FMO DATABASE

FMODB ID: 1N11Z

Calculation Name: 1O59-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O59

Chain ID: A

ChEMBL ID:

UniProt ID: P25335

Base Structure: X-ray

Registration Date: 2023-09-24

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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5044468.381459
FMO2-HF: Nuclear repulsion	4916301.077009
FMO2-HF: Total energy	-128167.30445
FMO2-MP2: Total energy	-128545.730472

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.
-36.076	-27.328	5.225	-5.625	-8.348	-0.025

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 : 0.021 / 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	2	LYS	1	0.885	0.957	3.883	-4.528	-3.221	-0.010	-0.556	-0.742	0.002
4	A	3	PHE	0	0.047	0.012	6.175	-0.413	-0.413	0.000	0.000	0.000	0.000
5	A	4	PHE	0	-0.055	-0.034	9.793	0.029	0.029	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.062	0.027	13.218	-0.068	-0.068	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.059	0.025	16.345	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	7	ALA	0	-0.061	-0.035	19.498	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.862	-0.911	16.566	0.681	0.681	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.846	-0.925	17.613	0.575	0.575	0.000	0.000	0.000	0.000
11	A	10	ALA	0	-0.027	-0.017	19.164	0.014	0.014	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.871	-0.954	16.604	0.603	0.603	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.018	0.022	12.632	0.054	0.054	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.974	0.975	15.977	-0.430	-0.430	0.000	0.000	0.000	0.000
15	A	14	SER	0	-0.041	-0.013	17.974	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.054	-0.026	11.982	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	16	ILE	0	0.041	0.045	12.933	0.013	0.013	0.000	0.000	0.000	0.000
18	A	17	ILE	0	0.035	0.025	16.004	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.024	-0.018	19.635	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.887	0.939	13.817	-0.870	-0.870	0.000	0.000	0.000	0.000
21	A	20	ASN	0	-0.029	-0.036	12.631	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.771	0.902	16.369	-0.474	-0.474	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.031	-0.012	16.647	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	23	VAL	0	0.002	-0.005	18.659	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.783	-0.920	19.002	0.430	0.430	0.000	0.000	0.000	0.000
26	A	25	VAL	0	-0.043	-0.029	18.183	-0.047	-0.047	0.000	0.000	0.000	0.000
27	A	26	ILE	0	0.028	0.016	18.290	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.078	0.058	21.720	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	28	SER	0	0.049	0.016	24.124	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.823	0.911	25.924	-0.303	-0.303	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.105	-0.062	23.799	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	31	GLY	0	-0.024	-0.011	28.076	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	32	GLY	0	-0.029	0.011	25.089	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	33	GLN	0	0.015	-0.016	25.716	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.006	0.009	25.093	0.005	0.005	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.055	-0.008	25.752	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.006	-0.020	26.171	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	37	PHE	0	0.026	-0.001	24.807	0.015	0.015	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.052	-0.040	24.140	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.794	-0.915	26.009	0.044	0.044	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.861	-0.930	26.548	0.107	0.107	0.000	0.000	0.000	0.000
42	A	41	TRP	0	-0.090	-0.015	28.836	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	PHE	0	-0.043	-0.032	29.261	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.022	0.001	28.273	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.056	0.031	28.417	0.001	0.001	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.056	0.006	25.230	0.014	0.014	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.953	-0.978	25.539	0.149	0.149	0.000	0.000	0.000	0.000
48	A	47	ASN	0	-0.041	-0.020	27.189	0.015	0.015	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.048	-0.001	21.004	0.020	0.020	0.000	0.000	0.000	0.000
50	A	49	ILE	0	0.026	0.019	22.308	0.032	0.032	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.008	0.005	24.480	0.006	0.006	0.000	0.000	0.000	0.000
52	A	51	PRO	0	-0.013	-0.010	26.341	0.024	0.024	0.000	0.000	0.000	0.000
53	A	52	THR	0	-0.002	0.010	27.745	0.017	0.017	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.009	0.001	26.692	0.014	0.014	0.000	0.000	0.000	0.000
55	A	54	PRO	0	0.036	0.021	24.850	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	55	ILE	0	-0.053	-0.025	27.969	0.004	0.004	0.000	0.000	0.000	0.000
57	A	56	ARG	1	0.925	0.967	30.890	-0.146	-0.146	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.938	-0.970	32.522	0.109	0.109	0.000	0.000	0.000	0.000
59	A	67	TRP	0	-0.013	-0.022	32.518	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	68	TYR	0	-0.014	-0.015	28.000	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.819	-0.884	29.043	0.191	0.191	0.000	0.000	0.000	0.000
62	A	70	GLY	0	-0.009	-0.037	25.845	0.022	0.022	0.000	0.000	0.000	0.000
63	A	71	TRP	0	-0.060	-0.021	19.753	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	72	GLU	-1	-0.853	-0.955	24.232	0.124	0.124	0.000	0.000	0.000	0.000
65	A	73	THR	0	-0.063	-0.012	24.065	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.839	0.886	25.316	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.937	0.958	26.943	-0.061	-0.061	0.000	0.000	0.000	0.000
68	A	76	HIS	0	-0.038	-0.026	26.820	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	77	ASN	0	-0.015	0.007	22.688	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.944	-0.969	25.137	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	79	MET	0	-0.072	-0.036	23.199	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	80	GLU	-1	-0.964	-0.987	16.382	-0.258	-0.258	0.000	0.000	0.000	0.000
73	A	81	TYR	0	-0.069	-0.085	17.480	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.683	-0.767	19.587	0.034	0.034	0.000	0.000	0.000	0.000
75	A	83	TRP	0	-0.006	-0.020	19.367	0.003	0.003	0.000	0.000	0.000	0.000
76	A	84	VAL	0	0.018	0.017	20.253	0.004	0.004	0.000	0.000	0.000	0.000
77	A	85	ILE	0	-0.018	0.003	20.526	0.012	0.012	0.000	0.000	0.000	0.000
78	A	86	ILE	0	-0.006	-0.016	20.167	0.003	0.003	0.000	0.000	0.000	0.000
79	A	87	LYS	1	0.886	0.965	21.681	-0.115	-0.115	0.000	0.000	0.000	0.000
80	A	88	MET	0	-0.031	-0.016	17.858	0.017	0.017	0.000	0.000	0.000	0.000
81	A	89	GLY	0	0.002	0.020	23.167	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	90	VAL	0	-0.077	-0.049	22.169	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	91	ALA	0	0.001	-0.012	24.733	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	92	ALA	0	0.055	0.020	21.612	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.034	-0.016	18.304	0.011	0.011	0.000	0.000	0.000	0.000
86	A	94	HIS	0	-0.028	0.015	14.721	-0.061	-0.061	0.000	0.000	0.000	0.000
87	A	95	ILE	0	0.034	0.018	11.293	0.043	0.043	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.045	-0.019	9.775	0.205	0.205	0.000	0.000	0.000	0.000
89	A	97	GLY	0	0.020	-0.008	9.610	0.434	0.434	0.000	0.000	0.000	0.000
90	A	98	GLY	0	0.006	0.007	11.136	-0.167	-0.167	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.830	-0.888	13.598	0.594	0.594	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.036	0.028	13.768	-0.062	-0.062	0.000	0.000	0.000	0.000
93	A	101	ASP	-1	-0.841	-0.917	16.162	0.396	0.396	0.000	0.000	0.000	0.000
94	A	102	THR	0	0.017	-0.017	17.836	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	103	ALA	0	-0.001	0.012	20.564	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	104	PHE	0	-0.028	-0.040	23.817	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	105	PHE	0	0.011	0.034	22.861	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	106	ASN	0	-0.055	-0.038	23.202	0.038	0.038	0.000	0.000	0.000	0.000
99	A	107	GLY	0	0.018	-0.002	23.437	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	108	ASN	0	-0.036	-0.010	23.236	0.004	0.004	0.000	0.000	0.000	0.000
101	A	109	HIS	0	0.028	0.011	17.973	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	110	ALA	0	0.034	0.012	16.956	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	111	PRO	0	-0.024	0.008	16.540	0.047	0.047	0.000	0.000	0.000	0.000
104	A	112	PHE	0	0.026	-0.003	10.984	0.022	0.022	0.000	0.000	0.000	0.000
105	A	113	VAL	0	0.004	0.018	11.742	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	114	SER	0	0.005	0.033	10.238	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	115	ILE	0	-0.025	-0.014	10.628	0.100	0.100	0.000	0.000	0.000	0.000
108	A	116	GLU	-1	-0.797	-0.908	11.323	-0.181	-0.181	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.043	-0.034	13.874	0.061	0.061	0.000	0.000	0.000	0.000
110	A	118	LEU	0	0.082	0.044	15.853	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	119	TYR	0	-0.042	-0.024	18.776	0.047	0.047	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.821	-0.926	21.186	0.055	0.055	0.000	0.000	0.000	0.000
113	A	121	GLU	-1	-0.981	-0.984	24.830	0.100	0.100	0.000	0.000	0.000	0.000
114	A	122	GLY	0	-0.011	-0.007	27.895	0.005	0.005	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.851	-0.913	29.806	0.094	0.094	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.997	-1.014	28.857	0.041	0.041	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.009	-0.018	31.385	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	126	ASN	0	-0.046	-0.024	29.699	0.001	0.001	0.000	0.000	0.000	0.000
119	A	127	ILE	0	0.036	0.029	23.432	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	128	VAL	0	0.017	0.012	26.225	0.005	0.005	0.000	0.000	0.000	0.000
121	A	129	GLU	-1	-0.779	-0.877	20.642	-0.062	-0.062	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.920	-0.960	21.921	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	131	ASP	-1	-0.779	-0.862	22.751	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	132	SER	0	0.007	-0.019	21.635	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	133	ARG	1	0.697	0.832	20.461	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	134	TRP	0	-0.078	-0.015	17.291	0.050	0.050	0.000	0.000	0.000	0.000
127	A	135	VAL	0	-0.005	0.007	12.332	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	136	GLU	-1	-0.916	-0.960	8.547	-0.823	-0.823	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.082	-0.047	8.768	0.120	0.120	0.000	0.000	0.000	0.000
130	A	138	VAL	0	-0.043	-0.047	6.763	0.444	0.444	0.000	0.000	0.000	0.000
131	A	139	GLU	-1	-0.794	-0.892	2.486	-18.981	-13.270	1.904	-3.928	-3.686	-0.051
132	A	140	LYS	1	0.939	0.959	6.553	0.643	0.643	0.000	0.000	0.000	0.000
133	A	141	PHE	0	-0.063	-0.030	6.669	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.920	-0.959	8.394	0.312	0.312	0.000	0.000	0.000	0.000
135	A	143	CYS	0	-0.083	-0.026	11.490	0.146	0.146	0.000	0.000	0.000	0.000
136	A	144	GLY	0	0.044	0.013	14.201	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	145	PRO	0	-0.029	0.003	17.305	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	146	SER	0	-0.012	-0.009	20.939	0.015	0.015	0.000	0.000	0.000	0.000
139	A	147	GLN	0	-0.075	-0.033	17.315	0.067	0.067	0.000	0.000	0.000	0.000
140	A	148	ARG	1	0.794	0.874	18.463	-0.481	-0.481	0.000	0.000	0.000	0.000
141	A	149	HIS	0	0.019	0.017	12.854	0.046	0.046	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.012	0.000	13.785	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	151	PHE	0	0.059	0.032	8.626	0.171	0.171	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.053	-0.035	8.162	-0.200	-0.200	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.908	0.937	5.161	-1.404	-1.404	0.000	0.000	0.000	0.000
146	A	154	GLY	0	-0.009	-0.001	2.487	-4.742	-3.439	3.196	-2.298	-2.201	0.022
147	A	155	ASN	0	-0.071	-0.043	3.479	-4.556	-4.200	0.136	1.170	-1.661	0.002
148	A	156	GLY	0	-0.021	-0.002	4.828	-1.875	-1.804	-0.001	-0.013	-0.058	0.000
149	A	157	LEU	0	-0.023	-0.021	8.121	0.004	0.004	0.000	0.000	0.000	0.000
150	A	158	THR	0	-0.021	0.004	10.548	0.091	0.091	0.000	0.000	0.000	0.000
151	A	159	LYS	1	0.936	0.968	10.478	-0.585	-0.585	0.000	0.000	0.000	0.000
152	A	160	GLU	-1	-0.904	-0.946	13.518	0.182	0.182	0.000	0.000	0.000	0.000
153	A	161	ARG	1	0.899	0.954	15.502	-0.116	-0.116	0.000	0.000	0.000	0.000
154	A	162	PHE	0	-0.010	-0.019	13.373	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	163	THR	0	0.044	-0.027	18.585	0.025	0.025	0.000	0.000	0.000	0.000
156	A	164	HIS	0	0.052	0.061	20.187	0.011	0.011	0.000	0.000	0.000	0.000
157	A	165	ILE	0	-0.049	-0.027	15.473	0.026	0.026	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.837	0.923	16.775	0.022	0.022	0.000	0.000	0.000	0.000
159	A	167	LEU	0	-0.054	-0.013	15.146	0.008	0.008	0.000	0.000	0.000	0.000
160	A	168	LYS	1	0.904	0.965	14.534	0.155	0.155	0.000	0.000	0.000	0.000
161	A	169	MET	0	-0.006	0.005	14.969	0.027	0.027	0.000	0.000	0.000	0.000
162	A	170	TYR	0	-0.059	-0.034	12.805	-0.041	-0.041	0.000	0.000	0.000	0.000
163	A	171	PRO	0	0.012	-0.012	17.119	0.021	0.021	0.000	0.000	0.000	0.000
164	A	172	ASP	-1	-0.868	-0.949	20.006	0.029	0.029	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.047	0.025	21.278	0.008	0.008	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.023	0.011	22.395	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	175	ILE	0	-0.038	-0.040	17.563	0.027	0.027	0.000	0.000	0.000	0.000
168	A	176	ALA	0	-0.002	0.024	21.311	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	177	ARG	1	0.754	0.853	21.383	-0.250	-0.250	0.000	0.000	0.000	0.000
170	A	178	PHE	0	0.028	-0.006	14.641	0.026	0.026	0.000	0.000	0.000	0.000
171	A	179	ARG	1	0.823	0.933	17.743	-0.360	-0.360	0.000	0.000	0.000	0.000
172	A	180	LEU	0	0.049	0.021	12.541	0.068	0.068	0.000	0.000	0.000	0.000
173	A	181	TYR	0	-0.011	-0.012	14.685	-0.063	-0.063	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.067	0.011	14.353	0.119	0.119	0.000	0.000	0.000	0.000
175	A	183	ARG	1	0.850	0.935	16.476	-0.456	-0.456	0.000	0.000	0.000	0.000
176	A	184	VAL	0	0.008	-0.001	18.482	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	185	VAL	0	-0.030	-0.011	20.595	0.002	0.002	0.000	0.000	0.000	0.000
178	A	186	PRO	0	-0.022	0.001	23.110	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	187	PRO	0	0.075	0.038	26.877	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.750	-0.864	29.073	0.093	0.093	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.005	-0.006	31.995	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	190	LYS	1	0.862	0.944	28.729	-0.149	-0.149	0.000	0.000	0.000	0.000
183	A	191	THR	0	-0.049	-0.069	32.246	0.003	0.003	0.000	0.000	0.000	0.000
184	A	192	LYS	1	0.816	0.908	34.306	-0.098	-0.098	0.000	0.000	0.000	0.000
185	A	193	ASP	-1	-0.928	-0.952	37.500	0.091	0.091	0.000	0.000	0.000	0.000
186	A	194	HIS	0	0.005	-0.012	37.684	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	195	ILE	0	-0.060	-0.001	38.163	0.008	0.008	0.000	0.000	0.000	0.000
188	A	196	ILE	0	0.008	-0.003	32.670	0.001	0.001	0.000	0.000	0.000	0.000
189	A	197	ASP	-1	-0.754	-0.894	34.560	0.166	0.166	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.007	-0.013	32.710	0.012	0.012	0.000	0.000	0.000	0.000
191	A	199	ALA	0	0.013	0.000	31.340	0.016	0.016	0.000	0.000	0.000	0.000
192	A	200	TYR	0	0.020	0.005	31.144	0.009	0.009	0.000	0.000	0.000	0.000
193	A	201	VAL	0	0.072	0.035	25.356	0.007	0.007	0.000	0.000	0.000	0.000
194	A	202	CYS	0	-0.029	-0.011	26.095	0.022	0.022	0.000	0.000	0.000	0.000
195	A	203	ASN	0	-0.070	-0.050	27.600	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.013	0.015	24.594	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	205	ALA	0	-0.032	0.004	25.337	0.019	0.019	0.000	0.000	0.000	0.000
198	A	206	VAL	0	0.008	-0.002	22.189	0.011	0.011	0.000	0.000	0.000	0.000
199	A	207	ALA	0	0.023	0.012	25.573	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	208	LEU	0	-0.053	-0.028	23.205	0.026	0.026	0.000	0.000	0.000	0.000
201	A	209	LYS	1	0.927	0.953	25.551	-0.320	-0.320	0.000	0.000	0.000	0.000
202	A	210	TYR	0	0.010	0.004	26.664	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	211	SER	0	-0.039	-0.008	31.293	0.011	0.011	0.000	0.000	0.000	0.000
204	A	212	ASP	-1	-0.785	-0.913	33.326	0.213	0.213	0.000	0.000	0.000	0.000
205	A	213	GLN	0	0.005	0.012	27.591	0.004	0.004	0.000	0.000	0.000	0.000
206	A	214	HIS	0	-0.066	-0.021	32.697	0.015	0.015	0.000	0.000	0.000	0.000
207	A	215	PHE	0	0.018	0.019	34.157	0.005	0.005	0.000	0.000	0.000	0.000
208	A	216	GLY	0	0.046	0.019	32.217	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	217	SER	0	-0.058	-0.071	27.947	0.005	0.005	0.000	0.000	0.000	0.000
210	A	218	VAL	0	0.013	-0.008	28.006	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.839	-0.894	25.967	0.312	0.312	0.000	0.000	0.000	0.000
212	A	220	ASN	0	0.041	0.010	28.018	0.005	0.005	0.000	0.000	0.000	0.000
213	A	221	LEU	0	-0.051	-0.018	30.816	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.007	0.000	27.830	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.015	0.028	28.075	0.001	0.001	0.000	0.000	0.000	0.000
216	A	224	PRO	0	0.054	0.021	30.157	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	225	GLY	0	0.018	0.019	33.410	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	ARG	1	0.843	0.892	36.781	-0.109	-0.109	0.000	0.000	0.000	0.000
219	A	227	GLY	0	0.001	0.013	36.578	0.002	0.002	0.000	0.000	0.000	0.000
220	A	228	HIS	0	-0.030	-0.024	37.408	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	229	ASP	-1	-0.805	-0.872	37.989	0.143	0.143	0.000	0.000	0.000	0.000
222	A	230	MET	0	-0.025	-0.021	38.672	0.004	0.004	0.000	0.000	0.000	0.000
223	A	231	SER	0	-0.074	-0.049	35.120	0.010	0.010	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.713	-0.852	33.306	0.175	0.175	0.000	0.000	0.000	0.000
225	A	233	GLY	0	0.001	-0.007	34.133	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	TRP	0	-0.048	-0.023	33.046	0.010	0.010	0.000	0.000	0.000	0.000
227	A	235	GLU	-1	-0.854	-0.948	34.795	0.149	0.149	0.000	0.000	0.000	0.000
228	A	236	THR	0	-0.033	-0.001	36.033	0.010	0.010	0.000	0.000	0.000	0.000
229	A	237	LYS	1	0.928	0.965	34.490	-0.218	-0.218	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.919	0.960	40.277	-0.121	-0.121	0.000	0.000	0.000	0.000
231	A	239	SER	0	-0.050	-0.020	42.786	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.927	0.929	44.362	-0.120	-0.120	0.000	0.000	0.000	0.000
233	A	241	GLN	0	0.020	0.021	41.920	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	242	PRO	0	0.048	0.011	47.215	0.002	0.002	0.000	0.000	0.000	0.000
235	A	243	GLY	0	-0.028	-0.013	47.598	0.001	0.001	0.000	0.000	0.000	0.000
236	A	244	HIS	0	-0.073	-0.034	40.376	0.007	0.007	0.000	0.000	0.000	0.000
237	A	245	THR	0	-0.068	-0.038	41.172	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	246	ASP	-1	-0.718	-0.835	37.736	0.186	0.186	0.000	0.000	0.000	0.000
239	A	247	TRP	0	-0.025	-0.030	31.483	0.000	0.000	0.000	0.000	0.000	0.000
240	A	248	ALA	0	0.028	0.021	32.393	0.014	0.014	0.000	0.000	0.000	0.000
241	A	249	VAL	0	-0.069	-0.032	29.392	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	250	ILE	0	0.015	0.003	29.327	0.022	0.022	0.000	0.000	0.000	0.000
243	A	251	GLN	0	0.032	0.034	23.448	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	252	LEU	0	0.007	-0.002	27.986	0.007	0.007	0.000	0.000	0.000	0.000
245	A	253	GLY	0	-0.035	-0.007	27.164	0.015	0.015	0.000	0.000	0.000	0.000
246	A	254	ARG	1	0.891	0.932	27.223	-0.145	-0.145	0.000	0.000	0.000	0.000
247	A	255	GLU	-1	-0.935	-0.961	29.387	0.150	0.150	0.000	0.000	0.000	0.000
248	A	256	SER	0	-0.046	-0.036	31.295	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	257	SER	0	-0.051	-0.035	34.957	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	258	PHE	0	-0.010	-0.009	37.817	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.006	0.001	37.666	0.007	0.007	0.000	0.000	0.000	0.000
252	A	260	GLU	-1	-0.844	-0.947	40.870	0.086	0.086	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.939	0.967	42.245	-0.108	-0.108	0.000	0.000	0.000	0.000
254	A	262	ILE	0	-0.022	-0.003	39.589	0.007	0.007	0.000	0.000	0.000	0.000
255	A	263	ILE	0	-0.009	0.005	40.509	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	264	VAL	0	0.021	0.011	39.962	0.009	0.009	0.000	0.000	0.000	0.000
257	A	265	ASP	-1	-0.724	-0.849	39.902	0.119	0.119	0.000	0.000	0.000	0.000
258	A	266	THR	0	-0.018	-0.022	40.473	0.008	0.008	0.000	0.000	0.000	0.000
259	A	267	ALA	0	0.004	0.015	41.066	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	268	HIS	0	0.004	-0.001	41.388	0.011	0.011	0.000	0.000	0.000	0.000
261	A	269	PHE	0	0.000	0.011	37.962	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	270	ARG	1	0.906	0.925	44.017	-0.106	-0.106	0.000	0.000	0.000	0.000
263	A	271	GLY	0	-0.015	-0.009	47.110	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	272	ASN	0	-0.050	-0.038	42.678	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	273	PHE	0	-0.002	0.035	43.873	0.006	0.006	0.000	0.000	0.000	0.000
266	A	274	PRO	0	0.056	0.026	42.369	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	275	GLN	0	-0.027	0.013	45.147	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	276	PHE	0	-0.065	-0.056	46.857	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	277	ILE	0	0.004	0.013	42.621	0.006	0.006	0.000	0.000	0.000	0.000
270	A	278	THR	0	-0.002	0.003	41.912	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	279	VAL	0	0.031	0.009	38.400	0.008	0.008	0.000	0.000	0.000	0.000
272	A	280	GLU	-1	-0.858	-0.923	38.024	0.144	0.144	0.000	0.000	0.000	0.000
273	A	281	GLY	0	0.043	0.018	35.983	0.010	0.010	0.000	0.000	0.000	0.000
274	A	282	CYS	0	-0.051	-0.041	32.718	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	283	LEU	0	0.040	0.043	31.294	0.009	0.009	0.000	0.000	0.000	0.000
276	A	284	LYS	1	0.920	0.969	27.508	-0.247	-0.247	0.000	0.000	0.000	0.000
277	A	296	THR	0	-0.008	-0.021	34.232	0.000	0.000	0.000	0.000	0.000	0.000
278	A	297	TRP	0	-0.051	-0.020	32.184	0.002	0.002	0.000	0.000	0.000	0.000
279	A	298	VAL	0	0.033	0.027	37.763	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	299	GLU	-1	-0.889	-0.953	40.263	0.110	0.110	0.000	0.000	0.000	0.000
281	A	300	LEU	0	-0.121	-0.066	38.215	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	301	VAL	0	-0.010	-0.010	42.687	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	302	GLY	0	0.127	0.073	44.351	0.004	0.004	0.000	0.000	0.000	0.000
284	A	303	LYS	1	0.905	0.949	47.110	-0.096	-0.096	0.000	0.000	0.000	0.000
285	A	304	SER	0	-0.006	0.004	47.247	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	305	LYS	1	0.918	0.947	48.193	-0.085	-0.085	0.000	0.000	0.000	0.000
287	A	306	THR	0	-0.029	-0.019	45.146	0.000	0.000	0.000	0.000	0.000	0.000
288	A	307	GLY	0	-0.015	-0.014	48.297	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	308	PRO	0	0.000	0.012	47.406	0.006	0.006	0.000	0.000	0.000	0.000
290	A	309	ASP	-1	-0.828	-0.913	45.464	0.102	0.102	0.000	0.000	0.000	0.000
291	A	310	LYS	1	0.934	0.970	45.997	-0.098	-0.098	0.000	0.000	0.000	0.000
292	A	311	GLU	-1	-0.889	-0.937	42.846	0.118	0.118	0.000	0.000	0.000	0.000
293	A	312	HIS	0	-0.109	-0.049	44.722	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	313	VAL	0	0.042	0.018	44.656	0.006	0.006	0.000	0.000	0.000	0.000
295	A	314	TYR	0	0.009	-0.007	44.020	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	315	GLU	-1	-0.885	-0.952	45.423	0.087	0.087	0.000	0.000	0.000	0.000
297	A	316	ILE	0	-0.091	-0.032	43.019	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	317	ARG	1	0.879	0.937	45.451	-0.085	-0.085	0.000	0.000	0.000	0.000
299	A	318	LYS	1	0.968	1.005	43.150	-0.106	-0.106	0.000	0.000	0.000	0.000
300	A	319	SER	0	-0.001	-0.009	42.362	0.006	0.006	0.000	0.000	0.000	0.000
301	A	320	ILE	0	-0.005	-0.006	38.809	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	321	ARG	1	0.962	1.007	35.326	-0.100	-0.100	0.000	0.000	0.000	0.000
303	A	322	VAL	0	-0.037	-0.002	34.339	0.001	0.001	0.000	0.000	0.000	0.000
304	A	323	SER	0	0.064	-0.008	28.902	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	324	HIS	0	-0.030	0.013	26.198	0.002	0.002	0.000	0.000	0.000	0.000
306	A	325	VAL	0	0.046	0.011	31.355	-0.017	-0.017	0.000	0.000	0.000	0.000
307	A	326	LYS	1	0.888	0.957	33.193	-0.158	-0.158	0.000	0.000	0.000	0.000
308	A	327	LEU	0	0.008	0.022	35.433	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	328	THR	0	0.018	0.003	37.217	0.012	0.012	0.000	0.000	0.000	0.000
310	A	329	ILE	0	-0.027	-0.011	38.752	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	330	ILE	0	-0.020	0.019	41.712	0.001	0.001	0.000	0.000	0.000	0.000
312	A	331	PRO	0	0.024	-0.021	44.816	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	332	ASP	-1	-0.784	-0.869	41.535	0.140	0.140	0.000	0.000	0.000	0.000
314	A	333	GLY	0	0.039	0.016	41.146	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	334	GLY	0	0.006	-0.001	39.247	0.010	0.010	0.000	0.000	0.000	0.000
316	A	335	VAL	0	-0.048	-0.028	37.982	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	336	LYS	1	0.727	0.860	36.717	-0.139	-0.139	0.000	0.000	0.000	0.000
318	A	337	ARG	1	0.777	0.886	34.416	-0.170	-0.170	0.000	0.000	0.000	0.000
319	A	338	ILE	0	-0.005	-0.007	34.587	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	339	ARG	1	0.834	0.946	34.117	-0.156	-0.156	0.000	0.000	0.000	0.000
321	A	340	VAL	0	0.003	-0.010	35.702	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	341	TRP	0	0.027	0.015	36.744	0.004	0.004	0.000	0.000	0.000	0.000
323	A	342	GLY	0	0.044	0.017	38.357	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	343	TYR	0	0.105	0.063	35.674	0.006	0.006	0.000	0.000	0.000	0.000

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