FMO DATABASE

FMODB ID: LJKY9

Calculation Name: 3VA6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VA6

Chain ID: A

ChEMBL ID:

UniProt ID: Q89YQ8

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	750
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-18609815.410148
FMO2-HF: Nuclear repulsion	18308301.86002
FMO2-HF: Total energy	-301513.550128
FMO2-MP2: Total energy	-302400.853219

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:36:TYR)

Summations of interaction energy for fragment #1(A:36:TYR)

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.
-49.605	-46.541	33.889	-17.459	-19.488	-0.067

Interaction energy analysis for fragmet #1(A:36:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.070

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	38	GLN	0	-0.056	-0.038	3.332	-2.905	-0.654	-0.005	-1.026	-1.220	0.004
4	A	39	PHE	0	-0.005	0.009	2.544	-2.133	-0.369	0.596	-0.601	-1.759	-0.004
5	A	40	ASP	-1	-0.931	-0.969	6.690	0.544	0.544	0.000	0.000	0.000	0.000
6	A	41	ASN	0	0.022	0.028	9.726	-0.090	-0.090	0.000	0.000	0.000	0.000
7	A	42	ILE	0	0.010	0.017	11.657	0.011	0.011	0.000	0.000	0.000	0.000
8	A	43	TYR	0	-0.054	-0.050	14.136	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	44	LEU	0	0.000	-0.004	17.374	0.006	0.006	0.000	0.000	0.000	0.000
10	A	45	GLY	0	0.020	0.021	20.278	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	46	ALA	0	-0.039	-0.024	22.005	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	47	GLU	-1	-0.948	-0.977	24.196	0.046	0.046	0.000	0.000	0.000	0.000
13	A	48	ALA	0	-0.016	-0.009	22.048	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	49	SER	0	0.028	0.019	19.565	0.008	0.008	0.000	0.000	0.000	0.000
15	A	50	VAL	0	-0.029	0.001	17.890	0.003	0.003	0.000	0.000	0.000	0.000
16	A	51	VAL	0	-0.015	-0.001	14.479	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	52	SER	0	-0.112	-0.117	15.463	0.003	0.003	0.000	0.000	0.000	0.000
18	A	53	CYS	0	-0.039	-0.010	14.964	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	54	PHE	0	0.056	0.033	11.140	0.014	0.014	0.000	0.000	0.000	0.000
20	A	55	LEU	0	-0.037	-0.011	14.875	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	56	GLN	0	0.035	0.028	14.298	0.014	0.014	0.000	0.000	0.000	0.000
22	A	57	ASP	-1	-0.772	-0.862	16.935	0.048	0.048	0.000	0.000	0.000	0.000
23	A	58	SER	0	-0.048	-0.061	19.665	0.010	0.010	0.000	0.000	0.000	0.000
24	A	59	GLU	-1	-0.904	-0.951	21.895	0.040	0.040	0.000	0.000	0.000	0.000
25	A	60	GLY	0	0.022	0.018	17.928	0.011	0.011	0.000	0.000	0.000	0.000
26	A	61	LEU	0	-0.021	0.018	17.225	0.026	0.026	0.000	0.000	0.000	0.000
27	A	62	ILE	0	0.002	0.007	13.286	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	63	TRP	0	-0.046	-0.054	16.587	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	64	ILE	0	0.021	0.007	15.286	0.005	0.005	0.000	0.000	0.000	0.000
30	A	65	GLY	0	0.018	0.008	17.573	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	66	SER	0	0.042	0.002	18.424	0.003	0.003	0.000	0.000	0.000	0.000
32	A	67	ASN	0	-0.015	-0.026	20.658	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	68	LYS	1	0.925	0.954	23.293	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	69	GLY	0	0.102	0.073	24.114	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	70	LEU	0	-0.036	0.002	21.183	0.005	0.005	0.000	0.000	0.000	0.000
36	A	71	PHE	0	0.038	-0.001	20.076	0.000	0.000	0.000	0.000	0.000	0.000
37	A	72	SER	0	0.015	0.029	19.746	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	73	TYR	0	0.020	-0.001	14.164	0.001	0.001	0.000	0.000	0.000	0.000
39	A	74	ASP	-1	-0.701	-0.831	17.816	0.169	0.169	0.000	0.000	0.000	0.000
40	A	75	GLY	0	0.038	0.042	16.227	0.006	0.006	0.000	0.000	0.000	0.000
41	A	76	TYR	0	-0.074	-0.047	17.301	0.032	0.032	0.000	0.000	0.000	0.000
42	A	77	SER	0	-0.026	-0.010	20.143	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	78	THR	0	-0.016	-0.008	18.520	0.000	0.000	0.000	0.000	0.000	0.000
44	A	79	GLN	0	0.006	-0.005	21.089	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	80	GLN	0	-0.012	0.012	23.484	0.005	0.005	0.000	0.000	0.000	0.000
46	A	81	HIS	1	0.834	0.896	23.681	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	82	PHE	0	0.033	0.020	24.801	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	83	THR	0	0.016	0.013	29.554	0.006	0.006	0.000	0.000	0.000	0.000
49	A	84	TYR	0	0.019	0.012	32.530	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	85	GLY	0	-0.028	-0.010	33.426	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	86	GLU	-1	-0.893	-0.942	33.912	0.022	0.022	0.000	0.000	0.000	0.000
52	A	87	ASN	0	0.005	-0.006	33.332	0.002	0.002	0.000	0.000	0.000	0.000
53	A	88	ASN	0	-0.001	-0.019	29.901	0.001	0.001	0.000	0.000	0.000	0.000
54	A	89	ASN	0	-0.093	-0.027	28.637	0.003	0.003	0.000	0.000	0.000	0.000
55	A	90	THR	0	0.012	0.000	27.803	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	91	ARG	1	0.959	0.990	20.407	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	92	ILE	0	-0.015	0.011	21.539	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	93	TYR	0	-0.135	-0.067	21.414	0.004	0.004	0.000	0.000	0.000	0.000
59	A	94	CYS	0	0.011	0.025	19.746	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	95	GLY	0	0.042	-0.010	20.276	0.006	0.006	0.000	0.000	0.000	0.000
61	A	96	VAL	0	-0.017	0.003	20.211	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	97	ILE	0	0.034	0.021	20.236	0.006	0.006	0.000	0.000	0.000	0.000
63	A	98	ILE	0	-0.021	-0.006	23.572	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	99	ASP	-1	-0.836	-0.938	27.176	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	100	ASN	0	-0.026	0.009	25.896	0.007	0.007	0.000	0.000	0.000	0.000
66	A	101	THR	0	-0.004	-0.007	27.249	0.008	0.008	0.000	0.000	0.000	0.000
67	A	102	TYR	0	-0.036	0.004	27.780	0.005	0.005	0.000	0.000	0.000	0.000
68	A	103	LEU	0	-0.009	0.006	22.115	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	104	TYR	0	0.017	0.011	24.998	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	105	MET	0	-0.003	-0.016	23.130	0.001	0.001	0.000	0.000	0.000	0.000
71	A	106	GLY	0	0.042	0.016	24.049	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	107	THR	0	0.007	-0.005	25.174	0.008	0.008	0.000	0.000	0.000	0.000
73	A	108	ASP	-1	-0.779	-0.856	27.822	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	109	ASN	0	-0.003	-0.025	30.323	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	110	GLY	0	0.031	0.031	31.113	0.000	0.000	0.000	0.000	0.000	0.000
76	A	111	ILE	0	-0.037	-0.028	28.221	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	112	LEU	0	-0.038	0.013	27.470	0.001	0.001	0.000	0.000	0.000	0.000
78	A	113	VAL	0	0.025	0.015	28.261	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	114	TYR	0	-0.090	-0.100	25.833	0.004	0.004	0.000	0.000	0.000	0.000
80	A	115	ASN	0	0.044	0.023	28.139	0.002	0.002	0.000	0.000	0.000	0.000
81	A	116	TYR	0	0.038	0.013	25.149	0.001	0.001	0.000	0.000	0.000	0.000
82	A	117	ARG	1	0.870	0.938	27.312	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	118	ALA	0	-0.021	-0.010	29.976	0.003	0.003	0.000	0.000	0.000	0.000
84	A	119	ASP	-1	-0.751	-0.825	30.194	0.048	0.048	0.000	0.000	0.000	0.000
85	A	120	ARG	1	0.884	0.935	31.214	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	121	TYR	0	-0.010	-0.014	28.348	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	122	GLU	-1	-0.904	-0.954	32.915	0.008	0.008	0.000	0.000	0.000	0.000
88	A	123	GLN	0	0.036	0.010	33.161	0.000	0.000	0.000	0.000	0.000	0.000
89	A	124	PRO	0	-0.017	-0.003	34.178	0.000	0.000	0.000	0.000	0.000	0.000
90	A	125	GLU	-1	-0.925	-0.984	37.275	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	126	THR	0	-0.070	-0.019	36.624	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	127	ASP	-1	-0.896	-0.922	37.915	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	128	PHE	0	-0.048	-0.035	33.196	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	129	PRO	0	-0.005	0.002	32.492	0.001	0.001	0.000	0.000	0.000	0.000
95	A	130	THR	0	0.011	-0.014	32.909	0.001	0.001	0.000	0.000	0.000	0.000
96	A	131	ASP	-1	-0.909	-0.957	29.708	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	132	VAL	0	-0.030	-0.004	26.027	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	133	ARG	1	0.901	0.940	23.798	0.036	0.036	0.000	0.000	0.000	0.000
99	A	134	THR	0	0.046	0.024	22.206	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	135	MET	0	-0.068	-0.009	22.377	0.001	0.001	0.000	0.000	0.000	0.000
101	A	136	ALA	0	0.018	0.018	22.179	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	137	LEU	0	0.015	0.022	23.282	0.003	0.003	0.000	0.000	0.000	0.000
103	A	138	GLN	0	-0.001	-0.011	24.593	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	139	GLY	0	-0.046	-0.012	27.226	0.005	0.005	0.000	0.000	0.000	0.000
105	A	140	ASP	-1	-0.821	-0.926	28.858	-0.043	-0.043	0.000	0.000	0.000	0.000
106	A	141	THR	0	-0.057	-0.031	30.427	0.007	0.007	0.000	0.000	0.000	0.000
107	A	142	LEU	0	-0.001	-0.006	25.897	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	143	TRP	0	-0.013	-0.022	26.617	0.004	0.004	0.000	0.000	0.000	0.000
109	A	144	LEU	0	0.006	-0.008	27.097	0.003	0.003	0.000	0.000	0.000	0.000
110	A	145	GLY	0	0.029	-0.001	26.911	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	146	ALA	0	0.029	0.019	27.194	0.005	0.005	0.000	0.000	0.000	0.000
112	A	147	LEU	0	0.028	0.006	28.323	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	148	ASN	0	-0.001	0.019	30.593	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	149	GLY	0	0.005	0.010	32.348	0.002	0.002	0.000	0.000	0.000	0.000
115	A	150	LEU	0	0.001	0.021	28.753	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	151	TYR	0	-0.006	-0.024	31.271	0.003	0.003	0.000	0.000	0.000	0.000
117	A	152	THR	0	-0.007	0.002	31.305	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	153	TYR	0	0.019	0.001	32.031	0.004	0.004	0.000	0.000	0.000	0.000
119	A	154	GLN	0	-0.035	-0.013	32.698	0.001	0.001	0.000	0.000	0.000	0.000
120	A	155	LEU	0	0.056	0.030	29.709	0.004	0.004	0.000	0.000	0.000	0.000
121	A	156	GLN	0	0.039	0.048	34.421	0.004	0.004	0.000	0.000	0.000	0.000
122	A	157	SER	0	-0.092	-0.065	37.731	0.003	0.003	0.000	0.000	0.000	0.000
123	A	158	ARG	1	0.941	0.969	37.257	0.019	0.019	0.000	0.000	0.000	0.000
124	A	159	LYS	1	0.916	0.975	38.344	0.036	0.036	0.000	0.000	0.000	0.000
125	A	160	LEU	0	0.052	0.020	34.822	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	161	THR	0	-0.069	-0.026	36.558	0.002	0.002	0.000	0.000	0.000	0.000
127	A	162	SER	0	-0.018	-0.010	35.974	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	163	PHE	0	-0.020	-0.005	34.197	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	164	ASP	-1	-0.776	-0.913	35.587	-0.054	-0.054	0.000	0.000	0.000	0.000
130	A	165	THR	0	-0.006	0.001	36.344	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	166	ARG	1	0.836	0.912	37.960	0.048	0.048	0.000	0.000	0.000	0.000
132	A	167	ARG	1	0.938	0.971	40.803	0.051	0.051	0.000	0.000	0.000	0.000
133	A	168	ASN	0	-0.055	-0.040	36.804	0.003	0.003	0.000	0.000	0.000	0.000
134	A	169	GLY	0	0.034	0.022	36.780	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	170	LEU	0	0.006	0.023	31.293	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	171	PRO	0	0.005	0.011	30.694	0.006	0.006	0.000	0.000	0.000	0.000
137	A	172	ASN	0	-0.017	-0.034	31.307	0.006	0.006	0.000	0.000	0.000	0.000
138	A	173	ASN	0	0.041	0.004	32.275	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	174	THR	0	-0.042	-0.013	28.501	0.003	0.003	0.000	0.000	0.000	0.000
140	A	175	ILE	0	-0.068	-0.029	25.733	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	176	TYR	0	0.007	-0.002	22.565	0.009	0.009	0.000	0.000	0.000	0.000
142	A	177	SER	0	0.025	-0.014	19.964	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	178	ILE	0	-0.034	-0.001	21.934	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	179	ILE	0	-0.009	0.015	17.901	0.005	0.005	0.000	0.000	0.000	0.000
145	A	180	ARG	1	0.915	0.947	21.145	0.150	0.150	0.000	0.000	0.000	0.000
146	A	181	THR	0	-0.034	-0.049	20.265	0.000	0.000	0.000	0.000	0.000	0.000
147	A	182	LYS	1	0.936	0.952	18.321	0.247	0.247	0.000	0.000	0.000	0.000
148	A	183	ASP	-1	-0.853	-0.878	22.454	-0.187	-0.187	0.000	0.000	0.000	0.000
149	A	184	ASN	0	-0.056	-0.037	24.986	0.015	0.015	0.000	0.000	0.000	0.000
150	A	185	GLN	0	-0.012	0.015	25.631	0.024	0.024	0.000	0.000	0.000	0.000
151	A	186	ILE	0	0.005	0.012	24.845	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	187	TYR	0	0.022	-0.003	22.471	0.002	0.002	0.000	0.000	0.000	0.000
153	A	188	VAL	0	0.019	0.000	24.051	0.006	0.006	0.000	0.000	0.000	0.000
154	A	189	GLY	0	0.041	0.006	23.505	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	190	THR	0	-0.025	-0.022	24.569	0.014	0.014	0.000	0.000	0.000	0.000
156	A	191	TYR	0	0.031	-0.001	26.398	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	192	ASN	0	-0.049	-0.029	28.426	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	193	GLY	0	0.070	0.050	27.639	0.001	0.001	0.000	0.000	0.000	0.000
159	A	194	LEU	0	0.000	0.018	22.661	0.005	0.005	0.000	0.000	0.000	0.000
160	A	195	CYS	0	-0.108	-0.037	26.373	0.006	0.006	0.000	0.000	0.000	0.000
161	A	196	ARG	1	0.936	0.959	26.819	0.158	0.158	0.000	0.000	0.000	0.000
162	A	197	TYR	0	0.019	0.026	28.688	0.010	0.010	0.000	0.000	0.000	0.000
163	A	198	ILE	0	-0.001	0.013	31.144	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	199	PRO	0	-0.002	-0.017	32.666	0.007	0.007	0.000	0.000	0.000	0.000
165	A	200	SER	0	-0.048	-0.019	35.430	0.006	0.006	0.000	0.000	0.000	0.000
166	A	201	ASN	0	0.025	0.002	38.080	0.003	0.003	0.000	0.000	0.000	0.000
167	A	202	GLY	0	0.022	0.021	37.222	0.003	0.003	0.000	0.000	0.000	0.000
168	A	203	LYS	1	0.921	0.971	36.813	0.072	0.072	0.000	0.000	0.000	0.000
169	A	204	PHE	0	0.023	-0.002	30.325	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	205	GLU	-1	-0.901	-0.942	31.619	-0.131	-0.131	0.000	0.000	0.000	0.000
171	A	206	GLY	0	0.007	-0.003	30.615	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	207	ILE	0	0.020	0.008	25.224	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	208	PRO	0	-0.026	-0.002	27.885	0.001	0.001	0.000	0.000	0.000	0.000
174	A	209	LEU	0	0.002	-0.004	23.057	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	210	PRO	0	-0.027	-0.022	25.507	0.013	0.013	0.000	0.000	0.000	0.000
176	A	211	VAL	0	0.051	0.039	27.869	0.000	0.000	0.000	0.000	0.000	0.000
177	A	212	HIS	1	0.887	0.941	25.179	0.165	0.165	0.000	0.000	0.000	0.000
178	A	213	SER	0	0.033	0.014	30.179	0.004	0.004	0.000	0.000	0.000	0.000
179	A	214	SER	0	-0.020	-0.013	27.734	0.004	0.004	0.000	0.000	0.000	0.000
180	A	215	GLN	0	-0.008	0.014	25.016	0.004	0.004	0.000	0.000	0.000	0.000
181	A	216	SER	0	0.047	0.015	30.455	0.002	0.002	0.000	0.000	0.000	0.000
182	A	217	ASN	0	-0.111	-0.054	28.850	0.007	0.007	0.000	0.000	0.000	0.000
183	A	218	LEU	0	0.006	0.007	25.143	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	219	PHE	0	0.043	0.028	23.657	0.000	0.000	0.000	0.000	0.000	0.000
185	A	220	VAL	0	-0.061	-0.021	21.391	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	221	ASN	0	-0.036	-0.024	18.822	0.020	0.020	0.000	0.000	0.000	0.000
187	A	222	SER	0	0.000	0.002	14.330	0.022	0.022	0.000	0.000	0.000	0.000
188	A	223	LEU	0	-0.027	-0.026	16.939	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	224	LEU	0	0.009	0.019	10.572	0.023	0.023	0.000	0.000	0.000	0.000
190	A	225	GLU	-1	-0.815	-0.907	14.934	-0.312	-0.312	0.000	0.000	0.000	0.000
191	A	226	ASP	-1	-0.758	-0.864	12.070	-1.003	-1.003	0.000	0.000	0.000	0.000
192	A	227	THR	0	0.031	-0.001	14.277	0.040	0.040	0.000	0.000	0.000	0.000
193	A	228	THR	0	-0.005	0.006	13.015	0.092	0.092	0.000	0.000	0.000	0.000
194	A	229	ARG	1	0.783	0.872	8.996	1.609	1.609	0.000	0.000	0.000	0.000
195	A	230	GLN	0	-0.062	-0.016	15.779	0.095	0.095	0.000	0.000	0.000	0.000
196	A	231	CYS	0	-0.040	-0.009	15.573	0.012	0.012	0.000	0.000	0.000	0.000
197	A	232	VAL	0	-0.048	-0.029	17.228	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	233	TRP	0	-0.014	-0.012	12.209	0.028	0.028	0.000	0.000	0.000	0.000
199	A	234	ILE	0	0.002	-0.010	15.734	0.054	0.054	0.000	0.000	0.000	0.000
200	A	235	GLY	0	0.030	0.021	16.667	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	236	THR	0	-0.033	-0.030	17.381	0.034	0.034	0.000	0.000	0.000	0.000
202	A	237	GLU	-1	-0.782	-0.874	19.731	-0.110	-0.110	0.000	0.000	0.000	0.000
203	A	238	GLY	0	0.001	0.000	20.507	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	239	TYR	0	-0.062	-0.017	19.579	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	240	LEU	0	0.023	0.026	12.627	0.023	0.023	0.000	0.000	0.000	0.000
206	A	241	PHE	0	-0.025	-0.030	17.089	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	242	GLN	0	0.085	0.052	15.231	0.003	0.003	0.000	0.000	0.000	0.000
208	A	243	TYR	0	-0.004	0.004	18.297	0.036	0.036	0.000	0.000	0.000	0.000
209	A	244	PHE	0	0.055	0.018	18.747	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	245	PRO	0	0.011	-0.010	21.786	0.025	0.025	0.000	0.000	0.000	0.000
211	A	246	SER	0	-0.015	0.002	23.868	0.017	0.017	0.000	0.000	0.000	0.000
212	A	247	THR	0	-0.007	-0.012	25.980	0.013	0.013	0.000	0.000	0.000	0.000
213	A	248	GLY	0	0.000	0.013	26.725	0.015	0.015	0.000	0.000	0.000	0.000
214	A	249	GLN	0	-0.032	-0.003	23.422	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	250	ILE	0	0.005	-0.003	23.109	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	251	LYS	1	0.865	0.948	17.435	0.553	0.553	0.000	0.000	0.000	0.000
217	A	252	GLN	0	-0.016	-0.024	20.333	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	253	THR	0	-0.058	-0.046	14.552	0.035	0.035	0.000	0.000	0.000	0.000
219	A	254	GLU	-1	-0.852	-0.923	13.467	-0.612	-0.612	0.000	0.000	0.000	0.000
220	A	255	ALA	0	-0.023	-0.024	16.921	0.037	0.037	0.000	0.000	0.000	0.000
221	A	256	PHE	0	0.006	0.019	12.656	0.008	0.008	0.000	0.000	0.000	0.000
222	A	257	HIS	0	0.005	-0.020	17.820	0.019	0.019	0.000	0.000	0.000	0.000
223	A	258	ASN	0	-0.051	-0.032	20.041	0.006	0.006	0.000	0.000	0.000	0.000
224	A	259	ASN	0	0.021	0.029	15.862	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	260	SER	0	-0.078	-0.057	17.802	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	261	ILE	0	-0.006	-0.004	13.906	0.005	0.005	0.000	0.000	0.000	0.000
227	A	262	LYS	1	0.877	0.918	14.965	0.064	0.064	0.000	0.000	0.000	0.000
228	A	263	SER	0	-0.018	-0.006	11.852	0.028	0.028	0.000	0.000	0.000	0.000
229	A	264	LEU	0	-0.048	-0.014	10.462	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	265	ALA	0	0.024	0.015	7.250	0.098	0.098	0.000	0.000	0.000	0.000
231	A	266	LEU	0	-0.012	0.004	6.673	-0.173	-0.173	0.000	0.000	0.000	0.000
232	A	267	ASP	-1	-0.704	-0.817	1.540	-33.499	-45.455	29.247	-11.774	-5.516	-0.082
233	A	268	GLY	0	0.033	0.013	4.261	-0.222	-0.073	-0.001	-0.029	-0.119	0.000
234	A	269	ASN	0	-0.073	-0.033	4.533	1.846	1.997	-0.001	-0.003	-0.146	0.000
235	A	270	GLY	0	-0.042	-0.014	6.239	0.499	0.499	0.000	0.000	0.000	0.000
236	A	271	ASP	-1	-0.857	-0.929	3.989	-4.150	-3.957	-0.001	-0.024	-0.167	0.000
237	A	272	LEU	0	-0.074	-0.029	5.380	0.198	0.198	0.000	0.000	0.000	0.000
238	A	273	LEU	0	0.013	0.009	2.501	-2.677	-0.866	1.983	-1.080	-2.713	0.013
239	A	274	ALA	0	0.002	-0.020	6.499	0.140	0.140	0.000	0.000	0.000	0.000
240	A	275	GLY	0	0.048	0.017	9.980	0.093	0.093	0.000	0.000	0.000	0.000
241	A	276	THR	0	-0.009	-0.015	10.898	-0.069	-0.069	0.000	0.000	0.000	0.000
242	A	277	ASP	-1	-0.856	-0.935	13.552	-0.065	-0.065	0.000	0.000	0.000	0.000
243	A	278	ASN	0	-0.026	-0.025	13.813	0.026	0.026	0.000	0.000	0.000	0.000
244	A	279	GLY	0	0.038	0.033	9.797	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	280	LEU	0	-0.029	-0.006	4.037	-0.517	-0.011	0.010	-0.102	-0.413	0.001
246	A	281	TYR	0	0.001	0.002	7.303	-0.078	-0.078	0.000	0.000	0.000	0.000
247	A	282	VAL	0	0.004	0.005	3.031	-0.934	0.353	0.262	-0.383	-1.166	0.003
248	A	283	TYR	0	-0.039	-0.044	6.000	0.116	0.116	0.000	0.000	0.000	0.000
249	A	284	HIS	0	-0.009	0.013	7.525	-0.110	-0.110	0.000	0.000	0.000	0.000
250	A	285	ASN	0	0.018	-0.016	8.831	0.257	0.257	0.000	0.000	0.000	0.000
251	A	286	ASP	-1	-0.781	-0.880	12.596	-0.563	-0.563	0.000	0.000	0.000	0.000
252	A	287	THR	0	-0.078	-0.025	15.505	0.029	0.029	0.000	0.000	0.000	0.000
253	A	288	THR	0	-0.052	-0.038	9.761	0.065	0.065	0.000	0.000	0.000	0.000
254	A	289	PRO	0	-0.036	-0.018	11.032	-0.044	-0.044	0.000	0.000	0.000	0.000
255	A	290	LEU	0	0.035	0.032	9.067	-0.196	-0.196	0.000	0.000	0.000	0.000
256	A	291	GLN	0	-0.037	-0.008	2.765	-2.862	-0.767	0.231	-0.838	-1.488	-0.005
257	A	292	HIS	0	-0.047	-0.040	6.781	0.090	0.090	0.000	0.000	0.000	0.000
258	A	293	ILE	0	-0.023	0.000	2.851	-1.079	0.009	0.386	-0.276	-1.198	0.000
259	A	294	ILE	0	-0.007	-0.017	6.063	0.102	0.102	0.000	0.000	0.000	0.000
260	A	295	HIS	0	-0.086	-0.057	8.711	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	296	ASP	-1	-0.846	-0.919	10.626	0.143	0.143	0.000	0.000	0.000	0.000
262	A	297	SER	0	-0.028	-0.021	12.638	0.021	0.021	0.000	0.000	0.000	0.000
263	A	298	ARG	1	0.875	0.917	15.604	-0.094	-0.094	0.000	0.000	0.000	0.000
264	A	299	ASN	0	0.006	0.018	10.868	0.023	0.023	0.000	0.000	0.000	0.000
265	A	300	ILE	0	0.048	0.010	12.554	-0.035	-0.035	0.000	0.000	0.000	0.000
266	A	301	GLN	0	-0.014	-0.004	8.964	0.075	0.075	0.000	0.000	0.000	0.000
267	A	302	SER	0	-0.004	0.015	7.869	-0.082	-0.082	0.000	0.000	0.000	0.000
268	A	303	LEU	0	0.046	0.030	6.434	0.016	0.016	0.000	0.000	0.000	0.000
269	A	304	THR	0	0.021	0.024	7.814	0.081	0.081	0.000	0.000	0.000	0.000
270	A	305	ASN	0	-0.019	-0.028	10.870	0.011	0.011	0.000	0.000	0.000	0.000
271	A	306	ASN	0	0.088	0.040	11.022	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	307	ILE	0	-0.014	0.028	12.314	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	308	ILE	0	0.001	0.012	8.212	0.020	0.020	0.000	0.000	0.000	0.000
274	A	309	TRP	0	-0.075	-0.049	12.409	-0.029	-0.029	0.000	0.000	0.000	0.000
275	A	310	ASN	0	-0.022	-0.027	12.362	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	311	ILE	0	0.012	0.024	6.230	0.044	0.044	0.000	0.000	0.000	0.000
277	A	312	PHE	0	-0.019	0.000	8.192	-0.111	-0.111	0.000	0.000	0.000	0.000
278	A	313	ALA	0	0.038	0.032	7.375	0.177	0.177	0.000	0.000	0.000	0.000
279	A	314	ASP	-1	-0.766	-0.862	8.536	0.221	0.221	0.000	0.000	0.000	0.000
280	A	315	GLN	0	0.000	-0.036	10.863	-0.052	-0.052	0.000	0.000	0.000	0.000
281	A	316	GLU	-1	-0.964	-0.987	11.978	0.213	0.213	0.000	0.000	0.000	0.000
282	A	317	HIS	0	-0.031	-0.023	7.444	-0.055	-0.055	0.000	0.000	0.000	0.000
283	A	318	ASN	0	-0.039	-0.029	6.415	0.459	0.459	0.000	0.000	0.000	0.000
284	A	319	ILE	0	-0.022	-0.005	2.802	-2.151	-0.355	0.532	-0.634	-1.694	0.006
285	A	320	TRP	0	-0.043	-0.020	4.891	-0.421	-0.330	-0.001	-0.002	-0.087	0.000
286	A	321	LEU	0	0.007	-0.003	4.428	-0.161	0.000	-0.001	-0.008	-0.152	0.000
287	A	322	GLY	0	0.024	0.002	8.187	-0.054	-0.054	0.000	0.000	0.000	0.000
288	A	323	THR	0	-0.005	-0.018	10.870	-0.019	-0.019	0.000	0.000	0.000	0.000
289	A	324	ASP	-1	-0.880	-0.953	13.585	0.014	0.014	0.000	0.000	0.000	0.000
290	A	325	TYR	0	-0.053	-0.031	15.308	0.000	0.000	0.000	0.000	0.000	0.000
291	A	326	GLY	0	0.064	0.032	14.688	0.002	0.002	0.000	0.000	0.000	0.000
292	A	327	ILE	0	-0.011	-0.001	10.653	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	328	SER	0	-0.018	-0.021	6.676	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	329	LEU	0	-0.016	0.015	7.248	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	330	SER	0	0.001	-0.016	2.821	-1.869	-0.298	0.653	-0.670	-1.554	-0.003
296	A	331	ARG	1	0.899	0.959	4.783	-0.740	-0.634	-0.001	-0.009	-0.096	0.000
297	A	332	TYR	0	-0.023	-0.008	5.728	0.739	0.739	0.000	0.000	0.000	0.000
298	A	333	ASN	0	0.018	-0.005	7.608	-0.219	-0.219	0.000	0.000	0.000	0.000
299	A	334	SER	0	0.101	0.029	10.273	-0.126	-0.126	0.000	0.000	0.000	0.000
300	A	335	ALA	0	-0.013	0.042	13.037	-0.050	-0.050	0.000	0.000	0.000	0.000
301	A	336	LEU	0	-0.179	-0.143	16.402	-0.043	-0.043	0.000	0.000	0.000	0.000
302	A	337	GLN	0	0.096	0.059	16.520	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	338	PHE	0	-0.007	-0.030	17.648	-0.024	-0.024	0.000	0.000	0.000	0.000
304	A	339	ILE	0	-0.005	0.001	19.124	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	340	PRO	0	-0.002	0.007	19.977	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	341	ILE	0	0.067	0.012	22.759	0.015	0.015	0.000	0.000	0.000	0.000
307	A	342	SER	0	-0.017	-0.001	24.024	0.010	0.010	0.000	0.000	0.000	0.000
308	A	343	GLN	0	-0.027	-0.021	21.434	0.019	0.019	0.000	0.000	0.000	0.000
309	A	344	ILE	0	-0.049	-0.014	25.580	0.011	0.011	0.000	0.000	0.000	0.000
310	A	345	THR	0	0.006	-0.027	28.900	0.007	0.007	0.000	0.000	0.000	0.000
311	A	346	GLY	0	0.066	0.032	28.497	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	347	THR	0	-0.167	-0.065	29.201	0.005	0.005	0.000	0.000	0.000	0.000
313	A	348	GLY	0	0.056	0.032	27.506	0.000	0.000	0.000	0.000	0.000	0.000
314	A	349	ASP	-1	-0.880	-0.916	28.224	-0.079	-0.079	0.000	0.000	0.000	0.000
315	A	350	GLY	0	0.068	0.035	28.254	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	351	ASN	0	-0.036	-0.051	28.538	0.009	0.009	0.000	0.000	0.000	0.000
317	A	352	GLN	0	-0.017	0.018	26.649	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	353	PHE	0	-0.023	-0.004	27.511	0.008	0.008	0.000	0.000	0.000	0.000
319	A	354	TYR	0	0.004	-0.013	30.451	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	355	SER	0	0.023	0.012	33.257	0.007	0.007	0.000	0.000	0.000	0.000
321	A	356	LEU	0	-0.032	-0.002	29.182	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	357	PHE	0	0.027	0.010	33.757	0.004	0.004	0.000	0.000	0.000	0.000
323	A	358	ARG	1	0.872	0.938	34.876	-0.048	-0.048	0.000	0.000	0.000	0.000
324	A	359	ASP	-1	-0.756	-0.858	37.181	0.018	0.018	0.000	0.000	0.000	0.000
325	A	360	SER	0	-0.071	-0.080	40.502	0.004	0.004	0.000	0.000	0.000	0.000
326	A	361	LYS	1	0.863	0.939	43.002	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	362	GLY	0	0.003	0.015	39.004	0.002	0.002	0.000	0.000	0.000	0.000
328	A	363	PHE	0	-0.089	-0.046	37.307	0.001	0.001	0.000	0.000	0.000	0.000
329	A	364	TYR	0	0.000	0.011	32.039	0.001	0.001	0.000	0.000	0.000	0.000
330	A	365	TRP	0	-0.028	-0.034	35.346	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	366	PHE	0	0.004	0.000	28.596	0.001	0.001	0.000	0.000	0.000	0.000
332	A	367	GLY	0	0.073	0.020	33.503	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	368	GLY	0	0.026	0.002	33.325	0.000	0.000	0.000	0.000	0.000	0.000
334	A	369	ALA	0	-0.052	-0.013	33.145	0.002	0.002	0.000	0.000	0.000	0.000
335	A	370	ASN	0	-0.070	-0.039	33.010	0.005	0.005	0.000	0.000	0.000	0.000
336	A	371	GLY	0	0.075	0.047	35.272	0.001	0.001	0.000	0.000	0.000	0.000
337	A	372	LEU	0	-0.023	-0.014	35.787	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	373	ILE	0	0.004	0.005	31.453	0.001	0.001	0.000	0.000	0.000	0.000
339	A	374	ARG	1	0.933	0.979	35.328	0.001	0.001	0.000	0.000	0.000	0.000
340	A	375	PHE	0	-0.013	-0.016	30.270	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	376	THR	0	0.024	0.014	34.412	0.004	0.004	0.000	0.000	0.000	0.000
342	A	377	ASP	-1	-0.781	-0.911	30.612	0.048	0.048	0.000	0.000	0.000	0.000
343	A	378	PRO	0	-0.019	0.001	28.108	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	379	ALA	0	0.004	0.020	24.975	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	380	GLY	0	-0.010	0.008	25.432	0.012	0.012	0.000	0.000	0.000	0.000
346	A	381	GLU	-1	-0.865	-0.936	26.484	0.045	0.045	0.000	0.000	0.000	0.000
347	A	382	ARG	1	0.894	0.932	28.859	-0.043	-0.043	0.000	0.000	0.000	0.000
348	A	383	HIS	1	0.875	0.939	27.772	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	384	ASP	-1	-0.954	-0.986	33.097	0.010	0.010	0.000	0.000	0.000	0.000
350	A	385	ALA	0	0.034	0.032	33.363	0.000	0.000	0.000	0.000	0.000	0.000
351	A	386	ILE	0	-0.066	-0.023	35.440	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	387	TRP	0	-0.048	-0.035	31.171	0.001	0.001	0.000	0.000	0.000	0.000
353	A	388	TYR	0	-0.015	0.011	37.293	0.000	0.000	0.000	0.000	0.000	0.000
354	A	389	ARG	1	0.850	0.901	34.492	0.052	0.052	0.000	0.000	0.000	0.000
355	A	390	MET	0	0.001	0.000	40.612	0.002	0.002	0.000	0.000	0.000	0.000
356	A	391	GLY	0	-0.031	-0.017	42.084	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	392	ASP	-1	-0.867	-0.920	40.625	-0.033	-0.033	0.000	0.000	0.000	0.000
358	A	393	LYS	1	0.923	0.941	43.222	0.036	0.036	0.000	0.000	0.000	0.000
359	A	394	THR	0	-0.036	-0.003	43.742	0.003	0.003	0.000	0.000	0.000	0.000
360	A	395	TYR	0	0.000	0.003	41.518	0.004	0.004	0.000	0.000	0.000	0.000
361	A	396	PRO	0	0.015	0.017	42.879	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	397	LEU	0	-0.013	-0.011	40.992	0.002	0.002	0.000	0.000	0.000	0.000
363	A	398	SER	0	-0.041	-0.041	44.922	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	399	HIS	0	0.052	0.014	41.805	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	400	ASN	0	0.036	0.032	38.301	0.005	0.005	0.000	0.000	0.000	0.000
366	A	401	ARG	1	0.904	0.965	35.546	0.061	0.061	0.000	0.000	0.000	0.000
367	A	402	ILE	0	-0.006	0.002	37.354	0.004	0.004	0.000	0.000	0.000	0.000
368	A	403	ARG	1	0.809	0.891	37.885	0.034	0.034	0.000	0.000	0.000	0.000
369	A	404	HIS	0	0.020	0.017	39.370	0.000	0.000	0.000	0.000	0.000	0.000
370	A	405	ILE	0	-0.006	0.009	37.146	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	406	TYR	0	0.039	0.027	40.880	0.002	0.002	0.000	0.000	0.000	0.000
372	A	407	GLU	-1	-0.769	-0.847	43.398	0.018	0.018	0.000	0.000	0.000	0.000
373	A	408	ASP	-1	-0.755	-0.869	45.227	0.010	0.010	0.000	0.000	0.000	0.000
374	A	409	LYS	1	0.875	0.933	48.782	-0.013	-0.013	0.000	0.000	0.000	0.000
375	A	410	GLU	-1	-0.871	-0.896	51.395	0.011	0.011	0.000	0.000	0.000	0.000
376	A	411	GLN	0	-0.038	-0.011	47.855	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	412	GLN	0	-0.038	-0.004	48.008	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	413	LEU	0	-0.013	0.006	41.927	0.000	0.000	0.000	0.000	0.000	0.000
379	A	414	TRP	0	0.016	-0.025	45.454	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	415	ILE	0	-0.030	-0.014	41.739	0.001	0.001	0.000	0.000	0.000	0.000
381	A	416	ALA	0	-0.001	0.004	42.975	0.000	0.000	0.000	0.000	0.000	0.000
382	A	417	THR	0	0.004	-0.002	42.348	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	418	ASP	-1	-0.817	-0.918	42.621	-0.037	-0.037	0.000	0.000	0.000	0.000
384	A	419	GLY	0	-0.013	-0.023	44.949	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	420	SER	0	0.012	-0.005	47.410	0.002	0.002	0.000	0.000	0.000	0.000
386	A	421	ILE	0	-0.032	0.003	47.061	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	422	ASN	0	-0.038	-0.027	46.248	0.000	0.000	0.000	0.000	0.000	0.000
388	A	423	ARG	1	0.925	0.960	47.574	0.002	0.002	0.000	0.000	0.000	0.000
389	A	424	TYR	0	-0.082	-0.071	43.519	0.000	0.000	0.000	0.000	0.000	0.000
390	A	425	ASP	-1	-0.819	-0.907	47.420	0.002	0.002	0.000	0.000	0.000	0.000
391	A	426	TYR	0	-0.034	-0.063	43.358	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	427	ALA	0	-0.047	-0.001	47.848	0.000	0.000	0.000	0.000	0.000	0.000
393	A	428	THR	0	-0.024	-0.016	50.236	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	429	ARG	1	0.918	0.965	43.395	0.000	0.000	0.000	0.000	0.000	0.000
395	A	430	GLN	0	0.023	0.020	45.717	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	431	PHE	0	0.006	-0.001	42.491	0.002	0.002	0.000	0.000	0.000	0.000
397	A	432	ILE	0	-0.023	0.003	47.837	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	433	HIS	0	-0.009	0.003	49.430	0.001	0.001	0.000	0.000	0.000	0.000
399	A	434	TYR	0	0.066	0.037	51.362	0.001	0.001	0.000	0.000	0.000	0.000
400	A	435	ASN	0	-0.001	0.009	52.755	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	436	ILE	0	0.022	0.010	53.555	0.001	0.001	0.000	0.000	0.000	0.000
402	A	437	VAL	0	-0.005	-0.011	56.282	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	438	ASP	-1	-0.776	-0.873	58.888	-0.011	-0.011	0.000	0.000	0.000	0.000
404	A	439	ASN	0	-0.033	-0.027	60.829	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	440	THR	0	-0.101	-0.045	63.305	0.000	0.000	0.000	0.000	0.000	0.000
406	A	441	GLY	0	0.064	0.035	61.568	0.000	0.000	0.000	0.000	0.000	0.000
407	A	442	THR	0	-0.128	-0.057	56.831	0.000	0.000	0.000	0.000	0.000	0.000
408	A	443	TYR	0	0.058	0.019	56.353	0.000	0.000	0.000	0.000	0.000	0.000
409	A	444	ASN	0	0.052	0.023	53.539	0.001	0.001	0.000	0.000	0.000	0.000
410	A	445	THR	0	0.059	0.011	50.870	0.000	0.000	0.000	0.000	0.000	0.000
411	A	446	ASN	0	-0.029	0.008	50.061	0.001	0.001	0.000	0.000	0.000	0.000
412	A	447	TRP	0	-0.032	0.004	46.707	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	448	THR	0	0.020	0.003	46.246	0.002	0.002	0.000	0.000	0.000	0.000
414	A	449	TYR	0	-0.059	-0.039	41.971	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	450	TYR	0	0.038	0.012	40.747	0.001	0.001	0.000	0.000	0.000	0.000
416	A	451	ILE	0	-0.008	0.005	45.018	0.000	0.000	0.000	0.000	0.000	0.000
417	A	452	PHE	0	-0.018	-0.001	46.036	0.002	0.002	0.000	0.000	0.000	0.000
418	A	453	GLU	-1	-0.749	-0.886	48.505	0.008	0.008	0.000	0.000	0.000	0.000
419	A	454	ASP	-1	-0.795	-0.888	51.352	0.009	0.009	0.000	0.000	0.000	0.000
420	A	455	THR	0	-0.044	-0.051	53.905	0.001	0.001	0.000	0.000	0.000	0.000
421	A	456	ALA	0	-0.074	-0.035	56.072	0.001	0.001	0.000	0.000	0.000	0.000
422	A	457	GLY	0	0.022	0.032	56.975	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	458	GLN	0	-0.046	-0.025	57.017	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	459	LEU	0	-0.041	-0.028	50.680	0.001	0.001	0.000	0.000	0.000	0.000
425	A	460	TRP	0	-0.038	-0.025	51.409	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	461	ILE	0	0.024	-0.004	49.568	0.000	0.000	0.000	0.000	0.000	0.000
427	A	462	SER	0	-0.031	-0.023	46.256	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	463	THR	0	0.007	0.010	48.273	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	464	CYS	0	-0.014	0.013	46.351	0.000	0.000	0.000	0.000	0.000	0.000
430	A	465	LEU	0	0.014	-0.025	48.576	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	466	GLY	0	-0.019	-0.014	51.995	0.001	0.001	0.000	0.000	0.000	0.000
432	A	467	GLY	0	0.023	0.021	52.767	0.002	0.002	0.000	0.000	0.000	0.000
433	A	468	ILE	0	0.002	-0.005	51.367	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	469	PHE	0	-0.003	-0.003	53.282	0.001	0.001	0.000	0.000	0.000	0.000
435	A	470	VAL	0	-0.039	-0.010	54.395	0.001	0.001	0.000	0.000	0.000	0.000
436	A	471	VAL	0	0.005	-0.002	56.001	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	472	ASP	-1	-0.781	-0.895	57.399	0.004	0.004	0.000	0.000	0.000	0.000
438	A	473	LYS	1	0.776	0.867	52.935	-0.009	-0.009	0.000	0.000	0.000	0.000
439	A	474	HIS	0	-0.046	-0.070	56.942	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	475	LYS	1	0.826	0.920	59.344	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	476	LEU	0	0.023	0.036	54.077	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	477	MET	0	-0.076	-0.038	54.960	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	478	GLN	0	-0.026	-0.028	57.515	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	479	SER	0	-0.066	-0.008	59.999	0.000	0.000	0.000	0.000	0.000	0.000
445	A	480	THR	0	-0.024	0.001	60.763	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	481	SER	0	0.028	-0.002	61.098	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	482	GLY	0	-0.057	-0.011	61.678	0.001	0.001	0.000	0.000	0.000	0.000
448	A	483	GLN	0	-0.057	-0.046	58.415	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	484	TYR	0	-0.027	-0.031	58.744	0.001	0.001	0.000	0.000	0.000	0.000
450	A	485	ILE	0	0.008	-0.001	59.785	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	486	ALA	0	-0.004	-0.004	58.503	0.001	0.001	0.000	0.000	0.000	0.000
452	A	487	GLU	-1	-0.774	-0.858	60.476	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	488	GLN	0	-0.047	-0.038	60.340	0.000	0.000	0.000	0.000	0.000	0.000
454	A	489	ASN	0	-0.019	-0.016	56.538	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	490	TYR	0	-0.026	-0.002	56.078	0.001	0.001	0.000	0.000	0.000	0.000
456	A	491	SER	0	0.043	0.002	56.418	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	492	VAL	0	0.032	0.017	56.621	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	493	HIS	0	-0.045	-0.011	58.787	0.001	0.001	0.000	0.000	0.000	0.000
459	A	494	ASN	0	-0.049	-0.041	61.975	0.000	0.000	0.000	0.000	0.000	0.000
460	A	495	GLY	0	0.024	0.018	59.859	0.001	0.001	0.000	0.000	0.000	0.000
461	A	496	LEU	0	0.014	0.014	53.609	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	497	SER	0	-0.074	-0.077	52.598	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	498	GLY	0	-0.021	-0.025	52.391	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	499	MET	0	0.014	0.022	52.682	0.001	0.001	0.000	0.000	0.000	0.000
465	A	500	PHE	0	-0.005	0.000	47.887	0.000	0.000	0.000	0.000	0.000	0.000
466	A	501	ILE	0	-0.034	-0.007	47.260	0.000	0.000	0.000	0.000	0.000	0.000
467	A	502	ASN	0	0.019	0.020	39.732	0.001	0.001	0.000	0.000	0.000	0.000
468	A	503	GLN	0	0.067	0.041	38.697	0.000	0.000	0.000	0.000	0.000	0.000
469	A	504	ILE	0	-0.028	-0.013	44.186	0.000	0.000	0.000	0.000	0.000	0.000
470	A	505	ILE	0	-0.014	-0.009	42.880	0.001	0.001	0.000	0.000	0.000	0.000
471	A	506	PRO	0	-0.029	-0.006	47.085	0.000	0.000	0.000	0.000	0.000	0.000
472	A	507	ASP	-1	-0.765	-0.894	48.115	0.018	0.018	0.000	0.000	0.000	0.000
473	A	508	ASN	0	0.023	0.013	47.706	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	509	GLU	-1	-0.915	-0.971	51.016	0.022	0.022	0.000	0.000	0.000	0.000
475	A	510	GLY	0	-0.089	-0.046	53.556	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	511	ASN	0	-0.081	-0.035	53.510	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	512	VAL	0	0.031	0.015	50.964	0.001	0.001	0.000	0.000	0.000	0.000
478	A	513	TRP	0	-0.001	0.002	48.290	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	514	VAL	0	-0.004	-0.019	48.606	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	515	LEU	0	0.023	0.022	42.251	0.000	0.000	0.000	0.000	0.000	0.000
481	A	516	LEU	0	-0.028	-0.032	45.988	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	517	TYR	0	0.000	0.009	41.833	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	518	ASN	0	-0.049	-0.028	42.686	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	519	ASN	0	0.078	0.046	45.566	0.003	0.003	0.000	0.000	0.000	0.000
485	A	520	LYS	1	0.975	0.987	46.846	0.015	0.015	0.000	0.000	0.000	0.000
486	A	521	GLY	0	0.026	0.006	47.618	0.001	0.001	0.000	0.000	0.000	0.000
487	A	522	ILE	0	-0.040	-0.003	46.135	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	523	ASP	-1	-0.740	-0.833	49.254	-0.006	-0.006	0.000	0.000	0.000	0.000
489	A	524	LYS	1	0.967	0.997	51.560	-0.009	-0.009	0.000	0.000	0.000	0.000
490	A	525	ILE	0	0.003	0.004	53.781	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	526	ASN	0	0.068	0.026	56.042	0.002	0.002	0.000	0.000	0.000	0.000
492	A	527	PRO	0	-0.004	0.008	57.048	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	528	ARG	1	0.904	0.961	58.325	-0.012	-0.012	0.000	0.000	0.000	0.000
494	A	529	THR	0	0.001	-0.009	62.802	0.000	0.000	0.000	0.000	0.000	0.000
495	A	530	ARG	1	0.919	0.954	61.214	0.001	0.001	0.000	0.000	0.000	0.000
496	A	531	GLU	-1	-0.966	-0.975	60.720	0.001	0.001	0.000	0.000	0.000	0.000
497	A	532	VAL	0	0.008	0.004	56.247	0.001	0.001	0.000	0.000	0.000	0.000
498	A	533	THR	0	-0.006	-0.012	56.699	0.000	0.000	0.000	0.000	0.000	0.000
499	A	534	LYS	1	0.741	0.881	51.759	0.010	0.010	0.000	0.000	0.000	0.000
500	A	535	LEU	0	-0.007	-0.013	51.855	0.001	0.001	0.000	0.000	0.000	0.000
501	A	536	PHE	0	0.029	0.029	47.868	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	537	ALA	0	-0.001	-0.006	48.480	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	538	ASP	-1	-0.894	-0.943	50.205	0.001	0.001	0.000	0.000	0.000	0.000
504	A	539	GLU	-1	-0.891	-0.936	43.786	0.007	0.007	0.000	0.000	0.000	0.000
505	A	540	LEU	0	0.011	0.012	43.127	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	541	THR	0	-0.004	-0.024	45.467	-0.003	-0.003	0.000	0.000	0.000	0.000
507	A	542	GLY	0	-0.005	-0.001	44.925	0.000	0.000	0.000	0.000	0.000	0.000
508	A	543	GLU	-1	-0.950	-0.980	39.418	-0.029	-0.029	0.000	0.000	0.000	0.000
509	A	544	LYS	1	0.950	0.978	39.900	0.000	0.000	0.000	0.000	0.000	0.000
510	A	545	SER	0	-0.108	-0.043	41.815	0.002	0.002	0.000	0.000	0.000	0.000
511	A	546	PRO	0	-0.005	0.010	41.178	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	547	ASN	0	-0.031	-0.031	35.815	0.001	0.001	0.000	0.000	0.000	0.000
513	A	548	TYR	0	-0.007	-0.009	35.542	-0.003	-0.003	0.000	0.000	0.000	0.000
514	A	549	LEU	0	-0.001	0.007	39.267	0.002	0.002	0.000	0.000	0.000	0.000
515	A	550	LEU	0	-0.036	-0.003	36.235	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	551	CYS	0	0.021	0.021	40.875	0.000	0.000	0.000	0.000	0.000	0.000
517	A	552	ASP	-1	-0.773	-0.896	39.474	0.043	0.043	0.000	0.000	0.000	0.000
518	A	553	GLU	-1	-0.965	-0.998	39.649	0.058	0.058	0.000	0.000	0.000	0.000
519	A	554	ASP	-1	-0.907	-0.954	41.751	0.054	0.054	0.000	0.000	0.000	0.000
520	A	555	GLY	0	-0.059	-0.028	44.195	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	556	LEU	0	-0.043	-0.011	42.813	-0.003	-0.003	0.000	0.000	0.000	0.000
522	A	557	LEU	0	-0.017	-0.013	42.696	0.000	0.000	0.000	0.000	0.000	0.000
523	A	558	TRP	0	-0.026	-0.006	36.414	0.002	0.002	0.000	0.000	0.000	0.000
524	A	559	VAL	0	-0.002	-0.023	40.208	-0.004	-0.004	0.000	0.000	0.000	0.000
525	A	560	GLY	0	0.013	-0.010	37.113	0.003	0.003	0.000	0.000	0.000	0.000
526	A	561	PHE	0	0.026	0.002	37.093	-0.004	-0.004	0.000	0.000	0.000	0.000
527	A	562	HIS	0	-0.005	-0.013	34.262	-0.007	-0.007	0.000	0.000	0.000	0.000
528	A	563	GLY	0	0.081	0.043	33.016	0.000	0.000	0.000	0.000	0.000	0.000
529	A	564	GLY	0	-0.033	-0.024	34.068	0.007	0.007	0.000	0.000	0.000	0.000
530	A	565	VAL	0	-0.011	0.007	34.443	-0.004	-0.004	0.000	0.000	0.000	0.000
531	A	566	MET	0	-0.027	-0.012	37.016	0.001	0.001	0.000	0.000	0.000	0.000
532	A	567	ARG	1	0.887	0.951	39.634	-0.046	-0.046	0.000	0.000	0.000	0.000
533	A	568	ILE	0	0.011	0.005	41.628	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	569	ASN	0	0.062	0.018	45.337	0.000	0.000	0.000	0.000	0.000	0.000
535	A	570	PRO	0	-0.028	-0.011	47.316	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	571	LYS	1	0.847	0.942	50.228	-0.024	-0.024	0.000	0.000	0.000	0.000
537	A	572	ASP	-1	-0.957	-0.981	52.417	0.023	0.023	0.000	0.000	0.000	0.000
538	A	573	GLU	-1	-0.929	-0.981	46.418	0.031	0.031	0.000	0.000	0.000	0.000
539	A	574	SER	0	-0.010	-0.036	48.836	-0.003	-0.003	0.000	0.000	0.000	0.000
540	A	575	GLN	0	-0.042	-0.019	46.841	0.000	0.000	0.000	0.000	0.000	0.000
541	A	576	GLN	0	0.004	-0.002	41.609	0.004	0.004	0.000	0.000	0.000	0.000
542	A	577	SER	0	-0.005	-0.005	39.946	0.000	0.000	0.000	0.000	0.000	0.000
543	A	578	ILE	0	-0.026	0.007	33.306	0.002	0.002	0.000	0.000	0.000	0.000
544	A	579	SER	0	-0.037	-0.041	33.599	-0.008	-0.008	0.000	0.000	0.000	0.000
545	A	580	PHE	0	-0.012	-0.014	28.962	0.009	0.009	0.000	0.000	0.000	0.000
546	A	581	GLY	0	0.022	0.024	29.164	0.003	0.003	0.000	0.000	0.000	0.000
547	A	582	SER	0	-0.050	-0.029	27.093	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	583	PHE	0	-0.039	-0.040	24.904	-0.017	-0.017	0.000	0.000	0.000	0.000
549	A	584	SER	0	0.067	-0.035	29.035	0.009	0.009	0.000	0.000	0.000	0.000
550	A	585	ASN	0	-0.120	-0.054	28.858	-0.007	-0.007	0.000	0.000	0.000	0.000
551	A	586	ASN	0	0.135	0.229	29.488	0.018	0.018	0.000	0.000	0.000	0.000
552	A	587	GLU	-1	-0.944	-1.026	30.167	-0.077	-0.077	0.000	0.000	0.000	0.000
553	A	588	ILE	0	-0.032	0.018	30.588	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	589	LEU	0	-0.013	0.002	27.558	-0.003	-0.003	0.000	0.000	0.000	0.000
555	A	590	SER	0	-0.042	-0.021	30.441	0.004	0.004	0.000	0.000	0.000	0.000
556	A	591	MET	0	0.008	0.020	31.553	0.004	0.004	0.000	0.000	0.000	0.000
557	A	592	THR	0	0.004	-0.001	31.619	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	593	CYS	0	0.017	0.027	32.824	0.006	0.006	0.000	0.000	0.000	0.000
559	A	594	VAL	0	0.007	0.002	29.161	0.000	0.000	0.000	0.000	0.000	0.000
560	A	595	LYS	1	0.972	0.988	31.006	-0.112	-0.112	0.000	0.000	0.000	0.000
561	A	596	ASN	0	-0.022	-0.012	33.454	-0.004	-0.004	0.000	0.000	0.000	0.000
562	A	597	SER	0	0.020	0.011	30.490	0.005	0.005	0.000	0.000	0.000	0.000
563	A	598	ILE	0	0.005	0.007	32.242	-0.005	-0.005	0.000	0.000	0.000	0.000
564	A	599	TRP	0	-0.021	-0.003	24.622	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	600	VAL	0	0.032	-0.009	29.053	-0.010	-0.010	0.000	0.000	0.000	0.000
566	A	601	SER	0	-0.056	-0.053	26.953	0.001	0.001	0.000	0.000	0.000	0.000
567	A	602	THR	0	-0.028	-0.015	26.700	-0.003	-0.003	0.000	0.000	0.000	0.000
568	A	603	THR	0	-0.041	-0.059	25.823	-0.005	-0.005	0.000	0.000	0.000	0.000
569	A	604	ASN	0	-0.032	-0.020	23.889	-0.005	-0.005	0.000	0.000	0.000	0.000
570	A	605	GLY	0	0.151	0.008	22.390	-0.020	-0.020	0.000	0.000	0.000	0.000
571	A	606	LEU	0	-0.062	-0.037	22.785	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	607	TRP	0	0.036	0.008	24.022	0.023	0.023	0.000	0.000	0.000	0.000
573	A	608	ILE	0	0.009	0.012	24.299	-0.006	-0.006	0.000	0.000	0.000	0.000
574	A	609	ILE	0	0.006	0.002	27.676	0.007	0.007	0.000	0.000	0.000	0.000
575	A	610	ASP	-1	-0.808	-0.886	30.988	0.087	0.087	0.000	0.000	0.000	0.000
576	A	611	ARG	1	0.817	0.906	32.928	-0.066	-0.066	0.000	0.000	0.000	0.000
577	A	612	LYS	1	0.940	0.965	36.427	-0.082	-0.082	0.000	0.000	0.000	0.000
578	A	613	THR	0	-0.058	-0.047	34.528	-0.004	-0.004	0.000	0.000	0.000	0.000
579	A	614	MET	0	-0.030	0.003	35.008	-0.005	-0.005	0.000	0.000	0.000	0.000
580	A	615	ASP	-1	-0.925	-0.941	30.105	0.098	0.098	0.000	0.000	0.000	0.000
581	A	616	ALA	0	0.000	-0.011	29.291	0.002	0.002	0.000	0.000	0.000	0.000
582	A	617	ARG	1	0.953	0.976	24.162	-0.168	-0.168	0.000	0.000	0.000	0.000
583	A	618	GLN	0	-0.009	0.009	22.112	-0.036	-0.036	0.000	0.000	0.000	0.000
584	A	619	GLN	0	0.000	-0.004	19.922	0.021	0.021	0.000	0.000	0.000	0.000
585	A	620	ASN	0	0.044	-0.009	15.131	-0.064	-0.064	0.000	0.000	0.000	0.000
586	A	621	MET	0	-0.053	0.091	16.179	0.024	0.024	0.000	0.000	0.000	0.000
587	A	622	THR	0	0.018	-0.007	14.106	-0.047	-0.047	0.000	0.000	0.000	0.000
588	A	623	ASN	0	0.032	-0.001	14.156	0.084	0.084	0.000	0.000	0.000	0.000
589	A	624	LYS	1	0.863	0.954	17.454	0.194	0.194	0.000	0.000	0.000	0.000
590	A	625	ARG	1	0.966	0.997	19.628	0.185	0.185	0.000	0.000	0.000	0.000
591	A	626	PHE	0	-0.003	-0.004	20.356	-0.010	-0.010	0.000	0.000	0.000	0.000
592	A	627	THR	0	-0.008	0.011	25.621	0.005	0.005	0.000	0.000	0.000	0.000
593	A	628	SER	0	0.015	0.005	28.719	0.006	0.006	0.000	0.000	0.000	0.000
594	A	629	LEU	0	-0.025	-0.002	27.268	0.001	0.001	0.000	0.000	0.000	0.000
595	A	630	LEU	0	-0.017	0.015	30.077	0.000	0.000	0.000	0.000	0.000	0.000
596	A	631	PHE	0	0.040	0.021	30.625	0.006	0.006	0.000	0.000	0.000	0.000
597	A	632	ASP	-1	-0.807	-0.925	31.776	0.051	0.051	0.000	0.000	0.000	0.000
598	A	633	PRO	0	-0.034	-0.027	32.732	0.009	0.009	0.000	0.000	0.000	0.000
599	A	634	LYS	1	0.881	0.946	34.912	-0.042	-0.042	0.000	0.000	0.000	0.000
600	A	635	GLU	-1	-0.870	-0.933	30.959	0.078	0.078	0.000	0.000	0.000	0.000
601	A	636	ASP	-1	-0.915	-0.931	29.209	0.142	0.142	0.000	0.000	0.000	0.000
602	A	637	CYS	0	-0.053	-0.016	26.990	0.012	0.012	0.000	0.000	0.000	0.000
603	A	638	VAL	0	0.021	0.005	26.567	-0.013	-0.013	0.000	0.000	0.000	0.000
604	A	639	TYR	0	0.011	-0.010	26.151	0.001	0.001	0.000	0.000	0.000	0.000
605	A	640	LEU	0	-0.026	-0.007	22.936	-0.005	-0.005	0.000	0.000	0.000	0.000
606	A	641	GLY	0	0.008	0.007	24.860	-0.011	-0.011	0.000	0.000	0.000	0.000
607	A	642	GLY	0	0.040	-0.003	24.857	-0.002	-0.002	0.000	0.000	0.000	0.000
608	A	643	ALA	0	-0.013	-0.011	23.385	0.006	0.006	0.000	0.000	0.000	0.000
609	A	644	ASP	-1	-0.845	-0.929	23.436	-0.147	-0.147	0.000	0.000	0.000	0.000
610	A	645	GLY	0	0.004	-0.013	23.349	-0.005	-0.005	0.000	0.000	0.000	0.000
611	A	646	PHE	0	-0.039	-0.020	23.523	0.002	0.002	0.000	0.000	0.000	0.000
612	A	647	GLY	0	0.016	0.019	21.499	-0.002	-0.002	0.000	0.000	0.000	0.000
613	A	648	ILE	0	0.003	0.008	21.603	0.001	0.001	0.000	0.000	0.000	0.000
614	A	649	SER	0	0.039	0.005	21.545	0.013	0.013	0.000	0.000	0.000	0.000
615	A	650	HIS	0	0.013	0.012	22.043	-0.002	-0.002	0.000	0.000	0.000	0.000
616	A	651	SER	0	-0.014	-0.036	24.772	-0.005	-0.005	0.000	0.000	0.000	0.000
617	A	652	ASN	0	-0.010	-0.002	24.629	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	653	LEU	0	-0.036	0.012	18.811	0.017	0.017	0.000	0.000	0.000	0.000
619	A	654	GLU	-1	-0.977	-0.988	19.053	0.363	0.363	0.000	0.000	0.000	0.000
620	A	655	ALA	0	0.028	-0.011	16.258	0.000	0.000	0.000	0.000	0.000	0.000
621	A	656	THR	0	-0.021	0.015	14.994	-0.044	-0.044	0.000	0.000	0.000	0.000
622	A	657	TYR	0	-0.022	0.000	17.949	0.007	0.007	0.000	0.000	0.000	0.000
623	A	658	GLN	0	0.009	-0.006	15.945	-0.012	-0.012	0.000	0.000	0.000	0.000
624	A	659	PRO	0	0.015	0.023	18.176	-0.019	-0.019	0.000	0.000	0.000	0.000
625	A	660	GLU	-1	-0.954	-0.983	21.135	0.141	0.141	0.000	0.000	0.000	0.000
626	A	661	ARG	1	0.852	0.940	15.595	-0.269	-0.269	0.000	0.000	0.000	0.000
627	A	662	PRO	0	0.006	0.011	22.728	0.002	0.002	0.000	0.000	0.000	0.000
628	A	663	ILE	0	0.009	-0.007	24.081	0.010	0.010	0.000	0.000	0.000	0.000
629	A	664	LEU	0	-0.046	-0.025	22.798	-0.014	-0.014	0.000	0.000	0.000	0.000
630	A	665	LEU	0	-0.001	-0.001	26.348	0.008	0.008	0.000	0.000	0.000	0.000
631	A	666	THR	0	-0.038	-0.049	23.377	-0.009	-0.009	0.000	0.000	0.000	0.000
632	A	667	ALA	0	0.036	0.013	26.562	-0.003	-0.003	0.000	0.000	0.000	0.000
633	A	668	LEU	0	-0.001	0.020	29.239	0.001	0.001	0.000	0.000	0.000	0.000
634	A	669	TYR	0	-0.051	-0.021	28.840	-0.003	-0.003	0.000	0.000	0.000	0.000
635	A	670	ILE	0	0.032	0.014	34.969	0.000	0.000	0.000	0.000	0.000	0.000
636	A	671	ASN	0	0.020	-0.004	38.748	0.001	0.001	0.000	0.000	0.000	0.000
637	A	672	ASN	0	-0.039	-0.025	36.416	0.002	0.002	0.000	0.000	0.000	0.000
638	A	673	GLN	0	-0.006	0.018	35.551	0.003	0.003	0.000	0.000	0.000	0.000
639	A	674	LEU	0	-0.002	0.012	28.915	0.000	0.000	0.000	0.000	0.000	0.000
640	A	675	VAL	0	-0.044	-0.037	33.454	-0.004	-0.004	0.000	0.000	0.000	0.000
641	A	676	SER	0	-0.027	-0.037	32.111	0.003	0.003	0.000	0.000	0.000	0.000
642	A	677	PRO	0	0.045	0.032	33.065	-0.002	-0.002	0.000	0.000	0.000	0.000
643	A	678	ARG	1	0.875	0.949	30.581	-0.048	-0.048	0.000	0.000	0.000	0.000
644	A	679	THR	0	-0.075	-0.044	34.222	-0.002	-0.002	0.000	0.000	0.000	0.000
645	A	680	ARG	1	0.810	0.916	36.836	-0.041	-0.041	0.000	0.000	0.000	0.000
646	A	681	ASP	-1	-0.902	-0.947	39.045	0.026	0.026	0.000	0.000	0.000	0.000
647	A	682	ASP	-1	-0.790	-0.903	41.558	0.035	0.035	0.000	0.000	0.000	0.000
648	A	683	VAL	0	-0.029	-0.033	36.679	0.002	0.002	0.000	0.000	0.000	0.000
649	A	684	PRO	0	-0.013	0.017	36.342	-0.002	-0.002	0.000	0.000	0.000	0.000
650	A	685	ASN	0	0.020	-0.020	29.027	0.009	0.009	0.000	0.000	0.000	0.000
651	A	686	ILE	0	-0.021	-0.004	30.005	-0.001	-0.001	0.000	0.000	0.000	0.000
652	A	687	ARG	1	0.883	0.940	22.711	-0.070	-0.070	0.000	0.000	0.000	0.000
653	A	688	TYR	0	-0.121	-0.073	26.263	0.001	0.001	0.000	0.000	0.000	0.000
654	A	689	THR	0	0.007	-0.007	31.780	-0.007	-0.007	0.000	0.000	0.000	0.000
655	A	690	ASN	0	0.015	0.025	34.434	0.006	0.006	0.000	0.000	0.000	0.000
656	A	691	SER	0	-0.025	-0.033	36.662	0.003	0.003	0.000	0.000	0.000	0.000
657	A	692	ILE	0	0.016	0.021	37.522	-0.002	-0.002	0.000	0.000	0.000	0.000
658	A	693	LYS	1	0.897	0.953	40.691	-0.028	-0.028	0.000	0.000	0.000	0.000
659	A	694	LEU	0	0.048	0.033	40.021	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	695	LYS	1	0.951	0.970	44.228	-0.032	-0.032	0.000	0.000	0.000	0.000
661	A	696	TYR	0	-0.017	-0.001	46.682	0.002	0.002	0.000	0.000	0.000	0.000
662	A	697	ASP	-1	-0.907	-0.949	47.846	0.038	0.038	0.000	0.000	0.000	0.000
663	A	698	GLN	0	-0.052	-0.036	42.682	0.002	0.002	0.000	0.000	0.000	0.000
664	A	699	ASN	0	0.014	-0.002	43.084	0.002	0.002	0.000	0.000	0.000	0.000
665	A	700	ASN	0	-0.018	-0.003	41.788	0.003	0.003	0.000	0.000	0.000	0.000
666	A	701	LEU	0	0.009	0.010	37.923	0.000	0.000	0.000	0.000	0.000	0.000
667	A	702	SER	0	0.017	0.001	33.466	0.005	0.005	0.000	0.000	0.000	0.000
668	A	703	PHE	0	0.001	-0.010	32.109	-0.005	-0.005	0.000	0.000	0.000	0.000
669	A	704	GLU	-1	-0.837	-0.914	26.290	0.119	0.119	0.000	0.000	0.000	0.000
670	A	705	LEU	0	-0.008	0.008	25.386	-0.007	-0.007	0.000	0.000	0.000	0.000
671	A	706	SER	0	-0.013	-0.039	20.524	0.017	0.017	0.000	0.000	0.000	0.000
672	A	707	ASP	-1	-0.798	-0.896	21.349	0.196	0.196	0.000	0.000	0.000	0.000
673	A	708	LEU	0	-0.027	-0.007	17.644	0.004	0.004	0.000	0.000	0.000	0.000
674	A	709	PRO	0	-0.041	-0.012	16.820	0.015	0.015	0.000	0.000	0.000	0.000
675	A	710	TYR	0	0.004	-0.022	11.994	0.034	0.034	0.000	0.000	0.000	0.000
676	A	711	SER	0	0.013	0.013	11.073	0.075	0.075	0.000	0.000	0.000	0.000
677	A	712	LEU	0	-0.063	-0.011	12.157	0.071	0.071	0.000	0.000	0.000	0.000
678	A	713	ASP	-1	-0.919	-0.947	11.431	1.018	1.018	0.000	0.000	0.000	0.000
679	A	714	GLU	-1	-0.971	-0.986	13.696	0.378	0.378	0.000	0.000	0.000	0.000
680	A	715	LYS	1	0.913	0.964	16.995	-0.343	-0.343	0.000	0.000	0.000	0.000
681	A	716	ASN	0	-0.030	-0.015	19.743	0.006	0.006	0.000	0.000	0.000	0.000
682	A	717	LYS	1	0.949	0.963	22.797	-0.244	-0.244	0.000	0.000	0.000	0.000
683	A	718	PHE	0	0.043	0.031	23.964	-0.009	-0.009	0.000	0.000	0.000	0.000
684	A	719	VAL	0	-0.010	0.008	29.141	0.000	0.000	0.000	0.000	0.000	0.000
685	A	720	TYR	0	0.008	-0.019	32.599	0.000	0.000	0.000	0.000	0.000	0.000
686	A	721	ARG	1	0.953	0.985	34.830	-0.074	-0.074	0.000	0.000	0.000	0.000
687	A	722	LEU	0	0.002	0.000	38.414	-0.001	-0.001	0.000	0.000	0.000	0.000
688	A	723	GLU	-1	-0.906	-0.960	40.679	0.056	0.056	0.000	0.000	0.000	0.000
689	A	724	GLY	0	0.003	-0.020	43.359	-0.002	-0.002	0.000	0.000	0.000	0.000
690	A	725	MET	0	-0.046	-0.030	44.136	-0.001	-0.001	0.000	0.000	0.000	0.000
691	A	726	ASP	-1	-0.776	-0.822	40.957	0.075	0.075	0.000	0.000	0.000	0.000
692	A	727	LYS	1	0.932	0.947	43.955	-0.057	-0.057	0.000	0.000	0.000	0.000
693	A	728	GLU	-1	-0.990	-0.991	41.204	0.078	0.078	0.000	0.000	0.000	0.000
694	A	729	TRP	0	-0.037	-0.016	35.641	0.000	0.000	0.000	0.000	0.000	0.000
695	A	730	ASN	0	0.006	0.026	36.447	0.001	0.001	0.000	0.000	0.000	0.000
696	A	731	PHE	0	0.033	-0.003	32.383	0.003	0.003	0.000	0.000	0.000	0.000
697	A	732	LEU	0	-0.015	0.014	29.079	-0.002	-0.002	0.000	0.000	0.000	0.000
698	A	733	LYS	1	0.940	0.957	27.549	-0.157	-0.157	0.000	0.000	0.000	0.000
699	A	734	SER	0	0.032	0.018	22.551	-0.009	-0.009	0.000	0.000	0.000	0.000
700	A	735	ASN	0	0.002	-0.002	22.480	0.000	0.000	0.000	0.000	0.000	0.000
701	A	736	ILE	0	-0.050	-0.022	23.448	-0.006	-0.006	0.000	0.000	0.000	0.000
702	A	737	ASN	0	0.033	0.013	24.273	-0.004	-0.004	0.000	0.000	0.000	0.000
703	A	738	ARG	1	0.895	0.954	26.833	-0.111	-0.111	0.000	0.000	0.000	0.000
704	A	739	ILE	0	-0.016	0.006	29.939	0.000	0.000	0.000	0.000	0.000	0.000
705	A	740	THR	0	-0.050	-0.031	33.176	-0.004	-0.004	0.000	0.000	0.000	0.000
706	A	741	TYR	0	-0.038	-0.068	36.250	0.002	0.002	0.000	0.000	0.000	0.000
707	A	742	SER	0	-0.005	-0.016	39.950	-0.002	-0.002	0.000	0.000	0.000	0.000
708	A	743	ASN	0	-0.038	-0.032	42.936	-0.002	-0.002	0.000	0.000	0.000	0.000
709	A	744	LEU	0	0.022	0.033	42.154	-0.001	-0.001	0.000	0.000	0.000	0.000
710	A	745	SER	0	0.022	0.010	46.516	-0.002	-0.002	0.000	0.000	0.000	0.000
711	A	746	TYR	0	0.002	-0.003	48.611	0.001	0.001	0.000	0.000	0.000	0.000
712	A	747	GLY	0	-0.012	-0.010	49.366	0.000	0.000	0.000	0.000	0.000	0.000
713	A	748	ASN	0	-0.078	-0.048	46.592	0.000	0.000	0.000	0.000	0.000	0.000
714	A	749	TYR	0	-0.007	0.001	42.980	0.001	0.001	0.000	0.000	0.000	0.000
715	A	750	GLN	0	0.010	-0.003	40.660	-0.002	-0.002	0.000	0.000	0.000	0.000
716	A	751	LEU	0	-0.008	0.026	34.116	0.002	0.002	0.000	0.000	0.000	0.000
717	A	752	ILE	0	-0.007	-0.005	35.881	-0.001	-0.001	0.000	0.000	0.000	0.000
718	A	753	ILE	0	0.011	0.001	29.575	0.004	0.004	0.000	0.000	0.000	0.000
719	A	754	SER	0	0.021	-0.006	31.229	-0.005	-0.005	0.000	0.000	0.000	0.000
720	A	755	LYS	1	0.949	0.994	24.375	-0.163	-0.163	0.000	0.000	0.000	0.000
721	A	756	LEU	0	-0.075	-0.055	28.488	-0.008	-0.008	0.000	0.000	0.000	0.000
722	A	757	GLU	-1	-0.825	-0.923	27.793	0.146	0.146	0.000	0.000	0.000	0.000
723	A	758	ARG	1	0.897	0.939	23.136	-0.215	-0.215	0.000	0.000	0.000	0.000
724	A	759	ASP	-1	-0.866	-0.943	27.999	0.128	0.128	0.000	0.000	0.000	0.000
725	A	760	GLY	0	-0.072	-0.028	30.537	-0.006	-0.006	0.000	0.000	0.000	0.000
726	A	761	GLN	0	-0.008	0.006	32.052	-0.004	-0.004	0.000	0.000	0.000	0.000
727	A	762	PRO	0	-0.019	-0.013	32.425	0.007	0.007	0.000	0.000	0.000	0.000
728	A	763	SER	0	0.053	0.052	30.676	-0.009	-0.009	0.000	0.000	0.000	0.000
729	A	764	ASN	0	-0.004	-0.013	32.791	-0.002	-0.002	0.000	0.000	0.000	0.000
730	A	765	ARG	1	0.786	0.889	31.341	-0.069	-0.069	0.000	0.000	0.000	0.000
731	A	766	PRO	0	0.016	0.026	31.493	0.005	0.005	0.000	0.000	0.000	0.000
732	A	767	HIS	0	-0.003	0.002	30.226	-0.008	-0.008	0.000	0.000	0.000	0.000
733	A	768	ILE	0	-0.014	-0.020	32.397	0.002	0.002	0.000	0.000	0.000	0.000
734	A	769	LEU	0	0.017	0.026	35.063	-0.003	-0.003	0.000	0.000	0.000	0.000
735	A	770	ASN	0	-0.041	-0.034	36.856	0.001	0.001	0.000	0.000	0.000	0.000
736	A	771	ILE	0	0.044	0.016	38.332	-0.001	-0.001	0.000	0.000	0.000	0.000
737	A	772	ARG	1	0.932	0.968	41.876	-0.033	-0.033	0.000	0.000	0.000	0.000
738	A	773	ILE	0	0.004	0.032	43.443	-0.001	-0.001	0.000	0.000	0.000	0.000
739	A	774	LEU	0	-0.037	-0.030	46.837	-0.001	-0.001	0.000	0.000	0.000	0.000
740	A	775	PRO	0	0.003	0.000	49.847	0.001	0.001	0.000	0.000	0.000	0.000
741	A	776	PRO	0	0.051	0.012	53.156	-0.001	-0.001	0.000	0.000	0.000	0.000
742	A	777	TRP	0	0.011	0.011	54.458	0.000	0.000	0.000	0.000	0.000	0.000
743	A	778	LEU	0	-0.079	-0.048	53.250	-0.001	-0.001	0.000	0.000	0.000	0.000
744	A	779	GLU	-1	-0.829	-0.917	50.729	0.030	0.030	0.000	0.000	0.000	0.000
745	A	780	HIS	0	0.031	0.005	50.339	0.001	0.001	0.000	0.000	0.000	0.000
746	A	781	HIS	0	-0.097	-0.034	49.579	-0.001	-0.001	0.000	0.000	0.000	0.000
747	A	782	HIS	0	-0.029	-0.019	45.819	0.001	0.001	0.000	0.000	0.000	0.000
748	A	783	HIS	0	-0.005	0.007	39.387	-0.002	-0.002	0.000	0.000	0.000	0.000
749	A	784	HIS	0	0.036	0.013	43.778	0.001	0.001	0.000	0.000	0.000	0.000
750	A	785	HIS	0	-0.027	0.003	38.864	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:TYR)