022	0.019	37.912	0.008	0.008	0.000	0.000	0.000	0.000
104	A	103	SER	0	-0.031	-0.027	37.606	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.032	-0.016	35.249	0.010	0.010	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.939	0.952	36.853	0.130	0.130	0.000	0.000	0.000	0.000
107	A	106	VAL	0	-0.001	-0.004	33.721	0.009	0.009	0.000	0.000	0.000	0.000
108	A	107	MET	0	-0.019	0.022	37.194	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.879	0.909	33.992	0.187	0.187	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.749	-0.867	40.760	-0.095	-0.095	0.000	0.000	0.000	0.000
111	A	110	TYR	0	0.013	0.001	43.234	0.006	0.006	0.000	0.000	0.000	0.000
112	A	111	ASP	-1	-0.833	-0.897	41.202	-0.145	-0.145	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.783	0.850	44.452	0.113	0.113	0.000	0.000	0.000	0.000
114	A	113	ILE	0	-0.040	-0.013	46.777	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	114	GLN	0	-0.026	-0.023	49.006	0.007	0.007	0.000	0.000	0.000	0.000
116	A	115	PHE	0	0.043	-0.002	51.716	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.014	0.007	52.059	0.002	0.002	0.000	0.000	0.000	0.000
118	A	117	ASP	-1	-0.799	-0.897	48.013	-0.111	-0.111	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.022	-0.016	48.807	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.032	-0.006	50.914	0.003	0.003	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.849	-0.902	51.344	-0.096	-0.096	0.000	0.000	0.000	0.000
122	A	121	ASN	0	-0.011	0.010	46.916	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	122	PRO	0	-0.012	0.005	43.814	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	VAL	0	-0.028	-0.029	41.019	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.825	-0.891	42.253	-0.119	-0.119	0.000	0.000	0.000	0.000
126	A	125	TYR	0	-0.040	-0.033	40.509	0.010	0.010	0.000	0.000	0.000	0.000
127	A	126	TYR	0	-0.024	-0.020	41.222	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	127	PHE	0	0.002	-0.016	34.142	0.006	0.006	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.006	-0.011	38.701	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	129	VAL	0	-0.034	0.001	33.728	0.002	0.002	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.849	-0.930	37.059	-0.094	-0.094	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.969	-0.999	36.437	-0.099	-0.099	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.972	-0.969	36.333	-0.061	-0.061	0.000	0.000	0.000	0.000
134	A	133	GLY	0	-0.044	-0.016	33.936	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.883	-0.939	34.755	-0.082	-0.082	0.000	0.000	0.000	0.000
136	A	135	PRO	0	-0.040	-0.022	34.735	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	136	THR	0	-0.022	-0.015	36.806	0.005	0.005	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.005	0.004	38.746	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	138	TYR	0	-0.008	-0.026	41.258	0.011	0.011	0.000	0.000	0.000	0.000
140	A	139	SER	0	0.062	0.033	43.992	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.027	-0.021	46.670	0.004	0.004	0.000	0.000	0.000	0.000
142	A	141	GLN	0	0.043	0.035	49.575	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.776	-0.871	52.250	-0.071	-0.071	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.070	-0.035	55.873	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	PHE	0	0.029	0.010	58.510	0.001	0.001	0.000	0.000	0.000	0.000
146	A	145	PRO	0	-0.047	-0.009	61.786	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	GLY	0	0.062	0.020	63.784	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	GLY	0	-0.038	-0.015	66.829	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	ARG	1	0.914	0.949	68.503	0.035	0.035	0.000	0.000	0.000	0.000
150	A	149	ASN	0	-0.074	-0.035	71.665	0.003	0.003	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.023	0.014	74.832	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	VAL	0	0.053	0.036	75.041	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	SER	0	-0.020	-0.025	78.304	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	PRO	0	0.004	0.011	80.651	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	VAL	0	-0.006	-0.001	79.873	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	SER	0	0.013	0.008	82.472	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.040	-0.027	84.198	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	PRO	0	-0.001	-0.004	85.016	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	158	VAL	0	-0.001	0.007	81.820	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	VAL	0	-0.020	-0.006	84.983	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.804	0.885	76.864	0.036	0.036	0.000	0.000	0.000	0.000
162	A	161	MET	0	0.018	0.014	83.717	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.042	0.015	83.361	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	GLY	0	0.014	0.013	80.046	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	ARG	1	0.898	0.958	75.324	0.032	0.032	0.000	0.000	0.000	0.000
166	A	165	SER	0	0.061	0.026	78.691	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	PHE	0	-0.005	-0.010	80.612	0.000	0.000	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.090	0.041	83.111	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.021	0.018	84.884	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	GLY	0	0.034	0.008	85.653	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.933	-0.962	86.249	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.008	0.013	82.230	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.761	-0.880	79.063	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	173	TRP	0	-0.008	0.013	75.276	0.000	0.000	0.000	0.000	0.000	0.000
175	A	174	TRP	0	-0.019	-0.008	73.973	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	ILE	0	-0.010	0.013	76.013	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	176	GLY	0	0.032	0.001	76.668	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	THR	0	-0.083	-0.058	76.593	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	ALA	0	0.022	0.018	78.741	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	PHE	0	0.009	-0.010	81.867	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	HIS	0	-0.023	-0.015	83.987	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.029	0.027	87.422	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	PHE	0	-0.006	0.005	85.947	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.742	0.852	80.748	0.029	0.029	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.016	-0.003	77.697	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	185	LEU	0	0.002	0.000	77.711	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	THR	0	-0.078	-0.071	71.836	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.828	-0.921	73.180	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	188	ASN	0	0.051	0.019	70.046	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.740	-0.821	73.305	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	190	ALA	0	-0.009	-0.004	75.960	0.001	0.001	0.000	0.000	0.000	0.000
192	A	191	ASN	0	-0.005	-0.019	73.909	0.002	0.002	0.000	0.000	0.000	0.000
193	A	192	TYR	0	-0.028	-0.011	75.310	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	ILE	0	0.017	0.005	77.186	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	SER	0	-0.025	-0.008	80.603	0.001	0.001	0.000	0.000	0.000	0.000
196	A	195	GLY	0	-0.002	0.014	80.172	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	ASN	0	-0.035	-0.020	78.035	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	HIS	0	0.020	-0.002	74.320	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	198	SER	0	0.014	-0.001	72.977	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	199	ALA	0	-0.031	0.006	73.123	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	200	SER	0	0.041	0.012	68.558	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	GLN	0	0.081	0.042	62.140	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	VAL	0	0.000	-0.007	65.114	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.812	-0.902	67.297	-0.046	-0.046	0.000	0.000	0.000	0.000
205	A	204	MET	0	0.021	0.020	68.560	0.002	0.002	0.000	0.000	0.000	0.000
206	A	205	VAL	0	-0.016	-0.007	64.130	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	TYR	0	-0.032	-0.016	67.446	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	SER	0	-0.013	-0.028	69.854	0.001	0.001	0.000	0.000	0.000	0.000
209	A	208	ASP	-1	-0.759	-0.837	67.180	-0.052	-0.052	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.012	-0.005	65.182	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	VAL	0	-0.013	-0.012	68.749	0.001	0.001	0.000	0.000	0.000	0.000
212	A	211	GLY	0	0.000	0.007	72.281	0.001	0.001	0.000	0.000	0.000	0.000
213	A	212	ARG	1	0.810	0.888	65.017	0.054	0.054	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.064	0.040	70.039	0.000	0.000	0.000	0.000	0.000	0.000
215	A	214	CYS	0	-0.071	-0.018	67.784	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	ILE	0	0.013	0.029	70.206	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	VAL	0	0.017	0.003	68.101	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.754	0.863	68.857	0.036	0.036	0.000	0.000	0.000	0.000
219	A	218	THR	0	0.054	0.025	67.807	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	219	GLY	0	0.026	0.013	63.865	0.002	0.002	0.000	0.000	0.000	0.000
221	A	220	PHE	0	0.055	0.030	62.924	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.909	0.945	63.039	0.036	0.036	0.000	0.000	0.000	0.000
223	A	222	TYR	0	-0.030	-0.014	59.316	0.002	0.002	0.000	0.000	0.000	0.000
224	A	223	GLY	0	0.020	0.020	58.542	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	224	ALA	0	-0.002	0.005	58.649	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	225	ASN	0	0.017	0.019	60.677	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	PHE	0	0.021	-0.006	63.354	0.003	0.003	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.855	0.934	63.143	0.036	0.036	0.000	0.000	0.000	0.000
229	A	228	VAL	0	-0.007	-0.008	64.084	0.001	0.001	0.000	0.000	0.000	0.000
230	A	229	TYR	0	0.028	0.019	65.389	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	230	LEU	0	0.040	0.006	63.086	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	GLY	0	-0.051	-0.040	67.738	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	ARG	1	0.880	0.932	70.920	0.030	0.030	0.000	0.000	0.000	0.000
234	A	233	ASP	-1	-0.883	-0.931	72.707	-0.025	-0.025	0.000	0.000	0.000	0.000
235	A	234	SER	0	-0.072	-0.053	67.531	0.001	0.001	0.000	0.000	0.000	0.000
236	A	235	GLN	0	-0.021	-0.017	67.922	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	HIS	0	-0.029	-0.018	64.041	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	237	ALA	0	0.000	0.012	64.411	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.715	-0.828	61.767	-0.039	-0.039	0.000	0.000	0.000	0.000
240	A	239	TYR	0	-0.022	-0.017	59.338	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	240	LEU	0	-0.021	-0.013	57.654	0.002	0.002	0.000	0.000	0.000	0.000
242	A	241	VAL	0	0.021	0.002	59.069	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	242	SER	0	0.011	-0.018	58.704	0.002	0.002	0.000	0.000	0.000	0.000
244	A	243	VAL	0	-0.012	0.005	59.390	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	244	MET	0	-0.041	-0.006	52.593	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	245	PRO	0	-0.031	-0.009	56.442	0.001	0.001	0.000	0.000	0.000	0.000
247	A	246	GLU	-1	-0.916	-0.968	56.935	-0.075	-0.075	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.795	-0.846	51.811	-0.103	-0.103	0.000	0.000	0.000	0.000
249	A	248	GLU	-1	-0.806	-0.889	51.902	-0.076	-0.076	0.000	0.000	0.000	0.000
250	A	249	ARG	1	0.800	0.877	47.306	0.100	0.100	0.000	0.000	0.000	0.000
251	A	250	TRP	0	0.023	0.016	43.239	0.006	0.006	0.000	0.000	0.000	0.000
252	A	251	TYR	0	0.072	0.028	46.950	0.004	0.004	0.000	0.000	0.000	0.000
253	A	252	SER	0	-0.063	-0.048	47.926	0.007	0.007	0.000	0.000	0.000	0.000
254	A	253	ILE	0	-0.036	0.004	47.893	0.005	0.005	0.000	0.000	0.000	0.000
255	A	254	SER	0	-0.030	-0.035	45.140	0.006	0.006	0.000	0.000	0.000	0.000
256	A	255	ARG	1	0.899	0.959	47.748	0.072	0.072	0.000	0.000	0.000	0.000
257	A	256	GLY	0	0.023	0.006	50.853	0.004	0.004	0.000	0.000	0.000	0.000
258	A	257	VAL	0	0.019	-0.003	49.051	0.004	0.004	0.000	0.000	0.000	0.000
259	A	258	ARG	1	0.880	0.970	44.975	0.079	0.079	0.000	0.000	0.000	0.000
260	A	259	VAL	0	0.026	0.006	50.768	0.004	0.004	0.000	0.000	0.000	0.000
261	A	260	ALA	0	-0.002	0.013	54.420	0.004	0.004	0.000	0.000	0.000	0.000
262	A	261	SER	0	-0.032	-0.032	51.265	0.003	0.003	0.000	0.000	0.000	0.000
263	A	262	SER	0	-0.056	-0.028	53.267	0.003	0.003	0.000	0.000	0.000	0.000
264	A	263	VAL	0	-0.037	-0.018	54.451	0.003	0.003	0.000	0.000	0.000	0.000
265	A	264	ARG	1	0.925	0.958	55.315	0.040	0.040	0.000	0.000	0.000	0.000
266	A	265	LYS	1	0.820	0.922	56.802	0.041	0.041	0.000	0.000	0.000	0.000
267	A	266	THR	0	-0.008	-0.004	54.726	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	267	MET	0	-0.007	0.006	53.888	0.002	0.002	0.000	0.000	0.000	0.000
269	A	268	ILE	0	-0.045	-0.013	55.139	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	269	TYR	0	0.066	0.023	53.158	0.002	0.002	0.000	0.000	0.000	0.000
271	A	270	ALA	0	0.012	-0.006	56.969	0.000	0.000	0.000	0.000	0.000	0.000
272	A	271	SER	0	0.007	-0.003	59.102	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	272	ILE	0	-0.003	0.007	60.964	0.001	0.001	0.000	0.000	0.000	0.000
274	A	273	TYR	0	-0.033	-0.050	55.806	0.000	0.000	0.000	0.000	0.000	0.000
275	A	274	LYS	1	0.861	0.912	56.327	0.089	0.089	0.000	0.000	0.000	0.000
276	A	275	ASN	0	0.003	0.008	62.450	0.001	0.001	0.000	0.000	0.000	0.000
277	A	276	GLU	-1	-0.881	-0.931	63.883	-0.060	-0.060	0.000	0.000	0.000	0.000
278	A	277	VAL	0	-0.050	-0.020	63.892	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.765	0.880	57.915	0.073	0.073	0.000	0.000	0.000	0.000
280	A	279	TYR	0	-0.021	-0.055	59.210	0.000	0.000	0.000	0.000	0.000	0.000
281	A	280	VAL	0	0.012	0.004	52.434	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	281	ALA	0	-0.009	0.009	54.502	0.001	0.001	0.000	0.000	0.000	0.000
283	A	282	LEU	0	-0.010	-0.017	49.342	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	283	LYS	1	0.816	0.902	49.550	0.082	0.082	0.000	0.000	0.000	0.000
285	A	284	ARG	1	0.947	0.965	43.713	0.071	0.071	0.000	0.000	0.000	0.000
286	A	285	VAL	0	-0.027	-0.004	42.600	0.003	0.003	0.000	0.000	0.000	0.000
287	A	286	LYS	1	0.884	0.940	39.328	0.071	0.071	0.000	0.000	0.000	0.000
288	A	287	ASP	-1	-0.872	-0.931	40.911	-0.082	-0.082	0.000	0.000	0.000	0.000
289	A	288	ILE	0	0.017	0.018	37.914	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	289	ILE	0	-0.025	-0.005	34.696	0.011	0.011	0.000	0.000	0.000	0.000

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