FMO DATABASE

FMODB ID: 89YYY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5049373.212708
FMO2-HF: Nuclear repulsion	4921203.687813
FMO2-HF: Total energy	-128169.524895
FMO2-MP2: Total energy	-128547.994111

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.
-39.701	-39.698	23.108	-8.646	-14.466	-0.066

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 : -0.042 / q_NPA : -0.031

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	0.838	0.932	3.889	-2.998	-1.747	-0.007	-0.523	-0.722	0.002
4	A	3	PHE	0	0.035	0.013	5.598	-0.223	-0.223	0.000	0.000	0.000	0.000
5	A	4	PHE	0	-0.044	-0.029	9.842	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.025	-0.002	13.479	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.008	-0.003	16.739	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	7	ALA	0	-0.032	-0.017	19.876	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.792	-0.870	16.341	0.415	0.415	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.753	-0.851	17.907	0.413	0.413	0.000	0.000	0.000	0.000
11	A	10	ALA	0	-0.001	0.001	19.426	0.013	0.013	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.869	-0.937	17.198	0.317	0.317	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.005	0.011	12.858	0.019	0.019	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.911	0.943	16.223	-0.316	-0.316	0.000	0.000	0.000	0.000
15	A	14	SER	0	-0.085	-0.047	18.746	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.039	-0.020	11.992	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	16	ILE	0	0.035	0.030	13.369	0.020	0.020	0.000	0.000	0.000	0.000
18	A	17	ILE	0	0.025	0.022	16.195	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.027	-0.026	19.680	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.907	0.968	14.887	-0.378	-0.378	0.000	0.000	0.000	0.000
21	A	20	ASN	0	-0.014	-0.030	12.353	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.793	0.918	15.850	-0.293	-0.293	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.005	0.007	16.675	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	23	VAL	0	0.014	-0.003	18.723	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.763	-0.901	19.075	0.456	0.456	0.000	0.000	0.000	0.000
26	A	25	VAL	0	-0.034	-0.019	18.042	-0.047	-0.047	0.000	0.000	0.000	0.000
27	A	26	ILE	0	0.033	0.017	18.139	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.068	0.049	21.538	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	28	SER	0	0.032	-0.001	24.002	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.812	0.883	25.764	-0.274	-0.274	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.090	-0.054	23.641	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	31	GLY	0	-0.009	-0.005	28.072	0.000	0.000	0.000	0.000	0.000	0.000
33	A	32	GLY	0	-0.023	0.012	24.915	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	33	GLN	0	-0.013	-0.025	25.558	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.028	0.011	24.554	0.013	0.013	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.054	-0.021	25.509	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.002	-0.009	25.810	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	37	PHE	0	0.006	-0.006	24.275	0.019	0.019	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.027	-0.023	23.605	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.801	-0.910	25.429	0.096	0.096	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.799	-0.888	26.224	0.161	0.161	0.000	0.000	0.000	0.000
42	A	41	TRP	0	-0.066	-0.022	28.475	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	42	PHE	0	-0.067	-0.036	28.724	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.022	-0.003	27.871	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.023	-0.001	27.696	0.004	0.004	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.024	-0.008	24.063	0.010	0.010	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.915	-0.955	24.852	0.188	0.188	0.000	0.000	0.000	0.000
48	A	47	ASN	0	-0.033	-0.021	26.783	0.007	0.007	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.052	-0.009	20.442	0.013	0.013	0.000	0.000	0.000	0.000
50	A	49	ILE	0	0.034	0.017	21.873	0.023	0.023	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.001	0.012	24.035	0.003	0.003	0.000	0.000	0.000	0.000
52	A	51	PRO	0	-0.045	-0.025	26.177	0.017	0.017	0.000	0.000	0.000	0.000
53	A	52	THR	0	-0.013	0.009	28.020	0.007	0.007	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.013	0.012	26.051	0.015	0.015	0.000	0.000	0.000	0.000
55	A	54	PRO	0	0.013	0.019	24.386	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	55	ILE	0	-0.045	-0.033	27.564	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	56	ARG	1	0.834	0.924	30.597	-0.132	-0.132	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.895	-0.943	31.843	0.110	0.110	0.000	0.000	0.000	0.000
59	A	67	TRP	0	0.025	0.016	31.572	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	68	TYR	0	-0.040	-0.069	27.891	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.804	-0.859	28.772	0.187	0.187	0.000	0.000	0.000	0.000
62	A	70	GLY	0	0.011	-0.019	25.229	0.017	0.017	0.000	0.000	0.000	0.000
63	A	71	TRP	0	-0.041	0.002	19.011	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	72	GLU	-1	-0.854	-0.938	24.051	0.145	0.145	0.000	0.000	0.000	0.000
65	A	73	THR	0	-0.034	-0.017	23.721	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.792	0.851	24.691	-0.100	-0.100	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.949	0.974	26.444	-0.091	-0.091	0.000	0.000	0.000	0.000
68	A	76	HIS	0	-0.055	-0.026	26.151	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	77	ASN	0	-0.024	-0.021	22.126	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.948	-0.970	24.550	0.031	0.031	0.000	0.000	0.000	0.000
71	A	79	MET	0	-0.064	-0.022	22.352	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	80	GLU	-1	-0.840	-0.932	15.971	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	81	TYR	0	-0.059	-0.077	16.989	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.688	-0.752	19.042	0.114	0.114	0.000	0.000	0.000	0.000
75	A	83	TRP	0	-0.007	-0.028	18.837	0.016	0.016	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.003	0.006	19.769	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	85	ILE	0	-0.021	0.004	20.036	0.031	0.031	0.000	0.000	0.000	0.000
78	A	86	ILE	0	-0.001	-0.009	20.272	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	87	LYS	1	0.805	0.903	21.533	-0.181	-0.181	0.000	0.000	0.000	0.000
80	A	88	MET	0	-0.036	-0.021	17.963	0.001	0.001	0.000	0.000	0.000	0.000
81	A	89	GLY	0	0.039	0.039	23.230	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	90	VAL	0	-0.089	-0.063	22.258	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	91	ALA	0	-0.026	-0.019	24.709	0.004	0.004	0.000	0.000	0.000	0.000
84	A	92	ALA	0	0.079	0.040	21.464	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.022	-0.010	18.395	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	94	HIS	0	-0.031	-0.005	14.187	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	95	ILE	0	0.036	0.015	11.398	0.006	0.006	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.058	-0.030	9.806	0.227	0.227	0.000	0.000	0.000	0.000
89	A	97	GLY	0	0.021	-0.007	10.012	0.395	0.395	0.000	0.000	0.000	0.000
90	A	98	GLY	0	0.013	0.003	11.306	-0.106	-0.106	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.824	-0.886	13.680	0.476	0.476	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.041	0.035	13.457	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	101	ASP	-1	-0.842	-0.928	15.781	0.322	0.322	0.000	0.000	0.000	0.000
94	A	102	THR	0	0.044	0.001	17.645	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	103	ALA	0	-0.019	0.000	20.395	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	104	PHE	0	-0.010	-0.029	23.672	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	105	PHE	0	-0.003	0.040	22.690	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	106	ASN	0	-0.044	-0.042	23.101	0.028	0.028	0.000	0.000	0.000	0.000
99	A	107	GLY	0	-0.013	-0.008	23.028	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	108	ASN	0	-0.054	-0.038	23.317	0.000	0.000	0.000	0.000	0.000	0.000
101	A	109	HIS	0	0.010	0.004	17.829	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	110	ALA	0	0.029	0.006	16.709	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	111	PRO	0	-0.032	0.004	16.614	0.032	0.032	0.000	0.000	0.000	0.000
104	A	112	PHE	0	0.023	0.005	11.199	0.026	0.026	0.000	0.000	0.000	0.000
105	A	113	VAL	0	-0.016	0.000	11.533	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	114	SER	0	-0.045	-0.018	9.531	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	115	ILE	0	0.004	-0.005	10.293	0.052	0.052	0.000	0.000	0.000	0.000
108	A	116	GLU	-1	-0.737	-0.851	11.039	0.274	0.274	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.035	-0.029	13.584	0.012	0.012	0.000	0.000	0.000	0.000
110	A	118	LEU	0	0.063	0.042	15.494	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	119	TYR	0	-0.066	-0.071	18.457	0.030	0.030	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.749	-0.894	21.056	0.170	0.170	0.000	0.000	0.000	0.000
113	A	121	GLU	-1	-0.857	-0.894	24.784	0.207	0.207	0.000	0.000	0.000	0.000
114	A	122	GLY	0	-0.051	-0.034	27.824	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.891	-0.903	29.625	0.179	0.179	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.880	-0.939	28.438	0.134	0.134	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.006	-0.011	30.981	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	126	ASN	0	-0.057	-0.031	29.318	0.005	0.005	0.000	0.000	0.000	0.000
119	A	127	ILE	0	0.019	0.020	23.236	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	128	VAL	0	0.036	0.031	25.691	0.004	0.004	0.000	0.000	0.000	0.000
121	A	129	GLU	-1	-0.741	-0.851	19.523	0.143	0.143	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.884	-0.951	21.319	0.107	0.107	0.000	0.000	0.000	0.000
123	A	131	ASP	-1	-0.811	-0.873	22.474	0.164	0.164	0.000	0.000	0.000	0.000
124	A	132	SER	0	0.015	-0.012	21.210	0.011	0.011	0.000	0.000	0.000	0.000
125	A	133	ARG	1	0.683	0.808	20.348	-0.168	-0.168	0.000	0.000	0.000	0.000
126	A	134	TRP	0	-0.078	-0.029	16.888	0.068	0.068	0.000	0.000	0.000	0.000
127	A	135	VAL	0	-0.012	-0.001	11.735	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	136	GLU	-1	-0.828	-0.895	8.873	-0.078	-0.078	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.085	-0.046	8.439	0.260	0.260	0.000	0.000	0.000	0.000
130	A	138	VAL	0	-0.013	-0.020	6.503	0.697	0.697	0.000	0.000	0.000	0.000
131	A	139	GLU	-1	-0.787	-0.883	1.867	-18.911	-21.328	14.392	-6.392	-5.584	-0.083
132	A	140	LYS	1	0.831	0.903	6.047	0.320	0.320	0.000	0.000	0.000	0.000
133	A	141	PHE	0	-0.058	-0.023	6.368	0.000	0.000	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.897	-0.951	8.044	0.293	0.293	0.000	0.000	0.000	0.000
135	A	143	CYS	0	-0.069	-0.030	11.270	0.103	0.103	0.000	0.000	0.000	0.000
136	A	144	GLY	0	0.051	0.030	14.051	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	145	PRO	0	-0.023	0.007	17.236	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	146	SER	0	0.002	-0.007	20.888	0.006	0.006	0.000	0.000	0.000	0.000
139	A	147	GLN	0	-0.078	-0.039	17.442	0.026	0.026	0.000	0.000	0.000	0.000
140	A	148	ARG	1	0.781	0.839	18.224	-0.367	-0.367	0.000	0.000	0.000	0.000
141	A	149	HIS	0	0.018	0.022	12.693	0.015	0.015	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.019	-0.005	13.896	0.017	0.017	0.000	0.000	0.000	0.000
143	A	151	PHE	0	0.034	0.017	8.765	0.090	0.090	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.050	-0.037	8.652	-0.137	-0.137	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.901	0.930	5.696	-2.144	-2.144	0.000	0.000	0.000	0.000
146	A	154	GLY	0	0.036	0.025	2.405	-3.833	-3.314	4.403	-2.371	-2.551	0.019
147	A	155	ASN	0	-0.024	-0.032	2.392	-12.573	-12.121	4.292	0.672	-5.415	-0.004
148	A	156	GLY	0	-0.018	0.005	3.554	-2.000	-1.802	0.028	-0.032	-0.194	0.000
149	A	157	LEU	0	-0.023	-0.014	7.193	0.253	0.253	0.000	0.000	0.000	0.000
150	A	158	THR	0	-0.053	-0.036	9.427	0.204	0.204	0.000	0.000	0.000	0.000
151	A	159	LYS	1	0.791	0.885	9.842	-1.112	-1.112	0.000	0.000	0.000	0.000
152	A	160	GLU	-1	-0.728	-0.832	12.175	0.940	0.940	0.000	0.000	0.000	0.000
153	A	161	ARG	1	0.817	0.918	15.206	-0.218	-0.218	0.000	0.000	0.000	0.000
154	A	162	PHE	0	0.006	-0.010	12.907	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	163	THR	0	0.040	-0.006	18.481	0.003	0.003	0.000	0.000	0.000	0.000
156	A	164	HIS	0	0.008	0.014	20.152	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	165	ILE	0	-0.046	-0.026	15.268	0.057	0.057	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.776	0.881	16.430	-0.240	-0.240	0.000	0.000	0.000	0.000
159	A	167	LEU	0	-0.044	0.004	14.565	0.030	0.030	0.000	0.000	0.000	0.000
160	A	168	LYS	1	0.826	0.918	14.166	-0.158	-0.158	0.000	0.000	0.000	0.000
161	A	169	MET	0	-0.010	-0.001	14.568	0.030	0.030	0.000	0.000	0.000	0.000
162	A	170	TYR	0	-0.070	-0.026	12.718	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	171	PRO	0	0.020	0.004	16.832	0.011	0.011	0.000	0.000	0.000	0.000
164	A	172	ASP	-1	-0.834	-0.932	19.762	0.096	0.096	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.049	0.024	20.711	0.007	0.007	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.026	0.007	22.091	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	175	ILE	0	-0.042	-0.031	17.069	0.020	0.020	0.000	0.000	0.000	0.000
168	A	176	ALA	0	-0.005	0.017	20.905	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	177	ARG	1	0.735	0.826	21.009	-0.237	-0.237	0.000	0.000	0.000	0.000
170	A	178	PHE	0	0.034	0.004	14.704	0.022	0.022	0.000	0.000	0.000	0.000
171	A	179	ARG	1	0.797	0.917	17.321	-0.352	-0.352	0.000	0.000	0.000	0.000
172	A	180	LEU	0	0.029	0.003	12.425	0.069	0.069	0.000	0.000	0.000	0.000
173	A	181	TYR	0	-0.041	-0.008	14.606	-0.066	-0.066	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.064	0.013	14.318	0.156	0.156	0.000	0.000	0.000	0.000
175	A	183	ARG	1	0.800	0.900	16.283	-0.446	-0.446	0.000	0.000	0.000	0.000
176	A	184	VAL	0	0.020	0.010	18.073	0.009	0.009	0.000	0.000	0.000	0.000
177	A	185	VAL	0	-0.021	-0.008	19.856	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	186	PRO	0	0.004	0.017	22.439	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	187	PRO	0	0.078	0.032	26.232	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.746	-0.853	28.372	0.122	0.122	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.024	-0.005	31.035	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	190	LYS	1	0.882	0.933	27.073	-0.195	-0.195	0.000	0.000	0.000	0.000
183	A	191	THR	0	-0.093	-0.065	30.714	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	192	LYS	1	0.838	0.914	32.969	-0.120	-0.120	0.000	0.000	0.000	0.000
185	A	193	ASP	-1	-0.875	-0.894	36.082	0.085	0.085	0.000	0.000	0.000	0.000
186	A	194	HIS	0	0.034	-0.002	36.724	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	195	ILE	0	-0.056	-0.005	37.193	0.006	0.006	0.000	0.000	0.000	0.000
188	A	196	ILE	0	0.000	-0.013	31.976	0.003	0.003	0.000	0.000	0.000	0.000
189	A	197	ASP	-1	-0.738	-0.875	34.748	0.149	0.149	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.028	-0.016	32.084	0.013	0.013	0.000	0.000	0.000	0.000
191	A	199	ALA	0	0.001	-0.008	30.819	0.011	0.011	0.000	0.000	0.000	0.000
192	A	200	TYR	0	0.026	0.013	31.012	0.009	0.009	0.000	0.000	0.000	0.000
193	A	201	VAL	0	0.056	0.025	25.408	0.007	0.007	0.000	0.000	0.000	0.000
194	A	202	CYS	0	-0.023	0.005	26.140	0.021	0.021	0.000	0.000	0.000	0.000
195	A	203	ASN	0	-0.050	-0.040	27.430	0.003	0.003	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.010	0.006	24.273	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	205	ALA	0	-0.038	0.004	24.523	0.012	0.012	0.000	0.000	0.000	0.000
198	A	206	VAL	0	0.013	-0.002	22.279	0.017	0.017	0.000	0.000	0.000	0.000
199	A	207	ALA	0	0.024	0.016	25.491	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	208	LEU	0	-0.062	-0.031	22.780	0.019	0.019	0.000	0.000	0.000	0.000
201	A	209	LYS	1	0.935	0.956	25.352	-0.187	-0.187	0.000	0.000	0.000	0.000
202	A	210	TYR	0	0.012	0.008	27.072	0.001	0.001	0.000	0.000	0.000	0.000
203	A	211	SER	0	-0.037	-0.028	31.489	0.003	0.003	0.000	0.000	0.000	0.000
204	A	212	ASP	-1	-0.737	-0.888	33.616	0.145	0.145	0.000	0.000	0.000	0.000
205	A	213	GLN	0	0.005	0.013	27.821	0.008	0.008	0.000	0.000	0.000	0.000
206	A	214	HIS	0	-0.069	-0.021	33.164	0.005	0.005	0.000	0.000	0.000	0.000
207	A	215	PHE	0	0.040	0.025	34.673	0.003	0.003	0.000	0.000	0.000	0.000
208	A	216	GLY	0	0.060	0.033	32.286	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	217	SER	0	-0.048	-0.050	28.167	0.003	0.003	0.000	0.000	0.000	0.000
210	A	218	VAL	0	-0.005	-0.015	28.564	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.829	-0.888	25.966	0.267	0.267	0.000	0.000	0.000	0.000
212	A	220	ASN	0	0.035	0.010	28.343	0.012	0.012	0.000	0.000	0.000	0.000
213	A	221	LEU	0	-0.064	-0.019	30.992	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	222	LEU	0	0.006	-0.002	27.945	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.016	0.035	28.141	0.005	0.005	0.000	0.000	0.000	0.000
216	A	224	PRO	0	0.046	0.026	30.273	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	225	GLY	0	0.018	0.016	33.502	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	226	ARG	1	0.783	0.848	37.079	-0.101	-0.101	0.000	0.000	0.000	0.000
219	A	227	GLY	0	0.039	0.019	36.593	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	228	HIS	0	-0.025	-0.012	37.221	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	229	ASP	-1	-0.835	-0.914	38.267	0.125	0.125	0.000	0.000	0.000	0.000
222	A	230	MET	0	0.018	0.023	38.376	0.003	0.003	0.000	0.000	0.000	0.000
223	A	231	SER	0	-0.035	-0.030	34.876	0.007	0.007	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.771	-0.868	33.310	0.162	0.162	0.000	0.000	0.000	0.000
225	A	233	GLY	0	-0.008	0.004	34.321	0.001	0.001	0.000	0.000	0.000	0.000
226	A	234	TRP	0	-0.032	-0.028	33.489	0.009	0.009	0.000	0.000	0.000	0.000
227	A	235	GLU	-1	-0.817	-0.915	35.076	0.110	0.110	0.000	0.000	0.000	0.000
228	A	236	THR	0	-0.045	-0.033	36.150	0.008	0.008	0.000	0.000	0.000	0.000
229	A	237	LYS	1	0.814	0.892	34.660	-0.149	-0.149	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.908	0.964	40.445	-0.088	-0.088	0.000	0.000	0.000	0.000
231	A	239	SER	0	-0.050	-0.030	43.418	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.898	0.908	44.888	-0.080	-0.080	0.000	0.000	0.000	0.000
233	A	241	GLN	0	0.045	0.043	42.441	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	242	PRO	0	0.025	-0.001	47.485	0.002	0.002	0.000	0.000	0.000	0.000
235	A	243	GLY	0	-0.011	0.000	47.985	0.000	0.000	0.000	0.000	0.000	0.000
236	A	244	HIS	0	-0.069	-0.032	40.603	0.002	0.002	0.000	0.000	0.000	0.000
237	A	245	THR	0	-0.035	-0.027	41.489	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	246	ASP	-1	-0.748	-0.808	38.206	0.122	0.122	0.000	0.000	0.000	0.000
239	A	247	TRP	0	-0.029	-0.033	31.533	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	248	ALA	0	0.030	0.019	32.480	0.008	0.008	0.000	0.000	0.000	0.000
241	A	249	VAL	0	-0.068	-0.022	28.897	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	250	ILE	0	0.029	0.010	28.569	0.018	0.018	0.000	0.000	0.000	0.000
243	A	251	GLN	0	0.010	0.000	22.846	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	252	LEU	0	0.010	0.003	27.417	0.010	0.010	0.000	0.000	0.000	0.000
245	A	253	GLY	0	-0.022	0.000	26.436	0.012	0.012	0.000	0.000	0.000	0.000
246	A	254	ARG	1	0.855	0.920	26.587	-0.126	-0.126	0.000	0.000	0.000	0.000
247	A	255	GLU	-1	-0.868	-0.925	28.850	0.098	0.098	0.000	0.000	0.000	0.000
248	A	256	SER	0	-0.016	-0.028	30.827	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	257	SER	0	-0.058	-0.039	34.550	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	258	PHE	0	0.028	0.012	37.393	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.002	0.006	36.916	0.007	0.007	0.000	0.000	0.000	0.000
252	A	260	GLU	-1	-0.756	-0.861	40.221	0.075	0.075	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.844	0.899	41.672	-0.088	-0.088	0.000	0.000	0.000	0.000
254	A	262	ILE	0	0.002	0.007	39.097	0.006	0.006	0.000	0.000	0.000	0.000
255	A	263	ILE	0	-0.029	-0.011	40.202	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	264	VAL	0	0.019	0.012	39.917	0.007	0.007	0.000	0.000	0.000	0.000
257	A	265	ASP	-1	-0.734	-0.842	40.130	0.106	0.106	0.000	0.000	0.000	0.000
258	A	266	THR	0	-0.018	-0.030	40.927	0.006	0.006	0.000	0.000	0.000	0.000
259	A	267	ALA	0	-0.003	0.005	41.087	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	268	HIS	0	0.034	0.007	41.547	0.006	0.006	0.000	0.000	0.000	0.000
261	A	269	PHE	0	-0.011	0.007	38.035	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	270	ARG	1	0.856	0.881	44.136	-0.096	-0.096	0.000	0.000	0.000	0.000
263	A	271	GLY	0	-0.015	-0.004	47.157	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	272	ASN	0	-0.092	-0.095	42.694	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	273	PHE	0	0.029	0.043	44.071	0.004	0.004	0.000	0.000	0.000	0.000
266	A	274	PRO	0	0.035	0.029	42.881	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	275	GLN	0	-0.026	0.014	45.699	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	276	PHE	0	-0.021	-0.031	47.372	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	277	ILE	0	0.011	0.019	42.673	0.004	0.004	0.000	0.000	0.000	0.000
270	A	278	THR	0	-0.026	-0.020	41.658	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	279	VAL	0	0.018	0.007	37.945	0.007	0.007	0.000	0.000	0.000	0.000
272	A	280	GLU	-1	-0.775	-0.848	38.027	0.090	0.090	0.000	0.000	0.000	0.000
273	A	281	GLY	0	0.044	0.009	35.372	0.009	0.009	0.000	0.000	0.000	0.000
274	A	282	CYS	0	-0.090	-0.043	32.723	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	283	LEU	0	0.071	0.049	31.108	0.010	0.010	0.000	0.000	0.000	0.000
276	A	284	LYS	1	0.919	0.970	26.903	-0.131	-0.131	0.000	0.000	0.000	0.000
277	A	296	THR	0	-0.011	-0.017	34.109	0.000	0.000	0.000	0.000	0.000	0.000
278	A	297	TRP	0	-0.007	0.001	32.203	0.003	0.003	0.000	0.000	0.000	0.000
279	A	298	VAL	0	0.038	0.025	37.459	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	299	GLU	-1	-0.886	-0.947	39.836	0.076	0.076	0.000	0.000	0.000	0.000
281	A	300	LEU	0	-0.090	-0.047	37.455	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	301	VAL	0	-0.001	-0.003	42.019	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	302	GLY	0	0.118	0.074	44.020	0.003	0.003	0.000	0.000	0.000	0.000
284	A	303	LYS	1	0.895	0.944	46.643	-0.065	-0.065	0.000	0.000	0.000	0.000
285	A	304	SER	0	0.003	0.005	46.859	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	305	LYS	1	0.802	0.882	48.175	-0.069	-0.069	0.000	0.000	0.000	0.000
287	A	306	THR	0	0.014	-0.004	45.225	0.000	0.000	0.000	0.000	0.000	0.000
288	A	307	GLY	0	-0.014	-0.011	48.583	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	308	PRO	0	0.012	0.020	47.766	0.005	0.005	0.000	0.000	0.000	0.000
290	A	309	ASP	-1	-0.742	-0.846	45.793	0.090	0.090	0.000	0.000	0.000	0.000
291	A	310	LYS	1	0.916	0.984	46.456	-0.080	-0.080	0.000	0.000	0.000	0.000
292	A	311	GLU	-1	-0.835	-0.920	42.587	0.109	0.109	0.000	0.000	0.000	0.000
293	A	312	HIS	0	-0.120	-0.058	44.738	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	313	VAL	0	0.030	0.010	44.723	0.004	0.004	0.000	0.000	0.000	0.000
295	A	314	TYR	0	0.027	0.008	43.826	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	315	GLU	-1	-0.798	-0.882	44.859	0.075	0.075	0.000	0.000	0.000	0.000
297	A	316	ILE	0	-0.090	-0.045	42.241	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	317	ARG	1	0.763	0.843	44.978	-0.073	-0.073	0.000	0.000	0.000	0.000
299	A	318	LYS	1	0.924	0.987	42.414	-0.078	-0.078	0.000	0.000	0.000	0.000
300	A	319	SER	0	0.021	0.000	41.790	0.006	0.006	0.000	0.000	0.000	0.000
301	A	320	ILE	0	-0.012	-0.005	38.180	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	321	ARG	1	0.904	0.980	34.626	-0.079	-0.079	0.000	0.000	0.000	0.000
303	A	322	VAL	0	-0.025	-0.004	33.619	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	323	SER	0	0.049	0.001	28.074	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	324	HIS	0	-0.047	-0.019	25.518	0.002	0.002	0.000	0.000	0.000	0.000
306	A	325	VAL	0	0.041	0.010	30.659	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	326	LYS	1	0.827	0.905	32.432	-0.094	-0.094	0.000	0.000	0.000	0.000
308	A	327	LEU	0	0.016	0.033	34.919	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	328	THR	0	0.005	-0.020	36.804	0.008	0.008	0.000	0.000	0.000	0.000
310	A	329	ILE	0	-0.021	-0.006	39.461	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	330	ILE	0	0.016	0.030	41.965	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	331	PRO	0	-0.001	-0.018	45.138	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	332	ASP	-1	-0.765	-0.864	42.182	0.094	0.094	0.000	0.000	0.000	0.000
314	A	333	GLY	0	0.034	0.016	41.689	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	334	GLY	0	0.006	-0.004	39.494	0.007	0.007	0.000	0.000	0.000	0.000
316	A	335	VAL	0	-0.060	-0.036	38.404	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	336	LYS	1	0.747	0.886	37.045	-0.124	-0.124	0.000	0.000	0.000	0.000
318	A	337	ARG	1	0.782	0.882	34.622	-0.153	-0.153	0.000	0.000	0.000	0.000
319	A	338	ILE	0	-0.010	-0.008	34.478	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	339	ARG	1	0.809	0.918	33.940	-0.146	-0.146	0.000	0.000	0.000	0.000
321	A	340	VAL	0	-0.001	-0.020	34.940	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	341	TRP	0	0.036	0.033	36.283	0.005	0.005	0.000	0.000	0.000	0.000
323	A	342	GLY	0	0.033	0.005	37.521	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	343	TYR	0	-0.032	-0.038	33.951	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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