FMO DATABASE

FMODB ID: M9V1Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6380405.860173
FMO2-HF: Nuclear repulsion	6221733.440476
FMO2-HF: Total energy	-158672.419697
FMO2-MP2: Total energy	-159131.921523

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.
3.492	5.171	-0.011	-0.852	-0.816	0.002

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 : -0.011 / q_NPA : -0.015

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	0.004	-0.001	3.878	2.412	4.091	-0.011	-0.852	-0.816	0.002
4	A	0	MET	0	-0.059	-0.015	7.163	-0.927	-0.927	0.000	0.000	0.000	0.000
5	A	1	MET	0	0.005	0.004	10.574	0.142	0.142	0.000	0.000	0.000	0.000
6	A	2	ILE	0	-0.006	-0.005	13.272	-0.151	-0.151	0.000	0.000	0.000	0.000
7	A	3	GLN	0	0.001	-0.005	16.404	0.093	0.093	0.000	0.000	0.000	0.000
8	A	4	ASP	-1	-0.788	-0.902	19.531	0.341	0.341	0.000	0.000	0.000	0.000
9	A	5	PRO	0	-0.057	-0.012	21.349	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	6	LEU	0	0.006	-0.008	24.013	0.012	0.012	0.000	0.000	0.000	0.000
11	A	7	VAL	0	0.021	0.007	27.769	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	8	TYR	0	-0.068	-0.029	30.667	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	9	LEU	0	0.043	0.017	34.461	0.003	0.003	0.000	0.000	0.000	0.000
14	A	10	ASP	-1	-0.807	-0.868	37.433	0.033	0.033	0.000	0.000	0.000	0.000
15	A	11	ILE	0	-0.007	-0.003	40.153	0.002	0.002	0.000	0.000	0.000	0.000
16	A	12	SER	0	-0.008	-0.026	43.439	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	13	ILE	0	0.010	0.007	47.053	0.005	0.005	0.000	0.000	0.000	0.000
18	A	14	ASP	-1	-0.793	-0.867	49.784	0.044	0.044	0.000	0.000	0.000	0.000
19	A	15	LYS	1	0.892	0.935	50.005	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	16	LYS	1	0.970	1.006	51.212	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	17	PRO	0	0.011	0.016	47.750	0.004	0.004	0.000	0.000	0.000	0.000
22	A	18	ILE	0	-0.033	-0.022	46.141	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	19	GLY	0	0.029	-0.011	44.195	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	20	ARG	1	0.731	0.849	36.957	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	21	ILE	0	0.001	0.013	35.737	0.000	0.000	0.000	0.000	0.000	0.000
26	A	22	VAL	0	-0.017	-0.018	32.144	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	23	CYS	0	-0.006	0.010	30.742	0.004	0.004	0.000	0.000	0.000	0.000
28	A	24	LYS	1	0.858	0.935	23.968	-0.218	-0.218	0.000	0.000	0.000	0.000
29	A	25	LEU	0	0.003	0.002	24.662	0.009	0.009	0.000	0.000	0.000	0.000
30	A	26	PHE	0	-0.003	-0.004	22.106	0.010	0.010	0.000	0.000	0.000	0.000
31	A	27	ARG	1	0.888	0.933	16.157	-0.371	-0.371	0.000	0.000	0.000	0.000
32	A	28	GLU	-1	-0.866	-0.939	13.377	0.962	0.962	0.000	0.000	0.000	0.000
33	A	29	LYS	1	0.838	0.932	16.311	-0.334	-0.334	0.000	0.000	0.000	0.000
34	A	30	ALA	0	0.017	0.009	19.039	0.012	0.012	0.000	0.000	0.000	0.000
35	A	31	PRO	0	0.021	0.041	16.841	-0.069	-0.069	0.000	0.000	0.000	0.000
36	A	32	LYS	1	0.841	0.903	19.052	-0.677	-0.677	0.000	0.000	0.000	0.000
37	A	33	THR	0	0.000	-0.024	22.046	-0.061	-0.061	0.000	0.000	0.000	0.000
38	A	34	THR	0	-0.048	-0.030	21.871	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	35	GLU	-1	-0.853	-0.926	21.086	0.220	0.220	0.000	0.000	0.000	0.000
40	A	36	ASN	0	0.046	0.017	23.662	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	37	PHE	0	0.054	0.023	26.945	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	38	TYR	0	0.004	-0.004	24.489	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	39	LYS	1	0.834	0.898	25.162	-0.135	-0.135	0.000	0.000	0.000	0.000
44	A	40	LEU	0	0.003	0.016	28.386	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	41	CYS	0	-0.045	-0.028	30.738	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	42	ALA	0	-0.047	-0.021	29.532	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	43	GLY	0	-0.019	0.001	31.611	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	44	ASP	-1	-0.854	-0.913	28.820	0.069	0.069	0.000	0.000	0.000	0.000
49	A	45	VAL	0	0.017	0.012	28.817	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	46	LYS	1	0.918	0.955	31.512	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	47	SER	0	0.007	0.009	33.917	0.015	0.015	0.000	0.000	0.000	0.000
52	A	48	PRO	0	0.001	0.009	34.432	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	49	LEU	0	0.052	0.024	37.010	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	50	LYS	1	0.921	0.951	40.038	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	51	ASP	-1	-0.857	-0.925	40.512	0.061	0.061	0.000	0.000	0.000	0.000
56	A	52	GLN	0	-0.054	-0.021	40.601	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	53	GLN	0	-0.028	-0.011	40.248	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	54	TYR	0	-0.005	-0.010	34.343	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	55	LEU	0	-0.006	0.011	32.642	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	56	SER	0	0.015	-0.005	34.184	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	57	TYR	0	-0.008	-0.016	32.190	0.001	0.001	0.000	0.000	0.000	0.000
62	A	58	LYS	1	0.834	0.910	37.281	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	59	GLY	0	-0.036	-0.013	39.759	0.000	0.000	0.000	0.000	0.000	0.000
64	A	60	ASN	0	-0.035	-0.031	40.127	0.004	0.004	0.000	0.000	0.000	0.000
65	A	61	GLY	0	0.033	0.001	42.139	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	62	PHE	0	-0.026	-0.017	38.796	0.006	0.006	0.000	0.000	0.000	0.000
67	A	63	HIS	0	-0.018	-0.002	40.176	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	64	ARG	1	0.845	0.918	43.509	-0.114	-0.114	0.000	0.000	0.000	0.000
69	A	65	VAL	0	-0.011	-0.001	43.614	0.005	0.005	0.000	0.000	0.000	0.000
70	A	66	VAL	0	-0.010	-0.005	44.388	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	67	LYS	1	0.923	0.962	44.813	-0.075	-0.075	0.000	0.000	0.000	0.000
72	A	68	ASN	0	-0.044	-0.023	45.216	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	69	PHE	0	0.023	0.015	38.996	0.006	0.006	0.000	0.000	0.000	0.000
74	A	70	MET	0	-0.027	0.004	39.114	0.010	0.010	0.000	0.000	0.000	0.000
75	A	71	ILE	0	-0.009	0.013	39.777	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	72	GLN	0	0.034	-0.004	38.895	0.006	0.006	0.000	0.000	0.000	0.000
77	A	73	ALA	0	0.004	0.010	38.560	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	74	GLY	0	0.070	0.022	36.880	0.011	0.011	0.000	0.000	0.000	0.000
79	A	75	ASP	-1	-0.691	-0.838	37.449	0.121	0.121	0.000	0.000	0.000	0.000
80	A	76	ILE	0	-0.073	-0.039	35.514	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	77	VAL	0	-0.057	0.004	39.156	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	78	PHE	0	-0.019	-0.023	41.627	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	79	GLY	0	0.016	0.025	43.422	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	80	THR	0	0.005	0.012	41.345	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	81	GLN	0	-0.065	-0.030	44.387	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	82	LYS	1	0.865	0.927	47.164	-0.061	-0.061	0.000	0.000	0.000	0.000
87	A	83	ASP	-1	-0.856	-0.919	50.921	0.050	0.050	0.000	0.000	0.000	0.000
88	A	84	SER	0	-0.027	-0.020	51.858	0.003	0.003	0.000	0.000	0.000	0.000
89	A	85	SER	0	-0.025	0.012	53.023	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	86	SER	0	0.052	0.017	49.327	0.000	0.000	0.000	0.000	0.000	0.000
91	A	87	SER	0	0.055	0.016	50.373	0.002	0.002	0.000	0.000	0.000	0.000
92	A	88	SER	0	0.026	0.015	47.413	0.003	0.003	0.000	0.000	0.000	0.000
93	A	89	VAL	0	-0.010	-0.001	45.284	0.007	0.007	0.000	0.000	0.000	0.000
94	A	90	GLY	0	0.010	0.002	43.174	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	91	LYS	1	0.807	0.909	42.744	-0.096	-0.096	0.000	0.000	0.000	0.000
96	A	92	GLY	0	0.052	0.026	41.070	0.003	0.003	0.000	0.000	0.000	0.000
97	A	93	GLY	0	0.003	-0.009	37.077	0.002	0.002	0.000	0.000	0.000	0.000
98	A	94	CYS	0	-0.028	-0.014	34.164	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	95	SER	0	-0.020	-0.006	29.399	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	96	ILE	0	-0.071	-0.051	25.118	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	97	TYR	0	-0.085	-0.059	23.702	0.008	0.008	0.000	0.000	0.000	0.000
102	A	98	ALA	0	0.038	0.045	28.439	0.005	0.005	0.000	0.000	0.000	0.000
103	A	99	ASP	-1	-0.873	-0.927	31.812	0.155	0.155	0.000	0.000	0.000	0.000
104	A	100	LYS	1	0.868	0.896	33.680	-0.081	-0.081	0.000	0.000	0.000	0.000
105	A	101	GLU	-1	-0.838	-0.896	36.118	0.095	0.095	0.000	0.000	0.000	0.000
106	A	102	GLU	-1	-0.777	-0.870	34.124	0.187	0.187	0.000	0.000	0.000	0.000
107	A	103	VAL	0	-0.032	-0.027	36.847	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	104	LYS	1	0.720	0.849	39.407	-0.103	-0.103	0.000	0.000	0.000	0.000
109	A	105	THR	0	-0.086	-0.059	39.188	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	106	ASP	-1	-0.875	-0.936	40.218	0.146	0.146	0.000	0.000	0.000	0.000
111	A	107	ASP	-1	-0.946	-0.975	42.066	0.097	0.097	0.000	0.000	0.000	0.000
112	A	108	GLU	-1	-0.994	-0.985	44.538	0.102	0.102	0.000	0.000	0.000	0.000
113	A	109	SER	0	-0.042	-0.003	38.888	0.000	0.000	0.000	0.000	0.000	0.000
114	A	110	PHE	0	-0.002	-0.014	41.707	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	111	CYS	0	-0.073	-0.015	36.973	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	112	TYR	0	0.031	0.018	35.512	0.005	0.005	0.000	0.000	0.000	0.000
117	A	113	GLY	0	0.047	-0.011	31.312	0.003	0.003	0.000	0.000	0.000	0.000
118	A	114	ASN	0	-0.091	-0.032	30.173	0.014	0.014	0.000	0.000	0.000	0.000
119	A	115	PHE	0	-0.012	0.002	25.640	0.006	0.006	0.000	0.000	0.000	0.000
120	A	116	GLU	-1	-0.795	-0.908	21.981	0.494	0.494	0.000	0.000	0.000	0.000
121	A	117	ASP	-1	-0.834	-0.898	26.031	0.321	0.321	0.000	0.000	0.000	0.000
122	A	118	GLU	-1	-0.794	-0.877	20.725	0.598	0.598	0.000	0.000	0.000	0.000
123	A	119	ASN	0	-0.045	-0.039	22.250	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	120	LEU	0	0.004	0.016	23.682	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	121	GLY	0	0.015	0.009	27.004	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	122	GLU	-1	-0.925	-0.980	27.896	0.288	0.288	0.000	0.000	0.000	0.000
127	A	123	PHE	0	-0.003	-0.011	31.210	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	124	VAL	0	-0.036	-0.023	32.405	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	125	GLU	-1	-0.855	-0.924	32.546	0.141	0.141	0.000	0.000	0.000	0.000
130	A	126	PRO	0	0.001	0.019	34.989	0.007	0.007	0.000	0.000	0.000	0.000
131	A	127	PHE	0	-0.032	-0.042	35.229	0.001	0.001	0.000	0.000	0.000	0.000
132	A	128	THR	0	-0.020	-0.008	30.435	0.008	0.008	0.000	0.000	0.000	0.000
133	A	129	LEU	0	-0.045	-0.023	30.230	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	130	GLY	0	0.032	0.008	29.994	0.025	0.025	0.000	0.000	0.000	0.000
135	A	131	MET	0	-0.044	-0.007	29.053	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	132	ALA	0	-0.005	-0.006	31.852	0.002	0.002	0.000	0.000	0.000	0.000
137	A	133	ASN	0	-0.048	-0.035	31.945	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	134	LEU	0	0.017	-0.003	35.161	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	135	GLY	0	-0.002	0.013	36.949	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	136	SER	0	-0.037	-0.019	34.951	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	137	PRO	0	-0.003	-0.003	29.968	0.000	0.000	0.000	0.000	0.000	0.000
142	A	138	ASN	0	-0.047	-0.026	26.924	0.017	0.017	0.000	0.000	0.000	0.000
143	A	139	THR	0	0.028	0.014	29.589	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	140	ASN	0	-0.021	-0.023	28.006	-0.039	-0.039	0.000	0.000	0.000	0.000
145	A	141	ASN	0	0.067	0.026	30.720	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	142	SER	0	0.016	-0.021	31.492	0.003	0.003	0.000	0.000	0.000	0.000
147	A	143	GLN	0	-0.016	-0.002	33.709	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	144	PHE	0	-0.034	-0.010	33.219	0.015	0.015	0.000	0.000	0.000	0.000
149	A	145	PHE	0	-0.005	-0.006	34.075	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	146	ILE	0	-0.019	-0.006	34.489	0.011	0.011	0.000	0.000	0.000	0.000
151	A	147	THR	0	0.007	-0.003	35.340	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	148	THR	0	-0.078	-0.063	37.607	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	149	TYR	0	0.001	0.000	39.847	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	150	ALA	0	0.055	0.052	37.934	0.008	0.008	0.000	0.000	0.000	0.000
155	A	151	ALA	0	-0.026	-0.032	37.133	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	152	PRO	0	0.052	0.023	36.521	0.010	0.010	0.000	0.000	0.000	0.000
157	A	153	HIS	0	-0.007	0.000	37.064	0.013	0.013	0.000	0.000	0.000	0.000
158	A	154	LEU	0	-0.011	0.000	35.190	0.002	0.002	0.000	0.000	0.000	0.000
159	A	155	ASN	0	0.039	0.016	32.694	0.011	0.011	0.000	0.000	0.000	0.000
160	A	156	GLY	0	0.003	0.009	30.034	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	157	LYS	1	0.829	0.917	31.089	-0.197	-0.197	0.000	0.000	0.000	0.000
162	A	158	HIS	0	0.007	0.012	31.418	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	159	SER	0	0.043	0.020	26.351	0.009	0.009	0.000	0.000	0.000	0.000
164	A	160	ILE	0	0.012	0.034	26.955	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	161	PHE	0	0.008	-0.008	25.163	0.036	0.036	0.000	0.000	0.000	0.000
166	A	162	GLY	0	0.019	0.000	25.688	0.003	0.003	0.000	0.000	0.000	0.000
167	A	163	GLN	0	0.014	0.025	27.066	0.012	0.012	0.000	0.000	0.000	0.000
168	A	164	VAL	0	0.035	0.012	30.295	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	165	VAL	0	-0.099	-0.045	29.683	0.003	0.003	0.000	0.000	0.000	0.000
170	A	166	HIS	0	0.015	-0.001	33.012	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	167	GLY	0	0.070	0.033	36.423	0.005	0.005	0.000	0.000	0.000	0.000
172	A	168	LYS	1	0.850	0.921	36.572	-0.078	-0.078	0.000	0.000	0.000	0.000
173	A	169	SER	0	0.041	0.016	39.994	0.003	0.003	0.000	0.000	0.000	0.000
174	A	170	VAL	0	0.001	0.020	41.495	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	171	VAL	0	0.023	0.015	38.297	0.000	0.000	0.000	0.000	0.000	0.000
176	A	172	ARG	1	0.808	0.857	41.755	-0.089	-0.089	0.000	0.000	0.000	0.000
177	A	173	THR	0	-0.063	-0.038	44.731	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	174	ILE	0	0.009	-0.003	41.998	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	175	GLU	-1	-0.746	-0.853	44.301	0.094	0.094	0.000	0.000	0.000	0.000
180	A	176	ASN	0	-0.080	-0.055	46.037	0.000	0.000	0.000	0.000	0.000	0.000
181	A	177	CYS	0	-0.066	-0.010	48.774	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	178	ARG	1	0.946	0.971	50.704	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	179	VAL	0	-0.008	0.005	49.272	0.000	0.000	0.000	0.000	0.000	0.000
184	A	180	ASP	-1	-0.763	-0.869	52.299	0.077	0.077	0.000	0.000	0.000	0.000
185	A	181	SER	0	-0.081	-0.072	53.283	0.001	0.001	0.000	0.000	0.000	0.000
186	A	182	ASP	-1	-0.897	-0.914	50.484	0.090	0.090	0.000	0.000	0.000	0.000
187	A	183	GLY	0	0.013	0.010	48.239	0.008	0.008	0.000	0.000	0.000	0.000
188	A	184	VAL	0	0.008	0.002	48.061	0.003	0.003	0.000	0.000	0.000	0.000
189	A	185	PRO	0	-0.051	-0.033	47.416	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	186	GLU	-1	-0.954	-0.977	50.544	0.057	0.057	0.000	0.000	0.000	0.000
191	A	187	SER	0	-0.062	-0.040	52.086	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	188	ASP	-1	-0.854	-0.912	49.731	0.063	0.063	0.000	0.000	0.000	0.000
193	A	189	VAL	0	-0.032	-0.025	44.958	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	190	ARG	1	0.722	0.812	44.750	-0.063	-0.063	0.000	0.000	0.000	0.000
195	A	191	ILE	0	0.041	0.021	38.054	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	192	SER	0	-0.019	-0.004	41.804	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	193	ASP	-1	-0.828	-0.922	39.771	0.027	0.027	0.000	0.000	0.000	0.000
198	A	194	CYS	0	-0.060	-0.009	35.398	0.008	0.008	0.000	0.000	0.000	0.000
199	A	195	GLY	0	0.040	0.036	33.240	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	196	VAL	0	0.021	0.009	27.822	0.011	0.011	0.000	0.000	0.000	0.000
201	A	197	TRP	0	-0.019	-0.029	29.970	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	198	GLU	-1	-0.714	-0.837	29.790	-0.044	-0.044	0.000	0.000	0.000	0.000
203	A	199	LYS	1	0.866	0.915	30.103	0.056	0.056	0.000	0.000	0.000	0.000
204	A	200	THR	0	-0.081	-0.065	33.871	0.003	0.003	0.000	0.000	0.000	0.000
205	A	201	MET	0	-0.035	0.009	34.173	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	202	GLY	0	0.017	0.020	37.189	0.004	0.004	0.000	0.000	0.000	0.000
207	A	203	VAL	0	0.008	0.000	37.350	0.007	0.007	0.000	0.000	0.000	0.000
208	A	204	PRO	0	0.014	0.025	39.991	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	205	LEU	0	-0.024	-0.017	43.170	0.007	0.007	0.000	0.000	0.000	0.000
210	A	206	TYR	0	0.020	0.005	45.750	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	207	ASN	0	-0.036	-0.015	48.164	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	208	ALA	0	0.030	0.018	47.598	0.002	0.002	0.000	0.000	0.000	0.000
213	A	209	SER	0	0.006	-0.008	48.517	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	210	ASN	0	0.018	0.008	42.247	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	211	ASP	-1	-0.803	-0.905	44.158	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	212	GLN	0	0.053	0.030	39.500	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	213	ILE	0	-0.022	-0.006	45.124	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	214	GLY	0	-0.012	-0.015	48.326	0.004	0.004	0.000	0.000	0.000	0.000
219	A	215	GLY	0	0.010	0.018	45.198	0.000	0.000	0.000	0.000	0.000	0.000
220	A	216	ASP	-1	-0.787	-0.867	44.904	0.024	0.024	0.000	0.000	0.000	0.000
221	A	217	VAL	0	-0.041	-0.029	40.197	0.001	0.001	0.000	0.000	0.000	0.000
222	A	218	TYR	0	-0.017	0.000	40.815	0.005	0.005	0.000	0.000	0.000	0.000
223	A	219	GLU	-1	-0.803	-0.883	39.282	0.060	0.060	0.000	0.000	0.000	0.000
224	A	220	GLU	-1	-0.890	-0.937	42.993	0.032	0.032	0.000	0.000	0.000	0.000
225	A	221	TYR	0	0.028	0.004	44.519	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	222	PRO	0	-0.012	-0.012	44.510	0.002	0.002	0.000	0.000	0.000	0.000
227	A	223	ASP	-1	-0.873	-0.914	44.525	0.082	0.082	0.000	0.000	0.000	0.000
228	A	224	ASP	-1	-0.773	-0.857	40.854	0.089	0.089	0.000	0.000	0.000	0.000
229	A	225	ASP	-1	-0.785	-0.872	39.700	0.050	0.050	0.000	0.000	0.000	0.000
230	A	226	THR	0	0.037	0.012	35.812	0.005	0.005	0.000	0.000	0.000	0.000
231	A	227	HIS	1	0.734	0.844	37.792	-0.041	-0.041	0.000	0.000	0.000	0.000
232	A	228	PHE	0	-0.051	-0.027	39.924	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	229	GLY	0	0.053	0.038	41.459	0.005	0.005	0.000	0.000	0.000	0.000
234	A	230	ASP	-1	-0.898	-0.952	42.853	0.067	0.067	0.000	0.000	0.000	0.000
235	A	231	ASP	-1	-0.882	-0.943	45.858	0.056	0.056	0.000	0.000	0.000	0.000
236	A	232	ASP	-1	-0.822	-0.891	45.106	0.030	0.030	0.000	0.000	0.000	0.000
237	A	233	PHE	0	0.034	-0.014	47.252	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	234	GLY	0	-0.063	-0.035	49.655	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	235	LYS	1	0.862	0.920	43.233	-0.032	-0.032	0.000	0.000	0.000	0.000
240	A	236	ALA	0	0.040	0.048	47.283	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	237	LEU	0	-0.017	-0.002	48.932	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	238	GLU	-1	-0.944	-0.973	46.410	0.012	0.012	0.000	0.000	0.000	0.000
243	A	239	ALA	0	0.026	0.014	46.591	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	240	ALA	0	0.029	0.020	48.370	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	241	ASN	0	-0.010	-0.021	51.706	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	242	ILE	0	0.015	0.021	46.722	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	243	ILE	0	0.014	0.017	47.866	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	244	LYS	1	0.828	0.919	50.822	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	245	GLU	-1	-0.878	-0.937	52.855	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	246	SER	0	-0.044	-0.021	49.449	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	247	GLY	0	0.044	0.005	51.980	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	248	THR	0	-0.009	-0.015	54.775	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	249	LEU	0	-0.060	-0.032	52.395	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	250	LEU	0	-0.025	-0.005	51.156	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	251	PHE	0	0.015	-0.001	55.398	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	252	LYS	1	0.892	0.945	58.207	0.005	0.005	0.000	0.000	0.000	0.000
257	A	253	LYS	1	0.885	0.956	50.567	0.008	0.008	0.000	0.000	0.000	0.000
258	A	254	LYS	1	0.923	0.969	57.851	0.007	0.007	0.000	0.000	0.000	0.000
259	A	255	ASP	-1	-0.765	-0.827	53.792	0.004	0.004	0.000	0.000	0.000	0.000
260	A	256	TYR	0	0.022	-0.021	56.786	0.001	0.001	0.000	0.000	0.000	0.000
261	A	257	SER	0	0.013	0.001	55.451	0.002	0.002	0.000	0.000	0.000	0.000
262	A	258	ASN	0	0.002	-0.017	51.068	0.006	0.006	0.000	0.000	0.000	0.000
263	A	259	ALA	0	-0.001	0.006	53.631	0.002	0.002	0.000	0.000	0.000	0.000
264	A	260	PHE	0	0.018	0.007	56.011	0.002	0.002	0.000	0.000	0.000	0.000
265	A	261	PHE	0	-0.032	-0.009	51.645	0.002	0.002	0.000	0.000	0.000	0.000
266	A	262	LYS	1	0.773	0.879	47.589	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	263	TYR	0	0.009	-0.032	52.812	0.001	0.001	0.000	0.000	0.000	0.000
268	A	264	ARG	1	0.784	0.877	50.846	-0.033	-0.033	0.000	0.000	0.000	0.000
269	A	265	LYS	1	0.814	0.903	45.265	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	266	SER	0	-0.027	-0.029	51.468	0.002	0.002	0.000	0.000	0.000	0.000
271	A	267	LEU	0	-0.013	-0.015	53.228	0.001	0.001	0.000	0.000	0.000	0.000
272	A	268	ASN	0	-0.022	-0.010	50.871	0.001	0.001	0.000	0.000	0.000	0.000
273	A	269	TYR	0	0.029	-0.011	45.041	0.002	0.002	0.000	0.000	0.000	0.000
274	A	270	ILE	0	-0.056	-0.033	51.052	0.000	0.000	0.000	0.000	0.000	0.000
275	A	271	ASN	0	-0.040	-0.036	54.480	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	272	GLU	-1	-0.898	-0.933	48.490	0.058	0.058	0.000	0.000	0.000	0.000
277	A	273	TYR	0	-0.003	-0.019	45.078	0.001	0.001	0.000	0.000	0.000	0.000
278	A	274	MET	0	-0.066	-0.025	51.601	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	275	PRO	0	-0.005	0.020	54.316	0.001	0.001	0.000	0.000	0.000	0.000
280	A	276	GLU	-1	-0.806	-0.911	55.839	0.037	0.037	0.000	0.000	0.000	0.000
281	A	277	PRO	0	-0.085	-0.052	59.124	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	278	ASP	-1	-0.928	-0.973	60.434	0.036	0.036	0.000	0.000	0.000	0.000
283	A	279	VAL	0	-0.017	0.008	54.558	0.000	0.000	0.000	0.000	0.000	0.000
284	A	280	ASP	-1	-0.769	-0.880	55.216	0.027	0.027	0.000	0.000	0.000	0.000
285	A	281	LYS	1	0.916	0.973	57.641	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	282	GLU	-1	-0.935	-0.960	58.894	0.014	0.014	0.000	0.000	0.000	0.000
287	A	283	ARG	1	0.899	0.914	52.567	-0.027	-0.027	0.000	0.000	0.000	0.000
288	A	284	ASN	0	-0.023	0.004	57.435	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	285	ILE	0	0.054	0.020	59.529	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	286	GLN	0	-0.055	-0.040	57.424	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	287	PHE	0	0.065	0.019	52.138	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	288	ILE	0	0.012	0.017	58.324	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	289	ASN	0	-0.043	-0.040	61.921	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	290	LEU	0	-0.042	0.000	55.274	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	291	LYS	1	0.949	0.974	59.247	-0.032	-0.032	0.000	0.000	0.000	0.000
296	A	292	MET	0	0.017	0.008	60.690	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	293	LYS	1	0.883	0.931	61.616	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	294	ILE	0	0.002	0.013	56.716	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	295	TYR	0	0.057	0.025	60.540	0.000	0.000	0.000	0.000	0.000	0.000
300	A	296	LEU	0	-0.011	0.009	63.378	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	297	ASN	0	-0.051	-0.017	59.804	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	298	LEU	0	-0.014	0.003	58.292	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	299	SER	0	0.000	-0.010	61.998	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	300	LEU	0	-0.048	-0.022	64.972	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	301	VAL	0	-0.032	-0.020	59.677	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	302	LEU	0	-0.007	0.000	60.745	0.000	0.000	0.000	0.000	0.000	0.000
307	A	303	PHE	0	-0.005	0.007	63.920	0.000	0.000	0.000	0.000	0.000	0.000
308	A	304	ASN	0	-0.078	-0.040	64.473	0.000	0.000	0.000	0.000	0.000	0.000
309	A	305	LEU	0	-0.048	-0.022	59.784	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	306	GLU	-1	-0.788	-0.848	64.130	0.009	0.009	0.000	0.000	0.000	0.000
311	A	307	ARG	1	0.799	0.892	58.789	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	308	TYR	0	0.000	-0.052	65.852	0.000	0.000	0.000	0.000	0.000	0.000
313	A	309	ASP	-1	-0.792	-0.870	67.049	0.019	0.019	0.000	0.000	0.000	0.000
314	A	310	ASP	-1	-0.769	-0.865	62.346	0.025	0.025	0.000	0.000	0.000	0.000
315	A	311	ALA	0	-0.025	-0.007	65.116	0.000	0.000	0.000	0.000	0.000	0.000
316	A	312	ILE	0	-0.006	-0.011	66.858	0.000	0.000	0.000	0.000	0.000	0.000
317	A	313	MET	0	0.005	0.045	62.176	0.001	0.001	0.000	0.000	0.000	0.000
318	A	314	TYR	0	0.023	-0.007	59.316	0.000	0.000	0.000	0.000	0.000	0.000
319	A	315	ALA	0	-0.004	-0.011	65.358	0.000	0.000	0.000	0.000	0.000	0.000
320	A	316	THR	0	-0.027	-0.021	68.646	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	317	TYR	0	0.023	0.001	62.904	0.000	0.000	0.000	0.000	0.000	0.000
322	A	318	LEU	0	-0.062	-0.019	66.432	0.000	0.000	0.000	0.000	0.000	0.000
323	A	319	LEU	0	-0.060	-0.038	67.902	0.000	0.000	0.000	0.000	0.000	0.000
324	A	320	GLU	-1	-0.921	-0.954	69.287	0.025	0.025	0.000	0.000	0.000	0.000
325	A	321	MET	0	-0.079	-0.025	64.082	0.001	0.001	0.000	0.000	0.000	0.000
326	A	322	ASP	-1	-0.867	-0.933	68.843	0.022	0.022	0.000	0.000	0.000	0.000
327	A	323	ASN	0	-0.085	-0.057	69.599	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	324	VAL	0	0.022	0.029	68.966	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	325	PRO	0	0.025	0.013	69.702	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	326	ASN	0	0.034	0.016	72.649	0.001	0.001	0.000	0.000	0.000	0.000
331	A	327	ARG	1	0.861	0.922	73.150	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	328	ASP	-1	-0.825	-0.913	68.521	0.008	0.008	0.000	0.000	0.000	0.000
333	A	329	GLN	0	0.068	0.020	71.341	0.000	0.000	0.000	0.000	0.000	0.000
334	A	330	ALA	0	0.024	0.015	73.636	0.000	0.000	0.000	0.000	0.000	0.000
335	A	331	LYS	1	0.757	0.864	69.032	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	332	ALA	0	0.033	0.018	70.503	0.000	0.000	0.000	0.000	0.000	0.000
337	A	333	TYR	0	0.047	0.015	71.541	0.000	0.000	0.000	0.000	0.000	0.000
338	A	334	TYR	0	0.035	0.031	73.278	0.000	0.000	0.000	0.000	0.000	0.000
339	A	335	ARG	1	0.870	0.928	66.063	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	336	ARG	1	0.841	0.888	71.866	-0.017	-0.017	0.000	0.000	0.000	0.000
341	A	337	GLY	0	0.069	0.033	72.978	0.000	0.000	0.000	0.000	0.000	0.000
342	A	338	ASN	0	-0.014	-0.003	72.689	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	339	SER	0	-0.008	-0.010	70.824	0.000	0.000	0.000	0.000	0.000	0.000
344	A	340	TYR	0	0.012	0.001	72.901	0.000	0.000	0.000	0.000	0.000	0.000
345	A	341	LEU	0	-0.011	0.005	75.965	0.000	0.000	0.000	0.000	0.000	0.000
346	A	342	LYS	1	0.791	0.883	71.857	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	343	LYS	1	0.782	0.880	70.560	-0.018	-0.018	0.000	0.000	0.000	0.000
348	A	344	LYS	1	0.909	0.953	75.574	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	345	ARG	1	0.758	0.869	77.357	-0.014	-0.014	0.000	0.000	0.000	0.000
350	A	346	LEU	0	0.032	-0.001	79.827	0.000	0.000	0.000	0.000	0.000	0.000
351	A	347	ASP	-1	-0.822	-0.896	82.688	0.012	0.012	0.000	0.000	0.000	0.000
352	A	348	GLU	-1	-0.773	-0.882	78.694	0.015	0.015	0.000	0.000	0.000	0.000
353	A	349	ALA	0	-0.016	-0.007	78.955	0.000	0.000	0.000	0.000	0.000	0.000
354	A	350	LEU	0	-0.019	-0.001	79.923	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	351	GLN	0	-0.006	0.006	81.960	0.000	0.000	0.000	0.000	0.000	0.000
356	A	352	ASP	-1	-0.736	-0.845	76.399	0.014	0.014	0.000	0.000	0.000	0.000
357	A	353	TYR	0	-0.032	-0.055	77.094	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	354	ILE	0	-0.003	-0.006	80.966	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	355	PHE	0	-0.001	0.000	79.587	0.000	0.000	0.000	0.000	0.000	0.000
360	A	356	CYS	0	-0.078	-0.033	78.020	0.000	0.000	0.000	0.000	0.000	0.000
361	A	357	LYS	1	0.816	0.898	79.559	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	358	GLU	-1	-0.884	-0.931	82.249	0.011	0.011	0.000	0.000	0.000	0.000
363	A	359	LYS	1	0.777	0.898	77.704	-0.012	-0.012	0.000	0.000	0.000	0.000
364	A	360	ASN	0	-0.049	-0.044	78.357	0.000	0.000	0.000	0.000	0.000	0.000
365	A	361	PRO	0	0.048	0.040	80.475	0.000	0.000	0.000	0.000	0.000	0.000
366	A	362	ASP	-1	-0.895	-0.936	81.473	0.002	0.002	0.000	0.000	0.000	0.000
367	A	363	ASP	-1	-0.805	-0.917	78.698	0.004	0.004	0.000	0.000	0.000	0.000
368	A	364	GLU	-1	-0.943	-0.957	80.390	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	365	VAL	0	-0.055	-0.031	78.178	0.000	0.000	0.000	0.000	0.000	0.000
370	A	366	ILE	0	-0.030	-0.014	79.838	0.000	0.000	0.000	0.000	0.000	0.000
371	A	367	GLU	-1	-0.750	-0.856	82.223	0.005	0.005	0.000	0.000	0.000	0.000
372	A	368	GLN	0	0.077	0.034	84.464	0.001	0.001	0.000	0.000	0.000	0.000
373	A	369	ARG	1	0.827	0.923	77.082	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	370	ILE	0	0.037	0.012	83.407	0.001	0.001	0.000	0.000	0.000	0.000
375	A	371	GLU	-1	-0.899	-0.941	85.602	0.003	0.003	0.000	0.000	0.000	0.000
376	A	372	TYR	0	-0.062	-0.027	81.472	0.000	0.000	0.000	0.000	0.000	0.000
377	A	373	VAL	0	0.013	0.000	82.373	0.000	0.000	0.000	0.000	0.000	0.000
378	A	374	ASN	0	0.039	0.012	85.397	0.001	0.001	0.000	0.000	0.000	0.000
379	A	375	ARG	1	0.858	0.918	87.491	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	376	LEU	0	0.009	0.015	83.474	0.000	0.000	0.000	0.000	0.000	0.000
381	A	377	ILE	0	0.014	0.014	86.410	0.000	0.000	0.000	0.000	0.000	0.000
382	A	378	GLU	-1	-0.813	-0.898	89.297	0.008	0.008	0.000	0.000	0.000	0.000
383	A	379	GLU	-1	-0.871	-0.928	88.693	0.005	0.005	0.000	0.000	0.000	0.000
384	A	380	ASN	0	-0.015	-0.021	85.878	0.000	0.000	0.000	0.000	0.000	0.000
385	A	381	LYS	1	0.833	0.924	90.316	-0.008	-0.008	0.000	0.000	0.000	0.000
386	A	382	GLU	-1	-0.761	-0.854	93.731	0.006	0.006	0.000	0.000	0.000	0.000
387	A	383	LYS	1	0.772	0.872	87.589	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	384	THR	0	-0.025	-0.015	91.888	0.000	0.000	0.000	0.000	0.000	0.000
389	A	385	ARG	1	0.806	0.894	93.811	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	386	LYS	1	0.840	0.922	95.871	-0.005	-0.005	0.000	0.000	0.000	0.000

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