FMO DATABASE

FMODB ID: 5JM8Z

Calculation Name: 4GAX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GAX

Chain ID: A

ChEMBL ID:

UniProt ID: M4GGS1

Base Structure: X-ray

Registration Date: 2023-09-24

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	525
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11527806.31678
FMO2-HF: Nuclear repulsion	11315091.473154
FMO2-HF: Total energy	-212714.843626
FMO2-MP2: Total energy	-213339.377785

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:13:ALA)

Summations of interaction energy for fragment #1(A:13:ALA)

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.
-2.848	0.0020000000000008	-0.022	-1.479	-1.348	0.007

Interaction energy analysis for fragmet #1(A:13:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.022

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	15	PHE	0	0.058	0.034	3.814	-1.304	1.513	-0.021	-1.476	-1.320	0.007
4	A	16	SER	0	-0.015	-0.003	6.114	0.059	0.059	0.000	0.000	0.000	0.000
5	A	17	PRO	0	0.028	0.009	9.553	-0.050	-0.050	0.000	0.000	0.000	0.000
6	A	18	SER	0	0.046	0.036	12.568	0.085	0.085	0.000	0.000	0.000	0.000
7	A	19	ILE	0	-0.030	-0.028	15.110	0.027	0.027	0.000	0.000	0.000	0.000
8	A	20	TRP	0	-0.056	-0.046	17.381	0.060	0.060	0.000	0.000	0.000	0.000
9	A	21	GLY	0	-0.004	0.010	19.140	0.026	0.026	0.000	0.000	0.000	0.000
10	A	22	ASP	-1	-0.790	-0.912	20.775	-0.324	-0.324	0.000	0.000	0.000	0.000
11	A	23	GLN	0	-0.055	-0.016	23.722	0.012	0.012	0.000	0.000	0.000	0.000
12	A	24	PHE	0	0.005	-0.008	22.875	0.020	0.020	0.000	0.000	0.000	0.000
13	A	25	LEU	0	0.003	0.029	23.847	0.007	0.007	0.000	0.000	0.000	0.000
14	A	26	ILE	0	-0.007	0.002	26.467	0.007	0.007	0.000	0.000	0.000	0.000
15	A	27	VAL	0	-0.028	-0.012	30.097	0.001	0.001	0.000	0.000	0.000	0.000
16	A	28	ASP	-1	-0.891	-0.948	32.367	-0.108	-0.108	0.000	0.000	0.000	0.000
17	A	29	ASN	0	-0.050	-0.041	34.055	0.001	0.001	0.000	0.000	0.000	0.000
18	A	30	GLN	0	-0.031	-0.008	36.703	0.005	0.005	0.000	0.000	0.000	0.000
19	A	31	VAL	0	-0.030	0.008	40.286	0.003	0.003	0.000	0.000	0.000	0.000
20	A	32	GLU	-1	-0.900	-0.941	43.120	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	33	GLN	0	0.050	0.002	46.760	0.000	0.000	0.000	0.000	0.000	0.000
22	A	34	GLY	0	-0.027	-0.017	49.600	0.002	0.002	0.000	0.000	0.000	0.000
23	A	35	VAL	0	0.058	0.024	45.281	0.003	0.003	0.000	0.000	0.000	0.000
24	A	36	GLU	-1	-0.849	-0.920	48.166	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	37	GLN	0	-0.052	-0.050	48.994	0.001	0.001	0.000	0.000	0.000	0.000
26	A	38	ILE	0	-0.003	-0.008	50.433	0.002	0.002	0.000	0.000	0.000	0.000
27	A	39	VAL	0	0.049	0.023	46.303	0.002	0.002	0.000	0.000	0.000	0.000
28	A	40	LYS	1	0.826	0.919	49.540	0.052	0.052	0.000	0.000	0.000	0.000
29	A	41	ASP	-1	-0.820	-0.903	51.901	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	42	LEU	0	0.005	0.014	49.700	0.001	0.001	0.000	0.000	0.000	0.000
31	A	43	LYS	1	0.877	0.937	46.162	0.059	0.059	0.000	0.000	0.000	0.000
32	A	44	LYS	1	0.836	0.909	51.521	0.042	0.042	0.000	0.000	0.000	0.000
33	A	45	GLU	-1	-0.849	-0.903	54.665	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	46	VAL	0	0.008	-0.001	49.875	0.002	0.002	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.831	0.901	50.179	0.046	0.046	0.000	0.000	0.000	0.000
36	A	48	GLN	0	-0.045	-0.026	54.487	0.001	0.001	0.000	0.000	0.000	0.000
37	A	49	LEU	0	-0.014	-0.006	54.201	0.002	0.002	0.000	0.000	0.000	0.000
38	A	50	LEU	0	0.011	0.003	50.613	0.001	0.001	0.000	0.000	0.000	0.000
39	A	51	LYS	1	0.866	0.908	55.137	0.028	0.028	0.000	0.000	0.000	0.000
40	A	52	GLU	-1	-0.870	-0.929	58.303	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	53	ALA	0	-0.085	-0.046	56.731	0.001	0.001	0.000	0.000	0.000	0.000
42	A	54	LEU	0	0.032	0.018	56.102	0.001	0.001	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.846	-0.885	58.579	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	56	ILE	0	-0.028	-0.016	61.728	0.001	0.001	0.000	0.000	0.000	0.000
45	A	57	PRO	0	0.085	0.044	61.731	0.000	0.000	0.000	0.000	0.000	0.000
46	A	58	MET	0	-0.002	-0.004	61.479	0.000	0.000	0.000	0.000	0.000	0.000
47	A	59	LYS	1	0.848	0.935	59.718	0.024	0.024	0.000	0.000	0.000	0.000
48	A	60	HIS	0	0.060	0.028	57.430	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	61	ALA	0	0.019	0.013	55.486	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	62	ASN	0	-0.014	-0.023	54.376	0.000	0.000	0.000	0.000	0.000	0.000
51	A	63	LEU	0	0.017	0.023	53.451	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	64	LEU	0	0.006	0.009	50.786	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	65	LYS	1	0.885	0.942	48.457	0.026	0.026	0.000	0.000	0.000	0.000
54	A	66	LEU	0	-0.005	0.012	49.372	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	67	VAL	0	0.023	0.005	47.002	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	68	ASP	-1	-0.812	-0.904	44.523	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	69	GLU	-1	-0.843	-0.889	44.490	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	70	ILE	0	0.008	0.004	44.612	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	71	GLN	0	-0.021	-0.025	41.785	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	72	ARG	1	0.783	0.892	40.116	0.033	0.033	0.000	0.000	0.000	0.000
61	A	73	LEU	0	-0.046	-0.023	39.902	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	74	GLY	0	0.000	0.001	38.907	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	75	ILE	0	-0.025	-0.018	39.665	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	76	SER	0	0.043	0.011	41.437	0.001	0.001	0.000	0.000	0.000	0.000
65	A	77	TYR	0	0.002	-0.003	39.591	0.000	0.000	0.000	0.000	0.000	0.000
66	A	78	LEU	0	-0.120	-0.052	42.319	0.000	0.000	0.000	0.000	0.000	0.000
67	A	79	PHE	0	-0.076	-0.044	45.377	0.002	0.002	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.829	-0.916	41.999	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	81	GLN	0	0.001	0.010	46.222	0.002	0.002	0.000	0.000	0.000	0.000
70	A	82	GLU	-1	-0.769	-0.881	49.567	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	83	ILE	0	-0.009	-0.014	45.826	0.002	0.002	0.000	0.000	0.000	0.000
72	A	84	ASP	-1	-0.857	-0.912	46.146	-0.041	-0.041	0.000	0.000	0.000	0.000
73	A	85	HIS	0	-0.012	-0.003	48.885	0.001	0.001	0.000	0.000	0.000	0.000
74	A	86	ALA	0	-0.019	-0.013	51.695	0.002	0.002	0.000	0.000	0.000	0.000
75	A	87	LEU	0	-0.015	-0.017	47.090	0.002	0.002	0.000	0.000	0.000	0.000
76	A	88	GLN	0	-0.027	-0.007	51.224	0.000	0.000	0.000	0.000	0.000	0.000
77	A	89	HIS	0	0.036	0.025	52.798	0.001	0.001	0.000	0.000	0.000	0.000
78	A	90	ILE	0	-0.065	-0.030	53.324	0.002	0.002	0.000	0.000	0.000	0.000
79	A	91	TYR	0	0.009	-0.013	52.124	0.002	0.002	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.901	-0.947	54.229	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	93	THR	0	-0.103	-0.040	57.376	0.001	0.001	0.000	0.000	0.000	0.000
82	A	94	TYR	0	-0.058	-0.058	57.005	0.001	0.001	0.000	0.000	0.000	0.000
83	A	95	GLY	0	0.037	0.034	56.108	0.001	0.001	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.832	-0.942	53.008	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	97	ASN	0	-0.111	-0.048	55.447	0.002	0.002	0.000	0.000	0.000	0.000
86	A	98	TRP	0	-0.019	0.012	55.091	0.000	0.000	0.000	0.000	0.000	0.000
87	A	99	SER	0	0.005	-0.015	57.165	0.001	0.001	0.000	0.000	0.000	0.000
88	A	100	GLY	0	0.012	0.019	57.484	0.000	0.000	0.000	0.000	0.000	0.000
89	A	101	ALA	0	-0.017	-0.016	56.871	0.001	0.001	0.000	0.000	0.000	0.000
90	A	102	ARG	1	0.796	0.860	50.859	0.021	0.021	0.000	0.000	0.000	0.000
91	A	103	SER	0	0.053	0.041	52.395	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	104	SER	0	0.045	0.009	48.235	0.000	0.000	0.000	0.000	0.000	0.000
93	A	105	LEU	0	-0.017	0.012	46.687	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	106	TRP	0	0.009	-0.002	48.035	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	107	PHE	0	0.044	0.016	44.902	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.883	0.919	41.612	0.029	0.029	0.000	0.000	0.000	0.000
97	A	109	LEU	0	-0.035	-0.023	44.162	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	110	MET	0	-0.025	0.006	45.841	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	111	ARG	1	0.754	0.847	43.225	0.013	0.013	0.000	0.000	0.000	0.000
100	A	112	LYS	1	0.938	0.979	38.532	0.045	0.045	0.000	0.000	0.000	0.000
101	A	113	GLN	0	-0.041	-0.026	41.702	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	114	GLY	0	-0.020	-0.006	43.254	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	115	TYR	0	-0.002	-0.018	44.090	0.001	0.001	0.000	0.000	0.000	0.000
104	A	116	PHE	0	-0.019	0.001	44.356	0.000	0.000	0.000	0.000	0.000	0.000
105	A	117	VAL	0	0.005	0.002	47.301	0.001	0.001	0.000	0.000	0.000	0.000
106	A	118	THR	0	0.027	0.018	48.598	0.001	0.001	0.000	0.000	0.000	0.000
107	A	119	CYS	0	-0.043	-0.049	47.926	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	120	ASP	-1	-0.831	-0.918	50.701	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	121	VAL	0	-0.022	0.000	51.828	0.001	0.001	0.000	0.000	0.000	0.000
110	A	122	PHE	0	-0.042	-0.038	48.253	0.000	0.000	0.000	0.000	0.000	0.000
111	A	123	ASN	0	0.013	0.020	53.345	0.001	0.001	0.000	0.000	0.000	0.000
112	A	124	ASN	0	-0.011	0.001	56.132	0.001	0.001	0.000	0.000	0.000	0.000
113	A	125	HIS	0	-0.014	-0.003	52.282	0.000	0.000	0.000	0.000	0.000	0.000
114	A	126	LYS	1	0.794	0.898	52.112	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	127	ASP	-1	-0.921	-0.970	56.825	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	128	GLU	-1	-0.924	-0.960	60.076	0.001	0.001	0.000	0.000	0.000	0.000
117	A	129	SER	0	-0.038	-0.028	60.514	0.000	0.000	0.000	0.000	0.000	0.000
118	A	130	GLY	0	0.027	0.026	57.556	0.001	0.001	0.000	0.000	0.000	0.000
119	A	131	VAL	0	-0.033	-0.019	55.299	0.000	0.000	0.000	0.000	0.000	0.000
120	A	132	PHE	0	0.013	0.017	49.779	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	133	LYS	1	0.917	0.955	54.757	0.005	0.005	0.000	0.000	0.000	0.000
122	A	134	GLN	0	0.079	0.021	55.977	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	135	SER	0	-0.017	-0.010	56.943	0.000	0.000	0.000	0.000	0.000	0.000
124	A	136	LEU	0	-0.004	0.011	52.770	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	137	LYS	1	0.907	0.951	52.059	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	138	ASN	0	-0.113	-0.051	52.935	0.000	0.000	0.000	0.000	0.000	0.000
127	A	139	HIS	0	0.065	0.023	53.510	0.000	0.000	0.000	0.000	0.000	0.000
128	A	140	VAL	0	0.064	0.036	47.802	0.000	0.000	0.000	0.000	0.000	0.000
129	A	141	GLU	-1	-0.823	-0.905	48.709	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	142	GLY	0	0.021	0.016	48.935	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	143	LEU	0	-0.019	-0.005	47.787	0.000	0.000	0.000	0.000	0.000	0.000
132	A	144	LEU	0	0.009	-0.006	43.042	0.000	0.000	0.000	0.000	0.000	0.000
133	A	145	GLU	-1	-0.823	-0.904	44.620	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	146	LEU	0	-0.043	-0.019	46.020	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	147	TYR	0	-0.007	-0.020	37.357	0.002	0.002	0.000	0.000	0.000	0.000
136	A	148	GLU	-1	-0.797	-0.900	39.569	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	149	ALA	0	-0.049	-0.015	41.528	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	150	THR	0	-0.042	-0.028	41.645	0.000	0.000	0.000	0.000	0.000	0.000
139	A	151	SER	0	0.032	0.007	37.543	0.001	0.001	0.000	0.000	0.000	0.000
140	A	152	MET	0	-0.070	-0.014	38.334	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	153	ARG	1	0.770	0.891	37.762	0.004	0.004	0.000	0.000	0.000	0.000
142	A	154	VAL	0	0.017	0.014	40.020	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	155	PRO	0	-0.016	-0.019	39.188	0.002	0.002	0.000	0.000	0.000	0.000
144	A	156	GLY	0	0.022	0.012	41.824	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	157	GLU	-1	-0.705	-0.805	44.551	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	158	ILE	0	0.046	0.009	45.878	0.000	0.000	0.000	0.000	0.000	0.000
147	A	159	ILE	0	0.009	0.020	47.671	0.000	0.000	0.000	0.000	0.000	0.000
148	A	160	LEU	0	0.033	0.002	44.456	0.000	0.000	0.000	0.000	0.000	0.000
149	A	161	GLU	-1	-0.786	-0.876	41.164	0.003	0.003	0.000	0.000	0.000	0.000
150	A	162	ASP	-1	-0.862	-0.927	44.284	0.005	0.005	0.000	0.000	0.000	0.000
151	A	163	ALA	0	-0.025	-0.029	46.504	0.000	0.000	0.000	0.000	0.000	0.000
152	A	164	LEU	0	-0.007	0.026	38.915	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	165	VAL	0	0.048	0.021	42.880	0.000	0.000	0.000	0.000	0.000	0.000
154	A	166	PHE	0	-0.005	0.006	44.269	0.000	0.000	0.000	0.000	0.000	0.000
155	A	167	THR	0	-0.006	-0.024	44.550	0.000	0.000	0.000	0.000	0.000	0.000
156	A	168	GLN	0	0.072	0.044	37.746	0.001	0.001	0.000	0.000	0.000	0.000
157	A	169	SER	0	-0.047	-0.013	42.812	0.000	0.000	0.000	0.000	0.000	0.000
158	A	170	HIS	0	-0.025	-0.040	45.063	0.000	0.000	0.000	0.000	0.000	0.000
159	A	171	LEU	0	0.013	-0.003	43.317	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	172	SER	0	-0.017	-0.022	41.585	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	173	ILE	0	-0.037	-0.008	43.204	0.000	0.000	0.000	0.000	0.000	0.000
162	A	174	ILE	0	0.015	0.009	46.475	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	175	ALA	0	0.025	0.019	42.659	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	176	LYS	1	0.862	0.941	44.062	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	177	ASP	-1	-0.872	-0.936	45.222	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	178	THR	0	-0.019	-0.024	46.741	0.000	0.000	0.000	0.000	0.000	0.000
167	A	179	LEU	0	-0.001	0.022	43.109	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	180	SER	0	-0.030	-0.034	46.419	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	181	ILE	0	-0.058	-0.014	49.453	0.000	0.000	0.000	0.000	0.000	0.000
170	A	182	ASN	0	-0.003	-0.021	48.144	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	183	PRO	0	0.095	0.050	44.730	0.000	0.000	0.000	0.000	0.000	0.000
172	A	184	ALA	0	0.045	0.029	43.378	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	185	LEU	0	0.009	0.010	43.393	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	186	SER	0	-0.001	-0.015	43.158	0.000	0.000	0.000	0.000	0.000	0.000
175	A	187	THR	0	-0.062	-0.032	38.326	0.000	0.000	0.000	0.000	0.000	0.000
176	A	188	GLU	-1	-0.788	-0.875	39.257	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	189	ILE	0	-0.021	-0.012	40.455	0.000	0.000	0.000	0.000	0.000	0.000
178	A	190	GLN	0	0.028	0.002	37.042	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	ARG	1	0.730	0.842	35.536	0.042	0.042	0.000	0.000	0.000	0.000
180	A	192	ALA	0	0.033	0.027	35.552	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	193	LEU	0	-0.040	-0.012	37.057	0.001	0.001	0.000	0.000	0.000	0.000
182	A	194	LYS	1	0.838	0.937	31.167	0.020	0.020	0.000	0.000	0.000	0.000
183	A	195	LYS	1	0.866	0.920	27.092	0.044	0.044	0.000	0.000	0.000	0.000
184	A	196	PRO	0	0.055	0.055	33.446	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	197	LEU	0	-0.016	-0.032	34.979	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	198	TRP	0	-0.095	-0.062	35.912	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	199	LYS	1	0.888	0.938	29.431	0.024	0.024	0.000	0.000	0.000	0.000
188	A	200	ARG	1	0.771	0.896	31.007	0.038	0.038	0.000	0.000	0.000	0.000
189	A	201	LEU	0	0.050	0.025	27.390	0.000	0.000	0.000	0.000	0.000	0.000
190	A	202	PRO	0	0.045	0.016	31.502	0.001	0.001	0.000	0.000	0.000	0.000
191	A	203	ARG	1	0.906	0.964	31.548	0.093	0.093	0.000	0.000	0.000	0.000
192	A	204	ILE	0	0.034	0.006	27.558	0.000	0.000	0.000	0.000	0.000	0.000
193	A	205	GLU	-1	-0.719	-0.833	31.970	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	206	ALA	0	0.027	0.027	35.350	0.003	0.003	0.000	0.000	0.000	0.000
195	A	207	VAL	0	-0.011	-0.009	32.173	0.003	0.003	0.000	0.000	0.000	0.000
196	A	208	GLN	0	-0.025	-0.005	31.684	0.007	0.007	0.000	0.000	0.000	0.000
197	A	209	TYR	0	-0.012	-0.015	36.447	0.005	0.005	0.000	0.000	0.000	0.000
198	A	210	ILE	0	-0.002	0.002	38.725	0.003	0.003	0.000	0.000	0.000	0.000
199	A	211	PRO	0	-0.010	0.000	38.523	0.003	0.003	0.000	0.000	0.000	0.000
200	A	212	PHE	0	0.035	0.015	41.292	0.003	0.003	0.000	0.000	0.000	0.000
201	A	213	TYR	0	0.003	-0.025	43.050	0.002	0.002	0.000	0.000	0.000	0.000
202	A	214	GLU	-1	-0.845	-0.911	44.603	-0.046	-0.046	0.000	0.000	0.000	0.000
203	A	215	GLN	0	-0.095	-0.056	45.129	0.003	0.003	0.000	0.000	0.000	0.000
204	A	216	GLN	0	-0.014	-0.002	47.241	0.001	0.001	0.000	0.000	0.000	0.000
205	A	217	ASP	-1	-0.869	-0.937	49.577	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	218	SER	0	-0.078	-0.036	53.334	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	219	HIS	0	-0.012	0.025	49.630	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	220	ASN	0	0.053	0.014	51.217	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	221	LYS	1	0.900	0.921	50.848	0.030	0.030	0.000	0.000	0.000	0.000
210	A	222	THR	0	-0.039	-0.028	51.207	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	223	LEU	0	-0.004	-0.007	48.114	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	224	ILE	0	0.029	0.023	44.331	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	225	LYS	1	0.946	0.983	46.003	0.041	0.041	0.000	0.000	0.000	0.000
214	A	226	LEU	0	0.007	-0.002	46.334	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	227	ALA	0	0.019	0.004	42.846	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	228	LYS	1	0.796	0.895	41.718	0.048	0.048	0.000	0.000	0.000	0.000
217	A	229	LEU	0	-0.019	-0.011	41.601	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	230	GLU	-1	-0.756	-0.884	41.934	-0.070	-0.070	0.000	0.000	0.000	0.000
219	A	231	PHE	0	-0.037	0.004	33.643	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	232	ASN	0	0.073	0.032	37.212	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	233	LEU	0	0.013	0.015	37.724	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	234	LEU	0	-0.016	-0.005	35.300	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	235	GLN	0	-0.039	-0.042	32.281	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	236	SER	0	-0.011	-0.016	33.079	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	237	LEU	0	0.010	0.033	34.151	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	238	HIS	0	-0.048	-0.039	30.000	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	239	ARG	1	0.894	0.945	28.821	0.134	0.134	0.000	0.000	0.000	0.000
228	A	240	GLU	-1	-0.888	-0.943	29.857	-0.129	-0.129	0.000	0.000	0.000	0.000
229	A	241	GLU	-1	-0.744	-0.797	28.947	-0.144	-0.144	0.000	0.000	0.000	0.000
230	A	242	LEU	0	0.031	0.020	22.824	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	243	SER	0	-0.005	0.002	25.432	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	244	GLN	0	-0.076	-0.056	26.999	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	245	LEU	0	-0.004	-0.003	23.186	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	246	SER	0	-0.014	-0.020	22.195	-0.034	-0.034	0.000	0.000	0.000	0.000
235	A	247	LYS	1	0.826	0.914	22.545	0.163	0.163	0.000	0.000	0.000	0.000
236	A	248	TRP	0	0.011	0.008	19.963	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	249	TRP	0	-0.005	-0.016	13.769	0.015	0.015	0.000	0.000	0.000	0.000
238	A	250	LYS	1	0.830	0.894	19.046	0.302	0.302	0.000	0.000	0.000	0.000
239	A	251	ALA	0	-0.050	-0.020	20.670	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	252	PHE	0	0.008	0.010	14.365	0.000	0.000	0.000	0.000	0.000	0.000
241	A	253	ASP	-1	-0.843	-0.898	17.006	-0.609	-0.609	0.000	0.000	0.000	0.000
242	A	254	VAL	0	0.074	0.033	11.558	-0.028	-0.028	0.000	0.000	0.000	0.000
243	A	255	LYS	1	0.890	0.952	11.293	0.644	0.644	0.000	0.000	0.000	0.000
244	A	256	ASN	0	-0.083	-0.068	11.379	-0.182	-0.182	0.000	0.000	0.000	0.000
245	A	257	ASN	0	-0.062	-0.034	13.174	0.005	0.005	0.000	0.000	0.000	0.000
246	A	258	ALA	0	0.000	0.000	10.869	0.077	0.077	0.000	0.000	0.000	0.000
247	A	259	PRO	0	-0.008	0.014	7.407	-0.116	-0.116	0.000	0.000	0.000	0.000
248	A	260	TYR	0	-0.004	0.008	4.828	-0.753	-0.753	0.000	0.000	0.000	0.000
249	A	261	SER	0	-0.034	-0.013	4.971	-0.218	-0.185	-0.001	-0.003	-0.028	0.000
250	A	262	ARG	1	0.837	0.896	7.556	0.516	0.516	0.000	0.000	0.000	0.000
251	A	263	ASP	-1	-0.855	-0.927	9.424	-0.503	-0.503	0.000	0.000	0.000	0.000
252	A	264	ARG	1	0.789	0.873	10.820	0.679	0.679	0.000	0.000	0.000	0.000
253	A	265	ILE	0	0.063	0.042	14.819	0.059	0.059	0.000	0.000	0.000	0.000
254	A	266	VAL	0	-0.029	-0.013	18.221	0.042	0.042	0.000	0.000	0.000	0.000
255	A	267	GLU	-1	-0.814	-0.912	15.455	-0.325	-0.325	0.000	0.000	0.000	0.000
256	A	268	CYS	0	-0.011	0.010	16.760	0.025	0.025	0.000	0.000	0.000	0.000
257	A	269	TYR	0	0.000	-0.034	19.338	0.033	0.033	0.000	0.000	0.000	0.000
258	A	270	PHE	0	-0.020	-0.008	21.538	0.028	0.028	0.000	0.000	0.000	0.000
259	A	271	TRP	0	0.063	0.026	17.286	0.021	0.021	0.000	0.000	0.000	0.000
260	A	272	ALA	0	0.020	0.003	22.774	0.019	0.019	0.000	0.000	0.000	0.000
261	A	273	LEU	0	-0.085	-0.036	25.140	0.018	0.018	0.000	0.000	0.000	0.000
262	A	274	ALA	0	-0.030	-0.007	26.105	0.013	0.013	0.000	0.000	0.000	0.000
263	A	275	SER	0	-0.051	-0.023	27.728	0.013	0.013	0.000	0.000	0.000	0.000
264	A	276	ARG	1	0.872	0.911	29.375	0.086	0.086	0.000	0.000	0.000	0.000
265	A	277	PHE	0	0.060	0.046	31.637	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	278	GLU	-1	-0.766	-0.864	32.866	-0.081	-0.081	0.000	0.000	0.000	0.000
267	A	279	PRO	0	0.034	0.021	35.553	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	280	GLN	0	0.019	0.002	37.065	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	281	TYR	0	0.018	-0.002	33.706	0.001	0.001	0.000	0.000	0.000	0.000
270	A	282	SER	0	-0.021	-0.016	32.663	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	283	ARG	1	0.975	0.970	31.396	0.113	0.113	0.000	0.000	0.000	0.000
272	A	284	ALA	0	0.015	0.015	30.636	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	285	ARG	1	0.774	0.844	28.304	0.112	0.112	0.000	0.000	0.000	0.000
274	A	286	ILE	0	-0.010	-0.005	26.585	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	287	PHE	0	0.014	-0.001	25.696	-0.018	-0.018	0.000	0.000	0.000	0.000
276	A	288	LEU	0	0.038	0.020	24.340	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	289	ALA	0	0.012	0.002	22.377	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	290	LYS	1	0.837	0.932	20.822	0.177	0.177	0.000	0.000	0.000	0.000
279	A	291	VAL	0	0.020	0.013	20.341	-0.028	-0.028	0.000	0.000	0.000	0.000
280	A	292	ILE	0	0.018	0.006	17.996	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	293	ALA	0	-0.014	-0.007	16.423	-0.033	-0.033	0.000	0.000	0.000	0.000
282	A	294	LEU	0	-0.041	-0.022	15.520	-0.058	-0.058	0.000	0.000	0.000	0.000
283	A	295	VAL	0	-0.005	0.007	15.969	-0.023	-0.023	0.000	0.000	0.000	0.000
284	A	296	THR	0	-0.009	-0.005	11.463	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	297	LEU	0	-0.043	-0.020	11.424	-0.074	-0.074	0.000	0.000	0.000	0.000
286	A	298	ILE	0	-0.007	-0.018	11.365	-0.066	-0.066	0.000	0.000	0.000	0.000
287	A	299	ASP	-1	-0.807	-0.917	12.046	-0.227	-0.227	0.000	0.000	0.000	0.000
288	A	300	ASP	-1	-0.837	-0.901	7.406	-0.981	-0.981	0.000	0.000	0.000	0.000
289	A	301	ILE	0	-0.111	-0.051	7.659	-0.163	-0.163	0.000	0.000	0.000	0.000
290	A	302	TYR	0	-0.016	-0.045	10.238	0.092	0.092	0.000	0.000	0.000	0.000
291	A	303	ASP	-1	-0.965	-0.954	7.979	0.174	0.174	0.000	0.000	0.000	0.000
292	A	304	ALA	0	-0.026	-0.013	5.391	0.165	0.165	0.000	0.000	0.000	0.000
293	A	305	TYR	0	-0.077	-0.051	5.106	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	306	GLY	0	0.009	0.022	7.739	0.117	0.117	0.000	0.000	0.000	0.000
295	A	307	THR	0	0.000	-0.020	11.423	0.099	0.099	0.000	0.000	0.000	0.000
296	A	308	TYR	0	0.039	-0.007	13.691	-0.066	-0.066	0.000	0.000	0.000	0.000
297	A	309	GLU	-1	-0.905	-0.968	17.092	0.071	0.071	0.000	0.000	0.000	0.000
298	A	310	GLU	-1	-0.830	-0.896	13.101	-0.129	-0.129	0.000	0.000	0.000	0.000
299	A	311	LEU	0	0.028	0.027	13.085	-0.041	-0.041	0.000	0.000	0.000	0.000
300	A	312	LYS	1	0.896	0.963	17.001	-0.034	-0.034	0.000	0.000	0.000	0.000
301	A	313	ILE	0	-0.032	-0.018	19.909	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	314	PHE	0	0.027	0.001	17.610	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	315	THR	0	0.038	0.000	19.642	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	316	GLU	-1	-0.837	-0.890	21.449	-0.064	-0.064	0.000	0.000	0.000	0.000
305	A	317	ALA	0	0.042	0.005	22.115	0.001	0.001	0.000	0.000	0.000	0.000
306	A	318	ILE	0	-0.013	0.018	20.445	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	319	GLU	-1	-0.802	-0.873	23.687	-0.066	-0.066	0.000	0.000	0.000	0.000
308	A	320	ARG	1	0.758	0.854	26.818	0.078	0.078	0.000	0.000	0.000	0.000
309	A	321	TRP	0	-0.011	-0.001	25.055	0.000	0.000	0.000	0.000	0.000	0.000
310	A	322	SER	0	0.056	0.012	27.285	0.006	0.006	0.000	0.000	0.000	0.000
311	A	323	ILE	0	0.054	0.022	25.350	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	324	THR	0	-0.047	-0.032	27.535	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	325	CYS	0	-0.063	-0.022	26.419	0.005	0.005	0.000	0.000	0.000	0.000
314	A	326	LEU	0	0.046	0.018	21.974	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	327	ASP	-1	-0.901	-0.962	23.306	-0.148	-0.148	0.000	0.000	0.000	0.000
316	A	328	MET	0	-0.145	-0.038	24.378	0.013	0.013	0.000	0.000	0.000	0.000
317	A	329	ILE	0	-0.018	-0.001	18.863	0.009	0.009	0.000	0.000	0.000	0.000
318	A	330	PRO	0	0.060	0.022	16.136	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	331	GLU	-1	-0.813	-0.903	16.525	-0.258	-0.258	0.000	0.000	0.000	0.000
320	A	332	TYR	0	-0.060	-0.046	11.586	-0.069	-0.069	0.000	0.000	0.000	0.000
321	A	333	MET	0	0.011	0.016	13.808	-0.055	-0.055	0.000	0.000	0.000	0.000
322	A	334	LYS	1	0.823	0.914	15.613	0.224	0.224	0.000	0.000	0.000	0.000
323	A	335	PRO	0	-0.001	0.002	15.709	0.031	0.031	0.000	0.000	0.000	0.000
324	A	336	ILE	0	0.029	0.016	13.220	0.030	0.030	0.000	0.000	0.000	0.000
325	A	337	TYR	0	0.008	-0.019	17.153	0.035	0.035	0.000	0.000	0.000	0.000
326	A	338	LYS	1	0.829	0.891	20.176	0.241	0.241	0.000	0.000	0.000	0.000
327	A	339	LEU	0	0.001	0.010	18.063	0.025	0.025	0.000	0.000	0.000	0.000
328	A	340	PHE	0	0.040	0.015	19.821	0.023	0.023	0.000	0.000	0.000	0.000
329	A	341	MET	0	-0.015	0.002	21.659	0.028	0.028	0.000	0.000	0.000	0.000
330	A	342	ASP	-1	-0.824	-0.868	24.699	-0.193	-0.193	0.000	0.000	0.000	0.000
331	A	343	THR	0	-0.045	-0.027	23.132	0.010	0.010	0.000	0.000	0.000	0.000
332	A	344	TYR	0	0.020	-0.016	22.718	0.015	0.015	0.000	0.000	0.000	0.000
333	A	345	THR	0	-0.004	-0.013	27.270	0.017	0.017	0.000	0.000	0.000	0.000
334	A	346	GLU	-1	-0.875	-0.927	28.674	-0.168	-0.168	0.000	0.000	0.000	0.000
335	A	347	MET	0	-0.039	-0.021	29.691	0.013	0.013	0.000	0.000	0.000	0.000
336	A	348	GLU	-1	-0.843	-0.920	31.371	-0.095	-0.095	0.000	0.000	0.000	0.000
337	A	349	GLU	-1	-0.950	-0.978	33.235	-0.108	-0.108	0.000	0.000	0.000	0.000
338	A	350	ILE	0	-0.054	-0.028	32.738	0.007	0.007	0.000	0.000	0.000	0.000
339	A	351	LEU	0	0.001	-0.012	33.520	0.008	0.008	0.000	0.000	0.000	0.000
340	A	352	ALA	0	-0.006	0.012	37.045	0.007	0.007	0.000	0.000	0.000	0.000
341	A	353	LYS	1	0.902	0.963	39.193	0.085	0.085	0.000	0.000	0.000	0.000
342	A	354	GLU	-1	-0.901	-0.946	38.996	-0.082	-0.082	0.000	0.000	0.000	0.000
343	A	355	GLY	0	0.002	0.012	41.852	0.004	0.004	0.000	0.000	0.000	0.000
344	A	356	LYS	1	0.779	0.871	38.824	0.079	0.079	0.000	0.000	0.000	0.000
345	A	357	THR	0	0.095	0.029	37.507	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	358	ASN	0	-0.021	-0.010	36.983	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	359	ILE	0	0.040	0.035	35.462	0.001	0.001	0.000	0.000	0.000	0.000
348	A	360	PHE	0	0.007	0.007	29.448	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	361	ASN	0	0.003	-0.019	32.395	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	362	CYS	0	-0.048	-0.015	33.055	0.002	0.002	0.000	0.000	0.000	0.000
351	A	363	GLY	0	0.021	0.004	30.681	0.001	0.001	0.000	0.000	0.000	0.000
352	A	364	LYS	1	0.829	0.918	28.452	0.093	0.093	0.000	0.000	0.000	0.000
353	A	365	GLU	-1	-0.795	-0.883	27.788	-0.072	-0.072	0.000	0.000	0.000	0.000
354	A	366	PHE	0	0.011	-0.003	27.255	0.003	0.003	0.000	0.000	0.000	0.000
355	A	367	VAL	0	-0.059	-0.018	22.885	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	368	LYS	1	0.807	0.901	23.268	0.076	0.076	0.000	0.000	0.000	0.000
357	A	369	ASP	-1	-0.831	-0.918	24.268	-0.046	-0.046	0.000	0.000	0.000	0.000
358	A	370	PHE	0	-0.031	-0.008	17.202	0.013	0.013	0.000	0.000	0.000	0.000
359	A	371	VAL	0	0.023	0.005	18.737	0.002	0.002	0.000	0.000	0.000	0.000
360	A	372	ARG	1	0.710	0.817	20.204	0.068	0.068	0.000	0.000	0.000	0.000
361	A	373	ASN	0	-0.016	-0.032	22.155	0.025	0.025	0.000	0.000	0.000	0.000
362	A	374	LEU	0	0.040	0.034	15.358	0.016	0.016	0.000	0.000	0.000	0.000
363	A	375	MET	0	-0.073	-0.018	17.813	0.018	0.018	0.000	0.000	0.000	0.000
364	A	376	VAL	0	-0.057	-0.019	19.733	0.022	0.022	0.000	0.000	0.000	0.000
365	A	377	GLU	-1	-0.832	-0.920	17.085	0.036	0.036	0.000	0.000	0.000	0.000
366	A	378	ALA	0	0.012	0.008	16.569	0.032	0.032	0.000	0.000	0.000	0.000
367	A	379	GLN	0	-0.074	-0.041	17.760	0.022	0.022	0.000	0.000	0.000	0.000
368	A	380	TRP	0	-0.001	0.000	20.246	0.014	0.014	0.000	0.000	0.000	0.000
369	A	381	ALA	0	0.012	0.027	16.352	0.019	0.019	0.000	0.000	0.000	0.000
370	A	382	ASN	0	-0.073	-0.028	18.428	0.042	0.042	0.000	0.000	0.000	0.000
371	A	383	GLU	-1	-0.926	-0.947	20.115	0.078	0.078	0.000	0.000	0.000	0.000
372	A	384	GLY	0	-0.003	0.003	22.403	0.005	0.005	0.000	0.000	0.000	0.000
373	A	385	HIS	0	-0.095	-0.053	23.485	0.002	0.002	0.000	0.000	0.000	0.000
374	A	386	ILE	0	-0.001	-0.014	22.907	0.011	0.011	0.000	0.000	0.000	0.000
375	A	387	PRO	0	0.026	0.012	21.074	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	388	THR	0	-0.010	0.003	23.920	-0.017	-0.017	0.000	0.000	0.000	0.000
377	A	389	THR	0	-0.058	-0.055	25.259	0.010	0.010	0.000	0.000	0.000	0.000
378	A	390	GLU	-1	-0.875	-0.934	26.985	0.055	0.055	0.000	0.000	0.000	0.000
379	A	391	GLU	-1	-0.850	-0.941	25.810	0.048	0.048	0.000	0.000	0.000	0.000
380	A	392	LEU	0	-0.002	0.018	19.898	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	393	ASP	-1	-0.779	-0.880	23.117	0.033	0.033	0.000	0.000	0.000	0.000
382	A	394	SER	0	-0.073	-0.025	25.706	-0.014	-0.014	0.000	0.000	0.000	0.000
383	A	395	VAL	0	0.048	0.014	21.661	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	396	ALA	0	0.048	0.035	21.344	-0.012	-0.012	0.000	0.000	0.000	0.000
385	A	397	VAL	0	-0.087	-0.048	22.286	-0.013	-0.013	0.000	0.000	0.000	0.000
386	A	398	ILE	0	-0.077	-0.033	22.893	-0.014	-0.014	0.000	0.000	0.000	0.000
387	A	399	THR	0	0.006	0.000	18.177	-0.020	-0.020	0.000	0.000	0.000	0.000
388	A	400	GLY	0	0.027	0.037	18.333	-0.018	-0.018	0.000	0.000	0.000	0.000
389	A	401	GLY	0	-0.012	-0.016	20.018	-0.016	-0.016	0.000	0.000	0.000	0.000
390	A	402	ALA	0	-0.069	-0.024	21.609	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	403	ASN	0	0.084	0.029	25.064	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	404	LEU	0	0.071	0.060	21.021	0.001	0.001	0.000	0.000	0.000	0.000
393	A	405	LEU	0	0.022	0.017	21.414	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	406	THR	0	-0.006	-0.006	25.148	0.001	0.001	0.000	0.000	0.000	0.000
395	A	407	THR	0	-0.017	-0.024	28.205	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	408	THR	0	-0.026	-0.020	25.145	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	409	CYS	0	-0.065	-0.043	27.893	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	410	TYR	0	-0.044	-0.046	30.322	0.003	0.003	0.000	0.000	0.000	0.000
399	A	411	LEU	0	-0.028	-0.004	28.831	0.002	0.002	0.000	0.000	0.000	0.000
400	A	412	GLY	0	-0.011	0.001	31.321	0.000	0.000	0.000	0.000	0.000	0.000
401	A	413	MET	0	-0.063	-0.029	32.260	0.003	0.003	0.000	0.000	0.000	0.000
402	A	414	SER	0	0.073	0.028	35.514	0.008	0.008	0.000	0.000	0.000	0.000
403	A	415	ASP	-1	-0.977	-0.989	37.337	-0.070	-0.070	0.000	0.000	0.000	0.000
404	A	416	ILE	0	-0.011	-0.005	38.170	0.005	0.005	0.000	0.000	0.000	0.000
405	A	417	VAL	0	-0.069	-0.009	35.784	0.004	0.004	0.000	0.000	0.000	0.000
406	A	418	THR	0	-0.014	-0.018	39.133	0.000	0.000	0.000	0.000	0.000	0.000
407	A	419	LYS	1	0.875	0.916	39.766	0.036	0.036	0.000	0.000	0.000	0.000
408	A	420	GLU	-1	-0.803	-0.902	40.272	-0.041	-0.041	0.000	0.000	0.000	0.000
409	A	421	ALA	0	0.007	0.016	37.477	0.001	0.001	0.000	0.000	0.000	0.000
410	A	422	PHE	0	0.024	0.003	32.575	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	423	GLU	-1	-0.820	-0.893	36.148	-0.035	-0.035	0.000	0.000	0.000	0.000
412	A	424	TRP	0	0.007	0.006	33.424	0.001	0.001	0.000	0.000	0.000	0.000
413	A	425	ALA	0	-0.021	-0.016	32.381	0.002	0.002	0.000	0.000	0.000	0.000
414	A	426	VAL	0	-0.012	-0.008	32.798	0.000	0.000	0.000	0.000	0.000	0.000
415	A	427	SER	0	-0.095	-0.057	34.402	0.005	0.005	0.000	0.000	0.000	0.000
416	A	428	GLU	-1	-0.943	-0.950	31.695	-0.010	-0.010	0.000	0.000	0.000	0.000
417	A	429	PRO	0	-0.021	0.004	32.874	0.005	0.005	0.000	0.000	0.000	0.000
418	A	430	PRO	0	0.027	-0.015	33.339	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	431	LEU	0	-0.015	0.005	32.800	0.001	0.001	0.000	0.000	0.000	0.000
420	A	432	LEU	0	0.012	0.001	29.132	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	433	ARG	1	1.016	1.016	28.482	0.006	0.006	0.000	0.000	0.000	0.000
422	A	434	TYR	0	-0.049	-0.035	28.770	0.003	0.003	0.000	0.000	0.000	0.000
423	A	435	LYS	1	0.921	0.976	24.742	0.082	0.082	0.000	0.000	0.000	0.000
424	A	436	GLY	0	0.025	0.013	24.478	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	437	ILE	0	0.028	0.020	24.094	0.004	0.004	0.000	0.000	0.000	0.000
426	A	438	LEU	0	-0.023	-0.017	25.216	0.008	0.008	0.000	0.000	0.000	0.000
427	A	439	GLY	0	0.003	-0.001	22.642	0.002	0.002	0.000	0.000	0.000	0.000
428	A	440	ARG	1	0.869	0.922	20.148	-0.055	-0.055	0.000	0.000	0.000	0.000
429	A	441	ARG	1	0.836	0.913	21.151	-0.031	-0.031	0.000	0.000	0.000	0.000
430	A	442	LEU	0	-0.032	-0.030	22.601	0.008	0.008	0.000	0.000	0.000	0.000
431	A	443	ASN	0	0.043	0.021	15.153	0.003	0.003	0.000	0.000	0.000	0.000
432	A	444	ASP	-1	-0.855	-0.909	17.942	0.103	0.103	0.000	0.000	0.000	0.000
433	A	445	LEU	0	-0.104	-0.050	19.927	0.019	0.019	0.000	0.000	0.000	0.000
434	A	446	ALA	0	-0.081	-0.044	18.159	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	447	GLY	0	-0.054	-0.017	15.136	0.023	0.023	0.000	0.000	0.000	0.000
436	A	448	HIS	0	0.005	0.019	11.567	-0.051	-0.051	0.000	0.000	0.000	0.000
437	A	458	SER	0	0.010	-0.022	18.688	0.003	0.003	0.000	0.000	0.000	0.000
438	A	459	SER	0	0.066	0.057	16.907	-0.012	-0.012	0.000	0.000	0.000	0.000
439	A	460	SER	0	-0.024	-0.014	18.947	0.002	0.002	0.000	0.000	0.000	0.000
440	A	461	VAL	0	0.050	0.010	21.859	-0.011	-0.011	0.000	0.000	0.000	0.000
441	A	462	GLU	-1	-0.899	-0.974	20.241	0.214	0.214	0.000	0.000	0.000	0.000
442	A	463	SER	0	0.051	0.041	22.384	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	464	TYR	0	0.050	0.026	24.395	-0.009	-0.009	0.000	0.000	0.000	0.000
444	A	465	MET	0	-0.091	-0.041	27.063	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	466	LYS	1	0.796	0.897	25.585	-0.159	-0.159	0.000	0.000	0.000	0.000
446	A	467	GLU	-1	-0.887	-0.923	28.518	0.081	0.081	0.000	0.000	0.000	0.000
447	A	468	TYR	0	-0.056	-0.041	30.280	-0.009	-0.009	0.000	0.000	0.000	0.000
448	A	469	ASN	0	-0.076	-0.028	31.965	0.000	0.000	0.000	0.000	0.000	0.000
449	A	470	VAL	0	-0.025	0.001	31.472	-0.006	-0.006	0.000	0.000	0.000	0.000
450	A	471	SER	0	0.028	-0.005	31.357	0.007	0.007	0.000	0.000	0.000	0.000
451	A	472	GLU	-1	-0.855	-0.961	26.365	0.096	0.096	0.000	0.000	0.000	0.000
452	A	473	GLU	-1	-0.930	-0.961	29.567	0.050	0.050	0.000	0.000	0.000	0.000
453	A	474	TYR	0	0.004	0.006	32.089	-0.007	-0.007	0.000	0.000	0.000	0.000
454	A	475	ALA	0	0.041	0.019	28.632	-0.004	-0.004	0.000	0.000	0.000	0.000
455	A	476	LYS	1	0.949	0.986	24.005	-0.084	-0.084	0.000	0.000	0.000	0.000
456	A	477	ASN	0	-0.041	-0.030	29.313	-0.011	-0.011	0.000	0.000	0.000	0.000
457	A	478	LEU	0	-0.029	-0.001	31.985	-0.006	-0.006	0.000	0.000	0.000	0.000
458	A	479	LEU	0	0.015	0.002	25.604	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	480	TYR	0	0.023	0.000	25.261	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	481	LYS	1	0.818	0.904	30.331	-0.027	-0.027	0.000	0.000	0.000	0.000
461	A	482	GLN	0	0.030	0.021	28.807	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	483	VAL	0	0.027	0.007	27.034	-0.005	-0.005	0.000	0.000	0.000	0.000
463	A	484	GLU	-1	-0.883	-0.945	30.128	-0.010	-0.010	0.000	0.000	0.000	0.000
464	A	485	ASP	-1	-0.876	-0.934	33.472	0.012	0.012	0.000	0.000	0.000	0.000
465	A	486	LEU	0	0.037	0.026	28.690	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	487	TRP	0	0.023	0.012	27.720	-0.008	-0.008	0.000	0.000	0.000	0.000
467	A	488	LYS	1	0.851	0.934	33.361	-0.008	-0.008	0.000	0.000	0.000	0.000
468	A	489	ASP	-1	-0.800	-0.891	34.817	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	490	ILE	0	-0.021	-0.018	30.319	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	491	ASN	0	-0.033	-0.013	34.863	-0.007	-0.007	0.000	0.000	0.000	0.000
471	A	492	ARG	1	0.805	0.874	37.787	0.005	0.005	0.000	0.000	0.000	0.000
472	A	493	GLU	-1	-0.830	-0.917	36.142	-0.016	-0.016	0.000	0.000	0.000	0.000
473	A	494	TYR	0	-0.028	-0.011	36.777	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	495	LEU	0	-0.025	-0.008	38.524	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	496	ILE	0	-0.012	0.004	40.914	0.000	0.000	0.000	0.000	0.000	0.000
476	A	497	THR	0	-0.047	-0.023	38.060	0.000	0.000	0.000	0.000	0.000	0.000
477	A	498	LYS	1	0.817	0.897	41.161	0.026	0.026	0.000	0.000	0.000	0.000
478	A	499	THR	0	0.004	0.007	40.458	0.000	0.000	0.000	0.000	0.000	0.000
479	A	500	ILE	0	-0.010	0.015	35.361	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	501	PRO	0	0.039	0.021	39.290	0.002	0.002	0.000	0.000	0.000	0.000
481	A	502	ARG	1	0.967	0.969	39.195	0.040	0.040	0.000	0.000	0.000	0.000
482	A	503	PRO	0	-0.020	-0.003	38.560	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	504	LEU	0	0.062	0.018	34.538	-0.005	-0.005	0.000	0.000	0.000	0.000
484	A	505	LEU	0	-0.008	0.018	34.379	-0.003	-0.003	0.000	0.000	0.000	0.000
485	A	506	VAL	0	-0.043	-0.024	35.047	0.000	0.000	0.000	0.000	0.000	0.000
486	A	507	ALA	0	0.030	0.014	31.639	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	508	VAL	0	0.010	0.007	30.574	-0.005	-0.005	0.000	0.000	0.000	0.000
488	A	509	ILE	0	-0.031	-0.016	30.482	0.000	0.000	0.000	0.000	0.000	0.000
489	A	510	ASN	0	-0.042	-0.027	30.532	0.007	0.007	0.000	0.000	0.000	0.000
490	A	511	LEU	0	0.009	-0.001	25.154	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	512	VAL	0	-0.043	-0.023	26.157	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	513	HIS	0	0.046	0.020	27.266	0.003	0.003	0.000	0.000	0.000	0.000
493	A	514	PHE	0	-0.009	-0.009	20.965	0.003	0.003	0.000	0.000	0.000	0.000
494	A	515	LEU	0	0.002	0.013	22.170	-0.008	-0.008	0.000	0.000	0.000	0.000
495	A	516	ASP	-1	-0.795	-0.872	22.773	-0.028	-0.028	0.000	0.000	0.000	0.000
496	A	517	VAL	0	-0.080	-0.044	22.701	0.004	0.004	0.000	0.000	0.000	0.000
497	A	518	LEU	0	-0.063	-0.029	16.985	-0.005	-0.005	0.000	0.000	0.000	0.000
498	A	519	TYR	0	0.013	-0.003	16.551	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	520	ALA	0	-0.016	0.029	20.020	0.016	0.016	0.000	0.000	0.000	0.000
500	A	521	ALA	0	0.023	-0.009	20.303	0.013	0.013	0.000	0.000	0.000	0.000
501	A	522	LYS	1	0.834	0.896	15.087	0.010	0.010	0.000	0.000	0.000	0.000
502	A	523	ASP	-1	-0.708	-0.842	11.189	-0.209	-0.209	0.000	0.000	0.000	0.000
503	A	524	ALA	0	-0.113	-0.057	13.141	-0.026	-0.026	0.000	0.000	0.000	0.000
504	A	525	PHE	0	0.077	0.024	12.111	-0.024	-0.024	0.000	0.000	0.000	0.000
505	A	526	THR	0	-0.031	0.020	7.505	-0.087	-0.087	0.000	0.000	0.000	0.000
506	A	527	ALA	0	-0.012	-0.002	9.758	-0.023	-0.023	0.000	0.000	0.000	0.000
507	A	528	MET	0	0.027	0.004	12.213	-0.017	-0.017	0.000	0.000	0.000	0.000
508	A	529	GLY	0	-0.012	0.010	15.792	0.020	0.020	0.000	0.000	0.000	0.000
509	A	530	GLU	-1	-0.779	-0.890	18.867	-0.120	-0.120	0.000	0.000	0.000	0.000
510	A	531	GLU	-1	-0.937	-0.961	21.946	-0.053	-0.053	0.000	0.000	0.000	0.000
511	A	532	TYR	0	0.076	0.026	18.786	0.005	0.005	0.000	0.000	0.000	0.000
512	A	533	LYS	1	0.887	0.930	19.861	0.126	0.126	0.000	0.000	0.000	0.000
513	A	534	ASN	0	-0.055	-0.059	21.841	-0.007	-0.007	0.000	0.000	0.000	0.000
514	A	535	LEU	0	0.035	0.040	24.665	0.003	0.003	0.000	0.000	0.000	0.000
515	A	536	VAL	0	0.066	0.050	21.434	0.003	0.003	0.000	0.000	0.000	0.000
516	A	537	LYS	1	0.872	0.932	24.363	0.122	0.122	0.000	0.000	0.000	0.000
517	A	538	SER	0	-0.094	-0.047	27.023	0.007	0.007	0.000	0.000	0.000	0.000
518	A	539	LEU	0	0.028	0.011	28.023	0.006	0.006	0.000	0.000	0.000	0.000
519	A	540	LEU	0	-0.011	0.004	25.129	0.001	0.001	0.000	0.000	0.000	0.000
520	A	541	VAL	0	-0.057	-0.020	26.764	-0.004	-0.004	0.000	0.000	0.000	0.000
521	A	542	TYR	0	-0.015	-0.014	29.548	0.002	0.002	0.000	0.000	0.000	0.000
522	A	543	PRO	0	0.055	0.062	32.967	0.001	0.001	0.000	0.000	0.000	0.000
523	A	544	MET	0	-0.016	-0.018	36.155	0.004	0.004	0.000	0.000	0.000	0.000
524	A	545	SER	0	-0.013	-0.006	39.040	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	546	ILE	0	0.024	0.009	41.711	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ALA)