FMO DATABASE

FMODB ID: L7Z39

Calculation Name: 5JHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JHE

Chain ID: A

ChEMBL ID:

UniProt ID: P47103

Base Structure: X-ray

Registration Date: 2023-09-26

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	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6364302.211817
FMO2-HF: Nuclear repulsion	6205632.387932
FMO2-HF: Total energy	-158669.823885
FMO2-MP2: Total energy	-159129.130137

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:-3:HIS)

Summations of interaction energy for fragment #1(A:-3: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.
2.746	4.671	-0.022	-1.001	-0.903	0.003

Interaction energy analysis for fragmet #1(A:-3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.012

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	-1	HIS	0	0.038	0.016	3.838	1.676	3.601	-0.022	-1.001	-0.903	0.003
4	A	0	MET	0	-0.047	-0.014	6.834	-0.756	-0.756	0.000	0.000	0.000	0.000
5	A	1	MET	0	0.012	0.012	10.322	0.145	0.145	0.000	0.000	0.000	0.000
6	A	2	ILE	0	-0.040	-0.022	13.205	-0.121	-0.121	0.000	0.000	0.000	0.000
7	A	3	GLN	0	-0.001	-0.007	16.358	0.073	0.073	0.000	0.000	0.000	0.000
8	A	4	ASP	-1	-0.844	-0.930	19.301	0.408	0.408	0.000	0.000	0.000	0.000
9	A	5	PRO	0	-0.052	-0.010	21.419	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	6	LEU	0	-0.007	-0.013	24.070	0.005	0.005	0.000	0.000	0.000	0.000
11	A	7	VAL	0	0.019	0.018	27.815	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	8	TYR	0	-0.050	-0.038	30.475	0.000	0.000	0.000	0.000	0.000	0.000
13	A	9	LEU	0	0.047	0.024	34.232	0.001	0.001	0.000	0.000	0.000	0.000
14	A	10	ASP	-1	-0.802	-0.875	37.173	0.069	0.069	0.000	0.000	0.000	0.000
15	A	11	ILE	0	0.004	0.011	40.202	0.001	0.001	0.000	0.000	0.000	0.000
16	A	12	SER	0	-0.017	-0.030	43.290	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	13	ILE	0	0.004	0.005	46.923	0.004	0.004	0.000	0.000	0.000	0.000
18	A	14	ASP	-1	-0.815	-0.910	49.541	0.056	0.056	0.000	0.000	0.000	0.000
19	A	15	LYS	1	0.855	0.916	49.729	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	16	LYS	1	0.967	0.997	51.154	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	17	PRO	0	0.010	0.023	47.541	0.004	0.004	0.000	0.000	0.000	0.000
22	A	18	ILE	0	-0.025	-0.011	45.639	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	19	GLY	0	0.037	-0.011	43.880	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	20	ARG	1	0.781	0.893	36.919	-0.063	-0.063	0.000	0.000	0.000	0.000
25	A	21	ILE	0	-0.015	0.006	35.420	0.000	0.000	0.000	0.000	0.000	0.000
26	A	22	VAL	0	-0.017	-0.010	31.659	0.000	0.000	0.000	0.000	0.000	0.000
27	A	23	CYS	0	-0.016	-0.002	30.426	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	24	LYS	1	0.961	0.991	24.123	-0.241	-0.241	0.000	0.000	0.000	0.000
29	A	25	LEU	0	-0.016	-0.012	24.417	0.004	0.004	0.000	0.000	0.000	0.000
30	A	26	PHE	0	-0.024	-0.014	21.959	0.008	0.008	0.000	0.000	0.000	0.000
31	A	27	ARG	1	0.993	0.993	15.017	-0.560	-0.560	0.000	0.000	0.000	0.000
32	A	28	GLU	-1	-0.918	-0.964	13.604	0.999	0.999	0.000	0.000	0.000	0.000
33	A	29	LYS	1	0.902	0.944	16.604	-0.377	-0.377	0.000	0.000	0.000	0.000
34	A	30	ALA	0	0.030	0.021	19.065	0.000	0.000	0.000	0.000	0.000	0.000
35	A	31	PRO	0	0.001	0.022	16.543	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	32	LYS	1	0.941	0.972	18.796	-0.657	-0.657	0.000	0.000	0.000	0.000
37	A	33	THR	0	-0.017	-0.034	21.752	-0.061	-0.061	0.000	0.000	0.000	0.000
38	A	34	THR	0	-0.046	-0.029	21.645	-0.052	-0.052	0.000	0.000	0.000	0.000
39	A	35	GLU	-1	-0.957	-0.973	21.509	0.289	0.289	0.000	0.000	0.000	0.000
40	A	36	ASN	0	0.024	0.004	23.472	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	37	PHE	0	0.033	0.008	26.832	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	38	TYR	0	0.018	0.001	25.368	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	39	LYS	1	0.896	0.942	25.451	-0.189	-0.189	0.000	0.000	0.000	0.000
44	A	40	LEU	0	-0.017	0.016	28.538	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	41	CYS	0	-0.044	-0.030	30.782	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	42	ALA	0	-0.039	-0.013	29.592	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	43	GLY	0	-0.025	0.001	31.640	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	44	ASP	-1	-0.864	-0.941	29.544	0.109	0.109	0.000	0.000	0.000	0.000
49	A	45	VAL	0	-0.001	0.001	28.882	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	46	LYS	1	0.900	0.944	31.595	-0.062	-0.062	0.000	0.000	0.000	0.000
51	A	47	SER	0	0.014	0.008	34.097	0.012	0.012	0.000	0.000	0.000	0.000
52	A	48	PRO	0	-0.007	0.007	34.676	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	49	LEU	0	0.058	0.021	37.206	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	50	LYS	1	0.921	0.952	40.364	-0.068	-0.068	0.000	0.000	0.000	0.000
55	A	51	ASP	-1	-0.899	-0.941	40.932	0.062	0.062	0.000	0.000	0.000	0.000
56	A	52	GLN	0	-0.080	-0.035	41.167	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	53	GLN	0	-0.014	-0.021	40.296	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	54	TYR	0	-0.005	0.004	34.337	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	55	LEU	0	0.002	0.007	32.715	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	56	SER	0	0.025	0.002	34.617	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	57	TYR	0	0.001	-0.013	32.329	0.001	0.001	0.000	0.000	0.000	0.000
62	A	58	LYS	1	0.914	0.970	37.249	-0.066	-0.066	0.000	0.000	0.000	0.000
63	A	59	GLY	0	-0.049	-0.027	39.890	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	60	ASN	0	0.007	0.014	39.927	0.003	0.003	0.000	0.000	0.000	0.000
65	A	61	GLY	0	0.003	0.000	42.026	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	62	PHE	0	-0.003	-0.018	38.791	0.006	0.006	0.000	0.000	0.000	0.000
67	A	63	HIS	0	-0.002	0.004	40.500	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	64	ARG	1	0.937	0.978	43.217	-0.121	-0.121	0.000	0.000	0.000	0.000
69	A	65	VAL	0	-0.027	-0.011	43.406	0.007	0.007	0.000	0.000	0.000	0.000
70	A	66	VAL	0	-0.021	-0.005	44.325	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	67	LYS	1	0.969	0.975	44.743	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	68	ASN	0	-0.060	-0.033	44.845	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	69	PHE	0	-0.018	-0.002	39.476	0.005	0.005	0.000	0.000	0.000	0.000
74	A	70	MET	0	-0.018	-0.004	38.962	0.011	0.011	0.000	0.000	0.000	0.000
75	A	71	ILE	0	-0.006	0.020	39.619	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	72	GLN	0	0.005	-0.011	38.542	0.007	0.007	0.000	0.000	0.000	0.000
77	A	73	ALA	0	0.008	0.003	38.398	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	74	GLY	0	0.076	0.027	36.882	0.010	0.010	0.000	0.000	0.000	0.000
79	A	75	ASP	-1	-0.712	-0.831	37.477	0.124	0.124	0.000	0.000	0.000	0.000
80	A	76	ILE	0	-0.080	-0.048	35.461	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	77	VAL	0	-0.053	0.006	39.083	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	78	PHE	0	-0.017	-0.024	41.505	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	79	GLY	0	0.006	0.016	43.235	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	80	THR	0	-0.006	-0.005	41.367	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	81	GLN	0	-0.065	-0.039	44.581	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	82	LYS	1	0.866	0.931	47.452	-0.068	-0.068	0.000	0.000	0.000	0.000
87	A	83	ASP	-1	-0.848	-0.918	51.123	0.056	0.056	0.000	0.000	0.000	0.000
88	A	84	SER	0	-0.019	-0.025	51.781	0.003	0.003	0.000	0.000	0.000	0.000
89	A	85	SER	0	-0.036	0.038	52.764	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	86	SER	0	0.097	0.020	49.701	0.001	0.001	0.000	0.000	0.000	0.000
91	A	87	SER	0	-0.005	-0.021	50.811	0.002	0.002	0.000	0.000	0.000	0.000
92	A	88	SER	0	-0.033	-0.046	47.381	0.002	0.002	0.000	0.000	0.000	0.000
93	A	89	VAL	0	-0.021	0.010	45.135	0.005	0.005	0.000	0.000	0.000	0.000
94	A	90	GLY	0	0.013	-0.002	42.982	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	91	LYS	1	0.889	0.962	42.590	-0.094	-0.094	0.000	0.000	0.000	0.000
96	A	92	GLY	0	0.041	0.029	41.003	0.003	0.003	0.000	0.000	0.000	0.000
97	A	93	GLY	0	-0.003	-0.006	37.071	0.003	0.003	0.000	0.000	0.000	0.000
98	A	94	CYS	0	-0.026	-0.013	34.191	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	95	SER	0	-0.054	-0.014	29.504	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	96	ILE	0	-0.035	-0.036	25.317	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	97	TYR	0	-0.092	-0.064	23.730	0.007	0.007	0.000	0.000	0.000	0.000
102	A	98	ALA	0	0.030	0.044	28.567	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	99	ASP	-1	-0.888	-0.947	31.824	0.152	0.152	0.000	0.000	0.000	0.000
104	A	100	LYS	1	0.945	0.942	33.623	-0.081	-0.081	0.000	0.000	0.000	0.000
105	A	101	GLU	-1	-0.845	-0.900	35.807	0.087	0.087	0.000	0.000	0.000	0.000
106	A	102	GLU	-1	-0.802	-0.894	34.213	0.171	0.171	0.000	0.000	0.000	0.000
107	A	103	VAL	0	-0.053	-0.025	37.075	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	104	LYS	1	0.714	0.846	39.445	-0.094	-0.094	0.000	0.000	0.000	0.000
109	A	105	THR	0	-0.069	-0.033	39.252	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	106	ASP	-1	-0.898	-0.956	40.045	0.128	0.128	0.000	0.000	0.000	0.000
111	A	107	ASP	-1	-0.933	-0.966	41.938	0.089	0.089	0.000	0.000	0.000	0.000
112	A	108	GLU	-1	-0.991	-0.995	45.004	0.094	0.094	0.000	0.000	0.000	0.000
113	A	109	SER	0	-0.039	0.010	39.002	0.002	0.002	0.000	0.000	0.000	0.000
114	A	110	PHE	0	0.006	-0.019	41.527	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	111	CYS	0	-0.086	-0.038	36.769	0.001	0.001	0.000	0.000	0.000	0.000
116	A	112	TYR	0	0.064	0.033	35.582	0.004	0.004	0.000	0.000	0.000	0.000
117	A	113	GLY	0	0.025	-0.011	31.393	0.005	0.005	0.000	0.000	0.000	0.000
118	A	114	ASN	0	0.001	0.014	30.163	0.014	0.014	0.000	0.000	0.000	0.000
119	A	115	PHE	0	-0.037	-0.015	25.347	0.006	0.006	0.000	0.000	0.000	0.000
120	A	116	GLU	-1	-0.874	-0.959	22.238	0.439	0.439	0.000	0.000	0.000	0.000
121	A	117	ASP	-1	-0.841	-0.924	25.502	0.310	0.310	0.000	0.000	0.000	0.000
122	A	118	GLU	-1	-0.804	-0.886	20.528	0.580	0.580	0.000	0.000	0.000	0.000
123	A	119	ASN	0	-0.079	-0.058	22.163	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	120	LEU	0	0.009	0.012	23.451	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	121	GLY	0	0.018	0.013	26.786	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	122	GLU	-1	-0.938	-0.985	27.822	0.271	0.271	0.000	0.000	0.000	0.000
127	A	123	PHE	0	-0.023	-0.027	30.940	0.003	0.003	0.000	0.000	0.000	0.000
128	A	124	VAL	0	-0.023	-0.011	32.724	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	125	GLU	-1	-0.858	-0.934	32.595	0.154	0.154	0.000	0.000	0.000	0.000
130	A	126	PRO	0	0.000	0.010	34.912	0.007	0.007	0.000	0.000	0.000	0.000
131	A	127	PHE	0	-0.058	-0.053	34.957	0.003	0.003	0.000	0.000	0.000	0.000
132	A	128	THR	0	0.000	0.008	30.236	0.012	0.012	0.000	0.000	0.000	0.000
133	A	129	LEU	0	-0.045	-0.032	29.957	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	130	GLY	0	0.036	0.010	29.813	0.024	0.024	0.000	0.000	0.000	0.000
135	A	131	MET	0	-0.042	-0.004	28.918	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	132	ALA	0	0.000	0.009	31.733	0.001	0.001	0.000	0.000	0.000	0.000
137	A	133	ASN	0	-0.011	-0.010	32.140	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	134	LEU	0	0.004	-0.014	34.953	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	135	GLY	0	-0.021	0.001	36.396	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	136	SER	0	-0.067	-0.032	35.168	0.000	0.000	0.000	0.000	0.000	0.000
141	A	137	PRO	0	0.015	0.000	29.861	0.002	0.002	0.000	0.000	0.000	0.000
142	A	138	ASN	0	-0.023	0.001	26.935	0.012	0.012	0.000	0.000	0.000	0.000
143	A	139	THR	0	0.021	0.012	29.442	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	140	ASN	0	-0.040	-0.020	28.194	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	141	ASN	0	0.104	0.054	30.773	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	142	SER	0	-0.002	-0.032	31.334	0.008	0.008	0.000	0.000	0.000	0.000
147	A	143	GLN	0	-0.023	-0.009	33.684	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	144	PHE	0	-0.023	-0.005	32.977	0.015	0.015	0.000	0.000	0.000	0.000
149	A	145	PHE	0	0.007	-0.005	33.987	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	146	ILE	0	-0.020	-0.004	34.379	0.012	0.012	0.000	0.000	0.000	0.000
151	A	147	THR	0	0.016	0.003	35.196	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	148	THR	0	-0.056	-0.041	37.442	0.001	0.001	0.000	0.000	0.000	0.000
153	A	149	TYR	0	0.009	-0.003	39.294	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	150	ALA	0	0.050	0.060	37.736	0.009	0.009	0.000	0.000	0.000	0.000
155	A	151	ALA	0	-0.039	-0.043	37.161	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	152	PRO	0	0.066	0.029	36.541	0.009	0.009	0.000	0.000	0.000	0.000
157	A	153	HIS	0	-0.022	-0.007	36.999	0.010	0.010	0.000	0.000	0.000	0.000
158	A	154	LEU	0	-0.041	-0.022	35.058	0.002	0.002	0.000	0.000	0.000	0.000
159	A	155	ASN	0	0.045	0.016	32.773	0.014	0.014	0.000	0.000	0.000	0.000
160	A	156	GLY	0	-0.007	0.004	29.813	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	157	LYS	1	0.902	0.955	30.701	-0.187	-0.187	0.000	0.000	0.000	0.000
162	A	158	HIS	0	-0.014	-0.002	31.224	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	159	SER	0	0.049	0.029	26.310	0.009	0.009	0.000	0.000	0.000	0.000
164	A	160	ILE	0	0.016	0.038	26.679	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	161	PHE	0	0.002	-0.008	24.944	0.037	0.037	0.000	0.000	0.000	0.000
166	A	162	GLY	0	0.035	0.011	25.596	0.008	0.008	0.000	0.000	0.000	0.000
167	A	163	GLN	0	0.006	0.020	27.489	0.005	0.005	0.000	0.000	0.000	0.000
168	A	164	VAL	0	0.010	0.006	30.265	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	165	VAL	0	-0.092	-0.044	29.578	0.002	0.002	0.000	0.000	0.000	0.000
170	A	166	HIS	0	0.017	0.007	32.859	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	167	GLY	0	0.077	0.028	36.109	0.004	0.004	0.000	0.000	0.000	0.000
172	A	168	LYS	1	0.983	1.005	34.915	-0.126	-0.126	0.000	0.000	0.000	0.000
173	A	169	SER	0	0.037	0.019	39.527	0.001	0.001	0.000	0.000	0.000	0.000
174	A	170	VAL	0	0.002	0.009	41.276	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	171	VAL	0	0.012	0.006	38.084	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	172	ARG	1	0.798	0.871	41.475	-0.108	-0.108	0.000	0.000	0.000	0.000
177	A	173	THR	0	-0.074	-0.029	44.428	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	174	ILE	0	0.006	-0.001	41.867	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	175	GLU	-1	-0.773	-0.878	43.906	0.104	0.104	0.000	0.000	0.000	0.000
180	A	176	ASN	0	-0.065	-0.056	45.699	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	177	CYS	0	-0.062	0.001	48.692	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	178	ARG	1	0.936	0.961	50.586	-0.058	-0.058	0.000	0.000	0.000	0.000
183	A	179	VAL	0	-0.008	0.012	49.224	0.000	0.000	0.000	0.000	0.000	0.000
184	A	180	ASP	-1	-0.755	-0.869	52.563	0.080	0.080	0.000	0.000	0.000	0.000
185	A	181	SER	0	-0.058	-0.053	52.861	0.002	0.002	0.000	0.000	0.000	0.000
186	A	182	ASP	-1	-0.957	-0.961	50.335	0.092	0.092	0.000	0.000	0.000	0.000
187	A	183	GLY	0	-0.064	-0.035	48.275	0.006	0.006	0.000	0.000	0.000	0.000
188	A	184	VAL	0	0.038	0.019	48.036	0.004	0.004	0.000	0.000	0.000	0.000
189	A	185	PRO	0	-0.078	-0.035	47.320	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	186	GLU	-1	-0.923	-0.967	50.506	0.065	0.065	0.000	0.000	0.000	0.000
191	A	187	SER	0	-0.062	-0.023	51.805	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	188	ASP	-1	-0.823	-0.895	49.720	0.075	0.075	0.000	0.000	0.000	0.000
193	A	189	VAL	0	-0.009	-0.008	44.657	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	190	ARG	1	0.728	0.836	44.419	-0.075	-0.075	0.000	0.000	0.000	0.000
195	A	191	ILE	0	0.070	0.035	37.799	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	192	SER	0	-0.054	-0.034	41.553	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	193	ASP	-1	-0.893	-0.966	39.389	0.060	0.060	0.000	0.000	0.000	0.000
198	A	194	CYS	0	-0.070	-0.016	35.133	0.006	0.006	0.000	0.000	0.000	0.000
199	A	195	GLY	0	0.054	0.046	33.206	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	196	VAL	0	0.005	0.002	27.847	0.011	0.011	0.000	0.000	0.000	0.000
201	A	197	TRP	0	-0.011	-0.022	30.105	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	198	GLU	-1	-0.827	-0.904	29.665	0.041	0.041	0.000	0.000	0.000	0.000
203	A	199	LYS	1	0.988	0.974	30.069	-0.037	-0.037	0.000	0.000	0.000	0.000
204	A	200	THR	0	-0.111	-0.073	33.536	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	201	MET	0	-0.018	0.011	34.469	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	202	GLY	0	0.000	0.014	37.003	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	203	VAL	0	-0.002	-0.012	37.024	0.007	0.007	0.000	0.000	0.000	0.000
208	A	204	PRO	0	0.023	0.023	39.674	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	205	LEU	0	-0.019	-0.011	42.806	0.006	0.006	0.000	0.000	0.000	0.000
210	A	206	TYR	0	-0.001	-0.006	45.380	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	207	ASN	0	-0.057	-0.030	47.994	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	208	ALA	0	0.031	0.008	47.849	0.000	0.000	0.000	0.000	0.000	0.000
213	A	209	SER	0	0.032	0.023	48.309	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	210	ASN	0	-0.013	-0.016	42.027	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	211	ASP	-1	-0.840	-0.920	43.744	0.029	0.029	0.000	0.000	0.000	0.000
216	A	212	GLN	0	0.070	0.043	39.220	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	213	ILE	0	-0.063	-0.030	44.620	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	214	GLY	0	-0.015	-0.024	47.854	0.002	0.002	0.000	0.000	0.000	0.000
219	A	215	GLY	0	0.013	0.028	44.638	0.000	0.000	0.000	0.000	0.000	0.000
220	A	216	ASP	-1	-0.774	-0.865	44.812	0.053	0.053	0.000	0.000	0.000	0.000
221	A	217	VAL	0	-0.031	-0.022	40.034	0.001	0.001	0.000	0.000	0.000	0.000
222	A	218	TYR	0	-0.031	-0.003	40.679	0.003	0.003	0.000	0.000	0.000	0.000
223	A	219	GLU	-1	-0.869	-0.935	38.768	0.090	0.090	0.000	0.000	0.000	0.000
224	A	220	GLU	-1	-0.958	-0.972	42.547	0.055	0.055	0.000	0.000	0.000	0.000
225	A	221	TYR	0	0.013	-0.014	44.155	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	222	PRO	0	0.013	0.001	44.195	0.003	0.003	0.000	0.000	0.000	0.000
227	A	223	ASP	-1	-0.857	-0.918	44.449	0.097	0.097	0.000	0.000	0.000	0.000
228	A	224	ASP	-1	-0.785	-0.862	40.427	0.110	0.110	0.000	0.000	0.000	0.000
229	A	225	ASP	-1	-0.805	-0.903	39.580	0.082	0.082	0.000	0.000	0.000	0.000
230	A	226	THR	0	-0.011	-0.010	35.852	0.004	0.004	0.000	0.000	0.000	0.000
231	A	227	HIS	1	0.751	0.863	37.499	-0.074	-0.074	0.000	0.000	0.000	0.000
232	A	228	PHE	0	-0.058	-0.026	39.529	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	229	GLY	0	0.037	0.029	41.579	0.004	0.004	0.000	0.000	0.000	0.000
234	A	230	ASP	-1	-0.869	-0.941	42.601	0.085	0.085	0.000	0.000	0.000	0.000
235	A	231	ASP	-1	-0.920	-0.951	45.348	0.072	0.072	0.000	0.000	0.000	0.000
236	A	232	ASP	-1	-0.914	-0.955	44.828	0.056	0.056	0.000	0.000	0.000	0.000
237	A	233	PHE	0	0.059	0.008	47.094	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	234	GLY	0	-0.052	-0.039	49.754	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	235	LYS	1	0.942	0.973	42.703	-0.057	-0.057	0.000	0.000	0.000	0.000
240	A	236	ALA	0	0.061	0.053	47.104	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	237	LEU	0	-0.042	-0.020	48.577	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	238	GLU	-1	-0.977	-0.989	46.108	0.039	0.039	0.000	0.000	0.000	0.000
243	A	239	ALA	0	0.036	0.026	46.466	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	240	ALA	0	0.037	0.018	48.150	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	241	ASN	0	-0.053	-0.046	51.465	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	242	ILE	0	0.014	0.026	46.532	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	243	ILE	0	-0.003	0.011	47.483	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	244	LYS	1	0.852	0.934	50.558	-0.030	-0.030	0.000	0.000	0.000	0.000
249	A	245	GLU	-1	-0.929	-0.985	52.850	0.021	0.021	0.000	0.000	0.000	0.000
250	A	246	SER	0	-0.024	-0.017	49.285	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	247	GLY	0	0.059	0.021	51.819	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	248	THR	0	0.003	0.002	54.580	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	249	LEU	0	-0.039	-0.014	51.815	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	250	LEU	0	-0.013	0.002	50.967	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	251	PHE	0	0.003	-0.006	55.139	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	252	LYS	1	0.885	0.934	58.296	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	253	LYS	1	0.911	0.973	51.690	-0.017	-0.017	0.000	0.000	0.000	0.000
258	A	254	LYS	1	0.915	0.959	58.103	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	255	ASP	-1	-0.803	-0.872	53.425	0.027	0.027	0.000	0.000	0.000	0.000
260	A	256	TYR	0	0.021	-0.019	56.662	0.001	0.001	0.000	0.000	0.000	0.000
261	A	257	SER	0	0.051	0.030	54.863	0.001	0.001	0.000	0.000	0.000	0.000
262	A	258	ASN	0	0.009	-0.017	51.515	0.005	0.005	0.000	0.000	0.000	0.000
263	A	259	ALA	0	-0.001	0.010	53.394	0.002	0.002	0.000	0.000	0.000	0.000
264	A	260	PHE	0	-0.020	-0.013	55.817	0.002	0.002	0.000	0.000	0.000	0.000
265	A	261	PHE	0	-0.027	-0.007	51.497	0.002	0.002	0.000	0.000	0.000	0.000
266	A	262	LYS	1	0.803	0.891	47.065	-0.042	-0.042	0.000	0.000	0.000	0.000
267	A	263	TYR	0	-0.010	-0.031	52.511	0.000	0.000	0.000	0.000	0.000	0.000
268	A	264	ARG	1	0.913	0.965	51.810	-0.050	-0.050	0.000	0.000	0.000	0.000
269	A	265	LYS	1	0.823	0.912	45.196	-0.056	-0.056	0.000	0.000	0.000	0.000
270	A	266	SER	0	-0.019	-0.014	51.376	0.002	0.002	0.000	0.000	0.000	0.000
271	A	267	LEU	0	-0.017	-0.017	52.911	0.000	0.000	0.000	0.000	0.000	0.000
272	A	268	ASN	0	-0.011	-0.016	51.236	0.000	0.000	0.000	0.000	0.000	0.000
273	A	269	TYR	0	0.016	-0.008	44.865	0.002	0.002	0.000	0.000	0.000	0.000
274	A	270	ILE	0	-0.071	-0.036	50.888	0.000	0.000	0.000	0.000	0.000	0.000
275	A	271	ASN	0	-0.048	-0.056	54.207	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	272	GLU	-1	-0.934	-0.939	48.225	0.075	0.075	0.000	0.000	0.000	0.000
277	A	273	TYR	0	0.013	-0.017	45.015	0.000	0.000	0.000	0.000	0.000	0.000
278	A	274	MET	0	-0.098	-0.039	51.287	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	275	PRO	0	0.016	0.036	54.181	0.001	0.001	0.000	0.000	0.000	0.000
280	A	276	GLU	-1	-0.841	-0.937	55.674	0.049	0.049	0.000	0.000	0.000	0.000
281	A	277	PRO	0	-0.070	-0.048	58.944	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	278	ASP	-1	-0.935	-0.981	60.864	0.047	0.047	0.000	0.000	0.000	0.000
283	A	279	VAL	0	-0.031	0.007	54.413	0.001	0.001	0.000	0.000	0.000	0.000
284	A	280	ASP	-1	-0.839	-0.943	54.517	0.044	0.044	0.000	0.000	0.000	0.000
285	A	281	LYS	1	0.982	1.005	57.320	-0.034	-0.034	0.000	0.000	0.000	0.000
286	A	282	GLU	-1	-0.982	-1.006	58.419	0.030	0.030	0.000	0.000	0.000	0.000
287	A	283	ARG	1	0.983	0.998	52.306	-0.043	-0.043	0.000	0.000	0.000	0.000
288	A	284	ASN	0	-0.042	-0.001	57.366	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	285	ILE	0	0.027	0.004	59.232	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	286	GLN	0	-0.034	-0.027	57.310	0.000	0.000	0.000	0.000	0.000	0.000
291	A	287	PHE	0	0.033	0.007	51.961	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	288	ILE	0	0.013	0.019	57.984	0.000	0.000	0.000	0.000	0.000	0.000
293	A	289	ASN	0	0.012	-0.012	61.528	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	290	LEU	0	-0.071	-0.019	55.033	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	291	LYS	1	1.013	1.011	59.408	-0.043	-0.043	0.000	0.000	0.000	0.000
296	A	292	MET	0	0.004	0.004	60.362	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	293	LYS	1	0.940	0.963	61.110	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	294	ILE	0	-0.004	0.011	56.425	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	295	TYR	0	0.065	0.022	60.286	0.000	0.000	0.000	0.000	0.000	0.000
300	A	296	LEU	0	-0.026	-0.007	63.035	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	297	ASN	0	-0.061	-0.026	59.449	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	298	LEU	0	-0.009	0.004	58.169	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	299	SER	0	-0.025	-0.017	61.970	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	300	LEU	0	-0.040	-0.019	64.943	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	301	VAL	0	-0.019	-0.020	59.673	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	302	LEU	0	-0.005	-0.001	60.529	0.000	0.000	0.000	0.000	0.000	0.000
307	A	303	PHE	0	-0.009	0.005	63.674	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	304	ASN	0	-0.076	-0.042	64.083	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	305	LEU	0	-0.067	-0.025	59.573	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	306	GLU	-1	-0.965	-0.972	63.814	0.023	0.023	0.000	0.000	0.000	0.000
311	A	307	ARG	1	0.832	0.927	58.094	-0.036	-0.036	0.000	0.000	0.000	0.000
312	A	308	TYR	0	0.013	-0.023	65.590	0.000	0.000	0.000	0.000	0.000	0.000
313	A	309	ASP	-1	-0.845	-0.917	66.165	0.033	0.033	0.000	0.000	0.000	0.000
314	A	310	ASP	-1	-0.786	-0.893	62.554	0.038	0.038	0.000	0.000	0.000	0.000
315	A	311	ALA	0	-0.056	-0.027	64.878	0.000	0.000	0.000	0.000	0.000	0.000
316	A	312	ILE	0	-0.016	-0.023	66.634	0.000	0.000	0.000	0.000	0.000	0.000
317	A	313	MET	0	-0.004	0.025	61.700	0.000	0.000	0.000	0.000	0.000	0.000
318	A	314	TYR	0	0.022	-0.003	58.924	0.000	0.000	0.000	0.000	0.000	0.000
319	A	315	ALA	0	-0.007	-0.009	65.161	0.000	0.000	0.000	0.000	0.000	0.000
320	A	316	THR	0	-0.002	-0.015	68.454	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	317	TYR	0	0.019	0.018	62.042	0.000	0.000	0.000	0.000	0.000	0.000
322	A	318	LEU	0	-0.042	-0.019	66.092	0.000	0.000	0.000	0.000	0.000	0.000
323	A	319	LEU	0	-0.081	-0.058	67.530	0.000	0.000	0.000	0.000	0.000	0.000
324	A	320	GLU	-1	-0.946	-0.961	69.083	0.034	0.034	0.000	0.000	0.000	0.000
325	A	321	MET	0	-0.094	-0.018	63.769	0.001	0.001	0.000	0.000	0.000	0.000
326	A	322	ASP	-1	-0.850	-0.917	68.722	0.032	0.032	0.000	0.000	0.000	0.000
327	A	323	ASN	0	-0.098	-0.060	69.567	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	324	VAL	0	0.016	0.025	68.984	0.000	0.000	0.000	0.000	0.000	0.000
329	A	325	PRO	0	0.046	0.024	69.551	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	326	ASN	0	0.061	0.018	72.530	0.001	0.001	0.000	0.000	0.000	0.000
331	A	327	ARG	1	0.943	0.977	72.664	-0.017	-0.017	0.000	0.000	0.000	0.000
332	A	328	ASP	-1	-0.866	-0.949	68.723	0.023	0.023	0.000	0.000	0.000	0.000
333	A	329	GLN	0	0.015	-0.011	71.015	0.000	0.000	0.000	0.000	0.000	0.000
334	A	330	ALA	0	0.015	0.015	73.382	0.000	0.000	0.000	0.000	0.000	0.000
335	A	331	LYS	1	0.906	0.947	68.435	-0.020	-0.020	0.000	0.000	0.000	0.000
336	A	332	ALA	0	0.035	0.028	70.454	0.000	0.000	0.000	0.000	0.000	0.000
337	A	333	TYR	0	0.027	0.013	71.404	0.000	0.000	0.000	0.000	0.000	0.000
338	A	334	TYR	0	0.015	0.012	73.296	0.000	0.000	0.000	0.000	0.000	0.000
339	A	335	ARG	1	0.874	0.930	66.405	-0.023	-0.023	0.000	0.000	0.000	0.000
340	A	336	ARG	1	0.845	0.909	71.924	-0.026	-0.026	0.000	0.000	0.000	0.000
341	A	337	GLY	0	0.066	0.031	72.764	0.000	0.000	0.000	0.000	0.000	0.000
342	A	338	ASN	0	-0.011	0.003	72.578	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	339	SER	0	0.015	0.007	70.477	0.000	0.000	0.000	0.000	0.000	0.000
344	A	340	TYR	0	0.022	0.011	72.795	0.000	0.000	0.000	0.000	0.000	0.000
345	A	341	LEU	0	-0.014	0.006	75.813	0.000	0.000	0.000	0.000	0.000	0.000
346	A	342	LYS	1	0.917	0.969	72.802	-0.019	-0.019	0.000	0.000	0.000	0.000
347	A	343	LYS	1	0.914	0.963	71.794	-0.026	-0.026	0.000	0.000	0.000	0.000
348	A	344	LYS	1	0.904	0.951	75.741	-0.018	-0.018	0.000	0.000	0.000	0.000
349	A	345	ARG	1	0.843	0.932	76.945	-0.023	-0.023	0.000	0.000	0.000	0.000
350	A	346	LEU	0	0.015	-0.005	79.819	0.000	0.000	0.000	0.000	0.000	0.000
351	A	347	ASP	-1	-0.859	-0.925	82.712	0.019	0.019	0.000	0.000	0.000	0.000
352	A	348	GLU	-1	-0.808	-0.909	78.448	0.023	0.023	0.000	0.000	0.000	0.000
353	A	349	ALA	0	-0.031	-0.022	78.796	0.000	0.000	0.000	0.000	0.000	0.000
354	A	350	LEU	0	-0.006	0.004	79.783	0.000	0.000	0.000	0.000	0.000	0.000
355	A	351	GLN	0	0.020	0.019	81.592	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	352	ASP	-1	-0.744	-0.869	76.186	0.024	0.024	0.000	0.000	0.000	0.000
357	A	353	TYR	0	-0.038	-0.058	76.916	0.000	0.000	0.000	0.000	0.000	0.000
358	A	354	ILE	0	0.043	0.012	80.657	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	355	PHE	0	0.016	0.015	79.468	0.000	0.000	0.000	0.000	0.000	0.000
360	A	356	CYS	0	-0.135	-0.071	78.064	0.000	0.000	0.000	0.000	0.000	0.000
361	A	357	LYS	1	0.894	0.951	79.226	-0.015	-0.015	0.000	0.000	0.000	0.000
362	A	358	GLU	-1	-0.947	-0.970	82.379	0.019	0.019	0.000	0.000	0.000	0.000
363	A	359	LYS	1	0.884	0.944	77.508	-0.022	-0.022	0.000	0.000	0.000	0.000
364	A	360	ASN	0	-0.100	-0.064	77.826	0.000	0.000	0.000	0.000	0.000	0.000
365	A	361	PRO	0	0.030	0.025	79.986	0.000	0.000	0.000	0.000	0.000	0.000
366	A	362	ASP	-1	-0.945	-0.945	81.515	0.012	0.012	0.000	0.000	0.000	0.000
367	A	363	ASP	-1	-0.790	-0.918	78.786	0.016	0.016	0.000	0.000	0.000	0.000
368	A	364	GLU	-1	-0.972	-0.963	79.975	0.010	0.010	0.000	0.000	0.000	0.000
369	A	365	VAL	0	-0.056	-0.035	77.743	0.000	0.000	0.000	0.000	0.000	0.000
370	A	366	ILE	0	-0.074	-0.039	79.911	0.000	0.000	0.000	0.000	0.000	0.000
371	A	367	GLU	-1	-0.849	-0.929	81.971	0.014	0.014	0.000	0.000	0.000	0.000
372	A	368	GLN	0	0.097	0.035	84.029	0.000	0.000	0.000	0.000	0.000	0.000
373	A	369	ARG	1	0.813	0.928	76.834	-0.016	-0.016	0.000	0.000	0.000	0.000
374	A	370	ILE	0	0.039	0.009	83.076	0.000	0.000	0.000	0.000	0.000	0.000
375	A	371	GLU	-1	-0.911	-0.947	85.343	0.011	0.011	0.000	0.000	0.000	0.000
376	A	372	TYR	0	-0.083	-0.045	81.622	0.000	0.000	0.000	0.000	0.000	0.000
377	A	373	VAL	0	0.012	-0.010	82.315	0.000	0.000	0.000	0.000	0.000	0.000
378	A	374	ASN	0	0.030	0.010	85.213	0.001	0.001	0.000	0.000	0.000	0.000
379	A	375	ARG	1	0.952	0.979	87.423	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	376	LEU	0	-0.011	0.017	83.254	0.000	0.000	0.000	0.000	0.000	0.000
381	A	377	ILE	0	0.007	0.002	86.160	0.000	0.000	0.000	0.000	0.000	0.000
382	A	378	GLU	-1	-0.920	-0.961	88.865	0.014	0.014	0.000	0.000	0.000	0.000
383	A	379	GLU	-1	-0.933	-0.975	88.605	0.013	0.013	0.000	0.000	0.000	0.000
384	A	380	ASN	0	-0.068	-0.057	86.951	0.000	0.000	0.000	0.000	0.000	0.000
385	A	381	LYS	1	0.966	0.992	90.052	-0.015	-0.015	0.000	0.000	0.000	0.000
386	A	382	GLU	-1	-0.788	-0.879	93.292	0.012	0.012	0.000	0.000	0.000	0.000
387	A	383	LYS	1	0.832	0.923	86.994	-0.015	-0.015	0.000	0.000	0.000	0.000
388	A	384	THR	0	-0.032	-0.005	91.568	0.000	0.000	0.000	0.000	0.000	0.000
389	A	385	ARG	1	0.812	0.902	93.702	-0.012	-0.012	0.000	0.000	0.000	0.000
390	A	386	LYS	1	0.919	0.972	96.045	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:HIS)