FMO DATABASE

FMODB ID: ZYQJN

Calculation Name: 5FSR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FSR

Chain ID: A

ChEMBL ID:

UniProt ID: P33013

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4687041.918713
FMO2-HF: Nuclear repulsion	4561825.239232
FMO2-HF: Total energy	-125216.679481
FMO2-MP2: Total energy	-125582.48377

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:-14:HIS)

Summations of interaction energy for fragment #1(A:-14: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.
-8.203	1.179	6.691	-4.494	-11.579	-0.01

Interaction energy analysis for fragmet #1(A:-14:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.006

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	-12	SER	0	-0.041	0.001	3.795	-1.266	1.499	0.073	-1.114	-1.724	0.002
4	A	2	GLU	-1	-0.978	-0.997	14.062	-0.785	-0.785	0.000	0.000	0.000	0.000
5	A	3	ASN	0	0.000	-0.011	16.039	0.098	0.098	0.000	0.000	0.000	0.000
6	A	4	ILE	0	-0.017	0.011	14.374	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	5	PRO	0	-0.019	0.009	16.152	0.070	0.070	0.000	0.000	0.000	0.000
8	A	6	PHE	0	-0.008	-0.041	19.075	0.022	0.022	0.000	0.000	0.000	0.000
9	A	7	SER	0	0.027	0.025	19.266	0.014	0.014	0.000	0.000	0.000	0.000
10	A	8	PRO	0	-0.027	-0.005	20.410	0.022	0.022	0.000	0.000	0.000	0.000
11	A	9	GLN	0	0.012	0.000	23.301	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	10	PRO	0	-0.001	-0.002	23.602	0.009	0.009	0.000	0.000	0.000	0.000
13	A	11	PRO	0	-0.027	-0.015	23.543	0.010	0.010	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.900	-0.949	26.703	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	13	ILE	0	-0.056	-0.039	24.648	0.014	0.014	0.000	0.000	0.000	0.000
16	A	14	HIS	0	-0.012	0.015	28.270	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	15	ALA	0	-0.030	-0.037	27.917	0.016	0.016	0.000	0.000	0.000	0.000
18	A	16	GLY	0	-0.050	-0.008	30.061	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	17	SER	0	-0.001	-0.022	26.136	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	18	TRP	0	-0.018	-0.012	22.529	0.026	0.026	0.000	0.000	0.000	0.000
21	A	19	VAL	0	0.046	0.031	17.434	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.034	0.005	15.803	0.055	0.055	0.000	0.000	0.000	0.000
23	A	21	MET	0	-0.011	-0.009	12.128	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	22	ASP	-1	-0.743	-0.844	7.763	-0.994	-0.994	0.000	0.000	0.000	0.000
25	A	23	TYR	0	0.004	0.014	4.903	-0.480	-0.480	0.000	0.000	0.000	0.000
26	A	24	THR	0	0.022	0.020	2.302	0.021	0.796	1.121	-0.510	-1.386	0.000
27	A	25	THR	0	-0.042	-0.064	4.868	-0.094	0.033	-0.001	-0.014	-0.111	0.000
28	A	26	GLY	0	0.012	0.008	6.592	0.001	0.001	0.000	0.000	0.000	0.000
29	A	27	GLN	0	-0.015	-0.002	9.890	0.204	0.204	0.000	0.000	0.000	0.000
30	A	28	ILE	0	0.010	-0.005	11.743	0.101	0.101	0.000	0.000	0.000	0.000
31	A	29	LEU	0	-0.017	-0.006	12.758	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	30	THR	0	-0.014	-0.015	16.594	0.026	0.026	0.000	0.000	0.000	0.000
33	A	31	ALA	0	-0.010	-0.016	19.882	0.012	0.012	0.000	0.000	0.000	0.000
34	A	32	GLY	0	0.055	0.055	22.308	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	33	ASN	0	-0.036	-0.043	25.983	0.009	0.009	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.859	-0.938	21.636	-0.210	-0.210	0.000	0.000	0.000	0.000
37	A	35	HIS	1	0.906	0.948	21.138	0.237	0.237	0.000	0.000	0.000	0.000
38	A	36	GLN	0	0.026	0.051	25.602	0.002	0.002	0.000	0.000	0.000	0.000
39	A	37	GLN	0	0.009	0.004	28.343	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	38	ARG	1	0.880	0.942	28.308	0.028	0.028	0.000	0.000	0.000	0.000
41	A	39	ASN	0	0.071	0.031	29.607	0.015	0.015	0.000	0.000	0.000	0.000
42	A	40	PRO	0	0.040	0.038	26.785	0.000	0.000	0.000	0.000	0.000	0.000
43	A	41	ALA	0	0.023	0.004	28.443	0.016	0.016	0.000	0.000	0.000	0.000
44	A	42	SER	0	-0.020	-0.023	28.868	0.004	0.004	0.000	0.000	0.000	0.000
45	A	43	LEU	0	0.010	0.007	23.503	0.021	0.021	0.000	0.000	0.000	0.000
46	A	44	THR	0	0.022	-0.002	24.379	0.014	0.014	0.000	0.000	0.000	0.000
47	A	45	LYS	1	0.854	0.919	25.565	-0.156	-0.156	0.000	0.000	0.000	0.000
48	A	46	LEU	0	-0.032	0.000	19.723	0.030	0.030	0.000	0.000	0.000	0.000
49	A	47	MET	0	-0.001	0.016	21.232	0.056	0.056	0.000	0.000	0.000	0.000
50	A	48	THR	0	-0.032	-0.028	22.873	0.014	0.014	0.000	0.000	0.000	0.000
51	A	49	GLY	0	0.033	-0.001	22.115	0.009	0.009	0.000	0.000	0.000	0.000
52	A	50	TYR	0	0.000	0.010	14.731	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	51	VAL	0	0.016	-0.001	20.098	0.029	0.029	0.000	0.000	0.000	0.000
54	A	52	VAL	0	-0.006	0.001	22.694	0.006	0.006	0.000	0.000	0.000	0.000
55	A	53	ASP	-1	-0.759	-0.852	16.370	0.826	0.826	0.000	0.000	0.000	0.000
56	A	54	ARG	1	0.832	0.900	14.179	-0.659	-0.659	0.000	0.000	0.000	0.000
57	A	55	ALA	0	-0.058	-0.030	19.574	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	56	ILE	0	-0.041	-0.025	19.966	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	57	ASP	-1	-0.912	-0.935	15.439	0.755	0.755	0.000	0.000	0.000	0.000
60	A	58	SER	0	-0.108	-0.062	18.482	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	59	HIS	0	-0.023	-0.016	19.625	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.882	0.964	22.944	-0.295	-0.295	0.000	0.000	0.000	0.000
63	A	61	ILE	0	-0.012	0.001	24.672	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	62	THR	0	0.035	0.026	24.429	0.051	0.051	0.000	0.000	0.000	0.000
65	A	63	PRO	0	0.018	-0.016	22.459	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	64	ASP	-1	-0.910	-0.970	25.422	0.395	0.395	0.000	0.000	0.000	0.000
67	A	65	ASP	-1	-0.818	-0.885	28.520	0.282	0.282	0.000	0.000	0.000	0.000
68	A	66	ILE	0	-0.074	-0.041	30.546	0.001	0.001	0.000	0.000	0.000	0.000
69	A	67	VAL	0	0.026	0.010	31.486	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	68	THR	0	-0.054	-0.035	34.587	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	69	VAL	0	-0.017	0.015	36.702	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	70	GLY	0	0.071	0.028	38.623	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	71	ARG	1	0.980	0.966	40.896	-0.086	-0.086	0.000	0.000	0.000	0.000
74	A	72	ASP	-1	-0.883	-0.940	38.881	0.107	0.107	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.047	-0.015	36.901	0.000	0.000	0.000	0.000	0.000	0.000
76	A	74	TRP	0	0.018	0.004	38.478	0.006	0.006	0.000	0.000	0.000	0.000
77	A	75	ALA	0	0.036	0.001	40.072	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	76	LYS	1	0.863	0.937	41.798	-0.101	-0.101	0.000	0.000	0.000	0.000
79	A	77	ASP	-1	-0.937	-0.970	45.414	0.092	0.092	0.000	0.000	0.000	0.000
80	A	78	ASN	0	0.070	0.043	42.102	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	79	PRO	0	-0.025	-0.024	43.292	0.003	0.003	0.000	0.000	0.000	0.000
82	A	80	VAL	0	-0.005	0.015	38.669	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	81	PHE	0	0.021	0.013	36.325	0.003	0.003	0.000	0.000	0.000	0.000
84	A	82	VAL	0	0.017	0.021	39.670	0.005	0.005	0.000	0.000	0.000	0.000
85	A	83	GLY	0	-0.026	-0.009	40.833	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	84	SER	0	-0.100	-0.046	35.969	0.008	0.008	0.000	0.000	0.000	0.000
87	A	85	SER	0	-0.034	-0.038	32.216	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	86	LEU	0	-0.058	-0.034	34.461	0.000	0.000	0.000	0.000	0.000	0.000
89	A	87	MET	0	0.052	0.057	31.515	0.007	0.007	0.000	0.000	0.000	0.000
90	A	88	PHE	0	-0.116	-0.060	34.394	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	89	LEU	0	-0.008	0.004	34.199	0.001	0.001	0.000	0.000	0.000	0.000
92	A	90	LYS	1	0.878	0.930	38.354	-0.157	-0.157	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.892	-0.960	41.229	0.115	0.115	0.000	0.000	0.000	0.000
94	A	92	GLY	0	-0.048	-0.018	42.206	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	93	ASP	-1	-0.880	-0.935	38.691	0.169	0.169	0.000	0.000	0.000	0.000
96	A	94	ARG	1	0.904	0.944	37.791	-0.182	-0.182	0.000	0.000	0.000	0.000
97	A	95	VAL	0	-0.003	-0.006	32.279	0.003	0.003	0.000	0.000	0.000	0.000
98	A	96	SER	0	0.025	0.035	29.468	0.005	0.005	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.081	0.048	25.498	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	98	ARG	1	0.911	0.961	22.854	-0.495	-0.495	0.000	0.000	0.000	0.000
101	A	99	ASP	-1	-0.861	-0.946	26.434	0.340	0.340	0.000	0.000	0.000	0.000
102	A	100	LEU	0	-0.003	-0.010	29.182	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	101	SER	0	-0.034	-0.028	23.695	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.970	0.982	24.856	-0.419	-0.419	0.000	0.000	0.000	0.000
105	A	103	GLY	0	0.053	0.026	26.276	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.012	0.002	24.307	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	105	ILE	0	-0.075	-0.026	20.809	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	106	VAL	0	-0.042	-0.019	24.650	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	107	ASP	-1	-0.795	-0.914	26.406	0.225	0.225	0.000	0.000	0.000	0.000
110	A	108	SER	0	-0.128	-0.075	28.112	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	109	GLY	0	0.020	0.035	28.963	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	110	ASN	0	0.041	-0.016	31.200	0.011	0.011	0.000	0.000	0.000	0.000
113	A	111	ASP	-1	-0.711	-0.851	33.373	0.178	0.178	0.000	0.000	0.000	0.000
114	A	112	ALA	0	0.046	0.003	30.565	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	113	CYS	0	-0.114	-0.032	29.738	0.011	0.011	0.000	0.000	0.000	0.000
116	A	114	VAL	0	0.012	0.013	30.982	0.001	0.001	0.000	0.000	0.000	0.000
117	A	115	ALA	0	0.039	0.027	33.604	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	116	LEU	0	-0.030	-0.010	27.020	0.004	0.004	0.000	0.000	0.000	0.000
119	A	117	ALA	0	-0.017	-0.014	30.340	0.002	0.002	0.000	0.000	0.000	0.000
120	A	118	ASP	-1	-0.889	-0.953	31.401	0.132	0.132	0.000	0.000	0.000	0.000
121	A	119	TYR	0	-0.108	-0.066	29.612	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	120	ILE	0	-0.046	-0.026	26.183	0.002	0.002	0.000	0.000	0.000	0.000
123	A	121	ALA	0	-0.031	-0.027	29.839	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	122	GLY	0	-0.014	0.012	31.730	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	123	GLY	0	0.003	-0.004	34.320	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	124	GLN	0	0.031	0.001	34.029	0.000	0.000	0.000	0.000	0.000	0.000
127	A	125	ARG	1	0.953	0.959	33.607	-0.060	-0.060	0.000	0.000	0.000	0.000
128	A	126	GLN	0	0.105	0.063	33.091	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	127	PHE	0	0.015	0.017	26.568	0.002	0.002	0.000	0.000	0.000	0.000
130	A	128	VAL	0	-0.016	-0.013	28.861	0.008	0.008	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.928	-0.950	29.895	0.039	0.039	0.000	0.000	0.000	0.000
132	A	130	MET	0	-0.044	-0.020	25.558	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	131	MET	0	-0.045	-0.022	25.255	0.004	0.004	0.000	0.000	0.000	0.000
134	A	132	ASN	0	0.028	0.020	25.224	0.000	0.000	0.000	0.000	0.000	0.000
135	A	133	ASN	0	0.043	0.018	25.502	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	134	TYR	0	-0.048	-0.036	19.858	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	135	ALA	0	0.051	0.015	20.887	0.000	0.000	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.943	-0.950	22.081	-0.111	-0.111	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.887	0.933	19.167	-0.117	-0.117	0.000	0.000	0.000	0.000
140	A	138	LEU	0	-0.065	-0.020	15.863	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	139	HIS	0	-0.046	-0.016	16.583	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	140	LEU	0	-0.065	-0.019	18.965	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	141	LYS	1	0.945	0.957	21.935	0.214	0.214	0.000	0.000	0.000	0.000
144	A	142	ASP	-1	-0.835	-0.904	24.447	-0.137	-0.137	0.000	0.000	0.000	0.000
145	A	143	THR	0	-0.079	-0.061	24.304	0.026	0.026	0.000	0.000	0.000	0.000
146	A	144	HIS	0	0.005	0.017	26.767	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	145	PHE	0	0.008	-0.006	24.677	0.011	0.011	0.000	0.000	0.000	0.000
148	A	146	GLU	-1	-0.846	-0.938	30.394	0.022	0.022	0.000	0.000	0.000	0.000
149	A	147	THR	0	-0.042	-0.034	32.932	0.006	0.006	0.000	0.000	0.000	0.000
150	A	148	VAL	0	0.057	0.015	30.617	0.002	0.002	0.000	0.000	0.000	0.000
151	A	149	HIS	0	0.041	0.016	29.931	0.021	0.021	0.000	0.000	0.000	0.000
152	A	150	GLY	0	-0.032	-0.003	31.213	0.005	0.005	0.000	0.000	0.000	0.000
153	A	151	LEU	0	-0.058	-0.032	31.962	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	152	ASP	-1	-0.936	-0.961	35.504	0.055	0.055	0.000	0.000	0.000	0.000
155	A	153	ALA	0	0.029	0.022	34.443	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	154	PRO	0	-0.055	-0.035	35.301	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	155	GLY	0	0.030	0.023	36.305	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	156	GLN	0	-0.049	0.009	31.011	0.002	0.002	0.000	0.000	0.000	0.000
159	A	157	HIS	0	-0.089	-0.073	29.341	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	158	SER	0	0.030	0.004	24.650	0.009	0.009	0.000	0.000	0.000	0.000
161	A	159	SER	0	0.027	0.040	23.647	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	160	ALA	0	0.018	-0.009	22.732	0.018	0.018	0.000	0.000	0.000	0.000
163	A	161	TYR	0	0.013	-0.009	17.017	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	162	ASP	-1	-0.737	-0.853	19.079	-0.109	-0.109	0.000	0.000	0.000	0.000
165	A	163	LEU	0	0.024	0.015	19.646	0.037	0.037	0.000	0.000	0.000	0.000
166	A	164	ALA	0	-0.004	0.033	16.275	0.071	0.071	0.000	0.000	0.000	0.000
167	A	165	VAL	0	0.011	0.007	14.912	0.049	0.049	0.000	0.000	0.000	0.000
168	A	166	LEU	0	-0.014	-0.002	15.037	0.069	0.069	0.000	0.000	0.000	0.000
169	A	167	SER	0	-0.031	-0.077	15.442	0.095	0.095	0.000	0.000	0.000	0.000
170	A	168	ARG	1	0.836	0.905	6.844	0.664	0.664	0.000	0.000	0.000	0.000
171	A	169	ALA	0	-0.020	-0.011	11.101	0.221	0.221	0.000	0.000	0.000	0.000
172	A	170	ILE	0	0.005	0.001	12.979	0.150	0.150	0.000	0.000	0.000	0.000
173	A	171	ILE	0	-0.064	-0.027	9.055	0.092	0.092	0.000	0.000	0.000	0.000
174	A	172	HIS	1	0.841	0.930	6.456	-2.071	-2.071	0.000	0.000	0.000	0.000
175	A	173	GLY	0	-0.007	0.008	9.831	0.124	0.124	0.000	0.000	0.000	0.000
176	A	174	GLU	-1	-0.865	-0.953	11.858	1.160	1.160	0.000	0.000	0.000	0.000
177	A	175	PRO	0	-0.027	-0.019	11.481	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	176	GLU	-1	-0.928	-0.978	13.467	1.075	1.075	0.000	0.000	0.000	0.000
179	A	177	PHE	0	-0.012	0.004	16.522	-0.135	-0.135	0.000	0.000	0.000	0.000
180	A	178	TYR	0	-0.045	-0.050	12.909	-0.119	-0.119	0.000	0.000	0.000	0.000
181	A	179	HIS	0	0.067	0.034	15.757	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	180	MET	0	-0.011	0.020	16.888	-0.092	-0.092	0.000	0.000	0.000	0.000
183	A	181	TYR	0	-0.073	-0.038	17.606	-0.108	-0.108	0.000	0.000	0.000	0.000
184	A	182	SER	0	-0.057	-0.051	17.747	-0.054	-0.054	0.000	0.000	0.000	0.000
185	A	183	GLU	-1	-0.925	-0.956	19.774	0.473	0.473	0.000	0.000	0.000	0.000
186	A	184	LYS	1	0.958	0.954	23.109	-0.399	-0.399	0.000	0.000	0.000	0.000
187	A	185	SER	0	-0.043	-0.027	25.884	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	186	LEU	0	0.031	0.037	28.254	0.027	0.027	0.000	0.000	0.000	0.000
189	A	187	THR	0	-0.055	-0.039	30.384	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	188	TRP	0	0.044	0.010	33.023	0.015	0.015	0.000	0.000	0.000	0.000
191	A	189	ASN	0	0.033	0.014	35.396	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	190	GLY	0	-0.018	-0.004	38.862	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	191	ILE	0	-0.010	0.010	36.783	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	192	THR	0	0.012	0.017	33.469	0.014	0.014	0.000	0.000	0.000	0.000
195	A	193	GLN	0	-0.073	-0.023	32.512	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	194	GLN	0	0.001	-0.010	30.033	0.028	0.028	0.000	0.000	0.000	0.000
197	A	195	ASN	0	0.077	0.049	22.927	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	196	ARG	1	0.957	0.965	27.307	-0.171	-0.171	0.000	0.000	0.000	0.000
199	A	197	ASN	0	-0.019	-0.007	20.737	-0.057	-0.057	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.052	0.019	24.743	0.018	0.018	0.000	0.000	0.000	0.000
201	A	199	LEU	0	0.017	-0.008	21.325	0.005	0.005	0.000	0.000	0.000	0.000
202	A	200	LEU	0	-0.013	0.024	19.990	0.009	0.009	0.000	0.000	0.000	0.000
203	A	201	TRP	0	-0.085	-0.022	22.282	0.025	0.025	0.000	0.000	0.000	0.000
204	A	202	ASP	-1	-0.787	-0.897	22.175	0.165	0.165	0.000	0.000	0.000	0.000
205	A	203	LYS	1	0.839	0.915	22.886	-0.200	-0.200	0.000	0.000	0.000	0.000
206	A	204	THR	0	-0.032	-0.014	22.467	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	205	MET	0	-0.095	-0.045	17.482	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	206	ASN	0	0.009	0.023	13.823	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	207	VAL	0	-0.011	-0.008	15.183	0.045	0.045	0.000	0.000	0.000	0.000
210	A	208	ASP	-1	-0.752	-0.839	13.435	0.857	0.857	0.000	0.000	0.000	0.000
211	A	209	GLY	0	-0.022	-0.020	16.743	0.012	0.012	0.000	0.000	0.000	0.000
212	A	210	LEU	0	0.031	0.020	15.200	0.022	0.022	0.000	0.000	0.000	0.000
213	A	211	LYS	1	0.950	0.972	19.242	-0.255	-0.255	0.000	0.000	0.000	0.000
214	A	212	THR	0	-0.022	-0.003	22.890	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	213	GLY	0	0.009	-0.010	25.865	0.007	0.007	0.000	0.000	0.000	0.000
216	A	214	HIS	0	-0.054	-0.037	28.839	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	215	THR	0	0.049	0.051	31.226	0.010	0.010	0.000	0.000	0.000	0.000
218	A	216	SER	0	0.014	-0.004	33.631	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	217	GLY	0	0.017	0.010	37.440	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	218	ALA	0	-0.001	0.003	34.069	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	219	GLY	0	0.019	0.014	33.119	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	220	PHE	0	-0.082	-0.032	30.630	0.012	0.012	0.000	0.000	0.000	0.000
223	A	221	ASN	0	0.001	-0.004	26.403	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	222	LEU	0	-0.029	-0.031	21.307	0.016	0.016	0.000	0.000	0.000	0.000
225	A	223	ILE	0	0.044	0.042	17.905	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	224	ALA	0	0.018	0.019	18.380	0.043	0.043	0.000	0.000	0.000	0.000
227	A	225	SER	0	-0.003	0.007	12.292	0.030	0.030	0.000	0.000	0.000	0.000
228	A	226	ALA	0	0.015	0.012	13.470	0.039	0.039	0.000	0.000	0.000	0.000
229	A	227	VAL	0	0.021	0.018	9.753	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	228	ASP	-1	-0.847	-0.927	10.780	0.066	0.066	0.000	0.000	0.000	0.000
231	A	229	GLY	0	-0.012	0.009	10.780	-0.073	-0.073	0.000	0.000	0.000	0.000
232	A	230	GLN	0	-0.021	-0.019	5.162	0.197	0.197	0.000	0.000	0.000	0.000
233	A	231	ARG	1	0.807	0.882	5.443	-0.150	-0.150	0.000	0.000	0.000	0.000
234	A	232	ARG	1	0.834	0.889	7.346	-0.958	-0.958	0.000	0.000	0.000	0.000
235	A	233	LEU	0	-0.038	-0.003	8.902	-0.216	-0.216	0.000	0.000	0.000	0.000
236	A	234	ILE	0	0.029	0.007	11.031	0.136	0.136	0.000	0.000	0.000	0.000
237	A	235	ALA	0	0.002	0.014	14.141	-0.084	-0.084	0.000	0.000	0.000	0.000
238	A	236	VAL	0	0.005	0.010	17.855	0.046	0.046	0.000	0.000	0.000	0.000
239	A	237	VAL	0	-0.013	-0.013	20.460	-0.033	-0.033	0.000	0.000	0.000	0.000
240	A	238	MET	0	-0.006	-0.011	24.044	0.017	0.017	0.000	0.000	0.000	0.000
241	A	239	GLY	0	0.040	0.017	27.087	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	240	ALA	0	0.000	0.004	28.990	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	241	ASP	-1	-0.846	-0.931	30.951	0.013	0.013	0.000	0.000	0.000	0.000
244	A	242	SER	0	-0.030	-0.021	33.070	0.008	0.008	0.000	0.000	0.000	0.000
245	A	243	ALA	0	-0.005	-0.014	31.171	0.001	0.001	0.000	0.000	0.000	0.000
246	A	244	LYS	1	0.993	0.990	30.153	-0.056	-0.056	0.000	0.000	0.000	0.000
247	A	245	GLY	0	0.081	0.052	30.237	0.002	0.002	0.000	0.000	0.000	0.000
248	A	246	ARG	1	0.923	0.972	26.823	-0.114	-0.114	0.000	0.000	0.000	0.000
249	A	247	GLU	-1	-0.985	-0.989	25.558	0.151	0.151	0.000	0.000	0.000	0.000
250	A	248	GLU	-1	-0.934	-0.977	25.254	0.059	0.059	0.000	0.000	0.000	0.000
251	A	249	GLU	-1	-0.807	-0.908	26.104	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	250	ALA	0	-0.001	0.000	21.571	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	251	ARG	1	0.905	0.938	20.831	-0.146	-0.146	0.000	0.000	0.000	0.000
254	A	252	LYS	1	0.850	0.928	22.226	0.012	0.012	0.000	0.000	0.000	0.000
255	A	253	LEU	0	-0.009	-0.001	19.868	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	254	LEU	0	0.043	0.011	15.575	-0.031	-0.031	0.000	0.000	0.000	0.000
257	A	255	ARG	1	0.907	0.971	17.506	-0.080	-0.080	0.000	0.000	0.000	0.000
258	A	256	TRP	0	0.024	0.019	19.261	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	257	GLY	0	0.036	0.007	16.331	-0.033	-0.033	0.000	0.000	0.000	0.000
260	A	258	GLN	0	-0.026	-0.032	14.488	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	259	GLN	0	-0.054	-0.028	16.088	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	260	ASN	0	-0.006	0.006	18.587	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	261	PHE	0	0.023	0.026	14.219	-0.041	-0.041	0.000	0.000	0.000	0.000
264	A	262	THR	0	-0.033	-0.023	11.225	0.137	0.137	0.000	0.000	0.000	0.000
265	A	263	THR	0	-0.010	-0.012	5.967	0.003	0.003	0.000	0.000	0.000	0.000
266	A	264	VAL	0	-0.016	-0.007	8.237	0.129	0.129	0.000	0.000	0.000	0.000
267	A	265	GLN	0	-0.012	-0.005	4.620	-0.613	-0.469	-0.001	-0.005	-0.139	0.000
268	A	266	ILE	0	-0.047	-0.011	7.488	0.307	0.307	0.000	0.000	0.000	0.000
269	A	267	LEU	0	-0.061	-0.038	7.951	0.300	0.300	0.000	0.000	0.000	0.000
270	A	268	HIS	0	0.053	-0.002	7.577	0.016	0.016	0.000	0.000	0.000	0.000
271	A	269	ARG	1	0.967	1.002	8.909	0.234	0.234	0.000	0.000	0.000	0.000
272	A	270	GLY	0	0.000	0.003	11.828	0.162	0.162	0.000	0.000	0.000	0.000
273	A	271	LYS	1	0.980	0.982	14.987	0.215	0.215	0.000	0.000	0.000	0.000
274	A	272	LYS	1	0.966	1.007	13.013	0.829	0.829	0.000	0.000	0.000	0.000
275	A	290	THR	0	-0.012	-0.033	10.621	0.007	0.007	0.000	0.000	0.000	0.000
276	A	291	GLU	-1	-0.912	-0.963	10.531	-1.291	-1.291	0.000	0.000	0.000	0.000
277	A	292	GLN	0	-0.030	-0.010	6.790	-0.561	-0.561	0.000	0.000	0.000	0.000
278	A	293	GLU	-1	-0.802	-0.873	3.413	-0.560	2.390	0.538	-1.078	-2.410	-0.005
279	A	294	PHE	0	-0.042	-0.028	4.124	-2.237	-2.045	-0.001	-0.054	-0.138	0.000
280	A	295	TRP	0	-0.011	-0.022	2.487	-3.797	-1.390	4.963	-1.719	-5.651	-0.007
281	A	296	MET	0	-0.016	-0.006	5.189	-0.022	0.000	-0.001	0.000	-0.020	0.000
282	A	297	VAL	0	0.007	0.013	8.417	0.137	0.137	0.000	0.000	0.000	0.000
283	A	298	LEU	0	0.018	-0.001	11.070	0.027	0.027	0.000	0.000	0.000	0.000
284	A	299	PRO	0	0.054	0.027	14.224	0.054	0.054	0.000	0.000	0.000	0.000
285	A	300	LYS	1	0.907	0.956	15.296	0.084	0.084	0.000	0.000	0.000	0.000
286	A	301	ALA	0	-0.020	-0.013	17.802	0.007	0.007	0.000	0.000	0.000	0.000
287	A	302	GLU	-1	-0.718	-0.843	18.042	-0.320	-0.320	0.000	0.000	0.000	0.000
288	A	303	ILE	0	-0.036	0.000	14.011	-0.032	-0.032	0.000	0.000	0.000	0.000
289	A	304	PRO	0	-0.043	-0.034	17.524	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	305	HIS	0	-0.055	-0.022	20.347	0.038	0.038	0.000	0.000	0.000	0.000
291	A	306	ILE	0	0.025	0.039	14.608	-0.021	-0.021	0.000	0.000	0.000	0.000
292	A	307	LYS	1	0.865	0.920	18.064	0.390	0.390	0.000	0.000	0.000	0.000
293	A	308	ALA	0	0.012	0.015	15.947	-0.045	-0.045	0.000	0.000	0.000	0.000
294	A	309	LYS	1	0.976	1.021	17.858	0.441	0.441	0.000	0.000	0.000	0.000
295	A	323	ALA	0	0.025	0.011	24.097	0.009	0.009	0.000	0.000	0.000	0.000
296	A	324	HIS	0	-0.021	-0.016	18.118	0.056	0.056	0.000	0.000	0.000	0.000
297	A	325	GLN	0	0.026	0.016	15.292	0.004	0.004	0.000	0.000	0.000	0.000
298	A	326	ARG	1	0.822	0.911	19.514	0.486	0.486	0.000	0.000	0.000	0.000
299	A	327	VAL	0	0.023	0.012	20.123	-0.043	-0.043	0.000	0.000	0.000	0.000
300	A	328	GLY	0	0.018	0.019	20.465	0.058	0.058	0.000	0.000	0.000	0.000
301	A	329	GLU	-1	-0.904	-0.972	17.939	-0.840	-0.840	0.000	0.000	0.000	0.000
302	A	330	ILE	0	-0.093	-0.030	14.225	0.067	0.067	0.000	0.000	0.000	0.000
303	A	331	GLU	-1	-0.872	-0.967	16.777	-0.647	-0.647	0.000	0.000	0.000	0.000
304	A	332	LEU	0	-0.043	-0.012	12.805	0.053	0.053	0.000	0.000	0.000	0.000
305	A	333	TYR	0	-0.020	-0.021	16.667	0.035	0.035	0.000	0.000	0.000	0.000
306	A	334	ASP	-1	-0.799	-0.913	17.880	-0.522	-0.522	0.000	0.000	0.000	0.000
307	A	335	ARG	1	0.810	0.872	19.637	0.340	0.340	0.000	0.000	0.000	0.000
308	A	336	ASP	-1	-0.967	-0.978	23.348	-0.332	-0.332	0.000	0.000	0.000	0.000
309	A	337	LYS	1	0.902	0.951	22.302	0.351	0.351	0.000	0.000	0.000	0.000
310	A	338	GLN	0	-0.019	0.003	19.551	-0.058	-0.058	0.000	0.000	0.000	0.000
311	A	339	VAL	0	0.009	-0.005	14.987	0.023	0.023	0.000	0.000	0.000	0.000
312	A	340	ALA	0	0.004	-0.002	13.183	-0.099	-0.099	0.000	0.000	0.000	0.000
313	A	341	HIS	1	0.907	0.958	14.489	0.983	0.983	0.000	0.000	0.000	0.000
314	A	342	TRP	0	0.047	0.015	10.888	-0.085	-0.085	0.000	0.000	0.000	0.000
315	A	343	PRO	0	0.068	0.052	13.150	0.118	0.118	0.000	0.000	0.000	0.000
316	A	344	LEU	0	-0.039	-0.006	14.825	-0.085	-0.085	0.000	0.000	0.000	0.000
317	A	345	VAL	0	0.030	-0.005	15.307	0.084	0.084	0.000	0.000	0.000	0.000
318	A	346	THR	0	0.013	0.008	17.587	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-14:HIS)