FMO DATABASE

FMODB ID: 9M4V2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6366454.885906
FMO2-HF: Nuclear repulsion	6207783.236535
FMO2-HF: Total energy	-158671.64937
FMO2-MP2: Total energy	-159131.089739

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.
2.835	4.86	-0.014	-1.053	-0.958	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 : -0.018 / q_NPA : -0.017

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	0.039	0.018	3.838	1.582	3.607	-0.014	-1.053	-0.958	0.003
4	A	0	MET	0	-0.054	-0.013	6.834	-0.773	-0.773	0.000	0.000	0.000	0.000
5	A	1	MET	0	0.018	0.010	10.322	0.176	0.176	0.000	0.000	0.000	0.000
6	A	2	ILE	0	-0.037	-0.021	13.205	-0.137	-0.137	0.000	0.000	0.000	0.000
7	A	3	GLN	0	0.011	0.002	16.358	0.090	0.090	0.000	0.000	0.000	0.000
8	A	4	ASP	-1	-0.771	-0.888	19.301	0.379	0.379	0.000	0.000	0.000	0.000
9	A	5	PRO	0	-0.040	-0.004	21.395	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	6	LEU	0	-0.001	-0.008	24.070	0.009	0.009	0.000	0.000	0.000	0.000
11	A	7	VAL	0	0.015	0.012	27.815	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	8	TYR	0	-0.059	-0.034	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	-0.791	-0.866	37.173	0.057	0.057	0.000	0.000	0.000	0.000
15	A	11	ILE	0	0.004	0.009	40.052	0.002	0.002	0.000	0.000	0.000	0.000
16	A	12	SER	0	-0.016	-0.028	43.290	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	13	ILE	0	-0.003	0.003	46.923	0.004	0.004	0.000	0.000	0.000	0.000
18	A	14	ASP	-1	-0.770	-0.869	49.541	0.053	0.053	0.000	0.000	0.000	0.000
19	A	15	LYS	1	0.867	0.924	49.861	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	16	LYS	1	0.966	0.998	51.154	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	17	PRO	0	0.008	0.022	47.536	0.004	0.004	0.000	0.000	0.000	0.000
22	A	18	ILE	0	-0.016	-0.010	45.723	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	19	GLY	0	0.037	-0.010	43.880	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	20	ARG	1	0.753	0.867	36.756	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	21	ILE	0	-0.018	0.002	35.472	0.000	0.000	0.000	0.000	0.000	0.000
26	A	22	VAL	0	-0.027	-0.016	31.650	0.000	0.000	0.000	0.000	0.000	0.000
27	A	23	CYS	0	-0.012	0.007	30.539	0.003	0.003	0.000	0.000	0.000	0.000
28	A	24	LYS	1	0.872	0.934	23.606	-0.258	-0.258	0.000	0.000	0.000	0.000
29	A	25	LEU	0	-0.008	-0.007	24.458	0.007	0.007	0.000	0.000	0.000	0.000
30	A	26	PHE	0	-0.037	-0.022	21.917	0.010	0.010	0.000	0.000	0.000	0.000
31	A	27	ARG	1	0.907	0.940	15.819	-0.475	-0.475	0.000	0.000	0.000	0.000
32	A	28	GLU	-1	-0.903	-0.963	13.417	1.015	1.015	0.000	0.000	0.000	0.000
33	A	29	LYS	1	0.873	0.944	16.604	-0.372	-0.372	0.000	0.000	0.000	0.000
34	A	30	ALA	0	0.030	0.019	19.065	0.004	0.004	0.000	0.000	0.000	0.000
35	A	31	PRO	0	0.008	0.033	16.580	-0.065	-0.065	0.000	0.000	0.000	0.000
36	A	32	LYS	1	0.874	0.916	19.106	-0.668	-0.668	0.000	0.000	0.000	0.000
37	A	33	THR	0	-0.018	-0.033	21.752	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	34	THR	0	-0.051	-0.030	21.635	-0.055	-0.055	0.000	0.000	0.000	0.000
39	A	35	GLU	-1	-0.907	-0.948	20.760	0.276	0.276	0.000	0.000	0.000	0.000
40	A	36	ASN	0	0.043	0.012	23.472	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	37	PHE	0	0.042	0.014	26.832	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	38	TYR	0	0.023	0.005	24.845	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	39	LYS	1	0.855	0.901	25.260	-0.159	-0.159	0.000	0.000	0.000	0.000
44	A	40	LEU	0	-0.007	0.021	28.465	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	41	CYS	0	-0.048	-0.034	30.770	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	42	ALA	0	-0.050	-0.019	29.479	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	43	GLY	0	-0.024	-0.001	31.554	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	44	ASP	-1	-0.859	-0.915	28.790	0.091	0.091	0.000	0.000	0.000	0.000
49	A	45	VAL	0	0.024	0.016	28.679	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	46	LYS	1	0.906	0.949	31.393	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	47	SER	0	0.020	0.011	33.911	0.014	0.014	0.000	0.000	0.000	0.000
52	A	48	PRO	0	-0.009	0.005	34.473	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	49	LEU	0	0.060	0.023	37.035	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	50	LYS	1	0.921	0.955	40.190	-0.066	-0.066	0.000	0.000	0.000	0.000
55	A	51	ASP	-1	-0.862	-0.928	40.746	0.061	0.061	0.000	0.000	0.000	0.000
56	A	52	GLN	0	-0.057	-0.022	40.883	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	53	GLN	0	-0.010	-0.018	40.142	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	54	TYR	0	-0.006	0.002	34.221	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	55	LEU	0	0.002	0.013	32.470	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	56	SER	0	0.015	-0.007	34.487	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	57	TYR	0	-0.006	-0.018	32.209	0.001	0.001	0.000	0.000	0.000	0.000
62	A	58	LYS	1	0.817	0.909	37.249	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	59	GLY	0	-0.032	-0.018	39.888	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	60	ASN	0	-0.028	-0.017	39.965	0.004	0.004	0.000	0.000	0.000	0.000
65	A	61	GLY	0	0.011	0.005	42.026	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	62	PHE	0	-0.001	-0.016	38.660	0.006	0.006	0.000	0.000	0.000	0.000
67	A	63	HIS	0	-0.017	-0.002	40.331	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	64	ARG	1	0.896	0.951	43.342	-0.119	-0.119	0.000	0.000	0.000	0.000
69	A	65	VAL	0	-0.022	-0.006	43.406	0.007	0.007	0.000	0.000	0.000	0.000
70	A	66	VAL	0	-0.020	-0.008	44.362	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	67	LYS	1	0.949	0.968	44.743	-0.084	-0.084	0.000	0.000	0.000	0.000
72	A	68	ASN	0	-0.039	-0.024	44.806	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	69	PHE	0	0.009	0.011	39.194	0.006	0.006	0.000	0.000	0.000	0.000
74	A	70	MET	0	-0.023	0.003	39.011	0.011	0.011	0.000	0.000	0.000	0.000
75	A	71	ILE	0	-0.012	0.013	39.588	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	72	GLN	0	0.012	-0.006	38.747	0.007	0.007	0.000	0.000	0.000	0.000
77	A	73	ALA	0	0.014	0.006	38.397	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	74	GLY	0	0.076	0.027	36.880	0.011	0.011	0.000	0.000	0.000	0.000
79	A	75	ASP	-1	-0.701	-0.828	37.477	0.125	0.125	0.000	0.000	0.000	0.000
80	A	76	ILE	0	-0.065	-0.038	35.466	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	77	VAL	0	-0.051	0.006	39.041	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	78	PHE	0	-0.025	-0.029	41.480	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	79	GLY	0	0.009	0.017	43.227	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	80	THR	0	-0.005	0.004	41.406	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	81	GLN	0	-0.065	-0.037	44.581	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	82	LYS	1	0.862	0.924	47.405	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	83	ASP	-1	-0.846	-0.914	51.092	0.054	0.054	0.000	0.000	0.000	0.000
88	A	84	SER	0	-0.016	-0.020	51.732	0.002	0.002	0.000	0.000	0.000	0.000
89	A	85	SER	0	-0.028	0.040	52.768	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	86	SER	0	0.067	0.020	49.284	0.001	0.001	0.000	0.000	0.000	0.000
91	A	87	SER	0	0.016	-0.009	50.811	0.002	0.002	0.000	0.000	0.000	0.000
92	A	88	SER	0	0.020	-0.012	47.411	0.003	0.003	0.000	0.000	0.000	0.000
93	A	89	VAL	0	-0.028	0.005	45.167	0.006	0.006	0.000	0.000	0.000	0.000
94	A	90	GLY	0	0.008	-0.006	42.978	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	91	LYS	1	0.842	0.920	42.590	-0.097	-0.097	0.000	0.000	0.000	0.000
96	A	92	GLY	0	0.043	0.031	41.004	0.003	0.003	0.000	0.000	0.000	0.000
97	A	93	GLY	0	-0.003	-0.006	37.055	0.003	0.003	0.000	0.000	0.000	0.000
98	A	94	CYS	0	-0.023	-0.013	34.105	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	95	SER	0	-0.044	-0.015	29.480	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	96	ILE	0	-0.042	-0.039	25.250	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	97	TYR	0	-0.094	-0.064	23.563	0.007	0.007	0.000	0.000	0.000	0.000
102	A	98	ALA	0	0.031	0.046	28.409	0.000	0.000	0.000	0.000	0.000	0.000
103	A	99	ASP	-1	-0.872	-0.934	31.655	0.149	0.149	0.000	0.000	0.000	0.000
104	A	100	LYS	1	0.885	0.907	33.473	-0.077	-0.077	0.000	0.000	0.000	0.000
105	A	101	GLU	-1	-0.843	-0.899	35.915	0.089	0.089	0.000	0.000	0.000	0.000
106	A	102	GLU	-1	-0.798	-0.879	34.104	0.180	0.180	0.000	0.000	0.000	0.000
107	A	103	VAL	0	-0.051	-0.025	36.946	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	104	LYS	1	0.720	0.849	39.456	-0.096	-0.096	0.000	0.000	0.000	0.000
109	A	105	THR	0	-0.069	-0.045	39.161	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	106	ASP	-1	-0.905	-0.961	39.979	0.136	0.136	0.000	0.000	0.000	0.000
111	A	107	ASP	-1	-0.920	-0.962	41.819	0.091	0.091	0.000	0.000	0.000	0.000
112	A	108	GLU	-1	-0.998	-0.997	44.986	0.099	0.099	0.000	0.000	0.000	0.000
113	A	109	SER	0	-0.033	0.015	39.042	0.002	0.002	0.000	0.000	0.000	0.000
114	A	110	PHE	0	0.000	-0.019	41.506	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	111	CYS	0	-0.072	-0.021	36.783	0.001	0.001	0.000	0.000	0.000	0.000
116	A	112	TYR	0	0.047	0.022	35.528	0.005	0.005	0.000	0.000	0.000	0.000
117	A	113	GLY	0	0.036	-0.010	31.304	0.004	0.004	0.000	0.000	0.000	0.000
118	A	114	ASN	0	-0.062	-0.013	30.152	0.017	0.017	0.000	0.000	0.000	0.000
119	A	115	PHE	0	-0.019	-0.006	25.369	0.007	0.007	0.000	0.000	0.000	0.000
120	A	116	GLU	-1	-0.804	-0.905	22.077	0.481	0.481	0.000	0.000	0.000	0.000
121	A	117	ASP	-1	-0.826	-0.906	25.544	0.323	0.323	0.000	0.000	0.000	0.000
122	A	118	GLU	-1	-0.797	-0.880	20.567	0.597	0.597	0.000	0.000	0.000	0.000
123	A	119	ASN	0	-0.064	-0.052	22.118	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	120	LEU	0	0.010	0.010	23.560	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	121	GLY	0	0.021	0.016	26.967	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	122	GLU	-1	-0.935	-0.984	27.991	0.288	0.288	0.000	0.000	0.000	0.000
127	A	123	PHE	0	-0.020	-0.028	31.016	0.002	0.002	0.000	0.000	0.000	0.000
128	A	124	VAL	0	-0.025	-0.012	32.482	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	125	GLU	-1	-0.861	-0.932	32.481	0.157	0.157	0.000	0.000	0.000	0.000
130	A	126	PRO	0	-0.008	0.001	34.928	0.007	0.007	0.000	0.000	0.000	0.000
131	A	127	PHE	0	-0.055	-0.046	35.021	0.002	0.002	0.000	0.000	0.000	0.000
132	A	128	THR	0	-0.005	0.005	30.237	0.012	0.012	0.000	0.000	0.000	0.000
133	A	129	LEU	0	-0.044	-0.029	29.964	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	130	GLY	0	0.037	0.008	29.813	0.025	0.025	0.000	0.000	0.000	0.000
135	A	131	MET	0	-0.050	-0.008	28.882	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	132	ALA	0	-0.006	0.004	31.733	0.002	0.002	0.000	0.000	0.000	0.000
137	A	133	ASN	0	-0.006	-0.012	32.028	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	134	LEU	0	0.001	-0.017	34.985	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	135	GLY	0	-0.011	0.007	36.500	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	136	SER	0	-0.041	-0.020	34.781	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	137	PRO	0	-0.018	-0.011	29.965	0.001	0.001	0.000	0.000	0.000	0.000
142	A	138	ASN	0	-0.031	-0.016	26.957	0.012	0.012	0.000	0.000	0.000	0.000
143	A	139	THR	0	0.014	0.009	29.597	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	140	ASN	0	-0.039	-0.021	28.201	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	141	ASN	0	0.099	0.039	30.773	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	142	SER	0	0.023	-0.011	31.334	0.007	0.007	0.000	0.000	0.000	0.000
147	A	143	GLN	0	-0.021	-0.006	33.684	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	144	PHE	0	-0.026	-0.009	32.995	0.015	0.015	0.000	0.000	0.000	0.000
149	A	145	PHE	0	0.007	-0.005	33.874	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	146	ILE	0	-0.021	-0.005	34.379	0.012	0.012	0.000	0.000	0.000	0.000
151	A	147	THR	0	0.018	0.005	35.111	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	148	THR	0	-0.057	-0.047	37.442	0.000	0.000	0.000	0.000	0.000	0.000
153	A	149	TYR	0	0.008	0.000	39.289	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	150	ALA	0	0.050	0.058	37.753	0.009	0.009	0.000	0.000	0.000	0.000
155	A	151	ALA	0	-0.044	-0.045	37.258	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	152	PRO	0	0.077	0.033	36.702	0.010	0.010	0.000	0.000	0.000	0.000
157	A	153	HIS	0	-0.014	0.002	37.207	0.011	0.011	0.000	0.000	0.000	0.000
158	A	154	LEU	0	-0.014	-0.009	35.116	0.002	0.002	0.000	0.000	0.000	0.000
159	A	155	ASN	0	0.039	0.018	32.955	0.013	0.013	0.000	0.000	0.000	0.000
160	A	156	GLY	0	-0.003	0.006	30.029	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	157	LYS	1	0.847	0.928	30.907	-0.195	-0.195	0.000	0.000	0.000	0.000
162	A	158	HIS	0	-0.020	-0.003	31.312	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	159	SER	0	0.044	0.025	26.273	0.010	0.010	0.000	0.000	0.000	0.000
164	A	160	ILE	0	0.011	0.034	26.657	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	161	PHE	0	0.000	-0.013	24.939	0.038	0.038	0.000	0.000	0.000	0.000
166	A	162	GLY	0	0.032	0.011	25.596	0.005	0.005	0.000	0.000	0.000	0.000
167	A	163	GLN	0	0.012	0.023	27.232	0.007	0.007	0.000	0.000	0.000	0.000
168	A	164	VAL	0	0.018	0.005	30.265	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	165	VAL	0	-0.079	-0.034	29.555	0.001	0.001	0.000	0.000	0.000	0.000
170	A	166	HIS	0	0.012	0.001	32.881	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	167	GLY	0	0.087	0.031	36.132	0.005	0.005	0.000	0.000	0.000	0.000
172	A	168	LYS	1	0.876	0.941	36.135	-0.105	-0.105	0.000	0.000	0.000	0.000
173	A	169	SER	0	0.032	0.011	39.528	0.002	0.002	0.000	0.000	0.000	0.000
174	A	170	VAL	0	-0.006	0.007	41.288	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	171	VAL	0	0.021	0.011	38.051	0.000	0.000	0.000	0.000	0.000	0.000
176	A	172	ARG	1	0.793	0.857	41.475	-0.105	-0.105	0.000	0.000	0.000	0.000
177	A	173	THR	0	-0.073	-0.039	44.428	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	174	ILE	0	0.018	0.006	41.853	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	175	GLU	-1	-0.758	-0.857	43.913	0.105	0.105	0.000	0.000	0.000	0.000
180	A	176	ASN	0	-0.087	-0.065	45.699	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	177	CYS	0	-0.070	0.001	48.617	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	178	ARG	1	0.947	0.965	50.586	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	179	VAL	0	-0.007	0.010	49.185	0.000	0.000	0.000	0.000	0.000	0.000
184	A	180	ASP	-1	-0.779	-0.881	52.404	0.080	0.080	0.000	0.000	0.000	0.000
185	A	181	SER	0	-0.073	-0.055	52.861	0.002	0.002	0.000	0.000	0.000	0.000
186	A	182	ASP	-1	-0.908	-0.942	50.459	0.094	0.094	0.000	0.000	0.000	0.000
187	A	183	GLY	0	-0.035	-0.014	48.275	0.006	0.006	0.000	0.000	0.000	0.000
188	A	184	VAL	0	0.033	0.013	48.036	0.004	0.004	0.000	0.000	0.000	0.000
189	A	185	PRO	0	-0.073	-0.035	47.333	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	186	GLU	-1	-0.940	-0.971	50.506	0.063	0.063	0.000	0.000	0.000	0.000
191	A	187	SER	0	-0.074	-0.046	52.089	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	188	ASP	-1	-0.855	-0.909	49.464	0.072	0.072	0.000	0.000	0.000	0.000
193	A	189	VAL	0	-0.011	-0.010	44.667	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	190	ARG	1	0.730	0.825	44.434	-0.071	-0.071	0.000	0.000	0.000	0.000
195	A	191	ILE	0	0.069	0.033	37.736	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	192	SER	0	-0.033	-0.018	41.553	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	193	ASP	-1	-0.829	-0.928	39.824	0.045	0.045	0.000	0.000	0.000	0.000
198	A	194	CYS	0	-0.063	-0.004	35.163	0.007	0.007	0.000	0.000	0.000	0.000
199	A	195	GLY	0	0.047	0.039	33.191	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	196	VAL	0	0.005	0.004	27.789	0.012	0.012	0.000	0.000	0.000	0.000
201	A	197	TRP	0	0.000	-0.019	30.107	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	198	GLU	-1	-0.760	-0.874	29.755	0.007	0.007	0.000	0.000	0.000	0.000
203	A	199	LYS	1	0.903	0.943	29.615	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	200	THR	0	-0.094	-0.068	33.536	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	201	MET	0	-0.033	0.002	34.426	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	202	GLY	0	0.016	0.021	36.992	0.001	0.001	0.000	0.000	0.000	0.000
207	A	203	VAL	0	0.006	-0.005	37.016	0.006	0.006	0.000	0.000	0.000	0.000
208	A	204	PRO	0	0.007	0.021	39.674	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	205	LEU	0	-0.016	-0.013	42.806	0.007	0.007	0.000	0.000	0.000	0.000
210	A	206	TYR	0	0.011	0.000	45.380	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	207	ASN	0	-0.057	-0.028	47.880	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	208	ALA	0	0.037	0.010	47.770	0.001	0.001	0.000	0.000	0.000	0.000
213	A	209	SER	0	0.020	0.009	48.323	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	210	ASN	0	-0.004	-0.008	41.803	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	211	ASP	-1	-0.836	-0.916	43.769	0.016	0.016	0.000	0.000	0.000	0.000
216	A	212	GLN	0	0.062	0.038	38.931	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	213	ILE	0	-0.071	-0.035	44.647	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	214	GLY	0	-0.013	-0.023	47.881	0.003	0.003	0.000	0.000	0.000	0.000
219	A	215	GLY	0	0.015	0.028	44.665	0.000	0.000	0.000	0.000	0.000	0.000
220	A	216	ASP	-1	-0.790	-0.872	44.838	0.045	0.045	0.000	0.000	0.000	0.000
221	A	217	VAL	0	-0.018	-0.017	40.060	0.000	0.000	0.000	0.000	0.000	0.000
222	A	218	TYR	0	-0.034	-0.003	40.704	0.006	0.006	0.000	0.000	0.000	0.000
223	A	219	GLU	-1	-0.798	-0.884	38.751	0.083	0.083	0.000	0.000	0.000	0.000
224	A	220	GLU	-1	-0.902	-0.940	42.570	0.048	0.048	0.000	0.000	0.000	0.000
225	A	221	TYR	0	0.018	-0.007	44.118	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	222	PRO	0	-0.004	-0.003	44.217	0.003	0.003	0.000	0.000	0.000	0.000
227	A	223	ASP	-1	-0.884	-0.929	44.483	0.095	0.095	0.000	0.000	0.000	0.000
228	A	224	ASP	-1	-0.760	-0.854	40.547	0.107	0.107	0.000	0.000	0.000	0.000
229	A	225	ASP	-1	-0.782	-0.873	39.601	0.074	0.074	0.000	0.000	0.000	0.000
230	A	226	THR	0	0.037	0.013	35.735	0.003	0.003	0.000	0.000	0.000	0.000
231	A	227	HIS	1	0.715	0.831	37.522	-0.065	-0.065	0.000	0.000	0.000	0.000
232	A	228	PHE	0	-0.046	-0.020	39.552	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	229	GLY	0	0.041	0.031	41.602	0.005	0.005	0.000	0.000	0.000	0.000
234	A	230	ASP	-1	-0.888	-0.949	42.622	0.083	0.083	0.000	0.000	0.000	0.000
235	A	231	ASP	-1	-0.908	-0.953	45.368	0.070	0.070	0.000	0.000	0.000	0.000
236	A	232	ASP	-1	-0.904	-0.947	44.843	0.050	0.050	0.000	0.000	0.000	0.000
237	A	233	PHE	0	0.056	0.007	47.116	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	234	GLY	0	-0.052	-0.034	49.796	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	235	LYS	1	0.942	0.974	42.697	-0.051	-0.051	0.000	0.000	0.000	0.000
240	A	236	ALA	0	0.044	0.044	47.128	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	237	LEU	0	-0.050	-0.019	48.600	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	238	GLU	-1	-0.952	-0.981	46.155	0.031	0.031	0.000	0.000	0.000	0.000
243	A	239	ALA	0	0.025	0.021	46.458	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	240	ALA	0	0.041	0.021	48.175	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	241	ASN	0	-0.032	-0.034	51.489	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	242	ILE	0	0.014	0.022	46.606	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	243	ILE	0	0.003	0.014	47.448	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	244	LYS	1	0.810	0.901	50.583	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	245	GLU	-1	-0.886	-0.952	52.793	0.014	0.014	0.000	0.000	0.000	0.000
250	A	246	SER	0	-0.038	-0.021	49.317	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	247	GLY	0	0.059	0.021	51.845	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	248	THR	0	0.000	0.002	54.606	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	249	LEU	0	-0.052	-0.022	51.881	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	250	LEU	0	-0.014	0.003	51.030	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	251	PHE	0	0.010	-0.005	55.165	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	252	LYS	1	0.895	0.939	58.253	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	253	LYS	1	0.909	0.973	51.183	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	254	LYS	1	0.919	0.959	58.103	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	255	ASP	-1	-0.791	-0.858	53.502	0.019	0.019	0.000	0.000	0.000	0.000
260	A	256	TYR	0	0.023	-0.020	56.673	0.001	0.001	0.000	0.000	0.000	0.000
261	A	257	SER	0	0.034	0.029	55.428	0.001	0.001	0.000	0.000	0.000	0.000
262	A	258	ASN	0	0.017	-0.023	51.138	0.006	0.006	0.000	0.000	0.000	0.000
263	A	259	ALA	0	-0.006	0.009	53.419	0.002	0.002	0.000	0.000	0.000	0.000
264	A	260	PHE	0	-0.011	-0.010	55.842	0.002	0.002	0.000	0.000	0.000	0.000
265	A	261	PHE	0	-0.024	-0.006	51.531	0.002	0.002	0.000	0.000	0.000	0.000
266	A	262	LYS	1	0.796	0.887	47.079	-0.032	-0.032	0.000	0.000	0.000	0.000
267	A	263	TYR	0	0.000	-0.026	52.535	0.001	0.001	0.000	0.000	0.000	0.000
268	A	264	ARG	1	0.835	0.913	50.858	-0.046	-0.046	0.000	0.000	0.000	0.000
269	A	265	LYS	1	0.806	0.901	45.140	-0.047	-0.047	0.000	0.000	0.000	0.000
270	A	266	SER	0	-0.014	-0.016	51.399	0.002	0.002	0.000	0.000	0.000	0.000
271	A	267	LEU	0	-0.016	-0.018	52.935	0.001	0.001	0.000	0.000	0.000	0.000
272	A	268	ASN	0	-0.016	-0.016	51.116	0.000	0.000	0.000	0.000	0.000	0.000
273	A	269	TYR	0	0.028	0.001	44.908	0.002	0.002	0.000	0.000	0.000	0.000
274	A	270	ILE	0	-0.062	-0.033	50.910	0.001	0.001	0.000	0.000	0.000	0.000
275	A	271	ASN	0	-0.042	-0.044	54.229	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	272	GLU	-1	-0.902	-0.928	48.292	0.071	0.071	0.000	0.000	0.000	0.000
277	A	273	TYR	0	0.016	-0.017	44.944	0.000	0.000	0.000	0.000	0.000	0.000
278	A	274	MET	0	-0.093	-0.030	51.308	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	275	PRO	0	0.012	0.029	54.136	0.001	0.001	0.000	0.000	0.000	0.000
280	A	276	GLU	-1	-0.828	-0.921	55.695	0.046	0.046	0.000	0.000	0.000	0.000
281	A	277	PRO	0	-0.067	-0.046	58.965	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	278	ASP	-1	-0.959	-0.990	60.628	0.045	0.045	0.000	0.000	0.000	0.000
283	A	279	VAL	0	-0.019	0.008	54.447	0.001	0.001	0.000	0.000	0.000	0.000
284	A	280	ASP	-1	-0.822	-0.928	54.657	0.040	0.040	0.000	0.000	0.000	0.000
285	A	281	LYS	1	0.979	1.002	57.341	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	282	GLU	-1	-0.917	-0.962	58.768	0.026	0.026	0.000	0.000	0.000	0.000
287	A	283	ARG	1	0.943	0.966	52.561	-0.040	-0.040	0.000	0.000	0.000	0.000
288	A	284	ASN	0	-0.047	-0.008	57.388	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	285	ILE	0	0.050	0.008	59.254	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	286	GLN	0	-0.049	-0.028	56.896	0.000	0.000	0.000	0.000	0.000	0.000
291	A	287	PHE	0	0.052	0.010	51.892	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	288	ILE	0	0.016	0.020	58.007	0.000	0.000	0.000	0.000	0.000	0.000
293	A	289	ASN	0	-0.047	-0.048	61.551	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	290	LEU	0	-0.054	-0.015	55.001	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	291	LYS	1	0.964	0.986	59.304	-0.042	-0.042	0.000	0.000	0.000	0.000
296	A	292	MET	0	0.002	0.006	60.386	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	293	LYS	1	0.938	0.964	61.146	-0.022	-0.022	0.000	0.000	0.000	0.000
298	A	294	ILE	0	-0.003	0.011	56.408	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	295	TYR	0	0.058	0.019	60.310	0.000	0.000	0.000	0.000	0.000	0.000
300	A	296	LEU	0	-0.020	-0.002	63.059	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	297	ASN	0	-0.071	-0.027	59.604	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	298	LEU	0	-0.004	0.009	58.157	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	299	SER	0	-0.024	-0.018	61.994	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	300	LEU	0	-0.035	-0.016	64.908	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	301	VAL	0	-0.022	-0.021	59.669	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	302	LEU	0	-0.006	-0.002	60.510	0.000	0.000	0.000	0.000	0.000	0.000
307	A	303	PHE	0	0.008	0.013	63.698	0.000	0.000	0.000	0.000	0.000	0.000
308	A	304	ASN	0	-0.067	-0.034	64.081	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	305	LEU	0	-0.071	-0.028	59.579	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	306	GLU	-1	-0.816	-0.865	63.814	0.017	0.017	0.000	0.000	0.000	0.000
311	A	307	ARG	1	0.823	0.915	58.276	-0.032	-0.032	0.000	0.000	0.000	0.000
312	A	308	TYR	0	-0.039	-0.082	65.590	0.000	0.000	0.000	0.000	0.000	0.000
313	A	309	ASP	-1	-0.811	-0.901	66.732	0.027	0.027	0.000	0.000	0.000	0.000
314	A	310	ASP	-1	-0.791	-0.874	62.184	0.034	0.034	0.000	0.000	0.000	0.000
315	A	311	ALA	0	-0.022	-0.006	64.900	0.001	0.001	0.000	0.000	0.000	0.000
316	A	312	ILE	0	0.001	-0.013	66.657	0.000	0.000	0.000	0.000	0.000	0.000
317	A	313	MET	0	-0.003	0.037	61.862	0.001	0.001	0.000	0.000	0.000	0.000
318	A	314	TYR	0	0.029	-0.001	59.049	0.000	0.000	0.000	0.000	0.000	0.000
319	A	315	ALA	0	-0.009	-0.009	65.183	0.000	0.000	0.000	0.000	0.000	0.000
320	A	316	THR	0	-0.008	-0.017	68.477	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	317	TYR	0	0.015	0.004	62.498	0.001	0.001	0.000	0.000	0.000	0.000
322	A	318	LEU	0	-0.049	-0.017	66.210	0.000	0.000	0.000	0.000	0.000	0.000
323	A	319	LEU	0	-0.070	-0.051	67.552	0.000	0.000	0.000	0.000	0.000	0.000
324	A	320	GLU	-1	-0.943	-0.962	69.125	0.032	0.032	0.000	0.000	0.000	0.000
325	A	321	MET	0	-0.081	-0.017	63.979	0.001	0.001	0.000	0.000	0.000	0.000
326	A	322	ASP	-1	-0.857	-0.921	68.744	0.030	0.030	0.000	0.000	0.000	0.000
327	A	323	ASN	0	-0.097	-0.062	69.590	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	324	VAL	0	0.024	0.028	69.004	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	325	PRO	0	0.040	0.019	69.599	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	326	ASN	0	0.053	0.022	72.554	0.001	0.001	0.000	0.000	0.000	0.000
331	A	327	ARG	1	0.875	0.945	72.877	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	328	ASP	-1	-0.831	-0.919	68.936	0.018	0.018	0.000	0.000	0.000	0.000
333	A	329	GLN	0	0.048	0.008	71.039	0.000	0.000	0.000	0.000	0.000	0.000
334	A	330	ALA	0	0.007	0.008	73.406	0.000	0.000	0.000	0.000	0.000	0.000
335	A	331	LYS	1	0.830	0.903	68.205	-0.017	-0.017	0.000	0.000	0.000	0.000
336	A	332	ALA	0	0.024	0.019	70.394	0.000	0.000	0.000	0.000	0.000	0.000
337	A	333	TYR	0	0.037	0.014	71.428	0.000	0.000	0.000	0.000	0.000	0.000
338	A	334	TYR	0	0.035	0.028	73.258	0.000	0.000	0.000	0.000	0.000	0.000
339	A	335	ARG	1	0.864	0.922	66.118	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	336	ARG	1	0.840	0.888	71.870	-0.024	-0.024	0.000	0.000	0.000	0.000
341	A	337	GLY	0	0.061	0.028	72.787	0.000	0.000	0.000	0.000	0.000	0.000
342	A	338	ASN	0	-0.007	0.000	72.511	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	339	SER	0	-0.008	-0.002	70.686	0.000	0.000	0.000	0.000	0.000	0.000
344	A	340	TYR	0	0.021	0.008	72.818	0.000	0.000	0.000	0.000	0.000	0.000
345	A	341	LEU	0	-0.020	0.001	75.836	0.000	0.000	0.000	0.000	0.000	0.000
346	A	342	LYS	1	0.842	0.925	71.783	-0.016	-0.016	0.000	0.000	0.000	0.000
347	A	343	LYS	1	0.827	0.908	70.729	-0.025	-0.025	0.000	0.000	0.000	0.000
348	A	344	LYS	1	0.907	0.954	75.741	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	345	ARG	1	0.824	0.914	77.076	-0.020	-0.020	0.000	0.000	0.000	0.000
350	A	346	LEU	0	0.017	-0.003	79.840	0.000	0.000	0.000	0.000	0.000	0.000
351	A	347	ASP	-1	-0.874	-0.940	82.734	0.017	0.017	0.000	0.000	0.000	0.000
352	A	348	GLU	-1	-0.779	-0.883	78.483	0.021	0.021	0.000	0.000	0.000	0.000
353	A	349	ALA	0	-0.029	-0.018	78.821	0.000	0.000	0.000	0.000	0.000	0.000
354	A	350	LEU	0	-0.016	-0.001	79.807	0.000	0.000	0.000	0.000	0.000	0.000
355	A	351	GLN	0	0.004	0.009	81.648	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	352	ASP	-1	-0.725	-0.841	76.121	0.021	0.021	0.000	0.000	0.000	0.000
357	A	353	TYR	0	-0.030	-0.049	76.889	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	354	ILE	0	0.014	-0.002	80.681	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	355	PHE	0	0.007	0.011	79.463	0.000	0.000	0.000	0.000	0.000	0.000
360	A	356	CYS	0	-0.095	-0.046	77.800	0.000	0.000	0.000	0.000	0.000	0.000
361	A	357	LYS	1	0.814	0.893	79.251	-0.012	-0.012	0.000	0.000	0.000	0.000
362	A	358	GLU	-1	-0.902	-0.945	82.236	0.017	0.017	0.000	0.000	0.000	0.000
363	A	359	LYS	1	0.824	0.913	77.735	-0.018	-0.018	0.000	0.000	0.000	0.000
364	A	360	ASN	0	-0.076	-0.060	77.860	0.000	0.000	0.000	0.000	0.000	0.000
365	A	361	PRO	0	0.024	0.020	80.011	0.000	0.000	0.000	0.000	0.000	0.000
366	A	362	ASP	-1	-0.924	-0.941	81.546	0.009	0.009	0.000	0.000	0.000	0.000
367	A	363	ASP	-1	-0.769	-0.907	78.608	0.012	0.012	0.000	0.000	0.000	0.000
368	A	364	GLU	-1	-0.960	-0.955	80.000	0.006	0.006	0.000	0.000	0.000	0.000
369	A	365	VAL	0	-0.051	-0.029	77.711	0.000	0.000	0.000	0.000	0.000	0.000
370	A	366	ILE	0	-0.043	-0.024	79.666	0.000	0.000	0.000	0.000	0.000	0.000
371	A	367	GLU	-1	-0.762	-0.864	81.996	0.011	0.011	0.000	0.000	0.000	0.000
372	A	368	GLN	0	0.096	0.037	84.056	0.000	0.000	0.000	0.000	0.000	0.000
373	A	369	ARG	1	0.831	0.932	76.878	-0.012	-0.012	0.000	0.000	0.000	0.000
374	A	370	ILE	0	0.037	0.011	83.101	0.000	0.000	0.000	0.000	0.000	0.000
375	A	371	GLU	-1	-0.940	-0.962	85.367	0.008	0.008	0.000	0.000	0.000	0.000
376	A	372	TYR	0	-0.066	-0.037	81.210	0.000	0.000	0.000	0.000	0.000	0.000
377	A	373	VAL	0	0.013	-0.008	82.202	0.000	0.000	0.000	0.000	0.000	0.000
378	A	374	ASN	0	0.030	0.007	85.237	0.001	0.001	0.000	0.000	0.000	0.000
379	A	375	ARG	1	0.915	0.959	87.304	-0.009	-0.009	0.000	0.000	0.000	0.000
380	A	376	LEU	0	0.003	0.024	83.260	0.000	0.000	0.000	0.000	0.000	0.000
381	A	377	ILE	0	0.006	0.001	86.041	0.000	0.000	0.000	0.000	0.000	0.000
382	A	378	GLU	-1	-0.840	-0.900	88.888	0.012	0.012	0.000	0.000	0.000	0.000
383	A	379	GLU	-1	-0.932	-0.973	88.495	0.010	0.010	0.000	0.000	0.000	0.000
384	A	380	ASN	0	-0.030	-0.036	86.388	0.000	0.000	0.000	0.000	0.000	0.000
385	A	381	LYS	1	0.884	0.943	90.052	-0.013	-0.013	0.000	0.000	0.000	0.000
386	A	382	GLU	-1	-0.761	-0.843	93.292	0.010	0.010	0.000	0.000	0.000	0.000
387	A	383	LYS	1	0.818	0.915	87.244	-0.013	-0.013	0.000	0.000	0.000	0.000
388	A	384	THR	0	-0.030	-0.018	91.882	0.000	0.000	0.000	0.000	0.000	0.000
389	A	385	ARG	1	0.826	0.900	93.702	-0.010	-0.010	0.000	0.000	0.000	0.000
390	A	386	LYS	1	0.842	0.921	95.970	-0.010	-0.010	0.000	0.000	0.000	0.000

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