FMO DATABASE

FMODB ID: 6GY5Z

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	OptHSide
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	-5374038.214873
FMO2-HF: Nuclear repulsion	5238182.820229
FMO2-HF: Total energy	-135855.394644
FMO2-MP2: Total energy	-136254.545271

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.
-16.059	-10.573	4.692	-3.59	-6.588	-0.018

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 : -0.035 / q_NPA : -0.024

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	0.019	0.009	2.369	-1.610	1.130	2.153	-1.773	-3.120	0.002
4	A	3	ASP	-1	-0.814	-0.914	4.824	-1.038	-0.911	-0.001	-0.016	-0.110	0.000
5	A	4	LEU	0	-0.005	0.015	7.458	0.332	0.332	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.003	0.006	4.017	0.288	0.488	0.000	-0.026	-0.174	0.000
7	A	6	ALA	0	0.026	-0.006	7.242	0.623	0.623	0.000	0.000	0.000	0.000
8	A	7	SER	0	0.039	0.018	9.356	0.396	0.396	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.044	-0.035	9.982	0.241	0.241	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.049	-0.038	7.809	0.249	0.249	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.899	-0.937	12.158	-0.423	-0.423	0.000	0.000	0.000	0.000
12	A	11	HIS	0	0.025	0.025	14.993	0.183	0.183	0.000	0.000	0.000	0.000
13	A	12	LEU	0	-0.034	-0.019	13.701	0.080	0.080	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.934	-0.965	15.750	-0.168	-0.168	0.000	0.000	0.000	0.000
15	A	14	THR	0	-0.008	0.003	17.524	0.091	0.091	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.015	-0.007	18.806	0.055	0.055	0.000	0.000	0.000	0.000
17	A	16	VAL	0	-0.033	-0.012	18.041	0.037	0.037	0.000	0.000	0.000	0.000
18	A	17	SER	0	-0.061	-0.030	21.171	0.056	0.056	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.038	-0.013	23.422	0.040	0.040	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.822	-0.891	25.994	-0.220	-0.220	0.000	0.000	0.000	0.000
21	A	20	THR	0	-0.036	-0.042	26.395	0.003	0.003	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.804	0.885	28.589	0.168	0.168	0.000	0.000	0.000	0.000
23	A	22	ASN	0	-0.027	-0.017	30.137	0.033	0.033	0.000	0.000	0.000	0.000
24	A	23	PRO	0	0.018	0.004	32.473	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	24	PRO	0	-0.055	-0.039	33.543	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.837	0.890	33.384	0.219	0.219	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.047	-0.007	34.684	0.003	0.003	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.028	-0.015	30.233	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.025	0.014	33.749	0.008	0.008	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.031	0.007	33.382	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-1.025	-1.004	33.949	-0.192	-0.192	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.031	0.012	32.911	0.010	0.010	0.000	0.000	0.000	0.000
33	A	32	GLY	0	-0.030	-0.027	30.046	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	33	ILE	0	0.039	0.012	23.909	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	34	PHE	0	0.064	0.019	26.532	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.853	-0.921	28.797	-0.274	-0.274	0.000	0.000	0.000	0.000
37	A	36	TYR	0	-0.056	-0.047	19.587	0.022	0.022	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.020	-0.003	22.294	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.876	0.941	24.969	0.267	0.267	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.064	-0.022	26.277	0.001	0.001	0.000	0.000	0.000	0.000
41	A	40	GLN	0	-0.022	0.001	21.072	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	41	LEU	0	0.024	0.025	21.781	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	42	PRO	0	0.036	0.026	21.993	0.057	0.057	0.000	0.000	0.000	0.000
44	A	43	GLY	0	-0.002	-0.019	24.284	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	44	PHE	0	-0.013	-0.007	22.002	0.010	0.010	0.000	0.000	0.000	0.000
46	A	45	GLN	0	-0.063	-0.020	27.669	0.027	0.027	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.002	-0.018	28.372	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.836	-0.882	31.190	-0.265	-0.265	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.017	-0.013	31.373	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.050	-0.021	33.806	0.019	0.019	0.000	0.000	0.000	0.000
51	A	50	ASP	-1	-0.846	-0.931	35.601	-0.223	-0.223	0.000	0.000	0.000	0.000
52	A	51	HIS	0	-0.061	-0.049	34.905	0.023	0.023	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.013	0.013	39.021	0.012	0.012	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.878	-0.940	39.186	-0.171	-0.171	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.066	0.042	35.985	0.000	0.000	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.021	0.009	34.333	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.022	0.004	32.527	0.009	0.009	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.001	-0.017	31.132	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.028	0.007	26.719	0.017	0.017	0.000	0.000	0.000	0.000
60	A	59	TYR	0	-0.015	0.004	28.603	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.022	0.008	26.276	0.021	0.021	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.001	0.002	27.334	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.825	0.920	20.002	0.759	0.759	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.023	0.020	26.510	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	64	THR	0	-0.125	-0.064	28.449	0.036	0.036	0.000	0.000	0.000	0.000
66	A	65	PRO	0	0.005	0.024	25.458	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.929	0.958	26.244	0.539	0.539	0.000	0.000	0.000	0.000
68	A	67	TYR	0	-0.012	-0.014	23.376	0.013	0.013	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.003	0.021	25.742	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	69	PHE	0	0.014	0.008	19.151	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	70	ASN	0	-0.033	-0.026	23.529	0.035	0.035	0.000	0.000	0.000	0.000
72	A	71	VAL	0	0.008	-0.009	20.392	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	72	HIS	1	0.856	0.962	23.586	0.463	0.463	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.013	-0.034	23.357	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.790	-0.882	25.449	-0.327	-0.327	0.000	0.000	0.000	0.000
76	A	75	THR	0	-0.002	0.001	24.096	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	76	VAL	0	0.043	0.038	26.503	0.028	0.028	0.000	0.000	0.000	0.000
78	A	77	PRO	0	-0.057	-0.048	28.025	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.796	-0.866	27.040	-0.152	-0.152	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.105	-0.046	27.246	0.019	0.019	0.000	0.000	0.000	0.000
81	A	80	PRO	0	-0.012	-0.045	28.779	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	81	HIS	0	-0.022	-0.036	27.655	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	82	TRP	0	0.044	0.083	20.318	0.018	0.018	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.095	-0.081	21.936	0.021	0.021	0.000	0.000	0.000	0.000
85	A	84	ALA	0	-0.057	-0.043	21.762	0.029	0.029	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.857	-0.929	23.836	-0.138	-0.138	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.017	0.003	22.559	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	87	HIS	0	-0.017	0.000	22.178	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.012	0.004	20.081	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	89	MET	0	-0.040	0.000	13.317	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.843	0.914	15.760	0.140	0.140	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.978	0.979	5.681	-0.772	-0.772	0.000	0.000	0.000	0.000
93	A	92	THR	0	-0.050	-0.017	10.434	0.100	0.100	0.000	0.000	0.000	0.000
94	A	93	GLU	-1	-0.964	-0.997	7.102	1.523	1.523	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.873	-0.945	5.480	0.127	0.127	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.839	0.923	6.803	-0.319	-0.319	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.025	0.021	9.500	0.212	0.212	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.050	-0.037	12.262	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	98	GLY	0	0.032	0.008	15.941	0.038	0.038	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.008	0.006	18.968	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.054	0.021	21.311	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	101	VAL	0	-0.106	-0.043	15.461	-0.080	-0.080	0.000	0.000	0.000	0.000
103	A	102	CYS	0	-0.134	-0.059	16.509	-0.163	-0.163	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.886	-0.933	18.041	-0.510	-0.510	0.000	0.000	0.000	0.000
105	A	104	ILE	0	0.109	0.029	18.290	0.029	0.029	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.833	0.919	19.463	0.342	0.342	0.000	0.000	0.000	0.000
107	A	106	GLY	0	0.021	0.011	15.331	-0.059	-0.059	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.014	-0.012	14.754	-0.173	-0.173	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.022	0.014	16.592	-0.049	-0.049	0.000	0.000	0.000	0.000
110	A	109	ALA	0	-0.011	0.001	14.878	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	110	ALA	0	-0.013	-0.008	12.626	-0.079	-0.079	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.004	0.002	13.791	-0.076	-0.076	0.000	0.000	0.000	0.000
113	A	112	VAL	0	0.013	0.011	16.934	0.034	0.034	0.000	0.000	0.000	0.000
114	A	113	ALA	0	-0.007	0.006	12.807	0.045	0.045	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.006	-0.002	14.267	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.031	-0.003	15.087	0.070	0.070	0.000	0.000	0.000	0.000
117	A	116	ASN	0	-0.102	-0.072	17.139	0.165	0.165	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.041	-0.007	13.270	0.017	0.017	0.000	0.000	0.000	0.000
119	A	118	GLY	0	-0.020	-0.012	15.325	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.971	-0.982	17.905	-0.623	-0.623	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.033	0.032	20.005	0.059	0.059	0.000	0.000	0.000	0.000
122	A	121	ASP	-1	-0.837	-0.926	21.444	-0.515	-0.515	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.014	-0.020	21.529	-0.061	-0.061	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.015	0.014	23.615	0.049	0.049	0.000	0.000	0.000	0.000
125	A	124	PHE	0	-0.017	-0.012	19.628	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.012	0.003	25.063	0.046	0.046	0.000	0.000	0.000	0.000
127	A	126	PHE	0	0.013	0.011	21.367	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	127	SER	0	0.034	0.011	26.636	0.023	0.023	0.000	0.000	0.000	0.000
129	A	128	SER	0	0.000	-0.013	27.970	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.711	-0.859	30.157	-0.269	-0.269	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.904	-0.950	28.280	-0.339	-0.339	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.835	-0.916	26.951	-0.326	-0.326	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.082	-0.035	30.926	0.022	0.022	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.039	-0.035	34.718	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.850	-0.904	37.589	-0.189	-0.189	0.000	0.000	0.000	0.000
136	A	135	PRO	0	0.054	0.063	35.118	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.688	0.795	36.068	0.199	0.199	0.000	0.000	0.000	0.000
138	A	137	CYS	0	-0.094	-0.034	32.605	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	138	ILE	0	0.023	0.024	29.979	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.009	0.000	34.010	0.003	0.003	0.000	0.000	0.000	0.000
141	A	140	ALA	0	0.006	0.005	37.193	0.006	0.006	0.000	0.000	0.000	0.000
142	A	141	PHE	0	0.002	-0.010	32.091	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	LEU	0	0.004	-0.006	34.326	0.001	0.001	0.000	0.000	0.000	0.000
144	A	143	ALA	0	-0.054	-0.014	37.071	0.007	0.007	0.000	0.000	0.000	0.000
145	A	144	ARG	1	0.764	0.854	35.132	0.298	0.298	0.000	0.000	0.000	0.000
146	A	145	GLY	0	-0.024	0.003	38.685	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.027	-0.004	34.322	0.004	0.004	0.000	0.000	0.000	0.000
148	A	147	PRO	0	-0.005	0.006	34.836	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	148	TYR	0	0.039	-0.011	28.717	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	149	ASP	-1	-0.917	-0.947	28.862	-0.395	-0.395	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.065	-0.049	26.770	0.009	0.009	0.000	0.000	0.000	0.000
152	A	151	VAL	0	-0.012	0.004	26.924	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.042	-0.015	20.660	0.009	0.009	0.000	0.000	0.000	0.000
154	A	153	VAL	0	0.013	0.000	23.696	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	154	ALA	0	-0.022	-0.008	19.818	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.787	-0.912	20.687	-0.432	-0.432	0.000	0.000	0.000	0.000
157	A	156	PRO	0	-0.016	0.013	18.458	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	157	THR	0	-0.046	-0.050	18.263	0.058	0.058	0.000	0.000	0.000	0.000
159	A	158	MET	0	-0.039	-0.021	13.927	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	159	SER	0	-0.044	-0.036	12.916	-0.147	-0.147	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.915	-0.941	15.094	-0.626	-0.626	0.000	0.000	0.000	0.000
162	A	161	ALA	0	-0.022	-0.003	18.173	0.018	0.018	0.000	0.000	0.000	0.000
163	A	162	VAL	0	0.018	0.011	21.154	0.058	0.058	0.000	0.000	0.000	0.000
164	A	163	LEU	0	-0.008	-0.009	24.102	0.006	0.006	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.034	-0.034	27.466	0.025	0.025	0.000	0.000	0.000	0.000
166	A	165	HIS	0	0.014	0.019	28.228	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.739	0.858	30.639	0.213	0.213	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.036	0.035	33.267	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.086	-0.048	33.716	0.004	0.004	0.000	0.000	0.000	0.000
170	A	169	SER	0	-0.002	-0.016	36.874	0.004	0.004	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.013	0.008	39.185	0.003	0.003	0.000	0.000	0.000	0.000
172	A	171	VAL	0	0.027	-0.003	41.138	0.001	0.001	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.047	-0.008	44.776	0.004	0.004	0.000	0.000	0.000	0.000
174	A	173	MET	0	-0.010	-0.004	46.840	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.858	0.911	48.809	0.092	0.092	0.000	0.000	0.000	0.000
176	A	175	PHE	0	0.020	0.015	51.079	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	ALA	0	0.036	-0.003	55.545	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	GLY	0	-0.014	0.007	58.851	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.876	0.914	61.508	0.051	0.051	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.031	-0.019	64.725	0.002	0.002	0.000	0.000	0.000	0.000
181	A	180	GLY	0	0.018	-0.011	67.646	0.001	0.001	0.000	0.000	0.000	0.000
182	A	181	HIS	0	0.042	0.020	70.010	0.002	0.002	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.016	0.015	71.286	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	SER	0	-0.046	-0.039	73.739	0.001	0.001	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.041	0.024	74.655	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	LYS	1	0.821	0.911	68.840	0.040	0.040	0.000	0.000	0.000	0.000
187	A	186	GLN	0	0.068	0.033	69.052	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.712	-0.811	66.591	-0.045	-0.045	0.000	0.000	0.000	0.000
189	A	188	PRO	0	-0.066	-0.047	64.476	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	ALA	0	0.010	0.006	62.254	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	ALA	0	-0.003	0.007	62.456	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	191	SER	0	-0.046	-0.023	58.909	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	192	ALA	0	0.056	0.032	56.308	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	LEU	0	0.032	0.008	52.669	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	194	HIS	0	0.003	0.005	54.930	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	195	GLN	0	-0.054	-0.047	56.816	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	196	ALA	0	0.019	0.022	51.578	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	197	MET	0	0.005	0.005	51.697	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	198	ARG	1	0.893	0.938	53.175	0.049	0.049	0.000	0.000	0.000	0.000
200	A	199	TRP	0	-0.010	-0.012	46.870	0.000	0.000	0.000	0.000	0.000	0.000
201	A	200	GLY	0	0.047	0.010	49.493	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	201	GLY	0	-0.025	-0.009	49.442	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.904	0.962	51.285	0.067	0.067	0.000	0.000	0.000	0.000
204	A	203	ALA	0	0.005	0.006	47.761	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.022	-0.020	44.583	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	205	ASP	-1	-0.880	-0.930	47.062	-0.070	-0.070	0.000	0.000	0.000	0.000
207	A	206	HIS	0	-0.027	-0.016	47.874	0.002	0.002	0.000	0.000	0.000	0.000
208	A	207	VAL	0	-0.009	0.002	42.620	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.954	-0.968	44.563	-0.079	-0.079	0.000	0.000	0.000	0.000
210	A	209	SER	0	-0.092	-0.055	45.972	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.013	-0.014	44.248	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	211	ALA	0	-0.018	-0.013	42.009	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	212	HIS	0	-0.033	-0.022	41.369	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	213	ALA	0	-0.004	0.023	41.762	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	214	ARG	1	0.946	0.946	37.681	0.127	0.127	0.000	0.000	0.000	0.000
216	A	215	PHE	0	0.039	0.018	33.166	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	GLY	0	0.046	0.037	32.238	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	217	GLY	0	-0.003	0.002	31.162	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.043	-0.008	30.277	0.013	0.013	0.000	0.000	0.000	0.000
220	A	219	THR	0	0.006	-0.016	33.785	0.008	0.008	0.000	0.000	0.000	0.000
221	A	220	GLY	0	0.006	0.016	36.994	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	221	LEU	0	-0.003	0.020	38.583	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	222	ARG	1	0.855	0.921	31.427	0.197	0.197	0.000	0.000	0.000	0.000
224	A	223	PHE	0	0.053	0.015	37.716	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	224	ASN	0	-0.032	-0.024	38.031	0.001	0.001	0.000	0.000	0.000	0.000
226	A	225	ILE	0	0.032	0.020	40.158	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	226	GLY	0	0.042	0.026	39.758	0.004	0.004	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.851	0.915	40.449	0.083	0.083	0.000	0.000	0.000	0.000
229	A	228	VAL	0	0.010	0.003	43.052	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.897	-0.922	46.575	-0.065	-0.065	0.000	0.000	0.000	0.000
231	A	230	GLY	0	0.074	0.023	48.567	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	231	GLY	0	-0.025	-0.002	52.318	0.003	0.003	0.000	0.000	0.000	0.000
233	A	232	ILE	0	-0.006	0.003	54.164	0.000	0.000	0.000	0.000	0.000	0.000
234	A	233	LYS	1	0.958	0.962	55.645	0.029	0.029	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.039	0.019	57.276	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	ASN	0	0.004	-0.003	58.161	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	236	MET	0	-0.048	-0.003	60.381	0.000	0.000	0.000	0.000	0.000	0.000
238	A	237	ILE	0	0.018	0.006	60.264	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.028	0.022	56.745	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	PRO	0	0.018	0.012	58.767	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	240	ALA	0	0.030	0.006	55.814	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	241	ALA	0	-0.004	-0.012	52.362	0.003	0.003	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.807	-0.849	46.332	-0.095	-0.095	0.000	0.000	0.000	0.000
244	A	243	LEU	0	-0.015	-0.012	46.716	0.003	0.003	0.000	0.000	0.000	0.000
245	A	244	ARG	1	0.893	0.928	42.724	0.108	0.108	0.000	0.000	0.000	0.000
246	A	245	PHE	0	-0.019	-0.021	42.246	0.003	0.003	0.000	0.000	0.000	0.000
247	A	246	GLY	0	0.092	0.052	39.792	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	247	PHE	0	-0.054	-0.033	39.312	0.007	0.007	0.000	0.000	0.000	0.000
249	A	248	ARG	1	0.954	0.988	32.164	0.223	0.223	0.000	0.000	0.000	0.000
250	A	249	PRO	0	0.013	0.008	37.279	0.001	0.001	0.000	0.000	0.000	0.000
251	A	250	LEU	0	0.033	0.013	35.910	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	251	PRO	0	0.058	0.019	35.216	0.008	0.008	0.000	0.000	0.000	0.000
253	A	252	SER	0	-0.056	-0.049	37.963	0.006	0.006	0.000	0.000	0.000	0.000
254	A	253	MET	0	-0.090	-0.006	41.112	0.008	0.008	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.829	-0.909	43.087	-0.136	-0.136	0.000	0.000	0.000	0.000
256	A	255	VAL	0	0.017	-0.011	41.512	0.005	0.005	0.000	0.000	0.000	0.000
257	A	256	ASP	-1	-0.821	-0.885	44.770	-0.142	-0.142	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.029	0.014	48.006	0.006	0.006	0.000	0.000	0.000	0.000
259	A	258	LEU	0	-0.052	-0.021	43.860	0.007	0.007	0.000	0.000	0.000	0.000
260	A	259	LEU	0	-0.015	0.002	45.838	0.007	0.007	0.000	0.000	0.000	0.000
261	A	260	ALA	0	0.011	0.005	48.206	0.006	0.006	0.000	0.000	0.000	0.000
262	A	261	THR	0	-0.050	-0.030	50.310	0.007	0.007	0.000	0.000	0.000	0.000
263	A	262	PHE	0	-0.010	-0.014	45.059	0.005	0.005	0.000	0.000	0.000	0.000
264	A	263	ALA	0	-0.004	0.011	50.398	0.005	0.005	0.000	0.000	0.000	0.000
265	A	264	GLY	0	-0.002	-0.001	52.797	0.005	0.005	0.000	0.000	0.000	0.000
266	A	265	PHE	0	-0.019	-0.006	50.193	0.005	0.005	0.000	0.000	0.000	0.000
267	A	266	ALA	0	-0.062	-0.019	54.607	0.004	0.004	0.000	0.000	0.000	0.000
268	A	267	ASP	-1	-0.933	-0.941	56.287	-0.060	-0.060	0.000	0.000	0.000	0.000
269	A	268	PRO	0	-0.080	-0.075	60.019	0.003	0.003	0.000	0.000	0.000	0.000
270	A	269	ALA	0	0.031	0.021	58.387	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	270	ALA	0	-0.007	0.004	54.313	0.002	0.002	0.000	0.000	0.000	0.000
272	A	271	ALA	0	-0.045	-0.025	56.379	0.000	0.000	0.000	0.000	0.000	0.000
273	A	272	HIS	0	-0.077	-0.060	50.379	0.004	0.004	0.000	0.000	0.000	0.000
274	A	273	PHE	0	0.024	-0.004	48.888	0.001	0.001	0.000	0.000	0.000	0.000
275	A	274	GLU	-1	-0.845	-0.907	47.182	-0.118	-0.118	0.000	0.000	0.000	0.000
276	A	275	GLU	-1	-0.757	-0.836	43.550	-0.155	-0.155	0.000	0.000	0.000	0.000
277	A	276	THR	0	-0.053	-0.036	41.814	0.001	0.001	0.000	0.000	0.000	0.000
278	A	277	PHE	0	0.001	0.007	35.251	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.770	0.843	39.853	0.163	0.163	0.000	0.000	0.000	0.000
280	A	279	GLY	0	0.041	0.041	36.132	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	280	PRO	0	-0.024	-0.015	35.960	0.010	0.010	0.000	0.000	0.000	0.000
282	A	281	SER	0	0.012	-0.005	34.796	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	282	LEU	0	-0.048	0.011	28.583	0.003	0.003	0.000	0.000	0.000	0.000
284	A	283	PRO	0	0.037	0.008	32.484	0.000	0.000	0.000	0.000	0.000	0.000
285	A	284	SER	0	0.031	0.017	34.533	0.013	0.013	0.000	0.000	0.000	0.000
286	A	285	GLY	0	0.022	0.020	38.080	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	286	ASP	-1	-0.834	-0.911	41.634	-0.178	-0.178	0.000	0.000	0.000	0.000
288	A	287	ILE	0	0.065	0.013	39.540	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	288	ALA	0	0.000	0.003	40.309	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	289	ARG	1	0.905	0.954	37.807	0.228	0.228	0.000	0.000	0.000	0.000
291	A	290	ALA	0	-0.018	-0.010	37.037	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.941	-0.984	35.702	-0.217	-0.217	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.828	-0.879	35.567	-0.274	-0.274	0.000	0.000	0.000	0.000
294	A	293	ARG	1	0.809	0.860	33.986	0.277	0.277	0.000	0.000	0.000	0.000
295	A	294	ARG	1	0.965	0.983	30.197	0.266	0.266	0.000	0.000	0.000	0.000
296	A	295	LEU	0	-0.048	-0.029	30.687	-0.023	-0.023	0.000	0.000	0.000	0.000
297	A	296	ALA	0	0.037	0.034	31.176	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	297	ALA	0	0.026	-0.001	27.946	-0.024	-0.024	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.795	0.885	26.858	0.311	0.311	0.000	0.000	0.000	0.000
300	A	299	ASP	-1	-0.827	-0.900	26.421	-0.365	-0.365	0.000	0.000	0.000	0.000
301	A	300	VAL	0	-0.029	-0.005	24.818	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	301	ALA	0	0.014	-0.004	22.617	-0.047	-0.047	0.000	0.000	0.000	0.000
303	A	302	ASP	-1	-0.895	-0.955	21.762	-0.515	-0.515	0.000	0.000	0.000	0.000
304	A	303	ALA	0	-0.067	-0.024	22.465	-0.030	-0.030	0.000	0.000	0.000	0.000
305	A	304	LEU	0	-0.030	-0.004	19.922	-0.034	-0.034	0.000	0.000	0.000	0.000
306	A	305	ASP	-1	-0.926	-0.954	17.147	-0.971	-0.971	0.000	0.000	0.000	0.000
307	A	306	LEU	0	-0.072	-0.032	16.894	-0.108	-0.108	0.000	0.000	0.000	0.000
308	A	307	PRO	0	-0.008	0.002	15.819	0.090	0.090	0.000	0.000	0.000	0.000
309	A	308	ILE	0	0.007	-0.006	19.057	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	309	GLY	0	0.077	0.056	21.819	0.018	0.018	0.000	0.000	0.000	0.000
311	A	310	ASN	0	-0.131	-0.075	22.401	0.046	0.046	0.000	0.000	0.000	0.000
312	A	311	ALA	0	-0.004	0.006	25.351	-0.020	-0.020	0.000	0.000	0.000	0.000
313	A	312	VAL	0	0.033	0.025	24.450	0.018	0.018	0.000	0.000	0.000	0.000
314	A	313	ASP	-1	-0.799	-0.905	27.823	-0.207	-0.207	0.000	0.000	0.000	0.000
315	A	314	PHE	0	0.005	-0.013	23.234	0.037	0.037	0.000	0.000	0.000	0.000
316	A	315	TRP	0	-0.019	-0.031	29.334	0.000	0.000	0.000	0.000	0.000	0.000
317	A	316	THR	0	0.114	0.049	26.022	-0.023	-0.023	0.000	0.000	0.000	0.000
318	A	317	GLU	-1	-0.773	-0.909	28.802	-0.321	-0.321	0.000	0.000	0.000	0.000
319	A	318	ALA	0	0.027	0.014	27.302	0.007	0.007	0.000	0.000	0.000	0.000
320	A	319	SER	0	-0.083	-0.051	29.354	0.019	0.019	0.000	0.000	0.000	0.000
321	A	320	LEU	0	-0.001	0.002	32.730	0.021	0.021	0.000	0.000	0.000	0.000
322	A	321	PHE	0	0.036	0.016	29.728	0.012	0.012	0.000	0.000	0.000	0.000
323	A	322	SER	0	-0.006	0.005	32.390	0.018	0.018	0.000	0.000	0.000	0.000
324	A	323	ALA	0	-0.078	-0.045	33.970	0.015	0.015	0.000	0.000	0.000	0.000
325	A	324	GLY	0	-0.004	0.002	36.275	0.015	0.015	0.000	0.000	0.000	0.000
326	A	325	GLY	0	-0.061	-0.027	36.900	0.006	0.006	0.000	0.000	0.000	0.000
327	A	326	TYR	0	-0.049	-0.033	31.848	0.000	0.000	0.000	0.000	0.000	0.000
328	A	327	THR	0	-0.022	-0.007	29.578	0.018	0.018	0.000	0.000	0.000	0.000
329	A	328	ALA	0	-0.026	-0.011	28.298	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	329	LEU	0	-0.022	-0.005	22.260	0.020	0.020	0.000	0.000	0.000	0.000
331	A	330	VAL	0	0.014	0.011	22.569	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	331	TYR	0	-0.036	-0.039	14.832	-0.044	-0.044	0.000	0.000	0.000	0.000
333	A	332	GLY	0	0.072	0.028	16.975	-0.016	-0.016	0.000	0.000	0.000	0.000
334	A	333	PRO	0	-0.035	0.004	12.706	0.006	0.006	0.000	0.000	0.000	0.000
335	A	334	GLY	0	0.043	0.001	14.120	0.102	0.102	0.000	0.000	0.000	0.000
336	A	335	ASP	-1	-0.851	-0.940	15.584	-0.430	-0.430	0.000	0.000	0.000	0.000
337	A	336	ILE	0	0.047	0.019	18.413	0.026	0.026	0.000	0.000	0.000	0.000
338	A	337	ALA	0	-0.063	-0.032	20.561	0.038	0.038	0.000	0.000	0.000	0.000
339	A	338	GLN	0	-0.050	-0.034	17.072	-0.010	-0.010	0.000	0.000	0.000	0.000
340	A	339	ALA	0	0.016	0.033	20.482	0.011	0.011	0.000	0.000	0.000	0.000
341	A	340	HIS	0	-0.009	-0.012	22.784	0.058	0.058	0.000	0.000	0.000	0.000
342	A	341	THR	0	-0.080	-0.036	21.981	0.042	0.042	0.000	0.000	0.000	0.000
343	A	342	ALA	0	-0.007	-0.020	23.282	-0.012	-0.012	0.000	0.000	0.000	0.000
344	A	343	ASP	-1	-0.792	-0.857	19.574	-0.066	-0.066	0.000	0.000	0.000	0.000
345	A	344	GLU	-1	-0.747	-0.843	18.812	-0.447	-0.447	0.000	0.000	0.000	0.000
346	A	345	PHE	0	0.021	-0.018	13.676	0.019	0.019	0.000	0.000	0.000	0.000
347	A	346	VAL	0	0.066	0.032	12.445	-0.016	-0.016	0.000	0.000	0.000	0.000
348	A	347	THR	0	0.001	-0.011	8.719	-0.105	-0.105	0.000	0.000	0.000	0.000
349	A	348	LEU	0	0.027	0.006	4.550	-0.243	-0.155	-0.001	-0.005	-0.082	0.000
350	A	349	ALA	0	-0.014	0.000	5.619	-0.826	-0.826	0.000	0.000	0.000	0.000
351	A	350	GLN	0	-0.001	0.014	6.541	-0.243	-0.243	0.000	0.000	0.000	0.000
352	A	351	LEU	0	0.059	0.032	8.582	-0.029	-0.029	0.000	0.000	0.000	0.000
353	A	352	GLN	0	-0.089	-0.052	2.443	-5.464	-3.215	2.542	-1.758	-3.034	-0.020
354	A	353	ARG	1	0.969	0.985	6.299	1.742	1.742	0.000	0.000	0.000	0.000
355	A	354	TYR	0	0.023	0.022	8.573	0.178	0.178	0.000	0.000	0.000	0.000
356	A	355	VAL	0	0.032	0.005	8.187	0.154	0.154	0.000	0.000	0.000	0.000
357	A	356	GLU	-1	-0.871	-0.932	4.501	-8.698	-8.616	-0.001	-0.012	-0.068	0.000
358	A	357	SER	0	-0.013	0.005	9.421	0.413	0.413	0.000	0.000	0.000	0.000
359	A	358	VAL	0	0.003	-0.002	12.710	0.193	0.193	0.000	0.000	0.000	0.000
360	A	359	ASN	0	0.048	0.031	11.183	0.336	0.336	0.000	0.000	0.000	0.000
361	A	360	ARG	1	0.799	0.908	12.654	1.410	1.410	0.000	0.000	0.000	0.000
362	A	361	ILE	0	-0.047	-0.022	14.273	0.156	0.156	0.000	0.000	0.000	0.000
363	A	362	ILE	0	-0.038	-0.013	17.028	0.099	0.099	0.000	0.000	0.000	0.000
364	A	363	ASN	0	-0.009	-0.028	15.208	0.212	0.212	0.000	0.000	0.000	0.000
365	A	364	GLY	0	-0.030	0.006	15.739	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	365	SER	0	-0.048	-0.020	16.446	0.116	0.116	0.000	0.000	0.000	0.000

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