FMO DATABASE

FMODB ID: R8558

Calculation Name: 5DH0-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DH0

Chain ID: B

ChEMBL ID:

UniProt ID: Q47NS2

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3685123.281877
FMO2-HF: Nuclear repulsion	3578496.067244
FMO2-HF: Total energy	-106627.214633
FMO2-MP2: Total energy	-106944.338491

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:58:HIS)

Summations of interaction energy for fragment #1(B:58: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.
8.231	10.022	-0.032	-0.771	-0.988	0.001

Interaction energy analysis for fragmet #1(B:58:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.069 / q_NPA : -0.048

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	60	HIS	0	-0.030	-0.017	3.793	-0.277	1.433	-0.031	-0.769	-0.910	0.001
4	B	61	HIS	1	0.808	0.914	6.537	0.005	0.005	0.000	0.000	0.000	0.000
5	B	62	HIS	0	-0.079	-0.033	4.797	0.483	0.564	-0.001	-0.002	-0.078	0.000
6	B	63	SER	0	0.029	0.019	8.263	-0.258	-0.258	0.000	0.000	0.000	0.000
7	B	89	GLU	-1	-1.021	-1.015	47.918	0.099	0.099	0.000	0.000	0.000	0.000
8	B	90	ILE	0	-0.002	-0.012	44.263	-0.003	-0.003	0.000	0.000	0.000	0.000
9	B	91	PRO	0	0.001	0.004	47.529	-0.003	-0.003	0.000	0.000	0.000	0.000
10	B	92	ALA	0	-0.024	-0.003	49.412	0.003	0.003	0.000	0.000	0.000	0.000
11	B	93	ASP	-1	-0.968	-0.984	50.754	0.087	0.087	0.000	0.000	0.000	0.000
12	B	94	PRO	0	-0.001	0.004	46.625	-0.004	-0.004	0.000	0.000	0.000	0.000
13	B	95	GLN	0	-0.075	-0.054	48.881	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	96	ARG	1	0.795	0.909	47.445	-0.084	-0.084	0.000	0.000	0.000	0.000
15	B	97	ILE	0	0.098	0.051	41.382	0.001	0.001	0.000	0.000	0.000	0.000
16	B	98	VAL	0	-0.029	-0.006	38.886	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	99	ALA	0	0.003	0.004	36.830	0.005	0.005	0.000	0.000	0.000	0.000
18	B	100	LEU	0	0.007	-0.002	33.728	0.000	0.000	0.000	0.000	0.000	0.000
19	B	101	GLU	-1	-0.776	-0.898	26.484	0.289	0.289	0.000	0.000	0.000	0.000
20	B	102	PHE	0	-0.063	-0.036	25.879	0.006	0.006	0.000	0.000	0.000	0.000
21	B	103	GLY	0	0.033	0.017	31.784	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	104	THR	0	-0.014	-0.011	33.987	-0.009	-0.009	0.000	0.000	0.000	0.000
23	B	105	GLU	-1	-0.805	-0.914	31.348	0.200	0.200	0.000	0.000	0.000	0.000
24	B	106	VAL	0	-0.002	0.008	35.336	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	107	VAL	0	-0.020	-0.009	37.984	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	108	LEU	0	0.003	0.002	36.550	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	109	GLU	-1	-0.848	-0.895	36.783	0.169	0.169	0.000	0.000	0.000	0.000
28	B	110	ALA	0	-0.006	0.008	40.760	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	111	GLY	0	-0.068	-0.023	43.419	-0.006	-0.006	0.000	0.000	0.000	0.000
30	B	112	ILE	0	-0.051	-0.029	43.888	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	113	GLU	-1	-0.955	-0.981	43.526	0.090	0.090	0.000	0.000	0.000	0.000
32	B	114	PRO	0	-0.052	-0.005	40.282	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	115	VAL	0	-0.026	-0.034	43.137	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	116	GLY	0	-0.018	-0.020	41.086	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	117	VAL	0	0.005	0.014	36.363	0.005	0.005	0.000	0.000	0.000	0.000
36	B	118	ILE	0	0.003	0.001	29.424	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	119	GLU	-1	-0.960	-0.997	30.945	0.120	0.120	0.000	0.000	0.000	0.000
38	B	120	PRO	0	0.002	0.020	31.392	0.014	0.014	0.000	0.000	0.000	0.000
39	B	121	VAL	0	0.011	-0.003	26.615	-0.005	-0.005	0.000	0.000	0.000	0.000
40	B	122	ALA	0	0.009	-0.007	29.966	0.005	0.005	0.000	0.000	0.000	0.000
41	B	123	THR	0	-0.006	-0.009	25.802	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	124	LEU	0	-0.051	-0.019	26.555	0.011	0.011	0.000	0.000	0.000	0.000
43	B	125	TYR	0	-0.027	-0.014	29.841	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	126	THR	0	-0.002	0.009	33.522	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	127	ALA	0	0.001	-0.020	36.134	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	128	GLU	-1	-0.985	-0.989	37.365	0.083	0.083	0.000	0.000	0.000	0.000
47	B	129	GLU	-1	-0.847	-0.937	37.003	0.138	0.138	0.000	0.000	0.000	0.000
48	B	130	PHE	0	-0.020	-0.005	33.365	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	131	GLU	-1	-0.944	-0.961	37.130	0.078	0.078	0.000	0.000	0.000	0.000
50	B	132	GLN	0	0.024	0.010	40.314	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	133	LEU	0	0.022	0.027	35.702	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	134	SER	0	-0.036	-0.015	37.669	0.001	0.001	0.000	0.000	0.000	0.000
53	B	135	THR	0	-0.156	-0.091	39.157	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	136	TYR	0	-0.027	-0.011	40.200	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	137	PRO	0	-0.015	-0.010	40.534	0.000	0.000	0.000	0.000	0.000	0.000
56	B	138	VAL	0	0.037	0.030	34.974	0.005	0.005	0.000	0.000	0.000	0.000
57	B	139	VAL	0	-0.042	-0.030	36.696	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	140	GLN	0	0.017	0.003	31.115	0.001	0.001	0.000	0.000	0.000	0.000
59	B	141	SER	0	0.020	0.020	29.889	0.001	0.001	0.000	0.000	0.000	0.000
60	B	142	ALA	0	0.090	0.033	25.946	0.011	0.011	0.000	0.000	0.000	0.000
61	B	143	SER	0	-0.101	-0.046	24.993	0.018	0.018	0.000	0.000	0.000	0.000
62	B	144	LEU	0	0.030	0.005	25.294	0.009	0.009	0.000	0.000	0.000	0.000
63	B	145	GLU	-1	-0.972	-0.965	28.496	0.136	0.136	0.000	0.000	0.000	0.000
64	B	146	ILE	0	0.018	-0.002	30.839	-0.007	-0.007	0.000	0.000	0.000	0.000
65	B	147	ASN	0	-0.005	-0.003	34.380	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	148	MET	0	0.037	-0.003	37.224	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	149	GLU	-1	-0.959	-0.977	40.082	0.073	0.073	0.000	0.000	0.000	0.000
68	B	150	ALA	0	0.009	0.016	39.869	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	151	ILE	0	0.009	0.009	38.011	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	152	ALA	0	-0.022	-0.017	42.192	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	153	GLU	-1	-1.005	-1.011	45.219	0.069	0.069	0.000	0.000	0.000	0.000
72	B	154	ALA	0	-0.003	0.017	43.968	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	155	GLN	0	-0.111	-0.055	45.968	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	156	PRO	0	0.021	0.022	43.808	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	157	ASP	-1	-0.837	-0.920	46.479	0.093	0.093	0.000	0.000	0.000	0.000
76	B	158	LEU	0	0.001	-0.010	43.079	0.001	0.001	0.000	0.000	0.000	0.000
77	B	159	ILE	0	-0.016	0.009	38.816	0.000	0.000	0.000	0.000	0.000	0.000
78	B	160	ILE	0	0.011	0.009	38.048	0.003	0.003	0.000	0.000	0.000	0.000
79	B	161	GLY	0	0.032	0.011	34.458	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	162	GLY	0	0.033	-0.002	31.204	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	163	VAL	0	-0.047	-0.020	29.296	0.000	0.000	0.000	0.000	0.000	0.000
82	B	164	ARG	1	0.875	0.943	22.461	-0.371	-0.371	0.000	0.000	0.000	0.000
83	B	165	VAL	0	0.054	0.023	25.702	-0.011	-0.011	0.000	0.000	0.000	0.000
84	B	166	GLU	-1	-0.940	-0.979	21.677	0.459	0.459	0.000	0.000	0.000	0.000
85	B	167	SER	0	-0.069	-0.038	25.126	-0.009	-0.009	0.000	0.000	0.000	0.000
86	B	168	HIS	0	-0.024	-0.009	27.241	-0.033	-0.033	0.000	0.000	0.000	0.000
87	B	169	ASP	-1	-0.933	-0.975	30.138	0.216	0.216	0.000	0.000	0.000	0.000
88	B	170	GLU	-1	-0.983	-0.996	27.830	0.233	0.233	0.000	0.000	0.000	0.000
89	B	171	TYR	0	0.022	-0.011	28.732	-0.020	-0.020	0.000	0.000	0.000	0.000
90	B	172	VAL	0	-0.008	0.016	33.080	-0.013	-0.013	0.000	0.000	0.000	0.000
91	B	173	GLY	0	-0.044	-0.022	35.221	-0.012	-0.012	0.000	0.000	0.000	0.000
92	B	174	ILE	0	0.031	0.017	31.939	-0.011	-0.011	0.000	0.000	0.000	0.000
93	B	175	ARG	1	0.885	0.945	36.187	-0.149	-0.149	0.000	0.000	0.000	0.000
94	B	176	GLU	-1	-0.969	-0.968	38.290	0.113	0.113	0.000	0.000	0.000	0.000
95	B	177	ASP	-1	-0.977	-0.999	39.070	0.113	0.113	0.000	0.000	0.000	0.000
96	B	178	LEU	0	-0.019	-0.019	36.953	-0.008	-0.008	0.000	0.000	0.000	0.000
97	B	179	GLU	-1	-0.824	-0.915	41.326	0.121	0.121	0.000	0.000	0.000	0.000
98	B	180	LYS	1	0.791	0.908	43.998	-0.103	-0.103	0.000	0.000	0.000	0.000
99	B	181	ILE	0	-0.086	-0.032	42.636	-0.006	-0.006	0.000	0.000	0.000	0.000
100	B	182	ALA	0	-0.011	-0.009	44.908	-0.005	-0.005	0.000	0.000	0.000	0.000
101	B	183	PRO	0	0.011	0.010	44.622	0.004	0.004	0.000	0.000	0.000	0.000
102	B	184	THR	0	0.016	0.011	38.975	0.002	0.002	0.000	0.000	0.000	0.000
103	B	185	VAL	0	-0.056	-0.026	38.993	0.001	0.001	0.000	0.000	0.000	0.000
104	B	186	PHE	0	0.017	0.000	34.560	0.002	0.002	0.000	0.000	0.000	0.000
105	B	187	PHE	0	0.001	-0.002	34.456	-0.004	-0.004	0.000	0.000	0.000	0.000
106	B	188	ASP	-1	-0.844	-0.929	30.455	0.254	0.254	0.000	0.000	0.000	0.000
107	B	189	PHE	0	-0.063	-0.026	25.123	-0.007	-0.007	0.000	0.000	0.000	0.000
108	B	190	ASP	-1	-0.885	-0.953	24.278	0.463	0.463	0.000	0.000	0.000	0.000
109	B	191	GLY	0	-0.016	-0.007	22.076	-0.009	-0.009	0.000	0.000	0.000	0.000
110	B	192	ALA	0	0.004	-0.003	20.804	-0.016	-0.016	0.000	0.000	0.000	0.000
111	B	193	GLY	0	0.078	0.042	22.822	0.000	0.000	0.000	0.000	0.000	0.000
112	B	194	SER	0	-0.017	-0.018	25.065	-0.026	-0.026	0.000	0.000	0.000	0.000
113	B	195	GLY	0	0.006	0.009	27.498	-0.023	-0.023	0.000	0.000	0.000	0.000
114	B	196	LEU	0	0.022	0.010	25.078	-0.019	-0.019	0.000	0.000	0.000	0.000
115	B	197	ARG	1	0.890	0.962	28.069	-0.315	-0.315	0.000	0.000	0.000	0.000
116	B	198	ASN	0	-0.028	-0.029	31.614	-0.032	-0.032	0.000	0.000	0.000	0.000
117	B	199	MET	0	-0.017	0.032	29.918	-0.020	-0.020	0.000	0.000	0.000	0.000
118	B	200	THR	0	0.020	-0.023	32.182	-0.016	-0.016	0.000	0.000	0.000	0.000
119	B	201	LEU	0	-0.019	0.001	34.753	-0.014	-0.014	0.000	0.000	0.000	0.000
120	B	202	GLU	-1	-0.887	-0.954	36.759	0.162	0.162	0.000	0.000	0.000	0.000
121	B	203	LEU	0	-0.031	-0.012	34.907	-0.012	-0.012	0.000	0.000	0.000	0.000
122	B	204	SER	0	0.015	0.000	38.604	-0.011	-0.011	0.000	0.000	0.000	0.000
123	B	205	ARG	1	0.778	0.877	40.312	-0.168	-0.168	0.000	0.000	0.000	0.000
124	B	206	VAL	0	-0.047	-0.012	41.614	-0.008	-0.008	0.000	0.000	0.000	0.000
125	B	207	VAL	0	-0.049	-0.014	41.876	-0.006	-0.006	0.000	0.000	0.000	0.000
126	B	208	GLY	0	-0.017	-0.006	44.599	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	209	ASP	-1	-0.818	-0.905	42.964	0.126	0.126	0.000	0.000	0.000	0.000
128	B	210	GLY	0	-0.010	-0.020	43.578	0.005	0.005	0.000	0.000	0.000	0.000
129	B	211	GLU	-1	-0.942	-0.966	44.231	0.109	0.109	0.000	0.000	0.000	0.000
130	B	212	ARG	1	0.843	0.914	39.521	-0.144	-0.144	0.000	0.000	0.000	0.000
131	B	213	ALA	0	0.013	0.005	40.022	0.005	0.005	0.000	0.000	0.000	0.000
132	B	214	GLU	-1	-0.848	-0.912	40.570	0.145	0.145	0.000	0.000	0.000	0.000
133	B	215	ALA	0	-0.004	0.008	42.353	0.003	0.003	0.000	0.000	0.000	0.000
134	B	216	GLU	-1	-0.888	-0.957	38.513	0.159	0.159	0.000	0.000	0.000	0.000
135	B	217	GLN	0	-0.027	-0.022	36.774	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	218	GLN	0	-0.013	-0.009	38.714	0.003	0.003	0.000	0.000	0.000	0.000
137	B	219	ARG	1	0.923	0.980	39.476	-0.151	-0.151	0.000	0.000	0.000	0.000
138	B	220	PHE	0	0.003	-0.004	31.335	0.004	0.004	0.000	0.000	0.000	0.000
139	B	221	GLU	-1	-0.953	-0.984	36.867	0.193	0.193	0.000	0.000	0.000	0.000
140	B	222	GLU	-1	-0.935	-0.969	38.060	0.136	0.136	0.000	0.000	0.000	0.000
141	B	223	ARG	1	0.775	0.869	37.878	-0.160	-0.160	0.000	0.000	0.000	0.000
142	B	224	VAL	0	0.022	0.017	33.517	0.002	0.002	0.000	0.000	0.000	0.000
143	B	225	GLU	-1	-0.964	-0.981	36.108	0.165	0.165	0.000	0.000	0.000	0.000
144	B	226	GLU	-1	-0.970	-0.992	38.867	0.138	0.138	0.000	0.000	0.000	0.000
145	B	227	ILE	0	-0.009	-0.010	34.702	-0.004	-0.004	0.000	0.000	0.000	0.000
146	B	228	SER	0	-0.009	0.001	34.901	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	229	THR	0	-0.059	-0.035	36.441	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	230	ALA	0	-0.065	-0.033	39.862	-0.005	-0.005	0.000	0.000	0.000	0.000
149	B	231	TYR	0	-0.071	-0.052	35.905	-0.010	-0.010	0.000	0.000	0.000	0.000
150	B	232	ALA	0	0.019	0.022	35.582	0.009	0.009	0.000	0.000	0.000	0.000
151	B	233	ASP	-1	-0.954	-0.980	35.156	0.150	0.150	0.000	0.000	0.000	0.000
152	B	234	GLN	0	0.042	0.012	33.484	0.008	0.008	0.000	0.000	0.000	0.000
153	B	235	LEU	0	0.000	0.005	30.740	0.014	0.014	0.000	0.000	0.000	0.000
154	B	236	ALA	0	-0.059	-0.016	30.155	0.019	0.019	0.000	0.000	0.000	0.000
155	B	237	ASP	-1	-0.991	-1.011	30.493	0.187	0.187	0.000	0.000	0.000	0.000
156	B	238	THR	0	-0.066	-0.022	27.535	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	239	THR	0	-0.127	-0.051	21.911	0.023	0.023	0.000	0.000	0.000	0.000
158	B	240	PHE	0	0.052	0.010	23.878	-0.013	-0.013	0.000	0.000	0.000	0.000
159	B	241	ALA	0	0.019	-0.007	18.936	0.056	0.056	0.000	0.000	0.000	0.000
160	B	242	LEU	0	0.000	0.031	19.842	-0.049	-0.049	0.000	0.000	0.000	0.000
161	B	243	VAL	0	-0.042	-0.019	17.083	0.081	0.081	0.000	0.000	0.000	0.000
162	B	244	PHE	0	0.047	0.020	15.442	-0.033	-0.033	0.000	0.000	0.000	0.000
163	B	245	GLY	0	0.023	0.016	16.030	0.054	0.054	0.000	0.000	0.000	0.000
164	B	246	VAL	0	-0.034	-0.024	12.089	0.016	0.016	0.000	0.000	0.000	0.000
165	B	247	ASP	-1	-0.933	-0.980	15.076	-0.071	-0.071	0.000	0.000	0.000	0.000
166	B	248	GLY	0	-0.020	-0.014	12.956	-0.031	-0.031	0.000	0.000	0.000	0.000
167	B	249	GLU	-1	-0.809	-0.900	7.169	-0.567	-0.567	0.000	0.000	0.000	0.000
168	B	250	PHE	0	-0.015	-0.004	11.360	0.004	0.004	0.000	0.000	0.000	0.000
169	B	251	ALA	0	0.010	0.003	11.380	0.174	0.174	0.000	0.000	0.000	0.000
170	B	252	VAL	0	-0.017	-0.005	12.918	-0.133	-0.133	0.000	0.000	0.000	0.000
171	B	253	VAL	0	-0.004	-0.001	14.389	0.145	0.145	0.000	0.000	0.000	0.000
172	B	254	ASN	0	0.036	0.018	15.531	-0.041	-0.041	0.000	0.000	0.000	0.000
173	B	255	THR	0	-0.028	-0.023	17.326	-0.069	-0.069	0.000	0.000	0.000	0.000
174	B	256	ASN	0	0.000	0.003	17.633	-0.048	-0.048	0.000	0.000	0.000	0.000
175	B	257	ALA	0	-0.011	-0.013	19.042	-0.019	-0.019	0.000	0.000	0.000	0.000
176	B	258	TRP	0	0.018	0.008	17.097	0.021	0.021	0.000	0.000	0.000	0.000
177	B	259	GLY	0	0.069	0.028	23.236	-0.009	-0.009	0.000	0.000	0.000	0.000
178	B	260	GLY	0	0.010	0.019	21.139	-0.017	-0.017	0.000	0.000	0.000	0.000
179	B	261	GLU	-1	-0.834	-0.917	22.200	0.355	0.355	0.000	0.000	0.000	0.000
180	B	262	ILE	0	-0.008	0.009	24.177	-0.026	-0.026	0.000	0.000	0.000	0.000
181	B	263	LEU	0	0.016	0.002	24.008	-0.021	-0.021	0.000	0.000	0.000	0.000
182	B	264	HIS	0	-0.019	-0.010	23.840	-0.007	-0.007	0.000	0.000	0.000	0.000
183	B	265	THR	0	-0.078	-0.046	25.915	-0.021	-0.021	0.000	0.000	0.000	0.000
184	B	266	LEU	0	-0.030	-0.003	29.094	-0.019	-0.019	0.000	0.000	0.000	0.000
185	B	267	GLY	0	-0.052	-0.024	29.238	-0.019	-0.019	0.000	0.000	0.000	0.000
186	B	268	ALA	0	-0.027	-0.001	26.829	-0.009	-0.009	0.000	0.000	0.000	0.000
187	B	269	LYS	1	0.909	0.968	23.946	-0.269	-0.269	0.000	0.000	0.000	0.000
188	B	270	GLN	0	-0.042	-0.035	20.685	0.002	0.002	0.000	0.000	0.000	0.000
189	B	271	SER	0	0.009	0.000	17.377	0.050	0.050	0.000	0.000	0.000	0.000
190	B	272	LYS	1	0.912	0.953	14.720	-0.503	-0.503	0.000	0.000	0.000	0.000
191	B	273	ALA	0	-0.011	0.005	13.068	0.159	0.159	0.000	0.000	0.000	0.000
192	B	274	GLN	0	0.009	0.018	12.560	0.238	0.238	0.000	0.000	0.000	0.000
193	B	275	GLN	0	0.001	0.006	13.529	0.111	0.111	0.000	0.000	0.000	0.000
194	B	276	PRO	0	-0.064	-0.034	8.271	0.087	0.087	0.000	0.000	0.000	0.000
195	B	277	ALA	0	-0.003	0.010	9.489	0.415	0.415	0.000	0.000	0.000	0.000
196	B	278	GLY	0	-0.050	-0.024	11.443	-0.010	-0.010	0.000	0.000	0.000	0.000
197	B	279	GLU	-1	-0.923	-0.964	13.616	0.654	0.654	0.000	0.000	0.000	0.000
198	B	280	ASN	0	-0.063	-0.021	10.716	-0.254	-0.254	0.000	0.000	0.000	0.000
199	B	281	PHE	0	0.044	0.013	14.127	-0.013	-0.013	0.000	0.000	0.000	0.000
200	B	282	ALA	0	0.025	0.013	13.353	-0.101	-0.101	0.000	0.000	0.000	0.000
201	B	283	ALA	0	-0.004	0.017	9.815	0.250	0.250	0.000	0.000	0.000	0.000
202	B	284	PHE	0	-0.020	-0.016	7.214	-0.362	-0.362	0.000	0.000	0.000	0.000
203	B	285	TYR	0	-0.059	-0.067	7.318	0.791	0.791	0.000	0.000	0.000	0.000
204	B	286	SER	0	0.025	0.002	6.993	-0.274	-0.274	0.000	0.000	0.000	0.000
205	B	287	TYR	0	0.047	0.002	8.641	0.146	0.146	0.000	0.000	0.000	0.000
206	B	288	GLU	-1	-0.939	-0.976	9.397	-0.501	-0.501	0.000	0.000	0.000	0.000
207	B	289	GLU	-1	-0.838	-0.887	5.905	1.716	1.716	0.000	0.000	0.000	0.000
208	B	290	ILE	0	0.040	0.024	10.178	0.143	0.143	0.000	0.000	0.000	0.000
209	B	291	ASP	-1	-0.911	-0.960	13.600	0.189	0.189	0.000	0.000	0.000	0.000
210	B	292	GLU	-1	-1.005	-1.006	10.264	0.946	0.946	0.000	0.000	0.000	0.000
211	B	293	LEU	0	-0.037	-0.025	13.676	0.033	0.033	0.000	0.000	0.000	0.000
212	B	294	SER	0	-0.070	-0.031	16.792	-0.045	-0.045	0.000	0.000	0.000	0.000
213	B	295	ASP	-1	-0.858	-0.931	18.590	0.473	0.473	0.000	0.000	0.000	0.000
214	B	296	ALA	0	0.000	0.005	20.344	-0.006	-0.006	0.000	0.000	0.000	0.000
215	B	297	ASP	-1	-0.848	-0.915	21.984	0.216	0.216	0.000	0.000	0.000	0.000
216	B	298	VAL	0	-0.029	-0.021	24.974	-0.024	-0.024	0.000	0.000	0.000	0.000
217	B	299	ILE	0	-0.059	-0.031	20.009	0.036	0.036	0.000	0.000	0.000	0.000
218	B	300	PHE	0	0.029	0.012	23.113	-0.028	-0.028	0.000	0.000	0.000	0.000
219	B	301	TYR	0	0.002	-0.007	21.966	0.036	0.036	0.000	0.000	0.000	0.000
220	B	302	GLU	-1	-0.821	-0.894	20.935	0.389	0.389	0.000	0.000	0.000	0.000
221	B	303	THR	0	-0.037	-0.018	23.568	-0.015	-0.015	0.000	0.000	0.000	0.000
222	B	304	ASP	-1	-0.834	-0.911	26.466	0.160	0.160	0.000	0.000	0.000	0.000
223	B	305	ALA	0	0.028	-0.001	28.878	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	306	GLN	0	-0.083	-0.052	32.171	-0.008	-0.008	0.000	0.000	0.000	0.000
225	B	307	GLU	-1	-0.982	-0.989	30.587	0.133	0.133	0.000	0.000	0.000	0.000
226	B	308	ASN	0	-0.016	-0.013	29.769	-0.010	-0.010	0.000	0.000	0.000	0.000
227	B	309	PRO	0	-0.002	0.014	24.568	0.017	0.017	0.000	0.000	0.000	0.000
228	B	310	ASP	-1	-0.810	-0.900	21.422	0.206	0.206	0.000	0.000	0.000	0.000
229	B	311	PRO	0	0.051	-0.004	23.011	0.000	0.000	0.000	0.000	0.000	0.000
230	B	312	PHE	0	-0.043	-0.012	17.858	-0.024	-0.024	0.000	0.000	0.000	0.000
231	B	313	THR	0	-0.012	-0.004	18.949	0.019	0.019	0.000	0.000	0.000	0.000
232	B	314	GLU	-1	-0.918	-0.961	20.751	0.089	0.089	0.000	0.000	0.000	0.000
233	B	315	ALA	0	-0.008	-0.002	19.256	-0.013	-0.013	0.000	0.000	0.000	0.000
234	B	316	LEU	0	-0.050	-0.023	15.615	-0.025	-0.025	0.000	0.000	0.000	0.000
235	B	317	LEU	0	-0.028	-0.011	18.540	-0.010	-0.010	0.000	0.000	0.000	0.000
236	B	318	GLU	-1	-0.974	-0.975	21.716	0.019	0.019	0.000	0.000	0.000	0.000
237	B	319	GLN	0	-0.080	-0.028	16.136	-0.092	-0.092	0.000	0.000	0.000	0.000
238	B	320	LYS	1	0.911	0.933	19.547	0.078	0.078	0.000	0.000	0.000	0.000
239	B	321	LEU	0	0.013	-0.017	14.615	-0.005	-0.005	0.000	0.000	0.000	0.000
240	B	322	TRP	0	0.104	0.062	17.605	0.031	0.031	0.000	0.000	0.000	0.000
241	B	323	GLN	0	-0.041	-0.031	19.676	0.014	0.014	0.000	0.000	0.000	0.000
242	B	324	SER	0	-0.057	-0.024	20.522	-0.013	-0.013	0.000	0.000	0.000	0.000
243	B	325	LEU	0	-0.008	0.021	17.629	0.008	0.008	0.000	0.000	0.000	0.000
244	B	326	PRO	0	0.046	0.025	21.373	-0.015	-0.015	0.000	0.000	0.000	0.000
245	B	327	ALA	0	0.062	0.034	23.192	-0.016	-0.016	0.000	0.000	0.000	0.000
246	B	328	VAL	0	-0.079	-0.023	22.333	-0.009	-0.009	0.000	0.000	0.000	0.000
247	B	329	GLU	-1	-0.972	-0.994	25.236	0.073	0.073	0.000	0.000	0.000	0.000
248	B	330	ALA	0	-0.080	-0.032	27.509	-0.012	-0.012	0.000	0.000	0.000	0.000
249	B	331	GLY	0	-0.060	-0.031	28.857	-0.004	-0.004	0.000	0.000	0.000	0.000
250	B	332	GLN	0	-0.033	-0.006	27.677	0.006	0.006	0.000	0.000	0.000	0.000
251	B	333	VAL	0	0.002	-0.005	24.147	0.023	0.023	0.000	0.000	0.000	0.000
252	B	334	HIS	0	-0.021	-0.010	26.434	-0.023	-0.023	0.000	0.000	0.000	0.000
253	B	335	PRO	0	0.027	0.018	26.599	0.023	0.023	0.000	0.000	0.000	0.000
254	B	336	LEU	0	0.000	0.000	25.097	0.001	0.001	0.000	0.000	0.000	0.000
255	B	337	ARG	1	0.913	0.965	26.864	-0.151	-0.151	0.000	0.000	0.000	0.000
256	B	338	TYR	0	0.001	-0.024	28.886	0.004	0.004	0.000	0.000	0.000	0.000
257	B	339	SER	0	0.008	-0.020	22.585	0.007	0.007	0.000	0.000	0.000	0.000
258	B	340	ALA	0	-0.007	-0.014	24.469	0.020	0.020	0.000	0.000	0.000	0.000
259	B	341	ALA	0	-0.006	-0.006	25.484	0.009	0.009	0.000	0.000	0.000	0.000
260	B	342	ARG	1	0.909	0.945	25.849	-0.258	-0.258	0.000	0.000	0.000	0.000
261	B	343	THR	0	0.003	-0.013	29.836	0.001	0.001	0.000	0.000	0.000	0.000
262	B	344	TYR	0	0.035	0.002	32.896	0.012	0.012	0.000	0.000	0.000	0.000
263	B	345	ALA	0	0.044	0.038	35.100	0.000	0.000	0.000	0.000	0.000	0.000
264	B	346	GLN	0	-0.015	-0.001	30.533	0.015	0.015	0.000	0.000	0.000	0.000
265	B	347	ALA	0	0.032	0.002	31.020	0.005	0.005	0.000	0.000	0.000	0.000
266	B	348	ASN	0	-0.042	-0.032	32.025	0.005	0.005	0.000	0.000	0.000	0.000
267	B	349	ILE	0	-0.005	0.017	32.884	-0.004	-0.004	0.000	0.000	0.000	0.000
268	B	350	VAL	0	-0.025	-0.008	28.187	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	351	LEU	0	0.009	0.005	31.224	0.002	0.002	0.000	0.000	0.000	0.000
270	B	352	ASP	-1	-0.900	-0.953	33.236	0.157	0.157	0.000	0.000	0.000	0.000
271	B	353	GLN	0	-0.034	-0.012	30.554	-0.011	-0.011	0.000	0.000	0.000	0.000
272	B	354	ILE	0	0.031	0.015	28.313	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	355	GLU	-1	-0.830	-0.895	31.726	0.140	0.140	0.000	0.000	0.000	0.000
274	B	356	GLU	-1	-0.958	-0.982	35.005	0.123	0.123	0.000	0.000	0.000	0.000
275	B	357	VAL	0	-0.008	-0.001	29.955	-0.007	-0.007	0.000	0.000	0.000	0.000
276	B	358	LEU	0	-0.004	0.005	31.745	-0.006	-0.006	0.000	0.000	0.000	0.000
277	B	359	LYS	1	0.903	0.969	34.375	-0.139	-0.139	0.000	0.000	0.000	0.000
278	B	360	GLY	0	-0.087	-0.024	36.153	-0.010	-0.010	0.000	0.000	0.000	0.000
279	B	361	LEU	0	-0.103	-0.047	32.345	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:58:HIS)