FMO DATABASE

FMODB ID: ZNV9N

Calculation Name: 2F8H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F8H

Chain ID: A

ChEMBL ID:

UniProt ID: Q8P8J5

Base Structure: X-ray

Registration Date: 2023-09-27

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	366
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5376337.793117
FMO2-HF: Nuclear repulsion	5240481.900355
FMO2-HF: Total energy	-135855.892763
FMO2-MP2: Total energy	-136254.946479

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.
-19.874	-13.353	4.163	-4.149	-6.534	-0.033

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 : -0.037 / q_NPA : -0.027

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	THR	0	-0.002	0.000	2.168	-3.068	0.404	2.117	-2.192	-3.397	-0.004
4	A	3	ASP	-1	-0.842	-0.929	4.845	-0.993	-0.869	-0.001	-0.013	-0.109	0.000
5	A	4	LEU	0	0.017	0.033	7.586	0.347	0.347	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.001	0.011	4.596	0.249	0.401	-0.001	-0.015	-0.136	0.000
7	A	6	ALA	0	0.014	-0.011	7.951	0.534	0.534	0.000	0.000	0.000	0.000
8	A	7	SER	0	0.037	0.009	10.300	0.275	0.275	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.034	-0.038	10.566	0.182	0.182	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.047	-0.029	8.366	0.197	0.197	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.904	-0.942	12.871	-0.308	-0.308	0.000	0.000	0.000	0.000
12	A	11	HIS	0	0.017	0.030	15.773	0.146	0.146	0.000	0.000	0.000	0.000
13	A	12	LEU	0	-0.030	-0.008	14.147	0.065	0.065	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.921	-0.972	15.950	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	14	THR	0	-0.009	-0.003	17.852	0.080	0.080	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.012	-0.007	19.330	0.045	0.045	0.000	0.000	0.000	0.000
17	A	16	VAL	0	-0.055	-0.016	18.422	0.028	0.028	0.000	0.000	0.000	0.000
18	A	17	SER	0	-0.060	-0.036	21.544	0.051	0.051	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.022	-0.010	23.705	0.038	0.038	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.809	-0.892	26.207	-0.217	-0.217	0.000	0.000	0.000	0.000
21	A	20	THR	0	-0.045	-0.047	26.504	0.001	0.001	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.798	0.883	28.871	0.158	0.158	0.000	0.000	0.000	0.000
23	A	22	ASN	0	-0.010	-0.006	30.576	0.035	0.035	0.000	0.000	0.000	0.000
24	A	23	PRO	0	0.017	0.001	32.760	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	24	PRO	0	-0.057	-0.038	33.838	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.807	0.869	33.619	0.221	0.221	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.058	-0.019	34.973	0.001	0.001	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.029	-0.001	30.721	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.042	0.011	34.115	0.010	0.010	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.013	0.009	34.056	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-1.000	-0.998	35.022	-0.173	-0.173	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.029	0.016	33.550	0.008	0.008	0.000	0.000	0.000	0.000
33	A	32	GLY	0	-0.030	-0.026	30.179	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	33	ILE	0	0.051	0.023	24.489	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	34	PHE	0	0.058	0.019	26.943	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.827	-0.898	29.362	-0.253	-0.253	0.000	0.000	0.000	0.000
37	A	36	TYR	0	-0.043	-0.043	20.112	0.025	0.025	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.009	-0.001	22.921	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.810	0.883	25.660	0.248	0.248	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.057	-0.014	26.760	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	40	GLN	0	-0.040	-0.013	21.286	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	41	LEU	0	0.034	0.029	21.937	-0.075	-0.075	0.000	0.000	0.000	0.000
43	A	42	PRO	0	0.012	0.020	21.594	0.054	0.054	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.010	-0.013	24.038	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	44	PHE	0	-0.026	-0.015	21.863	0.009	0.009	0.000	0.000	0.000	0.000
46	A	45	GLN	0	-0.041	-0.012	27.553	0.031	0.031	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.001	-0.012	28.261	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.819	-0.867	30.999	-0.264	-0.264	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.010	-0.018	31.844	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.043	-0.013	34.230	0.018	0.018	0.000	0.000	0.000	0.000
51	A	50	ASP	-1	-0.834	-0.921	35.948	-0.217	-0.217	0.000	0.000	0.000	0.000
52	A	51	HIS	0	-0.058	-0.040	35.540	0.019	0.019	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.013	0.021	39.624	0.010	0.010	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.867	-0.936	39.459	-0.170	-0.170	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.068	0.048	36.454	0.000	0.000	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.014	0.004	34.691	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.003	0.000	33.073	0.011	0.011	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.003	-0.011	31.540	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.033	-0.001	27.007	0.017	0.017	0.000	0.000	0.000	0.000
60	A	59	TYR	0	-0.048	-0.031	28.955	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.030	0.012	26.339	0.021	0.021	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.006	-0.003	27.373	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.815	0.914	19.886	0.753	0.753	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.021	0.019	26.286	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	64	THR	0	-0.131	-0.071	28.220	0.039	0.039	0.000	0.000	0.000	0.000
66	A	65	PRO	0	0.016	0.022	25.338	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.865	0.915	27.030	0.528	0.528	0.000	0.000	0.000	0.000
68	A	67	TYR	0	-0.020	-0.014	23.819	0.006	0.006	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.000	0.018	25.900	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	69	PHE	0	0.030	0.012	19.207	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	70	ASN	0	-0.024	-0.034	23.564	0.048	0.048	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.003	-0.003	20.880	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	72	HIS	1	0.867	0.963	23.886	0.480	0.480	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.003	-0.016	23.605	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.786	-0.882	25.609	-0.325	-0.325	0.000	0.000	0.000	0.000
76	A	75	THR	0	0.000	0.005	24.481	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	76	VAL	0	0.017	0.012	27.147	0.030	0.030	0.000	0.000	0.000	0.000
78	A	77	PRO	0	-0.048	-0.036	28.531	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.797	-0.857	27.032	-0.150	-0.150	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.100	-0.089	27.388	0.021	0.021	0.000	0.000	0.000	0.000
81	A	80	PRO	0	-0.009	-0.024	29.083	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	81	HIS	0	-0.043	-0.025	27.953	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	82	TRP	0	0.045	0.075	20.976	0.017	0.017	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.109	-0.081	21.982	0.023	0.023	0.000	0.000	0.000	0.000
85	A	84	ALA	0	-0.051	-0.035	22.052	0.030	0.030	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.843	-0.922	24.085	-0.118	-0.118	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.037	0.013	22.636	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	87	HIS	0	0.004	0.009	22.284	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.049	-0.021	20.319	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	89	MET	0	-0.020	0.017	13.819	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.784	0.887	15.993	0.140	0.140	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.933	0.966	5.320	-0.951	-0.951	0.000	0.000	0.000	0.000
93	A	92	THR	0	-0.062	-0.039	10.486	0.099	0.099	0.000	0.000	0.000	0.000
94	A	93	GLU	-1	-0.963	-0.997	6.551	1.611	1.611	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.812	-0.902	5.211	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.849	0.938	6.823	-0.442	-0.442	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.020	0.016	9.549	0.240	0.240	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.034	-0.022	12.372	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	98	GLY	0	0.039	0.008	16.105	0.042	0.042	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.001	0.001	19.216	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.069	0.025	21.472	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	VAL	0	-0.103	-0.050	15.577	-0.084	-0.084	0.000	0.000	0.000	0.000
103	A	102	CYS	0	-0.121	-0.049	16.242	-0.174	-0.174	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.881	-0.952	17.941	-0.531	-0.531	0.000	0.000	0.000	0.000
105	A	104	ILE	0	0.082	0.035	18.215	0.034	0.034	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.830	0.936	19.562	0.312	0.312	0.000	0.000	0.000	0.000
107	A	106	GLY	0	0.021	0.007	15.621	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.005	-0.008	15.119	-0.164	-0.164	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.014	0.013	16.871	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.005	0.007	15.591	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	110	ALA	0	-0.006	0.002	13.156	-0.070	-0.070	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.006	-0.001	14.375	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	112	VAL	0	0.017	0.010	17.421	0.027	0.027	0.000	0.000	0.000	0.000
114	A	113	ALA	0	-0.004	0.009	12.968	0.042	0.042	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.005	-0.007	14.149	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.048	-0.016	15.024	0.065	0.065	0.000	0.000	0.000	0.000
117	A	116	ASN	0	-0.078	-0.063	17.065	0.169	0.169	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.054	-0.013	13.005	0.044	0.044	0.000	0.000	0.000	0.000
119	A	118	GLY	0	-0.013	-0.008	14.994	-0.051	-0.051	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.943	-0.971	17.843	-0.617	-0.617	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.024	0.026	20.216	0.061	0.061	0.000	0.000	0.000	0.000
122	A	121	ASP	-1	-0.832	-0.921	21.727	-0.530	-0.530	0.000	0.000	0.000	0.000
123	A	122	ALA	0	0.009	0.002	21.287	-0.063	-0.063	0.000	0.000	0.000	0.000
124	A	123	ALA	0	-0.012	-0.002	23.308	0.057	0.057	0.000	0.000	0.000	0.000
125	A	124	PHE	0	-0.019	-0.006	19.751	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.004	-0.002	25.177	0.046	0.046	0.000	0.000	0.000	0.000
127	A	126	PHE	0	0.007	0.006	21.955	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	127	SER	0	0.022	0.007	27.102	0.023	0.023	0.000	0.000	0.000	0.000
129	A	128	SER	0	-0.015	-0.019	28.329	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.731	-0.873	30.541	-0.272	-0.272	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.907	-0.949	28.654	-0.352	-0.352	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.816	-0.889	27.067	-0.334	-0.334	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.064	-0.035	30.930	0.023	0.023	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.017	-0.030	34.795	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.838	-0.878	37.630	-0.193	-0.193	0.000	0.000	0.000	0.000
136	A	135	PRO	0	0.055	0.062	34.779	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.668	0.770	36.118	0.200	0.200	0.000	0.000	0.000	0.000
138	A	137	CYS	0	-0.060	-0.017	32.872	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	138	ILE	0	0.033	0.022	30.058	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.017	-0.004	33.994	0.003	0.003	0.000	0.000	0.000	0.000
141	A	140	ALA	0	-0.006	-0.007	37.702	0.007	0.007	0.000	0.000	0.000	0.000
142	A	141	PHE	0	0.005	-0.006	32.209	0.003	0.003	0.000	0.000	0.000	0.000
143	A	142	LEU	0	0.003	-0.005	34.441	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	ALA	0	-0.057	-0.022	37.157	0.006	0.006	0.000	0.000	0.000	0.000
145	A	144	ARG	1	0.755	0.843	35.597	0.297	0.297	0.000	0.000	0.000	0.000
146	A	145	GLY	0	-0.020	-0.001	38.723	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.007	0.007	34.239	0.003	0.003	0.000	0.000	0.000	0.000
148	A	147	PRO	0	-0.022	0.007	34.384	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	148	TYR	0	0.058	0.027	28.969	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	149	ASP	-1	-0.861	-0.917	28.526	-0.443	-0.443	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.061	-0.050	26.948	0.014	0.014	0.000	0.000	0.000	0.000
152	A	151	VAL	0	-0.017	0.001	26.971	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.035	-0.015	20.808	0.006	0.006	0.000	0.000	0.000	0.000
154	A	153	VAL	0	0.019	0.012	23.233	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	154	ALA	0	-0.028	-0.013	19.397	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.794	-0.919	20.647	-0.454	-0.454	0.000	0.000	0.000	0.000
157	A	156	PRO	0	0.007	0.008	18.277	-0.078	-0.078	0.000	0.000	0.000	0.000
158	A	157	THR	0	-0.058	-0.041	18.174	0.059	0.059	0.000	0.000	0.000	0.000
159	A	158	MET	0	-0.036	-0.014	14.355	-0.062	-0.062	0.000	0.000	0.000	0.000
160	A	159	SER	0	-0.029	-0.025	12.512	-0.201	-0.201	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.916	-0.948	14.663	-0.746	-0.746	0.000	0.000	0.000	0.000
162	A	161	ALA	0	-0.002	0.001	17.759	0.023	0.023	0.000	0.000	0.000	0.000
163	A	162	VAL	0	-0.001	0.009	20.667	0.064	0.064	0.000	0.000	0.000	0.000
164	A	163	LEU	0	0.009	0.004	23.452	0.015	0.015	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.031	-0.029	26.672	0.031	0.031	0.000	0.000	0.000	0.000
166	A	165	HIS	0	-0.008	0.010	27.943	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.734	0.853	30.113	0.251	0.251	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.032	0.031	33.083	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.068	-0.038	33.655	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	SER	0	-0.003	-0.025	36.701	0.005	0.005	0.000	0.000	0.000	0.000
171	A	170	SER	0	0.018	0.001	38.885	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.016	-0.001	40.894	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.038	0.003	44.562	0.005	0.005	0.000	0.000	0.000	0.000
174	A	173	MET	0	-0.010	-0.008	46.721	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.848	0.905	49.380	0.097	0.097	0.000	0.000	0.000	0.000
176	A	175	PHE	0	0.019	0.014	51.419	0.000	0.000	0.000	0.000	0.000	0.000
177	A	176	ALA	0	0.035	-0.006	56.001	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	GLY	0	-0.002	0.016	59.336	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.880	0.914	62.062	0.060	0.060	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.041	-0.023	64.899	0.002	0.002	0.000	0.000	0.000	0.000
181	A	180	GLY	0	0.012	-0.006	67.744	0.001	0.001	0.000	0.000	0.000	0.000
182	A	181	HIS	0	0.017	0.011	69.644	0.002	0.002	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.012	0.011	71.479	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	SER	0	-0.039	-0.033	73.812	0.001	0.001	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.052	0.030	74.982	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	LYS	1	0.824	0.923	68.686	0.047	0.047	0.000	0.000	0.000	0.000
187	A	186	GLN	0	0.050	0.020	69.642	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.741	-0.832	66.544	-0.052	-0.052	0.000	0.000	0.000	0.000
189	A	188	PRO	0	-0.038	-0.039	64.333	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	ALA	0	0.018	0.017	62.228	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	ALA	0	0.005	0.006	62.683	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	191	SER	0	-0.040	-0.020	59.120	0.000	0.000	0.000	0.000	0.000	0.000
193	A	192	ALA	0	0.044	0.024	56.591	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	193	LEU	0	0.045	0.011	52.754	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	194	HIS	0	-0.005	0.007	55.076	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	195	GLN	0	-0.038	-0.041	57.145	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	196	ALA	0	0.034	0.028	51.738	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	197	MET	0	0.006	0.002	51.615	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	198	ARG	1	0.880	0.927	53.464	0.058	0.058	0.000	0.000	0.000	0.000
200	A	199	TRP	0	-0.015	-0.012	46.633	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	GLY	0	0.036	0.007	49.557	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	201	GLY	0	-0.029	-0.014	49.485	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.912	0.963	50.847	0.077	0.077	0.000	0.000	0.000	0.000
204	A	203	ALA	0	0.002	0.006	47.563	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.019	-0.010	44.718	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	205	ASP	-1	-0.883	-0.943	47.107	-0.086	-0.086	0.000	0.000	0.000	0.000
207	A	206	HIS	0	-0.025	-0.012	47.356	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	VAL	0	0.000	0.009	42.401	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.959	-0.974	44.200	-0.099	-0.099	0.000	0.000	0.000	0.000
210	A	209	SER	0	-0.097	-0.061	45.810	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	210	LEU	0	0.011	0.002	43.823	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	211	ALA	0	-0.024	-0.013	41.594	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	212	HIS	0	-0.021	-0.018	40.861	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	213	ALA	0	0.004	0.019	41.384	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	214	ARG	1	0.925	0.936	36.944	0.158	0.158	0.000	0.000	0.000	0.000
216	A	215	PHE	0	0.024	0.018	32.813	0.004	0.004	0.000	0.000	0.000	0.000
217	A	216	GLY	0	0.029	0.015	31.770	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	217	GLY	0	0.015	0.013	30.299	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.024	0.012	29.826	0.016	0.016	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.025	-0.034	33.017	0.009	0.009	0.000	0.000	0.000	0.000
221	A	220	GLY	0	0.061	0.049	36.444	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	221	LEU	0	-0.016	0.010	38.265	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	222	ARG	1	0.845	0.917	31.579	0.232	0.232	0.000	0.000	0.000	0.000
224	A	223	PHE	0	0.045	0.012	37.744	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	224	ASN	0	-0.028	-0.018	38.131	0.002	0.002	0.000	0.000	0.000	0.000
226	A	225	ILE	0	0.016	0.005	40.244	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	226	GLY	0	0.055	0.044	39.896	0.004	0.004	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.816	0.888	40.538	0.089	0.089	0.000	0.000	0.000	0.000
229	A	228	VAL	0	0.001	0.000	43.421	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.813	-0.886	46.862	-0.073	-0.073	0.000	0.000	0.000	0.000
231	A	230	GLY	0	0.034	0.014	49.060	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	231	GLY	0	-0.015	0.000	52.837	0.002	0.002	0.000	0.000	0.000	0.000
233	A	232	ILE	0	-0.009	-0.002	54.942	0.000	0.000	0.000	0.000	0.000	0.000
234	A	233	LYS	1	0.952	0.958	56.423	0.033	0.033	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.044	0.025	57.289	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	ASN	0	-0.006	0.003	58.350	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	236	MET	0	-0.040	-0.017	60.423	0.001	0.001	0.000	0.000	0.000	0.000
238	A	237	ILE	0	0.013	0.005	60.246	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.027	0.023	57.031	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	PRO	0	0.012	0.014	58.980	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	240	ALA	0	0.022	-0.003	56.375	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	241	ALA	0	-0.013	-0.016	52.563	0.003	0.003	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.802	-0.845	46.761	-0.102	-0.102	0.000	0.000	0.000	0.000
244	A	243	LEU	0	-0.030	-0.016	47.027	0.003	0.003	0.000	0.000	0.000	0.000
245	A	244	ARG	1	0.895	0.920	43.069	0.115	0.115	0.000	0.000	0.000	0.000
246	A	245	PHE	0	-0.019	-0.019	42.463	0.003	0.003	0.000	0.000	0.000	0.000
247	A	246	GLY	0	0.083	0.046	39.832	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	247	PHE	0	-0.061	-0.034	39.368	0.006	0.006	0.000	0.000	0.000	0.000
249	A	248	ARG	1	0.955	0.991	31.828	0.252	0.252	0.000	0.000	0.000	0.000
250	A	249	PRO	0	-0.003	0.004	36.993	0.001	0.001	0.000	0.000	0.000	0.000
251	A	250	LEU	0	0.033	0.013	35.460	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	251	PRO	0	0.058	0.016	34.918	0.010	0.010	0.000	0.000	0.000	0.000
253	A	252	SER	0	-0.056	-0.049	37.616	0.006	0.006	0.000	0.000	0.000	0.000
254	A	253	MET	0	-0.085	-0.009	40.688	0.009	0.009	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.832	-0.913	42.749	-0.153	-0.153	0.000	0.000	0.000	0.000
256	A	255	VAL	0	0.029	0.003	41.101	0.006	0.006	0.000	0.000	0.000	0.000
257	A	256	ASP	-1	-0.797	-0.863	44.170	-0.155	-0.155	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.037	0.019	47.625	0.007	0.007	0.000	0.000	0.000	0.000
259	A	258	LEU	0	-0.056	-0.019	43.276	0.007	0.007	0.000	0.000	0.000	0.000
260	A	259	LEU	0	-0.008	0.006	45.620	0.007	0.007	0.000	0.000	0.000	0.000
261	A	260	ALA	0	-0.002	-0.008	47.764	0.006	0.006	0.000	0.000	0.000	0.000
262	A	261	THR	0	-0.054	-0.035	49.794	0.008	0.008	0.000	0.000	0.000	0.000
263	A	262	PHE	0	-0.013	-0.015	44.594	0.006	0.006	0.000	0.000	0.000	0.000
264	A	263	ALA	0	-0.009	0.011	49.957	0.005	0.005	0.000	0.000	0.000	0.000
265	A	264	GLY	0	-0.008	-0.006	52.519	0.005	0.005	0.000	0.000	0.000	0.000
266	A	265	PHE	0	0.000	0.002	49.803	0.005	0.005	0.000	0.000	0.000	0.000
267	A	266	ALA	0	-0.049	-0.010	54.631	0.004	0.004	0.000	0.000	0.000	0.000
268	A	267	ASP	-1	-0.922	-0.944	56.145	-0.067	-0.067	0.000	0.000	0.000	0.000
269	A	268	PRO	0	-0.082	-0.067	59.899	0.003	0.003	0.000	0.000	0.000	0.000
270	A	269	ALA	0	0.027	0.016	58.040	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	270	ALA	0	-0.003	0.000	54.171	0.003	0.003	0.000	0.000	0.000	0.000
272	A	271	ALA	0	-0.039	-0.015	56.202	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	272	HIS	0	-0.068	-0.053	50.308	0.005	0.005	0.000	0.000	0.000	0.000
274	A	273	PHE	0	0.000	-0.016	48.870	0.001	0.001	0.000	0.000	0.000	0.000
275	A	274	GLU	-1	-0.828	-0.898	46.967	-0.124	-0.124	0.000	0.000	0.000	0.000
276	A	275	GLU	-1	-0.758	-0.836	43.231	-0.169	-0.169	0.000	0.000	0.000	0.000
277	A	276	THR	0	-0.099	-0.054	42.076	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	277	PHE	0	0.054	0.037	34.897	0.000	0.000	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.725	0.809	39.414	0.179	0.179	0.000	0.000	0.000	0.000
280	A	279	GLY	0	0.055	0.041	35.871	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	280	PRO	0	-0.027	-0.017	35.916	0.008	0.008	0.000	0.000	0.000	0.000
282	A	281	SER	0	-0.008	-0.034	34.397	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	282	LEU	0	-0.046	0.009	27.948	0.004	0.004	0.000	0.000	0.000	0.000
284	A	283	PRO	0	0.054	0.017	31.723	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	284	SER	0	0.004	0.027	33.979	0.016	0.016	0.000	0.000	0.000	0.000
286	A	285	GLY	0	0.025	0.020	37.571	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	286	ASP	-1	-0.829	-0.902	41.112	-0.203	-0.203	0.000	0.000	0.000	0.000
288	A	287	ILE	0	0.054	0.009	39.245	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	288	ALA	0	-0.022	-0.001	39.952	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	289	ARG	1	0.875	0.918	37.346	0.254	0.254	0.000	0.000	0.000	0.000
291	A	290	ALA	0	-0.025	-0.006	36.734	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.849	-0.929	35.244	-0.284	-0.284	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.847	-0.894	35.050	-0.309	-0.309	0.000	0.000	0.000	0.000
294	A	293	ARG	1	0.807	0.874	33.759	0.308	0.308	0.000	0.000	0.000	0.000
295	A	294	ARG	1	0.905	0.951	30.221	0.297	0.297	0.000	0.000	0.000	0.000
296	A	295	LEU	0	-0.044	-0.024	30.293	-0.026	-0.026	0.000	0.000	0.000	0.000
297	A	296	ALA	0	0.017	0.016	30.800	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	297	ALA	0	0.028	0.001	27.700	-0.027	-0.027	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.759	0.861	26.517	0.379	0.379	0.000	0.000	0.000	0.000
300	A	299	ASP	-1	-0.853	-0.915	26.190	-0.419	-0.419	0.000	0.000	0.000	0.000
301	A	300	VAL	0	-0.016	-0.014	25.008	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	301	ALA	0	0.011	0.005	22.375	-0.049	-0.049	0.000	0.000	0.000	0.000
303	A	302	ASP	-1	-0.847	-0.930	21.681	-0.597	-0.597	0.000	0.000	0.000	0.000
304	A	303	ALA	0	-0.089	-0.039	22.486	-0.033	-0.033	0.000	0.000	0.000	0.000
305	A	304	LEU	0	-0.007	0.004	19.962	-0.020	-0.020	0.000	0.000	0.000	0.000
306	A	305	ASP	-1	-0.901	-0.934	16.686	-1.130	-1.130	0.000	0.000	0.000	0.000
307	A	306	LEU	0	-0.047	-0.014	16.885	-0.114	-0.114	0.000	0.000	0.000	0.000
308	A	307	PRO	0	-0.023	-0.007	15.132	0.096	0.096	0.000	0.000	0.000	0.000
309	A	308	ILE	0	0.016	0.001	18.404	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	309	GLY	0	0.042	0.035	21.443	0.007	0.007	0.000	0.000	0.000	0.000
311	A	310	ASN	0	-0.097	-0.056	21.987	0.074	0.074	0.000	0.000	0.000	0.000
312	A	311	ALA	0	0.009	0.013	24.907	-0.019	-0.019	0.000	0.000	0.000	0.000
313	A	312	VAL	0	0.011	0.007	24.178	0.019	0.019	0.000	0.000	0.000	0.000
314	A	313	ASP	-1	-0.770	-0.892	27.583	-0.243	-0.243	0.000	0.000	0.000	0.000
315	A	314	PHE	0	0.024	0.000	22.906	0.042	0.042	0.000	0.000	0.000	0.000
316	A	315	TRP	0	-0.038	-0.040	29.050	0.007	0.007	0.000	0.000	0.000	0.000
317	A	316	THR	0	0.102	0.038	25.895	-0.024	-0.024	0.000	0.000	0.000	0.000
318	A	317	GLU	-1	-0.749	-0.894	28.771	-0.345	-0.345	0.000	0.000	0.000	0.000
319	A	318	ALA	0	0.021	0.015	27.170	0.012	0.012	0.000	0.000	0.000	0.000
320	A	319	SER	0	-0.057	-0.034	29.280	0.020	0.020	0.000	0.000	0.000	0.000
321	A	320	LEU	0	0.012	0.010	32.613	0.021	0.021	0.000	0.000	0.000	0.000
322	A	321	PHE	0	0.030	0.015	29.803	0.014	0.014	0.000	0.000	0.000	0.000
323	A	322	SER	0	0.013	0.010	32.274	0.018	0.018	0.000	0.000	0.000	0.000
324	A	323	ALA	0	-0.058	-0.026	33.949	0.016	0.016	0.000	0.000	0.000	0.000
325	A	324	GLY	0	-0.017	-0.011	36.611	0.014	0.014	0.000	0.000	0.000	0.000
326	A	325	GLY	0	-0.037	-0.015	36.653	0.009	0.009	0.000	0.000	0.000	0.000
327	A	326	TYR	0	-0.034	-0.026	31.901	0.001	0.001	0.000	0.000	0.000	0.000
328	A	327	THR	0	-0.024	-0.012	29.287	0.021	0.021	0.000	0.000	0.000	0.000
329	A	328	ALA	0	-0.023	-0.007	28.226	-0.017	-0.017	0.000	0.000	0.000	0.000
330	A	329	LEU	0	-0.028	-0.008	22.233	0.018	0.018	0.000	0.000	0.000	0.000
331	A	330	VAL	0	0.016	0.008	22.358	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	331	TYR	0	-0.040	-0.046	14.572	-0.046	-0.046	0.000	0.000	0.000	0.000
333	A	332	GLY	0	0.066	0.027	16.713	-0.022	-0.022	0.000	0.000	0.000	0.000
334	A	333	PRO	0	-0.051	-0.001	12.488	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	334	GLY	0	0.049	-0.003	13.920	0.108	0.108	0.000	0.000	0.000	0.000
336	A	335	ASP	-1	-0.844	-0.926	15.300	-0.503	-0.503	0.000	0.000	0.000	0.000
337	A	336	ILE	0	0.070	0.034	18.618	0.036	0.036	0.000	0.000	0.000	0.000
338	A	337	ALA	0	-0.069	-0.040	20.916	0.045	0.045	0.000	0.000	0.000	0.000
339	A	338	GLN	0	-0.081	-0.052	17.100	-0.020	-0.020	0.000	0.000	0.000	0.000
340	A	339	ALA	0	0.048	0.050	20.599	0.018	0.018	0.000	0.000	0.000	0.000
341	A	340	HIS	0	-0.034	-0.036	22.926	0.054	0.054	0.000	0.000	0.000	0.000
342	A	341	THR	0	-0.085	-0.038	21.892	0.043	0.043	0.000	0.000	0.000	0.000
343	A	342	ALA	0	-0.006	-0.021	23.711	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	343	ASP	-1	-0.779	-0.855	19.517	-0.062	-0.062	0.000	0.000	0.000	0.000
345	A	344	GLU	-1	-0.754	-0.848	19.021	-0.468	-0.468	0.000	0.000	0.000	0.000
346	A	345	PHE	0	0.015	-0.018	14.173	0.015	0.015	0.000	0.000	0.000	0.000
347	A	346	VAL	0	0.051	0.028	12.222	-0.032	-0.032	0.000	0.000	0.000	0.000
348	A	347	THR	0	-0.008	-0.016	8.978	-0.073	-0.073	0.000	0.000	0.000	0.000
349	A	348	LEU	0	0.023	0.002	4.865	-0.191	-0.191	0.000	0.000	0.000	0.000
350	A	349	ALA	0	0.004	0.001	5.300	-0.702	-0.702	0.000	0.000	0.000	0.000
351	A	350	GLN	0	-0.022	-0.004	6.325	-0.176	-0.176	0.000	0.000	0.000	0.000
352	A	351	LEU	0	0.054	0.027	8.855	-0.073	-0.073	0.000	0.000	0.000	0.000
353	A	352	GLN	0	-0.060	-0.036	2.373	-6.542	-3.841	2.049	-1.909	-2.841	-0.029
354	A	353	ARG	1	0.959	0.982	6.613	2.272	2.272	0.000	0.000	0.000	0.000
355	A	354	TYR	0	0.003	0.013	8.362	0.228	0.228	0.000	0.000	0.000	0.000
356	A	355	VAL	0	0.039	0.017	8.743	0.145	0.145	0.000	0.000	0.000	0.000
357	A	356	GLU	-1	-0.837	-0.924	4.448	-9.887	-9.815	-0.001	-0.020	-0.051	0.000
358	A	357	SER	0	-0.019	0.008	9.255	0.432	0.432	0.000	0.000	0.000	0.000
359	A	358	VAL	0	-0.002	-0.003	12.442	0.219	0.219	0.000	0.000	0.000	0.000
360	A	359	ASN	0	0.047	0.022	11.258	0.351	0.351	0.000	0.000	0.000	0.000
361	A	360	ARG	1	0.766	0.872	12.521	1.544	1.544	0.000	0.000	0.000	0.000
362	A	361	ILE	0	-0.041	-0.020	14.119	0.159	0.159	0.000	0.000	0.000	0.000
363	A	362	ILE	0	-0.040	-0.004	16.812	0.107	0.107	0.000	0.000	0.000	0.000
364	A	363	ASN	0	-0.025	-0.028	15.306	0.222	0.222	0.000	0.000	0.000	0.000
365	A	364	GLY	0	-0.009	0.015	15.729	-0.038	-0.038	0.000	0.000	0.000	0.000
366	A	365	SER	0	-0.058	-0.028	16.390	0.128	0.128	0.000	0.000	0.000	0.000

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