FMO DATABASE

FMODB ID: N21JQ

Calculation Name: 3K1D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K1D

Chain ID: A

ChEMBL ID:

UniProt ID: P9WN45

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

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	722
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17357799.173816
FMO2-HF: Nuclear repulsion	17076062.078567
FMO2-HF: Total energy	-281737.095249
FMO2-MP2: Total energy	-282568.041664

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:10:GLU)

Summations of interaction energy for fragment #1(A:10:GLU)

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.
219.869	223.558	-0.015	-1.629	-2.044	0.003

Interaction energy analysis for fragmet #1(A:10:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.909 / q_NPA : -0.966

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	12	LEU	0	-0.020	0.004	3.556	-8.183	-5.143	-0.017	-1.530	-1.493	0.003
4	A	13	ALA	0	0.034	0.009	4.410	-5.096	-4.849	-0.001	-0.016	-0.230	0.000
5	A	14	PRO	0	-0.014	-0.007	4.730	3.548	3.563	-0.001	-0.005	-0.008	0.000
6	A	15	GLU	-1	-0.849	-0.918	3.896	49.941	50.328	0.004	-0.078	-0.313	0.000
7	A	16	PRO	0	0.019	-0.003	6.385	-4.453	-4.453	0.000	0.000	0.000	0.000
8	A	17	ALA	0	-0.012	-0.001	9.403	-2.432	-2.432	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.784	-0.876	9.654	18.682	18.682	0.000	0.000	0.000	0.000
10	A	19	MET	0	-0.008	0.001	9.750	-2.558	-2.558	0.000	0.000	0.000	0.000
11	A	20	ALA	0	0.006	-0.008	11.614	-1.553	-1.553	0.000	0.000	0.000	0.000
12	A	21	ARG	1	0.792	0.889	14.398	-18.351	-18.351	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.022	-0.009	13.676	-1.045	-1.045	0.000	0.000	0.000	0.000
14	A	23	VAL	0	-0.034	-0.016	15.157	-0.844	-0.844	0.000	0.000	0.000	0.000
15	A	24	ALA	0	-0.040	-0.006	17.651	-0.823	-0.823	0.000	0.000	0.000	0.000
16	A	25	GLY	0	0.049	0.026	19.468	-0.776	-0.776	0.000	0.000	0.000	0.000
17	A	26	THR	0	-0.083	-0.044	19.587	-0.307	-0.307	0.000	0.000	0.000	0.000
18	A	27	HIS	0	-0.032	-0.027	13.719	-0.629	-0.629	0.000	0.000	0.000	0.000
19	A	28	HIS	0	0.101	0.044	16.758	-0.365	-0.365	0.000	0.000	0.000	0.000
20	A	29	ASN	0	-0.026	-0.025	17.549	-0.937	-0.937	0.000	0.000	0.000	0.000
21	A	30	PRO	0	0.084	0.048	16.776	1.001	1.001	0.000	0.000	0.000	0.000
22	A	31	HIS	0	0.035	0.029	16.463	1.223	1.223	0.000	0.000	0.000	0.000
23	A	32	GLY	0	-0.042	-0.010	15.255	0.207	0.207	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.045	-0.016	10.945	1.353	1.353	0.000	0.000	0.000	0.000
25	A	34	LEU	0	-0.016	-0.020	12.905	0.946	0.946	0.000	0.000	0.000	0.000
26	A	35	GLY	0	0.051	0.056	15.512	-0.369	-0.369	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.011	-0.007	14.615	1.000	1.000	0.000	0.000	0.000	0.000
28	A	37	HIS	1	0.810	0.894	11.760	-19.301	-19.301	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.811	-0.910	11.872	17.413	17.413	0.000	0.000	0.000	0.000
30	A	39	TYR	0	-0.032	-0.012	7.464	0.437	0.437	0.000	0.000	0.000	0.000
31	A	40	ASP	-1	-0.995	-0.977	9.640	23.895	23.895	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.951	-1.003	11.073	16.426	16.426	0.000	0.000	0.000	0.000
33	A	42	HIS	0	0.006	0.020	6.691	-2.091	-2.091	0.000	0.000	0.000	0.000
34	A	43	THR	0	-0.006	0.008	10.705	1.028	1.028	0.000	0.000	0.000	0.000
35	A	44	VAL	0	-0.060	-0.021	7.259	0.100	0.100	0.000	0.000	0.000	0.000
36	A	45	ILE	0	0.036	0.012	10.553	-0.828	-0.828	0.000	0.000	0.000	0.000
37	A	46	ARG	1	0.790	0.881	7.057	-26.844	-26.844	0.000	0.000	0.000	0.000
38	A	47	ALA	0	0.004	0.007	13.367	-1.178	-1.178	0.000	0.000	0.000	0.000
39	A	48	PHE	0	0.022	0.001	16.023	0.719	0.719	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.928	0.958	17.558	-14.188	-14.188	0.000	0.000	0.000	0.000
41	A	50	PRO	0	0.035	0.013	19.873	0.089	0.089	0.000	0.000	0.000	0.000
42	A	51	HIS	0	-0.020	-0.010	21.157	-0.205	-0.205	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.015	0.033	20.588	-0.527	-0.527	0.000	0.000	0.000	0.000
44	A	53	VAL	0	-0.045	-0.024	21.823	0.287	0.287	0.000	0.000	0.000	0.000
45	A	54	GLU	-1	-0.948	-0.986	20.453	12.966	12.966	0.000	0.000	0.000	0.000
46	A	55	VAL	0	-0.022	-0.010	17.898	-0.330	-0.330	0.000	0.000	0.000	0.000
47	A	56	VAL	0	-0.004	-0.011	18.357	-0.401	-0.401	0.000	0.000	0.000	0.000
48	A	57	ALA	0	-0.014	0.007	17.746	-0.348	-0.348	0.000	0.000	0.000	0.000
49	A	58	LEU	0	-0.056	-0.031	19.579	-0.207	-0.207	0.000	0.000	0.000	0.000
50	A	59	VAL	0	0.077	0.030	19.033	-0.112	-0.112	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.067	0.037	22.413	-0.119	-0.119	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.865	0.924	25.666	-9.501	-9.501	0.000	0.000	0.000	0.000
53	A	62	ASP	-1	-0.898	-0.928	22.349	11.364	11.364	0.000	0.000	0.000	0.000
54	A	63	ARG	1	0.857	0.920	22.556	-10.877	-10.877	0.000	0.000	0.000	0.000
55	A	64	PHE	0	0.026	-0.017	16.129	0.398	0.398	0.000	0.000	0.000	0.000
56	A	65	SER	0	0.031	-0.002	16.302	0.573	0.573	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.032	0.020	16.376	0.220	0.220	0.000	0.000	0.000	0.000
58	A	67	GLN	0	-0.016	-0.021	13.731	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	68	HIS	0	-0.038	-0.037	12.092	-0.901	-0.901	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.016	0.017	8.066	-0.201	-0.201	0.000	0.000	0.000	0.000
61	A	70	ASP	-1	-0.826	-0.921	9.897	27.274	27.274	0.000	0.000	0.000	0.000
62	A	71	SER	0	-0.045	-0.028	12.567	-1.376	-1.376	0.000	0.000	0.000	0.000
63	A	72	GLY	0	0.043	0.018	15.930	-0.836	-0.836	0.000	0.000	0.000	0.000
64	A	73	LEU	0	-0.075	-0.023	10.646	-0.771	-0.771	0.000	0.000	0.000	0.000
65	A	74	PHE	0	0.031	0.028	13.392	0.475	0.475	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.014	-0.031	9.254	0.049	0.049	0.000	0.000	0.000	0.000
67	A	76	VAL	0	0.004	0.010	11.223	-0.165	-0.165	0.000	0.000	0.000	0.000
68	A	77	ALA	0	-0.055	-0.042	8.040	0.339	0.339	0.000	0.000	0.000	0.000
69	A	78	LEU	0	-0.005	-0.001	9.701	-1.114	-1.114	0.000	0.000	0.000	0.000
70	A	79	PRO	0	-0.014	-0.025	11.986	0.102	0.102	0.000	0.000	0.000	0.000
71	A	80	PHE	0	-0.031	0.002	13.360	-0.386	-0.386	0.000	0.000	0.000	0.000
72	A	81	VAL	0	0.099	0.058	15.260	0.662	0.662	0.000	0.000	0.000	0.000
73	A	82	ASP	-1	-0.894	-0.940	17.190	12.297	12.297	0.000	0.000	0.000	0.000
74	A	83	LEU	0	-0.092	-0.042	17.067	-0.061	-0.061	0.000	0.000	0.000	0.000
75	A	84	ILE	0	-0.058	-0.049	20.111	-0.676	-0.676	0.000	0.000	0.000	0.000
76	A	85	ASP	-1	-0.746	-0.854	22.614	10.616	10.616	0.000	0.000	0.000	0.000
77	A	86	TYR	0	-0.043	-0.041	18.639	0.322	0.322	0.000	0.000	0.000	0.000
78	A	87	ARG	1	0.829	0.898	22.387	-10.557	-10.557	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.011	0.002	18.421	0.345	0.345	0.000	0.000	0.000	0.000
80	A	89	GLN	0	0.017	0.017	22.118	-0.470	-0.470	0.000	0.000	0.000	0.000
81	A	90	VAL	0	0.001	0.020	22.168	0.222	0.222	0.000	0.000	0.000	0.000
82	A	91	THR	0	0.034	0.017	23.854	-0.702	-0.702	0.000	0.000	0.000	0.000
83	A	92	TYR	0	0.038	0.006	24.413	0.465	0.465	0.000	0.000	0.000	0.000
84	A	93	GLU	-1	-0.919	-0.964	27.544	10.405	10.405	0.000	0.000	0.000	0.000
85	A	94	GLY	0	-0.066	-0.025	30.139	-0.155	-0.155	0.000	0.000	0.000	0.000
86	A	95	CYS	0	-0.050	-0.023	31.169	-0.378	-0.378	0.000	0.000	0.000	0.000
87	A	96	GLU	-1	-0.957	-0.976	31.077	8.780	8.780	0.000	0.000	0.000	0.000
88	A	97	PRO	0	-0.030	-0.024	27.001	0.054	0.054	0.000	0.000	0.000	0.000
89	A	98	HIS	0	0.050	0.028	27.476	-0.356	-0.356	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.092	-0.050	26.526	0.333	0.333	0.000	0.000	0.000	0.000
91	A	100	VAL	0	0.012	0.026	25.859	-0.347	-0.347	0.000	0.000	0.000	0.000
92	A	101	ALA	0	0.027	0.016	24.910	0.456	0.456	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.799	-0.904	19.117	14.660	14.660	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.066	0.025	22.711	-0.096	-0.096	0.000	0.000	0.000	0.000
95	A	104	TYR	0	-0.065	-0.064	19.056	-0.138	-0.138	0.000	0.000	0.000	0.000
96	A	105	ARG	1	0.889	0.950	19.946	-11.420	-11.420	0.000	0.000	0.000	0.000
97	A	106	PHE	0	-0.054	-0.023	21.322	-0.237	-0.237	0.000	0.000	0.000	0.000
98	A	107	LEU	0	0.008	0.000	23.354	0.350	0.350	0.000	0.000	0.000	0.000
99	A	108	PRO	0	-0.019	-0.017	24.576	-0.182	-0.182	0.000	0.000	0.000	0.000
100	A	109	THR	0	-0.085	-0.050	27.341	-0.389	-0.389	0.000	0.000	0.000	0.000
101	A	110	LEU	0	0.011	0.001	30.503	-0.342	-0.342	0.000	0.000	0.000	0.000
102	A	111	GLY	0	0.022	0.014	31.145	0.246	0.246	0.000	0.000	0.000	0.000
103	A	112	GLU	-1	-0.894	-0.966	29.679	9.954	9.954	0.000	0.000	0.000	0.000
104	A	113	VAL	0	-0.031	-0.020	33.179	-0.131	-0.131	0.000	0.000	0.000	0.000
105	A	114	ASP	-1	-0.833	-0.905	36.171	7.892	7.892	0.000	0.000	0.000	0.000
106	A	115	LEU	0	0.021	0.000	30.957	-0.131	-0.131	0.000	0.000	0.000	0.000
107	A	116	HIS	0	-0.074	-0.027	35.241	0.135	0.135	0.000	0.000	0.000	0.000
108	A	117	LEU	0	-0.018	-0.013	37.155	-0.158	-0.158	0.000	0.000	0.000	0.000
109	A	118	PHE	0	-0.005	-0.001	35.298	-0.129	-0.129	0.000	0.000	0.000	0.000
110	A	119	ALA	0	0.002	0.010	35.937	-0.089	-0.089	0.000	0.000	0.000	0.000
111	A	120	GLU	-1	-0.840	-0.905	37.913	7.210	7.210	0.000	0.000	0.000	0.000
112	A	121	GLY	0	-0.057	-0.029	41.041	-0.184	-0.184	0.000	0.000	0.000	0.000
113	A	122	ARG	1	0.806	0.882	42.877	-7.115	-7.115	0.000	0.000	0.000	0.000
114	A	123	HIS	0	-0.028	-0.025	39.965	-0.224	-0.224	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.806	-0.901	43.638	6.156	6.156	0.000	0.000	0.000	0.000
116	A	125	ARG	1	0.795	0.888	44.690	-6.688	-6.688	0.000	0.000	0.000	0.000
117	A	126	LEU	0	0.032	0.025	38.860	0.122	0.122	0.000	0.000	0.000	0.000
118	A	127	TRP	0	-0.053	-0.023	40.452	0.223	0.223	0.000	0.000	0.000	0.000
119	A	128	GLU	-1	-0.875	-0.938	41.321	7.006	7.006	0.000	0.000	0.000	0.000
120	A	129	VAL	0	-0.058	-0.016	36.032	0.183	0.183	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.052	-0.032	34.743	0.300	0.300	0.000	0.000	0.000	0.000
122	A	131	GLY	0	0.048	0.028	35.797	-0.222	-0.222	0.000	0.000	0.000	0.000
123	A	132	ALA	0	-0.038	-0.023	35.277	0.269	0.269	0.000	0.000	0.000	0.000
124	A	133	HIS	0	0.028	0.020	35.949	-0.308	-0.308	0.000	0.000	0.000	0.000
125	A	134	PRO	0	0.024	0.001	36.043	0.295	0.295	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.873	0.946	33.849	-8.806	-8.806	0.000	0.000	0.000	0.000
127	A	136	SER	0	0.045	0.014	34.662	0.148	0.148	0.000	0.000	0.000	0.000
128	A	137	PHE	0	-0.031	-0.003	31.091	-0.116	-0.116	0.000	0.000	0.000	0.000
129	A	138	THR	0	-0.001	0.003	32.595	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	139	THR	0	-0.099	-0.058	27.781	0.024	0.024	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.028	-0.014	27.557	-0.229	-0.229	0.000	0.000	0.000	0.000
132	A	141	ASP	-1	-0.888	-0.937	27.797	9.892	9.892	0.000	0.000	0.000	0.000
133	A	142	GLY	0	0.003	0.006	29.936	-0.218	-0.218	0.000	0.000	0.000	0.000
134	A	143	VAL	0	-0.063	-0.034	31.861	0.173	0.173	0.000	0.000	0.000	0.000
135	A	144	VAL	0	0.018	0.010	28.726	0.017	0.017	0.000	0.000	0.000	0.000
136	A	145	SER	0	0.005	-0.016	32.063	-0.097	-0.097	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.050	0.033	32.354	0.221	0.221	0.000	0.000	0.000	0.000
138	A	147	VAL	0	-0.052	0.000	32.572	-0.281	-0.281	0.000	0.000	0.000	0.000
139	A	148	SER	0	-0.080	-0.033	31.495	0.307	0.307	0.000	0.000	0.000	0.000
140	A	149	PHE	0	0.045	0.003	30.395	-0.286	-0.286	0.000	0.000	0.000	0.000
141	A	150	ALA	0	0.023	0.009	30.596	0.344	0.344	0.000	0.000	0.000	0.000
142	A	151	VAL	0	0.020	0.008	30.616	-0.325	-0.325	0.000	0.000	0.000	0.000
143	A	152	TRP	0	-0.025	0.000	31.381	0.289	0.289	0.000	0.000	0.000	0.000
144	A	153	ALA	0	0.005	-0.014	30.294	-0.171	-0.171	0.000	0.000	0.000	0.000
145	A	154	PRO	0	0.037	0.026	29.468	0.448	0.448	0.000	0.000	0.000	0.000
146	A	155	ASN	0	-0.092	-0.043	28.554	0.480	0.480	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.017	0.017	27.760	0.149	0.149	0.000	0.000	0.000	0.000
148	A	157	LYS	1	0.811	0.896	22.959	-11.184	-11.184	0.000	0.000	0.000	0.000
149	A	158	GLY	0	0.036	0.011	22.432	0.673	0.673	0.000	0.000	0.000	0.000
150	A	159	VAL	0	0.001	0.014	24.076	-0.467	-0.467	0.000	0.000	0.000	0.000
151	A	160	SER	0	0.021	0.017	24.126	0.548	0.548	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.016	0.013	26.104	-0.424	-0.424	0.000	0.000	0.000	0.000
153	A	162	ILE	0	-0.057	-0.022	28.110	0.232	0.232	0.000	0.000	0.000	0.000
154	A	163	GLY	0	0.105	0.012	30.535	-0.280	-0.280	0.000	0.000	0.000	0.000
155	A	164	GLU	-1	-0.984	-0.975	33.136	8.746	8.746	0.000	0.000	0.000	0.000
156	A	165	PHE	0	0.043	0.021	27.967	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	166	ASN	0	-0.056	-0.027	26.831	0.214	0.214	0.000	0.000	0.000	0.000
158	A	167	GLY	0	-0.007	0.005	30.132	0.144	0.144	0.000	0.000	0.000	0.000
159	A	168	TRP	0	-0.093	-0.051	32.669	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	169	ASN	0	-0.048	-0.038	29.105	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	170	GLY	0	0.023	0.029	26.604	0.288	0.288	0.000	0.000	0.000	0.000
162	A	171	HIS	0	-0.007	-0.019	21.572	0.292	0.292	0.000	0.000	0.000	0.000
163	A	172	GLU	-1	-0.878	-0.923	21.206	12.616	12.616	0.000	0.000	0.000	0.000
164	A	173	ALA	0	0.032	0.024	22.284	0.085	0.085	0.000	0.000	0.000	0.000
165	A	174	PRO	0	0.001	0.009	19.681	-0.422	-0.422	0.000	0.000	0.000	0.000
166	A	175	MET	0	-0.018	0.008	22.650	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	176	ARG	1	0.808	0.902	21.536	-11.873	-11.873	0.000	0.000	0.000	0.000
168	A	177	VAL	0	-0.003	0.013	22.991	-0.497	-0.497	0.000	0.000	0.000	0.000
169	A	178	LEU	0	-0.004	-0.003	24.025	0.465	0.465	0.000	0.000	0.000	0.000
170	A	179	GLY	0	0.040	0.037	24.742	-0.385	-0.385	0.000	0.000	0.000	0.000
171	A	180	PRO	0	-0.052	-0.053	25.952	0.042	0.042	0.000	0.000	0.000	0.000
172	A	181	SER	0	0.009	-0.004	28.272	-0.335	-0.335	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.023	0.014	28.937	-0.281	-0.281	0.000	0.000	0.000	0.000
174	A	183	VAL	0	0.011	0.004	30.002	-0.118	-0.118	0.000	0.000	0.000	0.000
175	A	184	TRP	0	-0.055	-0.033	22.792	0.667	0.667	0.000	0.000	0.000	0.000
176	A	185	GLU	-1	-0.713	-0.833	26.603	10.714	10.714	0.000	0.000	0.000	0.000
177	A	186	LEU	0	-0.006	-0.010	24.146	0.545	0.545	0.000	0.000	0.000	0.000
178	A	187	PHE	0	0.006	0.014	26.792	-0.443	-0.443	0.000	0.000	0.000	0.000
179	A	188	TRP	0	0.039	0.001	24.106	0.617	0.617	0.000	0.000	0.000	0.000
180	A	189	PRO	0	-0.062	-0.041	26.370	-0.383	-0.383	0.000	0.000	0.000	0.000
181	A	190	ASP	-1	-0.886	-0.967	29.467	9.662	9.662	0.000	0.000	0.000	0.000
182	A	191	PHE	0	-0.057	-0.011	31.728	-0.074	-0.074	0.000	0.000	0.000	0.000
183	A	192	PRO	0	0.006	-0.007	33.512	-0.185	-0.185	0.000	0.000	0.000	0.000
184	A	193	CYS	0	0.005	-0.010	37.202	0.023	0.023	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.891	-0.933	39.825	7.236	7.236	0.000	0.000	0.000	0.000
186	A	195	GLY	0	0.003	0.017	37.719	-0.088	-0.088	0.000	0.000	0.000	0.000
187	A	196	LEU	0	-0.013	-0.022	38.586	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	197	TYR	0	-0.073	-0.087	33.910	0.188	0.188	0.000	0.000	0.000	0.000
189	A	198	LYS	1	0.869	0.934	33.720	-8.425	-8.425	0.000	0.000	0.000	0.000
190	A	199	PHE	0	0.047	0.022	30.454	0.280	0.280	0.000	0.000	0.000	0.000
191	A	200	ARG	1	0.870	0.937	27.032	-10.457	-10.457	0.000	0.000	0.000	0.000
192	A	201	VAL	0	0.009	-0.007	28.133	0.450	0.450	0.000	0.000	0.000	0.000
193	A	202	HIS	0	-0.015	-0.003	24.373	-0.306	-0.306	0.000	0.000	0.000	0.000
194	A	203	GLY	0	0.069	0.032	27.241	0.167	0.167	0.000	0.000	0.000	0.000
195	A	204	ALA	0	-0.069	-0.049	28.033	0.409	0.409	0.000	0.000	0.000	0.000
196	A	205	ASP	-1	-0.881	-0.948	29.105	9.534	9.534	0.000	0.000	0.000	0.000
197	A	206	GLY	0	-0.054	-0.026	27.338	-0.065	-0.065	0.000	0.000	0.000	0.000
198	A	207	VAL	0	-0.046	-0.009	28.369	0.107	0.107	0.000	0.000	0.000	0.000
199	A	208	VAL	0	-0.005	0.000	27.199	0.013	0.013	0.000	0.000	0.000	0.000
200	A	209	THR	0	-0.025	-0.011	30.096	-0.389	-0.389	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.813	-0.890	31.919	9.798	9.798	0.000	0.000	0.000	0.000
202	A	211	ARG	1	0.744	0.867	33.755	-8.838	-8.838	0.000	0.000	0.000	0.000
203	A	212	ALA	0	0.037	0.024	35.566	0.131	0.131	0.000	0.000	0.000	0.000
204	A	213	ASP	-1	-0.784	-0.891	36.751	8.432	8.432	0.000	0.000	0.000	0.000
205	A	214	PRO	0	0.004	-0.001	36.732	-0.224	-0.224	0.000	0.000	0.000	0.000
206	A	215	PHE	0	-0.022	-0.031	38.377	-0.222	-0.222	0.000	0.000	0.000	0.000
207	A	216	ALA	0	-0.035	0.009	40.484	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	217	PHE	0	0.019	0.011	40.075	-0.201	-0.201	0.000	0.000	0.000	0.000
209	A	218	GLY	0	-0.002	-0.005	43.082	-0.208	-0.208	0.000	0.000	0.000	0.000
210	A	219	THR	0	-0.085	-0.058	42.999	0.189	0.189	0.000	0.000	0.000	0.000
211	A	220	GLU	-1	-0.906	-0.959	42.160	7.293	7.293	0.000	0.000	0.000	0.000
212	A	221	VAL	0	0.004	0.003	44.996	-0.055	-0.055	0.000	0.000	0.000	0.000
213	A	222	PRO	0	0.017	0.021	47.800	0.053	0.053	0.000	0.000	0.000	0.000
214	A	223	PRO	0	-0.066	-0.058	47.855	-0.114	-0.114	0.000	0.000	0.000	0.000
215	A	224	GLN	0	-0.040	0.006	43.819	0.240	0.240	0.000	0.000	0.000	0.000
216	A	225	THR	0	0.005	-0.007	41.282	0.038	0.038	0.000	0.000	0.000	0.000
217	A	226	ALA	0	-0.008	0.015	38.752	0.139	0.139	0.000	0.000	0.000	0.000
218	A	227	SER	0	0.050	0.033	38.346	-0.180	-0.180	0.000	0.000	0.000	0.000
219	A	228	ARG	1	0.891	0.937	39.497	-7.046	-7.046	0.000	0.000	0.000	0.000
220	A	229	VAL	0	-0.015	0.015	36.860	-0.103	-0.103	0.000	0.000	0.000	0.000
221	A	230	THR	0	-0.015	-0.029	39.979	-0.201	-0.201	0.000	0.000	0.000	0.000
222	A	231	SER	0	-0.003	0.006	42.450	0.097	0.097	0.000	0.000	0.000	0.000
223	A	232	SER	0	-0.053	-0.056	44.335	-0.096	-0.096	0.000	0.000	0.000	0.000
224	A	233	ASP	-1	-0.915	-0.954	47.924	6.353	6.353	0.000	0.000	0.000	0.000
225	A	234	TYR	0	-0.076	-0.065	50.110	-0.117	-0.117	0.000	0.000	0.000	0.000
226	A	235	THR	0	-0.056	-0.025	53.470	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	236	TRP	0	-0.034	-0.020	54.319	-0.085	-0.085	0.000	0.000	0.000	0.000
228	A	237	GLY	0	0.014	0.008	58.896	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	238	ASP	-1	-0.800	-0.874	60.699	5.143	5.143	0.000	0.000	0.000	0.000
230	A	239	ASP	-1	-0.873	-0.938	61.058	5.179	5.179	0.000	0.000	0.000	0.000
231	A	240	ASP	-1	-0.952	-0.974	63.504	4.637	4.637	0.000	0.000	0.000	0.000
232	A	241	TRP	0	-0.055	-0.032	63.538	-0.077	-0.077	0.000	0.000	0.000	0.000
233	A	242	MET	0	-0.027	-0.017	58.641	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	243	ALA	0	-0.020	-0.003	63.337	0.013	0.013	0.000	0.000	0.000	0.000
235	A	244	GLY	0	0.008	-0.003	65.257	-0.044	-0.044	0.000	0.000	0.000	0.000
236	A	245	ARG	1	0.859	0.912	59.033	-5.242	-5.242	0.000	0.000	0.000	0.000
237	A	246	ALA	0	0.007	0.014	63.281	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.089	-0.038	65.006	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	248	ARG	1	0.843	0.936	68.022	-4.633	-4.633	0.000	0.000	0.000	0.000
240	A	249	ASN	0	0.017	0.004	68.024	0.113	0.113	0.000	0.000	0.000	0.000
241	A	250	PRO	0	0.055	0.016	66.425	-0.083	-0.083	0.000	0.000	0.000	0.000
242	A	251	VAL	0	0.001	0.008	68.612	-0.048	-0.048	0.000	0.000	0.000	0.000
243	A	252	ASN	0	-0.062	-0.034	71.172	-0.046	-0.046	0.000	0.000	0.000	0.000
244	A	253	GLU	-1	-0.834	-0.916	72.298	4.342	4.342	0.000	0.000	0.000	0.000
245	A	254	ALA	0	0.006	0.015	74.132	0.006	0.006	0.000	0.000	0.000	0.000
246	A	255	MET	0	-0.005	-0.024	67.763	0.068	0.068	0.000	0.000	0.000	0.000
247	A	256	SER	0	-0.026	-0.004	72.654	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	257	THR	0	-0.008	-0.026	67.364	0.042	0.042	0.000	0.000	0.000	0.000
249	A	258	TYR	0	-0.029	-0.018	69.137	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	259	GLU	-1	-0.700	-0.852	65.145	4.885	4.885	0.000	0.000	0.000	0.000
251	A	260	VAL	0	0.013	-0.020	63.987	-0.051	-0.051	0.000	0.000	0.000	0.000
252	A	261	HIS	0	0.064	0.046	58.871	0.008	0.008	0.000	0.000	0.000	0.000
253	A	262	LEU	0	0.024	-0.017	57.991	-0.051	-0.051	0.000	0.000	0.000	0.000
254	A	263	GLY	0	-0.007	0.005	59.897	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	264	SER	0	-0.028	-0.028	60.618	-0.058	-0.058	0.000	0.000	0.000	0.000
256	A	265	TRP	0	0.035	0.008	64.090	-0.062	-0.062	0.000	0.000	0.000	0.000
257	A	266	ARG	1	0.847	0.908	65.608	-4.588	-4.588	0.000	0.000	0.000	0.000
258	A	267	PRO	0	0.013	0.000	63.675	0.061	0.061	0.000	0.000	0.000	0.000
259	A	268	GLY	0	-0.012	-0.001	61.679	-0.051	-0.051	0.000	0.000	0.000	0.000
260	A	269	LEU	0	-0.063	0.001	62.097	0.037	0.037	0.000	0.000	0.000	0.000
261	A	270	SER	0	0.014	-0.010	58.459	0.076	0.076	0.000	0.000	0.000	0.000
262	A	271	TYR	0	0.007	-0.040	53.527	-0.147	-0.147	0.000	0.000	0.000	0.000
263	A	272	ARG	1	0.882	0.915	55.803	-5.613	-5.613	0.000	0.000	0.000	0.000
264	A	273	GLN	0	0.018	0.031	60.901	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	274	LEU	0	0.023	0.019	60.823	-0.103	-0.103	0.000	0.000	0.000	0.000
266	A	275	ALA	0	0.021	0.012	62.060	-0.066	-0.066	0.000	0.000	0.000	0.000
267	A	276	ARG	1	0.885	0.959	64.072	-4.822	-4.822	0.000	0.000	0.000	0.000
268	A	277	GLU	-1	-0.786	-0.898	67.414	4.577	4.577	0.000	0.000	0.000	0.000
269	A	278	LEU	0	-0.026	-0.008	64.303	-0.065	-0.065	0.000	0.000	0.000	0.000
270	A	279	THR	0	-0.018	-0.022	66.387	-0.034	-0.034	0.000	0.000	0.000	0.000
271	A	280	ASP	-1	-0.882	-0.945	68.672	4.419	4.419	0.000	0.000	0.000	0.000
272	A	281	TYR	0	-0.078	-0.058	71.094	-0.098	-0.098	0.000	0.000	0.000	0.000
273	A	282	ILE	0	0.009	-0.007	67.663	-0.068	-0.068	0.000	0.000	0.000	0.000
274	A	283	VAL	0	0.010	0.007	71.812	-0.052	-0.052	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.927	-0.952	74.124	4.082	4.082	0.000	0.000	0.000	0.000
276	A	285	GLN	0	-0.102	-0.069	74.942	-0.132	-0.132	0.000	0.000	0.000	0.000
277	A	286	GLY	0	-0.025	-0.001	76.214	-0.045	-0.045	0.000	0.000	0.000	0.000
278	A	287	PHE	0	0.005	-0.005	72.072	-0.031	-0.031	0.000	0.000	0.000	0.000
279	A	288	THR	0	0.034	-0.002	71.647	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	289	HIS	0	0.034	0.040	66.687	0.018	0.018	0.000	0.000	0.000	0.000
281	A	290	VAL	0	0.017	0.019	64.260	-0.056	-0.056	0.000	0.000	0.000	0.000
282	A	291	GLU	-1	-0.849	-0.944	62.937	4.982	4.982	0.000	0.000	0.000	0.000
283	A	292	LEU	0	-0.035	-0.022	59.722	-0.035	-0.035	0.000	0.000	0.000	0.000
284	A	293	LEU	0	0.003	-0.004	59.602	0.045	0.045	0.000	0.000	0.000	0.000
285	A	294	PRO	0	-0.055	-0.014	54.448	0.029	0.029	0.000	0.000	0.000	0.000
286	A	295	VAL	0	0.037	0.017	53.699	0.002	0.002	0.000	0.000	0.000	0.000
287	A	296	ALA	0	-0.022	0.015	49.517	0.068	0.068	0.000	0.000	0.000	0.000
288	A	297	GLU	-1	-0.693	-0.805	46.812	6.274	6.274	0.000	0.000	0.000	0.000
289	A	298	HIS	0	0.023	0.009	48.798	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	299	PRO	0	0.012	0.024	47.345	-0.078	-0.078	0.000	0.000	0.000	0.000
291	A	300	PHE	0	0.003	0.000	49.406	-0.077	-0.077	0.000	0.000	0.000	0.000
292	A	301	ALA	0	0.080	0.045	52.798	-0.035	-0.035	0.000	0.000	0.000	0.000
293	A	302	GLY	0	0.050	0.027	56.033	-0.084	-0.084	0.000	0.000	0.000	0.000
294	A	303	SER	0	-0.114	-0.062	54.263	-0.046	-0.046	0.000	0.000	0.000	0.000
295	A	304	TRP	0	-0.044	-0.041	56.438	-0.048	-0.048	0.000	0.000	0.000	0.000
296	A	305	GLY	0	0.078	0.021	54.497	-0.051	-0.051	0.000	0.000	0.000	0.000
297	A	306	TYR	0	-0.062	-0.060	53.854	0.049	0.049	0.000	0.000	0.000	0.000
298	A	307	GLN	0	0.022	0.020	50.698	0.150	0.150	0.000	0.000	0.000	0.000
299	A	308	VAL	0	-0.009	0.004	47.799	0.058	0.058	0.000	0.000	0.000	0.000
300	A	309	THR	0	-0.034	-0.026	44.309	0.048	0.048	0.000	0.000	0.000	0.000
301	A	310	SER	0	0.002	0.005	43.884	0.236	0.236	0.000	0.000	0.000	0.000
302	A	311	TYR	0	0.029	-0.003	45.211	-0.066	-0.066	0.000	0.000	0.000	0.000
303	A	312	TYR	0	-0.001	0.003	43.863	-0.151	-0.151	0.000	0.000	0.000	0.000
304	A	313	ALA	0	0.052	0.048	45.491	0.011	0.011	0.000	0.000	0.000	0.000
305	A	314	PRO	0	-0.019	0.008	47.476	-0.047	-0.047	0.000	0.000	0.000	0.000
306	A	315	THR	0	-0.063	-0.052	49.914	0.042	0.042	0.000	0.000	0.000	0.000
307	A	316	SER	0	0.046	0.022	48.565	-0.122	-0.122	0.000	0.000	0.000	0.000
308	A	317	ARG	1	0.769	0.880	50.691	-6.060	-6.060	0.000	0.000	0.000	0.000
309	A	318	PHE	0	-0.018	-0.001	53.589	-0.081	-0.081	0.000	0.000	0.000	0.000
310	A	319	GLY	0	0.024	0.016	53.596	-0.113	-0.113	0.000	0.000	0.000	0.000
311	A	320	THR	0	-0.023	-0.040	49.989	0.104	0.104	0.000	0.000	0.000	0.000
312	A	321	PRO	0	0.078	0.020	47.686	-0.133	-0.133	0.000	0.000	0.000	0.000
313	A	322	ASP	-1	-0.732	-0.840	50.938	6.097	6.097	0.000	0.000	0.000	0.000
314	A	323	ASP	-1	-0.834	-0.873	52.963	5.673	5.673	0.000	0.000	0.000	0.000
315	A	324	PHE	0	-0.008	0.000	53.913	-0.130	-0.130	0.000	0.000	0.000	0.000
316	A	325	ARG	1	0.882	0.939	49.168	-6.277	-6.277	0.000	0.000	0.000	0.000
317	A	326	ALA	0	0.002	0.011	56.246	-0.104	-0.104	0.000	0.000	0.000	0.000
318	A	327	LEU	0	-0.057	-0.018	58.886	-0.110	-0.110	0.000	0.000	0.000	0.000
319	A	328	VAL	0	0.005	-0.002	57.763	-0.105	-0.105	0.000	0.000	0.000	0.000
320	A	329	ASP	-1	-0.755	-0.848	59.750	5.104	5.104	0.000	0.000	0.000	0.000
321	A	330	ALA	0	-0.031	-0.016	61.583	-0.088	-0.088	0.000	0.000	0.000	0.000
322	A	331	LEU	0	-0.009	-0.006	62.874	-0.092	-0.092	0.000	0.000	0.000	0.000
323	A	332	HIS	1	0.797	0.865	61.234	-5.158	-5.158	0.000	0.000	0.000	0.000
324	A	333	GLN	0	-0.073	-0.037	63.640	-0.130	-0.130	0.000	0.000	0.000	0.000
325	A	334	ALA	0	-0.050	-0.011	67.612	-0.078	-0.078	0.000	0.000	0.000	0.000
326	A	335	GLY	0	-0.039	-0.016	69.112	-0.071	-0.071	0.000	0.000	0.000	0.000
327	A	336	ILE	0	-0.067	-0.025	67.287	-0.040	-0.040	0.000	0.000	0.000	0.000
328	A	337	GLY	0	0.008	0.002	65.701	0.074	0.074	0.000	0.000	0.000	0.000
329	A	338	VAL	0	-0.026	-0.044	60.807	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	339	ILE	0	-0.023	-0.005	61.381	0.074	0.074	0.000	0.000	0.000	0.000
331	A	340	VAL	0	0.012	0.005	55.793	-0.017	-0.017	0.000	0.000	0.000	0.000
332	A	341	ASP	-1	-0.733	-0.822	58.028	5.231	5.231	0.000	0.000	0.000	0.000
333	A	342	TRP	0	-0.039	-0.039	49.926	0.055	0.055	0.000	0.000	0.000	0.000
334	A	343	VAL	0	0.013	-0.006	51.480	-0.055	-0.055	0.000	0.000	0.000	0.000
335	A	344	PRO	0	-0.002	-0.004	50.587	0.112	0.112	0.000	0.000	0.000	0.000
336	A	345	ALA	0	0.003	-0.001	50.877	0.098	0.098	0.000	0.000	0.000	0.000
337	A	346	HIS	0	-0.084	-0.039	51.736	0.057	0.057	0.000	0.000	0.000	0.000
338	A	347	PHE	0	0.030	0.004	42.367	0.102	0.102	0.000	0.000	0.000	0.000
339	A	348	PRO	0	-0.040	-0.016	44.306	-0.038	-0.038	0.000	0.000	0.000	0.000
340	A	349	LYS	1	0.920	0.947	45.007	-6.096	-6.096	0.000	0.000	0.000	0.000
341	A	350	ASP	-1	-0.927	-0.964	43.870	6.849	6.849	0.000	0.000	0.000	0.000
342	A	351	ALA	0	0.005	-0.011	39.314	0.106	0.106	0.000	0.000	0.000	0.000
343	A	352	TRP	0	0.008	0.005	38.229	0.214	0.214	0.000	0.000	0.000	0.000
344	A	353	ALA	0	0.009	-0.005	39.180	0.060	0.060	0.000	0.000	0.000	0.000
345	A	354	LEU	0	0.055	0.018	39.107	0.189	0.189	0.000	0.000	0.000	0.000
346	A	355	GLY	0	0.035	0.043	39.870	0.074	0.074	0.000	0.000	0.000	0.000
347	A	356	ARG	1	0.849	0.890	35.486	-8.210	-8.210	0.000	0.000	0.000	0.000
348	A	357	PHE	0	-0.013	0.007	33.558	0.237	0.237	0.000	0.000	0.000	0.000
349	A	358	ASP	-1	-0.690	-0.822	31.147	9.426	9.426	0.000	0.000	0.000	0.000
350	A	359	GLY	0	0.011	0.014	31.261	0.367	0.367	0.000	0.000	0.000	0.000
351	A	360	THR	0	-0.144	-0.091	32.817	-0.122	-0.122	0.000	0.000	0.000	0.000
352	A	361	PRO	0	-0.002	0.009	35.533	0.020	0.020	0.000	0.000	0.000	0.000
353	A	362	LEU	0	-0.056	-0.016	34.639	-0.097	-0.097	0.000	0.000	0.000	0.000
354	A	363	TYR	0	0.063	0.017	37.775	-0.033	-0.033	0.000	0.000	0.000	0.000
355	A	364	GLU	-1	-0.785	-0.891	40.717	7.469	7.469	0.000	0.000	0.000	0.000
356	A	365	HIS	0	0.008	-0.010	42.734	0.235	0.235	0.000	0.000	0.000	0.000
357	A	366	SER	0	-0.058	-0.022	41.431	0.089	0.089	0.000	0.000	0.000	0.000
358	A	367	ASP	-1	-0.875	-0.932	43.771	6.733	6.733	0.000	0.000	0.000	0.000
359	A	368	PRO	0	-0.088	-0.041	43.889	0.215	0.215	0.000	0.000	0.000	0.000
360	A	369	LYS	1	0.953	0.984	40.698	-7.273	-7.273	0.000	0.000	0.000	0.000
361	A	370	ARG	1	0.943	0.963	38.616	-7.957	-7.957	0.000	0.000	0.000	0.000
362	A	371	GLY	0	-0.018	-0.023	43.903	0.038	0.038	0.000	0.000	0.000	0.000
363	A	372	GLU	-1	-0.915	-0.941	47.404	5.931	5.931	0.000	0.000	0.000	0.000
364	A	373	GLN	0	-0.047	-0.027	50.705	0.003	0.003	0.000	0.000	0.000	0.000
365	A	374	LEU	0	-0.064	-0.032	52.932	-0.081	-0.081	0.000	0.000	0.000	0.000
366	A	375	ASP	-1	-0.795	-0.900	48.223	6.427	6.427	0.000	0.000	0.000	0.000
367	A	376	TRP	0	-0.047	-0.030	50.078	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	377	GLY	0	0.014	0.005	48.243	0.104	0.104	0.000	0.000	0.000	0.000
369	A	378	THR	0	-0.066	-0.043	49.279	-0.017	-0.017	0.000	0.000	0.000	0.000
370	A	379	TYR	0	-0.012	0.012	42.851	0.060	0.060	0.000	0.000	0.000	0.000
371	A	380	VAL	0	0.060	0.033	47.894	-0.084	-0.084	0.000	0.000	0.000	0.000
372	A	381	PHE	0	0.017	-0.002	43.776	0.173	0.173	0.000	0.000	0.000	0.000
373	A	382	ASP	-1	-0.793	-0.885	42.608	7.066	7.066	0.000	0.000	0.000	0.000
374	A	383	PHE	0	-0.026	-0.027	44.961	0.091	0.091	0.000	0.000	0.000	0.000
375	A	384	GLY	0	0.045	0.021	46.316	-0.054	-0.054	0.000	0.000	0.000	0.000
376	A	385	ARG	1	0.782	0.897	37.453	-7.743	-7.743	0.000	0.000	0.000	0.000
377	A	386	PRO	0	-0.002	0.002	40.736	-0.084	-0.084	0.000	0.000	0.000	0.000
378	A	387	GLU	-1	-0.779	-0.900	36.490	8.080	8.080	0.000	0.000	0.000	0.000
379	A	388	VAL	0	-0.025	0.003	40.372	-0.029	-0.029	0.000	0.000	0.000	0.000
380	A	389	ARG	1	0.868	0.912	42.531	-6.772	-6.772	0.000	0.000	0.000	0.000
381	A	390	ASN	0	-0.029	-0.010	42.144	-0.024	-0.024	0.000	0.000	0.000	0.000
382	A	391	PHE	0	-0.020	-0.003	41.218	-0.083	-0.083	0.000	0.000	0.000	0.000
383	A	392	LEU	0	0.006	0.014	43.475	-0.107	-0.107	0.000	0.000	0.000	0.000
384	A	393	VAL	0	0.016	-0.006	47.163	-0.133	-0.133	0.000	0.000	0.000	0.000
385	A	394	ALA	0	0.012	0.001	45.017	-0.114	-0.114	0.000	0.000	0.000	0.000
386	A	395	ASN	0	0.004	0.002	46.736	-0.157	-0.157	0.000	0.000	0.000	0.000
387	A	396	ALA	0	0.009	0.010	48.106	-0.095	-0.095	0.000	0.000	0.000	0.000
388	A	397	LEU	0	-0.012	-0.012	49.063	-0.105	-0.105	0.000	0.000	0.000	0.000
389	A	398	TYR	0	-0.012	-0.015	46.346	-0.071	-0.071	0.000	0.000	0.000	0.000
390	A	399	TRP	0	-0.009	-0.008	49.605	-0.102	-0.102	0.000	0.000	0.000	0.000
391	A	400	LEU	0	-0.025	-0.010	52.565	-0.098	-0.098	0.000	0.000	0.000	0.000
392	A	401	GLN	0	-0.002	-0.008	50.871	0.021	0.021	0.000	0.000	0.000	0.000
393	A	402	GLU	-1	-0.843	-0.911	48.225	6.381	6.381	0.000	0.000	0.000	0.000
394	A	403	PHE	0	-0.043	-0.034	49.413	-0.034	-0.034	0.000	0.000	0.000	0.000
395	A	404	HIS	1	0.815	0.898	54.336	-5.590	-5.590	0.000	0.000	0.000	0.000
396	A	405	ILE	0	0.011	0.016	55.914	-0.115	-0.115	0.000	0.000	0.000	0.000
397	A	406	ASP	-1	-0.740	-0.840	58.294	5.063	5.063	0.000	0.000	0.000	0.000
398	A	407	GLY	0	0.034	0.010	60.388	-0.061	-0.061	0.000	0.000	0.000	0.000
399	A	408	LEU	0	-0.040	-0.008	54.916	0.065	0.065	0.000	0.000	0.000	0.000
400	A	409	ARG	1	0.862	0.919	58.947	-5.156	-5.156	0.000	0.000	0.000	0.000
401	A	410	VAL	0	-0.008	-0.004	56.246	0.080	0.080	0.000	0.000	0.000	0.000
402	A	411	ASP	-1	-0.832	-0.921	57.598	5.391	5.391	0.000	0.000	0.000	0.000
403	A	412	ALA	0	0.046	0.021	57.772	0.087	0.087	0.000	0.000	0.000	0.000
404	A	413	VAL	0	0.051	0.026	58.087	0.090	0.090	0.000	0.000	0.000	0.000
405	A	414	ALA	0	0.020	0.024	58.607	0.054	0.054	0.000	0.000	0.000	0.000
406	A	415	SER	0	-0.113	-0.075	56.703	0.054	0.054	0.000	0.000	0.000	0.000
407	A	416	MET	0	-0.030	0.001	52.785	0.078	0.078	0.000	0.000	0.000	0.000
408	A	417	LEU	0	-0.041	-0.020	55.108	0.079	0.079	0.000	0.000	0.000	0.000
409	A	418	TYR	0	-0.060	-0.034	57.761	-0.042	-0.042	0.000	0.000	0.000	0.000
410	A	419	LEU	0	0.017	0.011	52.641	0.058	0.058	0.000	0.000	0.000	0.000
411	A	420	ASP	-1	-0.930	-0.955	55.936	5.194	5.194	0.000	0.000	0.000	0.000
412	A	421	TYR	0	0.095	0.025	57.358	0.014	0.014	0.000	0.000	0.000	0.000
413	A	422	SER	0	-0.077	-0.021	59.477	-0.067	-0.067	0.000	0.000	0.000	0.000
414	A	423	ARG	1	0.955	0.992	61.793	-4.781	-4.781	0.000	0.000	0.000	0.000
415	A	424	PRO	0	0.016	-0.004	62.670	-0.028	-0.028	0.000	0.000	0.000	0.000
416	A	425	GLU	-1	-0.919	-0.953	64.867	4.601	4.601	0.000	0.000	0.000	0.000
417	A	426	GLY	0	-0.030	-0.014	66.303	0.059	0.059	0.000	0.000	0.000	0.000
418	A	427	GLY	0	-0.012	-0.003	66.940	-0.016	-0.016	0.000	0.000	0.000	0.000
419	A	428	TRP	0	-0.035	-0.021	67.923	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	429	THR	0	-0.019	-0.017	68.148	-0.072	-0.072	0.000	0.000	0.000	0.000
421	A	430	PRO	0	-0.021	-0.013	68.209	0.067	0.067	0.000	0.000	0.000	0.000
422	A	431	ASN	0	0.000	0.002	64.163	-0.060	-0.060	0.000	0.000	0.000	0.000
423	A	432	VAL	0	0.035	0.014	63.272	0.029	0.029	0.000	0.000	0.000	0.000
424	A	433	HIS	0	-0.042	-0.022	57.520	0.028	0.028	0.000	0.000	0.000	0.000
425	A	434	GLY	0	0.049	0.037	57.614	0.043	0.043	0.000	0.000	0.000	0.000
426	A	435	GLY	0	-0.012	-0.007	58.438	-0.015	-0.015	0.000	0.000	0.000	0.000
427	A	436	ARG	1	0.858	0.907	58.534	-4.917	-4.917	0.000	0.000	0.000	0.000
428	A	437	GLU	-1	-0.921	-0.959	58.449	5.164	5.164	0.000	0.000	0.000	0.000
429	A	438	ASN	0	0.018	0.020	51.722	0.113	0.113	0.000	0.000	0.000	0.000
430	A	439	LEU	0	0.043	-0.002	54.138	-0.017	-0.017	0.000	0.000	0.000	0.000
431	A	440	GLU	-1	-0.886	-0.936	48.698	6.172	6.172	0.000	0.000	0.000	0.000
432	A	441	ALA	0	0.003	0.008	51.471	0.028	0.028	0.000	0.000	0.000	0.000
433	A	442	VAL	0	-0.033	-0.010	53.060	-0.044	-0.044	0.000	0.000	0.000	0.000
434	A	443	GLN	0	-0.043	-0.023	50.397	-0.110	-0.110	0.000	0.000	0.000	0.000
435	A	444	PHE	0	0.002	-0.003	50.080	0.021	0.021	0.000	0.000	0.000	0.000
436	A	445	LEU	0	-0.007	-0.009	52.008	-0.021	-0.021	0.000	0.000	0.000	0.000
437	A	446	GLN	0	-0.040	-0.021	55.261	0.011	0.011	0.000	0.000	0.000	0.000
438	A	447	GLU	-1	-0.809	-0.875	48.966	6.355	6.355	0.000	0.000	0.000	0.000
439	A	448	MET	0	-0.007	0.017	52.607	-0.016	-0.016	0.000	0.000	0.000	0.000
440	A	449	ASN	0	0.039	0.016	53.633	-0.034	-0.034	0.000	0.000	0.000	0.000
441	A	450	ALA	0	-0.040	-0.018	56.029	-0.060	-0.060	0.000	0.000	0.000	0.000
442	A	451	THR	0	-0.024	-0.037	51.008	-0.021	-0.021	0.000	0.000	0.000	0.000
443	A	452	ALA	0	0.029	0.013	54.438	0.000	0.000	0.000	0.000	0.000	0.000
444	A	453	HIS	0	-0.031	-0.018	55.803	-0.040	-0.040	0.000	0.000	0.000	0.000
445	A	454	LYS	1	0.738	0.878	52.085	-6.030	-6.030	0.000	0.000	0.000	0.000
446	A	455	VAL	0	-0.040	-0.030	52.398	-0.029	-0.029	0.000	0.000	0.000	0.000
447	A	456	ALA	0	-0.046	-0.020	55.743	-0.005	-0.005	0.000	0.000	0.000	0.000
448	A	457	PRO	0	0.021	0.007	58.270	-0.065	-0.065	0.000	0.000	0.000	0.000
449	A	458	GLY	0	0.029	0.014	61.834	-0.014	-0.014	0.000	0.000	0.000	0.000
450	A	459	ILE	0	-0.075	-0.005	58.797	-0.050	-0.050	0.000	0.000	0.000	0.000
451	A	460	VAL	0	-0.033	-0.028	62.206	-0.057	-0.057	0.000	0.000	0.000	0.000
452	A	461	THR	0	0.004	-0.006	58.369	0.030	0.030	0.000	0.000	0.000	0.000
453	A	462	ILE	0	-0.037	-0.038	61.190	-0.094	-0.094	0.000	0.000	0.000	0.000
454	A	463	ALA	0	0.046	0.036	61.406	0.086	0.086	0.000	0.000	0.000	0.000
455	A	464	GLU	-1	-0.869	-0.939	62.117	4.901	4.901	0.000	0.000	0.000	0.000
456	A	465	GLU	-1	-0.794	-0.876	62.319	5.116	5.116	0.000	0.000	0.000	0.000
457	A	466	SER	0	0.007	-0.016	64.334	-0.067	-0.067	0.000	0.000	0.000	0.000
458	A	467	THR	0	-0.068	-0.038	63.975	-0.073	-0.073	0.000	0.000	0.000	0.000
459	A	468	PRO	0	-0.049	-0.045	66.664	-0.019	-0.019	0.000	0.000	0.000	0.000
460	A	469	TRP	0	0.028	0.029	60.440	-0.038	-0.038	0.000	0.000	0.000	0.000
461	A	470	SER	0	-0.014	-0.012	66.549	-0.041	-0.041	0.000	0.000	0.000	0.000
462	A	471	GLY	0	-0.015	-0.014	66.545	0.052	0.052	0.000	0.000	0.000	0.000
463	A	472	VAL	0	0.013	-0.003	63.509	0.075	0.075	0.000	0.000	0.000	0.000
464	A	473	THR	0	-0.070	-0.058	64.065	0.050	0.050	0.000	0.000	0.000	0.000
465	A	474	ARG	1	0.852	0.944	66.143	-4.710	-4.710	0.000	0.000	0.000	0.000
466	A	475	PRO	0	0.032	0.003	64.412	0.081	0.081	0.000	0.000	0.000	0.000
467	A	476	THR	0	0.106	0.045	58.112	-0.057	-0.057	0.000	0.000	0.000	0.000
468	A	477	ASN	0	-0.066	-0.030	61.567	-0.010	-0.010	0.000	0.000	0.000	0.000
469	A	478	ILE	0	-0.030	-0.017	62.881	-0.050	-0.050	0.000	0.000	0.000	0.000
470	A	479	GLY	0	0.013	0.001	62.610	-0.078	-0.078	0.000	0.000	0.000	0.000
471	A	480	GLY	0	-0.003	0.018	62.961	0.012	0.012	0.000	0.000	0.000	0.000
472	A	481	LEU	0	0.022	0.011	59.220	0.085	0.085	0.000	0.000	0.000	0.000
473	A	482	GLY	0	0.002	0.011	59.687	0.096	0.096	0.000	0.000	0.000	0.000
474	A	483	PHE	0	-0.013	0.008	58.261	0.016	0.016	0.000	0.000	0.000	0.000
475	A	484	SER	0	0.015	0.023	62.691	-0.055	-0.055	0.000	0.000	0.000	0.000
476	A	485	MET	0	-0.021	-0.027	65.067	-0.099	-0.099	0.000	0.000	0.000	0.000
477	A	486	LYS	1	0.953	0.992	65.248	-4.607	-4.607	0.000	0.000	0.000	0.000
478	A	487	TRP	0	0.029	0.006	65.533	-0.089	-0.089	0.000	0.000	0.000	0.000
479	A	488	ASN	0	-0.037	-0.010	68.501	0.002	0.002	0.000	0.000	0.000	0.000
480	A	489	MET	0	0.062	0.016	67.627	-0.054	-0.054	0.000	0.000	0.000	0.000
481	A	490	GLY	0	0.018	0.024	71.333	-0.032	-0.032	0.000	0.000	0.000	0.000
482	A	491	TRP	0	0.009	-0.004	74.489	-0.037	-0.037	0.000	0.000	0.000	0.000
483	A	492	MET	0	-0.008	0.029	72.428	-0.046	-0.046	0.000	0.000	0.000	0.000
484	A	493	HIS	0	-0.019	-0.023	74.031	-0.022	-0.022	0.000	0.000	0.000	0.000
485	A	494	ASP	-1	-0.882	-0.943	75.779	4.044	4.044	0.000	0.000	0.000	0.000
486	A	495	THR	0	-0.016	-0.033	78.692	-0.083	-0.083	0.000	0.000	0.000	0.000
487	A	496	LEU	0	-0.042	-0.029	75.274	-0.055	-0.055	0.000	0.000	0.000	0.000
488	A	497	ASP	-1	-0.782	-0.804	79.151	3.911	3.911	0.000	0.000	0.000	0.000
489	A	498	TYR	0	-0.003	-0.013	80.647	-0.057	-0.057	0.000	0.000	0.000	0.000
490	A	499	VAL	0	-0.036	-0.026	81.621	-0.054	-0.054	0.000	0.000	0.000	0.000
491	A	500	SER	0	-0.009	-0.020	80.764	-0.018	-0.018	0.000	0.000	0.000	0.000
492	A	501	ARG	1	0.759	0.883	82.496	-3.866	-3.866	0.000	0.000	0.000	0.000
493	A	502	ASP	-1	-0.855	-0.943	86.541	3.484	3.484	0.000	0.000	0.000	0.000
494	A	503	PRO	0	0.040	-0.001	89.860	-0.007	-0.007	0.000	0.000	0.000	0.000
495	A	504	VAL	0	-0.061	-0.016	92.170	-0.021	-0.021	0.000	0.000	0.000	0.000
496	A	505	TYR	0	-0.025	-0.022	90.440	-0.028	-0.028	0.000	0.000	0.000	0.000
497	A	506	ARG	1	0.832	0.928	86.921	-3.625	-3.625	0.000	0.000	0.000	0.000
498	A	507	SER	0	0.064	0.034	90.400	0.020	0.020	0.000	0.000	0.000	0.000
499	A	508	TYR	0	-0.100	-0.051	90.628	0.002	0.002	0.000	0.000	0.000	0.000
500	A	509	HIS	0	-0.034	-0.022	85.449	0.046	0.046	0.000	0.000	0.000	0.000
501	A	510	HIS	0	0.012	0.007	86.975	0.043	0.043	0.000	0.000	0.000	0.000
502	A	511	HIS	0	0.009	-0.004	86.208	0.001	0.001	0.000	0.000	0.000	0.000
503	A	512	GLH	0	-0.042	-0.055	81.520	0.017	0.017	0.000	0.000	0.000	0.000
504	A	513	MET	0	-0.014	0.014	82.922	0.067	0.067	0.000	0.000	0.000	0.000
505	A	514	THR	0	-0.024	-0.018	83.860	0.037	0.037	0.000	0.000	0.000	0.000
506	A	515	PHE	0	0.020	0.015	78.811	0.000	0.000	0.000	0.000	0.000	0.000
507	A	516	SER	0	0.064	0.022	78.722	0.017	0.017	0.000	0.000	0.000	0.000
508	A	517	MET	0	-0.029	-0.011	79.634	0.046	0.046	0.000	0.000	0.000	0.000
509	A	518	LEU	0	-0.063	-0.022	81.491	-0.009	-0.009	0.000	0.000	0.000	0.000
510	A	519	TYR	0	0.003	0.011	75.111	0.018	0.018	0.000	0.000	0.000	0.000
511	A	520	ALA	0	-0.001	0.015	76.470	0.070	0.070	0.000	0.000	0.000	0.000
512	A	521	PHE	0	0.035	0.005	76.700	0.014	0.014	0.000	0.000	0.000	0.000
513	A	522	SER	0	-0.091	-0.048	74.081	0.032	0.032	0.000	0.000	0.000	0.000
514	A	523	GLU	-1	-0.774	-0.870	68.868	4.718	4.718	0.000	0.000	0.000	0.000
515	A	524	ASN	0	-0.011	0.009	68.703	-0.135	-0.135	0.000	0.000	0.000	0.000
516	A	525	TYR	0	-0.011	-0.024	69.911	0.081	0.081	0.000	0.000	0.000	0.000
517	A	526	VAL	0	0.037	0.034	68.236	-0.034	-0.034	0.000	0.000	0.000	0.000
518	A	527	LEU	0	-0.067	-0.046	71.312	0.027	0.027	0.000	0.000	0.000	0.000
519	A	528	PRO	0	-0.003	0.010	69.801	-0.014	-0.014	0.000	0.000	0.000	0.000
520	A	529	LEU	0	-0.015	-0.022	71.762	-0.039	-0.039	0.000	0.000	0.000	0.000
521	A	530	SER	0	0.003	0.001	66.966	-0.031	-0.031	0.000	0.000	0.000	0.000
522	A	531	HIS	1	0.827	0.887	63.074	-5.031	-5.031	0.000	0.000	0.000	0.000
523	A	532	ASP	-1	-0.839	-0.919	64.082	4.952	4.952	0.000	0.000	0.000	0.000
524	A	533	GLU	-1	-0.815	-0.894	67.041	4.458	4.458	0.000	0.000	0.000	0.000
525	A	534	VAL	0	-0.057	-0.005	69.919	-0.081	-0.081	0.000	0.000	0.000	0.000
526	A	535	VAL	0	0.001	0.004	66.092	0.018	0.018	0.000	0.000	0.000	0.000
527	A	536	HIS	0	-0.016	-0.019	63.498	-0.065	-0.065	0.000	0.000	0.000	0.000
528	A	537	GLY	0	-0.006	-0.006	68.872	-0.012	-0.012	0.000	0.000	0.000	0.000
529	A	538	LYS	1	0.750	0.874	68.588	-4.676	-4.676	0.000	0.000	0.000	0.000
530	A	539	GLY	0	-0.020	-0.005	73.649	-0.069	-0.069	0.000	0.000	0.000	0.000
531	A	540	THR	0	-0.030	-0.027	74.086	0.014	0.014	0.000	0.000	0.000	0.000
532	A	541	LEU	0	0.057	0.010	75.638	-0.048	-0.048	0.000	0.000	0.000	0.000
533	A	542	TRP	0	0.005	0.009	78.082	-0.072	-0.072	0.000	0.000	0.000	0.000
534	A	543	GLY	0	-0.045	-0.030	79.129	-0.061	-0.061	0.000	0.000	0.000	0.000
535	A	544	ARG	1	0.866	0.927	73.760	-4.292	-4.292	0.000	0.000	0.000	0.000
536	A	545	MET	0	-0.027	0.027	80.994	-0.067	-0.067	0.000	0.000	0.000	0.000
537	A	546	PRO	0	0.031	0.040	84.248	-0.007	-0.007	0.000	0.000	0.000	0.000
538	A	547	GLY	0	0.023	0.006	87.478	-0.021	-0.021	0.000	0.000	0.000	0.000
539	A	548	ASN	0	-0.003	-0.009	88.992	0.052	0.052	0.000	0.000	0.000	0.000
540	A	549	ASN	0	0.064	0.003	87.167	0.041	0.041	0.000	0.000	0.000	0.000
541	A	550	HIS	0	0.044	0.029	88.353	0.017	0.017	0.000	0.000	0.000	0.000
542	A	551	VAL	0	-0.026	-0.020	90.269	0.002	0.002	0.000	0.000	0.000	0.000
543	A	552	LYS	1	0.828	0.919	83.286	-3.811	-3.811	0.000	0.000	0.000	0.000
544	A	553	ALA	0	0.015	-0.001	85.499	0.038	0.038	0.000	0.000	0.000	0.000
545	A	554	ALA	0	-0.005	0.008	86.343	0.024	0.024	0.000	0.000	0.000	0.000
546	A	555	GLY	0	0.050	0.018	86.785	0.007	0.007	0.000	0.000	0.000	0.000
547	A	556	LEU	0	-0.002	-0.004	79.557	0.024	0.024	0.000	0.000	0.000	0.000
548	A	557	ARG	1	0.891	0.937	82.968	-3.589	-3.589	0.000	0.000	0.000	0.000
549	A	558	SER	0	-0.022	-0.015	84.954	-0.006	-0.006	0.000	0.000	0.000	0.000
550	A	559	LEU	0	-0.011	0.003	79.011	0.004	0.004	0.000	0.000	0.000	0.000
551	A	560	LEU	0	0.011	0.007	78.121	0.025	0.025	0.000	0.000	0.000	0.000
552	A	561	ALA	0	0.042	0.021	81.158	0.020	0.020	0.000	0.000	0.000	0.000
553	A	562	TYR	0	-0.030	-0.035	81.918	-0.002	-0.002	0.000	0.000	0.000	0.000
554	A	563	GLN	0	-0.056	-0.042	74.428	-0.020	-0.020	0.000	0.000	0.000	0.000
555	A	564	TRP	0	-0.053	-0.037	76.060	0.032	0.032	0.000	0.000	0.000	0.000
556	A	565	ALA	0	0.010	0.010	80.261	0.002	0.002	0.000	0.000	0.000	0.000
557	A	566	HIS	1	0.835	0.922	78.830	-4.034	-4.034	0.000	0.000	0.000	0.000
558	A	567	PRO	0	-0.027	-0.010	79.653	0.029	0.029	0.000	0.000	0.000	0.000
559	A	568	GLY	0	0.020	0.015	75.431	0.022	0.022	0.000	0.000	0.000	0.000
560	A	569	LYS	1	0.796	0.904	71.621	-4.323	-4.323	0.000	0.000	0.000	0.000
561	A	570	GLN	0	0.050	0.030	73.744	0.010	0.010	0.000	0.000	0.000	0.000
562	A	571	LEU	0	-0.010	0.014	66.831	0.032	0.032	0.000	0.000	0.000	0.000
563	A	572	LEU	0	-0.030	-0.022	71.337	-0.043	-0.043	0.000	0.000	0.000	0.000
564	A	573	PHE	0	0.030	0.022	65.570	0.030	0.030	0.000	0.000	0.000	0.000
565	A	574	MET	0	-0.007	0.055	65.505	-0.059	-0.059	0.000	0.000	0.000	0.000
566	A	575	GLY	0	0.024	0.020	70.549	0.017	0.017	0.000	0.000	0.000	0.000
567	A	576	GLN	0	-0.005	-0.020	73.019	-0.125	-0.125	0.000	0.000	0.000	0.000
568	A	577	GLU	-1	-0.684	-0.804	74.059	4.276	4.276	0.000	0.000	0.000	0.000
569	A	578	PHE	0	-0.015	-0.007	74.088	-0.073	-0.073	0.000	0.000	0.000	0.000
570	A	579	GLY	0	-0.010	-0.005	78.490	-0.045	-0.045	0.000	0.000	0.000	0.000
571	A	580	GLN	0	-0.017	0.009	71.552	-0.026	-0.026	0.000	0.000	0.000	0.000
572	A	581	ARG	1	0.762	0.820	76.895	-3.945	-3.945	0.000	0.000	0.000	0.000
573	A	582	ALA	0	-0.016	0.007	74.384	-0.005	-0.005	0.000	0.000	0.000	0.000
574	A	583	GLU	-1	-0.785	-0.890	70.789	4.475	4.475	0.000	0.000	0.000	0.000
575	A	584	TRP	0	0.009	0.002	62.462	-0.007	-0.007	0.000	0.000	0.000	0.000
576	A	585	SER	0	-0.008	-0.013	66.484	0.042	0.042	0.000	0.000	0.000	0.000
577	A	586	GLU	-1	-0.864	-0.947	60.259	5.270	5.270	0.000	0.000	0.000	0.000
578	A	587	GLN	0	-0.046	-0.033	60.620	-0.011	-0.011	0.000	0.000	0.000	0.000
579	A	588	ARG	1	0.753	0.862	63.720	-4.513	-4.513	0.000	0.000	0.000	0.000
580	A	589	GLY	0	0.024	0.010	66.780	-0.023	-0.023	0.000	0.000	0.000	0.000
581	A	590	LEU	0	-0.042	-0.011	67.559	-0.048	-0.048	0.000	0.000	0.000	0.000
582	A	591	ASP	-1	-0.800	-0.882	70.590	4.362	4.362	0.000	0.000	0.000	0.000
583	A	592	TRP	0	0.024	-0.012	70.145	-0.100	-0.100	0.000	0.000	0.000	0.000
584	A	593	PHE	0	0.012	0.021	75.321	-0.054	-0.054	0.000	0.000	0.000	0.000
585	A	594	GLN	0	-0.006	-0.001	77.983	-0.028	-0.028	0.000	0.000	0.000	0.000
586	A	595	LEU	0	-0.061	-0.025	77.383	-0.064	-0.064	0.000	0.000	0.000	0.000
587	A	596	ASP	-1	-0.890	-0.935	79.418	3.991	3.991	0.000	0.000	0.000	0.000
588	A	597	GLU	-1	-0.844	-0.871	82.328	3.861	3.861	0.000	0.000	0.000	0.000
589	A	598	ASN	0	-0.040	-0.024	84.776	-0.013	-0.013	0.000	0.000	0.000	0.000
590	A	599	GLY	0	-0.009	-0.005	86.255	-0.039	-0.039	0.000	0.000	0.000	0.000
591	A	600	PHE	0	0.016	-0.019	86.123	-0.019	-0.019	0.000	0.000	0.000	0.000
592	A	601	SER	0	0.016	0.014	80.882	-0.003	-0.003	0.000	0.000	0.000	0.000
593	A	602	ASN	0	0.008	-0.017	82.257	0.020	0.020	0.000	0.000	0.000	0.000
594	A	603	GLY	0	-0.007	-0.001	83.855	-0.002	-0.002	0.000	0.000	0.000	0.000
595	A	604	ILE	0	-0.045	-0.025	80.898	-0.017	-0.017	0.000	0.000	0.000	0.000
596	A	605	GLN	0	0.071	0.047	77.325	-0.040	-0.040	0.000	0.000	0.000	0.000
597	A	606	ARG	1	0.824	0.910	81.001	-3.672	-3.672	0.000	0.000	0.000	0.000
598	A	607	LEU	0	-0.005	0.007	83.579	-0.013	-0.013	0.000	0.000	0.000	0.000
599	A	608	VAL	0	0.017	0.013	77.440	0.000	0.000	0.000	0.000	0.000	0.000
600	A	609	ARG	1	0.882	0.952	79.820	-3.933	-3.933	0.000	0.000	0.000	0.000
601	A	610	ASP	-1	-0.820	-0.882	81.180	3.720	3.720	0.000	0.000	0.000	0.000
602	A	611	ILE	0	-0.058	-0.033	80.550	-0.017	-0.017	0.000	0.000	0.000	0.000
603	A	612	ASN	0	0.042	0.033	76.377	0.015	0.015	0.000	0.000	0.000	0.000
604	A	613	ASP	-1	-0.852	-0.909	79.930	3.886	3.886	0.000	0.000	0.000	0.000
605	A	614	ILE	0	-0.044	-0.016	82.219	-0.015	-0.015	0.000	0.000	0.000	0.000
606	A	615	TYR	0	0.021	0.005	76.018	-0.002	-0.002	0.000	0.000	0.000	0.000
607	A	616	ARG	1	0.833	0.903	76.393	-4.040	-4.040	0.000	0.000	0.000	0.000
608	A	617	CYS	0	-0.054	-0.018	79.720	0.016	0.016	0.000	0.000	0.000	0.000
609	A	618	HIS	0	-0.071	-0.035	82.901	-0.100	-0.100	0.000	0.000	0.000	0.000
610	A	619	PRO	0	0.093	0.046	81.473	0.025	0.025	0.000	0.000	0.000	0.000
611	A	620	ALA	0	-0.029	0.002	82.134	0.030	0.030	0.000	0.000	0.000	0.000
612	A	621	LEU	0	-0.072	-0.039	81.341	-0.004	-0.004	0.000	0.000	0.000	0.000
613	A	622	TRP	0	-0.022	0.004	76.929	0.054	0.054	0.000	0.000	0.000	0.000
614	A	623	SER	0	-0.052	-0.021	77.347	0.032	0.032	0.000	0.000	0.000	0.000
615	A	624	LEU	0	-0.056	-0.025	78.777	0.022	0.022	0.000	0.000	0.000	0.000
616	A	625	ASP	-1	-0.741	-0.859	76.236	4.092	4.092	0.000	0.000	0.000	0.000
617	A	626	THR	0	-0.006	-0.004	73.433	-0.023	-0.023	0.000	0.000	0.000	0.000
618	A	627	THR	0	-0.005	0.005	76.626	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	628	PRO	0	0.030	0.005	79.829	-0.018	-0.018	0.000	0.000	0.000	0.000
620	A	629	GLU	-1	-0.940	-0.963	83.152	3.679	3.679	0.000	0.000	0.000	0.000
621	A	630	GLY	0	0.013	0.014	82.939	-0.037	-0.037	0.000	0.000	0.000	0.000
622	A	631	TYR	0	-0.034	-0.034	83.801	0.005	0.005	0.000	0.000	0.000	0.000
623	A	632	SER	0	0.024	0.018	85.759	-0.043	-0.043	0.000	0.000	0.000	0.000
624	A	633	TRP	0	0.042	0.035	86.257	-0.011	-0.011	0.000	0.000	0.000	0.000
625	A	634	ILE	0	-0.077	-0.016	90.763	-0.028	-0.028	0.000	0.000	0.000	0.000
626	A	635	ASP	-1	-0.812	-0.938	93.440	3.310	3.310	0.000	0.000	0.000	0.000
627	A	636	ALA	0	-0.016	0.004	90.080	0.020	0.020	0.000	0.000	0.000	0.000
628	A	637	ASN	0	-0.078	-0.041	91.694	0.047	0.047	0.000	0.000	0.000	0.000
629	A	638	ASP	-1	-0.697	-0.810	94.222	3.249	3.249	0.000	0.000	0.000	0.000
630	A	639	SER	0	0.002	-0.008	93.470	-0.002	-0.002	0.000	0.000	0.000	0.000
631	A	640	ALA	0	-0.054	-0.017	94.703	0.004	0.004	0.000	0.000	0.000	0.000
632	A	641	ASN	0	-0.017	-0.018	97.583	-0.032	-0.032	0.000	0.000	0.000	0.000
633	A	642	ASN	0	-0.051	-0.029	92.521	0.046	0.046	0.000	0.000	0.000	0.000
634	A	643	VAL	0	0.007	0.009	92.925	0.028	0.028	0.000	0.000	0.000	0.000
635	A	644	LEU	0	-0.010	0.002	87.496	0.007	0.007	0.000	0.000	0.000	0.000
636	A	645	SER	0	0.026	0.011	91.123	-0.002	-0.002	0.000	0.000	0.000	0.000
637	A	646	PHE	0	0.011	-0.004	85.131	-0.004	-0.004	0.000	0.000	0.000	0.000
638	A	647	MET	0	-0.058	-0.015	89.761	-0.028	-0.028	0.000	0.000	0.000	0.000
639	A	648	ARG	1	0.827	0.913	80.132	-3.893	-3.893	0.000	0.000	0.000	0.000
640	A	649	TYR	0	-0.034	-0.038	85.576	-0.065	-0.065	0.000	0.000	0.000	0.000
641	A	650	GLY	0	0.090	0.050	83.588	0.049	0.049	0.000	0.000	0.000	0.000
642	A	651	SER	0	-0.038	-0.027	80.647	-0.048	-0.048	0.000	0.000	0.000	0.000
643	A	652	ASP	-1	-0.794	-0.875	83.600	3.737	3.737	0.000	0.000	0.000	0.000
644	A	653	GLY	0	-0.046	-0.021	85.866	-0.048	-0.048	0.000	0.000	0.000	0.000
645	A	654	SER	0	-0.116	-0.071	86.392	-0.054	-0.054	0.000	0.000	0.000	0.000
646	A	655	VAL	0	-0.031	-0.041	88.543	0.006	0.006	0.000	0.000	0.000	0.000
647	A	656	LEU	0	0.009	0.009	86.455	-0.018	-0.018	0.000	0.000	0.000	0.000
648	A	657	ALA	0	-0.016	-0.005	89.704	0.014	0.014	0.000	0.000	0.000	0.000
649	A	658	CYS	0	-0.024	0.000	87.885	0.007	0.007	0.000	0.000	0.000	0.000
650	A	659	VAL	0	0.018	-0.006	90.259	-0.009	-0.009	0.000	0.000	0.000	0.000
651	A	660	PHE	0	-0.001	0.000	86.180	0.010	0.010	0.000	0.000	0.000	0.000
652	A	661	ASN	0	0.024	0.004	90.897	-0.013	-0.013	0.000	0.000	0.000	0.000
653	A	662	PHE	0	0.012	-0.003	86.470	0.019	0.019	0.000	0.000	0.000	0.000
654	A	663	ALA	0	0.046	0.039	91.349	0.016	0.016	0.000	0.000	0.000	0.000
655	A	664	GLY	0	-0.010	-0.012	94.315	0.014	0.014	0.000	0.000	0.000	0.000
656	A	665	ALA	0	-0.024	-0.022	95.263	-0.018	-0.018	0.000	0.000	0.000	0.000
657	A	666	GLU	-1	-0.788	-0.864	98.107	3.155	3.155	0.000	0.000	0.000	0.000
658	A	667	HIS	0	0.003	0.006	97.064	-0.056	-0.056	0.000	0.000	0.000	0.000
659	A	668	ARG	1	0.795	0.860	101.292	-3.085	-3.085	0.000	0.000	0.000	0.000
660	A	669	ASP	-1	-0.932	-0.978	104.316	2.987	2.987	0.000	0.000	0.000	0.000
661	A	670	TYR	0	-0.035	-0.026	97.925	-0.007	-0.007	0.000	0.000	0.000	0.000
662	A	671	ARG	1	0.823	0.897	102.510	-3.007	-3.007	0.000	0.000	0.000	0.000
663	A	672	LEU	0	0.018	0.015	95.767	0.023	0.023	0.000	0.000	0.000	0.000
664	A	673	GLY	0	0.000	-0.004	99.324	-0.021	-0.021	0.000	0.000	0.000	0.000
665	A	674	LEU	0	-0.007	-0.028	96.272	0.045	0.045	0.000	0.000	0.000	0.000
666	A	675	PRO	0	-0.008	-0.021	94.476	-0.027	-0.027	0.000	0.000	0.000	0.000
667	A	676	ARG	1	0.942	0.969	93.463	-3.400	-3.400	0.000	0.000	0.000	0.000
668	A	677	ALA	0	0.087	0.052	99.844	0.004	0.004	0.000	0.000	0.000	0.000
669	A	678	GLY	0	-0.023	-0.010	101.930	0.023	0.023	0.000	0.000	0.000	0.000
670	A	679	ARG	1	0.866	0.942	101.125	-3.122	-3.122	0.000	0.000	0.000	0.000
671	A	680	TRP	0	-0.017	-0.010	93.980	0.054	0.054	0.000	0.000	0.000	0.000
672	A	681	ARG	1	0.945	0.970	90.816	-3.504	-3.504	0.000	0.000	0.000	0.000
673	A	682	GLU	-1	-0.771	-0.910	95.075	3.334	3.334	0.000	0.000	0.000	0.000
674	A	683	VAL	0	-0.078	-0.040	89.559	-0.003	-0.003	0.000	0.000	0.000	0.000
675	A	684	LEU	0	0.044	0.031	86.800	0.030	0.030	0.000	0.000	0.000	0.000
676	A	685	ASN	0	0.027	0.004	90.695	-0.006	-0.006	0.000	0.000	0.000	0.000
677	A	686	THR	0	0.017	0.020	87.605	-0.017	-0.017	0.000	0.000	0.000	0.000
678	A	687	ASP	-1	-0.709	-0.830	90.239	3.409	3.409	0.000	0.000	0.000	0.000
679	A	688	ALA	0	0.012	0.021	92.374	-0.035	-0.035	0.000	0.000	0.000	0.000
680	A	689	THR	0	0.070	0.025	92.721	0.039	0.039	0.000	0.000	0.000	0.000
681	A	690	ILE	0	-0.018	0.006	90.131	0.015	0.015	0.000	0.000	0.000	0.000
682	A	691	TYR	0	-0.095	-0.075	87.188	0.032	0.032	0.000	0.000	0.000	0.000
683	A	692	HIS	0	-0.094	-0.055	88.453	0.067	0.067	0.000	0.000	0.000	0.000
684	A	693	GLY	0	0.017	0.018	91.679	0.010	0.010	0.000	0.000	0.000	0.000
685	A	694	SER	0	-0.094	-0.091	93.148	-0.021	-0.021	0.000	0.000	0.000	0.000
686	A	695	GLY	0	-0.043	-0.034	96.213	-0.038	-0.038	0.000	0.000	0.000	0.000
687	A	696	ILE	0	-0.052	-0.002	97.916	-0.036	-0.036	0.000	0.000	0.000	0.000
688	A	697	GLY	0	0.041	-0.007	97.664	0.044	0.044	0.000	0.000	0.000	0.000
689	A	698	ASN	0	-0.044	-0.018	98.380	-0.068	-0.068	0.000	0.000	0.000	0.000
690	A	699	LEU	0	-0.023	-0.008	100.779	-0.021	-0.021	0.000	0.000	0.000	0.000
691	A	700	GLY	0	0.038	0.027	98.128	-0.017	-0.017	0.000	0.000	0.000	0.000
692	A	701	GLY	0	-0.011	-0.018	98.361	0.032	0.032	0.000	0.000	0.000	0.000
693	A	702	VAL	0	-0.020	0.005	99.789	-0.030	-0.030	0.000	0.000	0.000	0.000
694	A	703	ASP	-1	-0.855	-0.928	102.126	3.083	3.083	0.000	0.000	0.000	0.000
695	A	704	ALA	0	-0.035	-0.016	101.733	-0.012	-0.012	0.000	0.000	0.000	0.000
696	A	705	THR	0	-0.017	-0.015	103.893	-0.001	-0.001	0.000	0.000	0.000	0.000
697	A	706	ASP	-1	-0.913	-0.973	105.792	3.029	3.029	0.000	0.000	0.000	0.000
698	A	707	ASP	-1	-0.853	-0.894	107.087	2.918	2.918	0.000	0.000	0.000	0.000
699	A	708	PRO	0	0.004	0.006	104.779	0.027	0.027	0.000	0.000	0.000	0.000
700	A	709	TRP	0	-0.013	-0.017	101.501	-0.041	-0.041	0.000	0.000	0.000	0.000
701	A	710	HIS	0	0.028	0.022	98.244	0.005	0.005	0.000	0.000	0.000	0.000
702	A	711	GLY	0	-0.008	-0.001	98.838	0.032	0.032	0.000	0.000	0.000	0.000
703	A	712	ARG	1	0.805	0.892	92.905	-3.373	-3.373	0.000	0.000	0.000	0.000
704	A	713	PRO	0	-0.013	-0.008	99.793	-0.032	-0.032	0.000	0.000	0.000	0.000
705	A	714	ALA	0	0.033	0.030	101.843	-0.036	-0.036	0.000	0.000	0.000	0.000
706	A	715	SER	0	-0.013	-0.017	101.890	0.027	0.027	0.000	0.000	0.000	0.000
707	A	716	ALA	0	0.031	0.027	101.371	-0.024	-0.024	0.000	0.000	0.000	0.000
708	A	717	VAL	0	-0.028	0.003	102.790	0.017	0.017	0.000	0.000	0.000	0.000
709	A	718	LEU	0	-0.028	-0.009	98.449	-0.001	-0.001	0.000	0.000	0.000	0.000
710	A	719	VAL	0	-0.006	-0.006	100.834	-0.012	-0.012	0.000	0.000	0.000	0.000
711	A	720	LEU	0	-0.011	0.001	95.943	0.034	0.034	0.000	0.000	0.000	0.000
712	A	721	PRO	0	0.039	0.010	95.162	-0.021	-0.021	0.000	0.000	0.000	0.000
713	A	722	PRO	0	-0.026	0.028	95.506	0.018	0.018	0.000	0.000	0.000	0.000
714	A	723	THR	0	-0.080	-0.043	89.679	0.033	0.033	0.000	0.000	0.000	0.000
715	A	724	SER	0	-0.033	-0.029	90.582	0.026	0.026	0.000	0.000	0.000	0.000
716	A	725	ALA	0	0.012	0.004	88.322	0.006	0.006	0.000	0.000	0.000	0.000
717	A	726	LEU	0	-0.020	0.003	90.312	-0.009	-0.009	0.000	0.000	0.000	0.000
718	A	727	TRP	0	0.015	-0.001	83.244	0.017	0.017	0.000	0.000	0.000	0.000
719	A	728	LEU	0	-0.006	-0.009	91.024	-0.032	-0.032	0.000	0.000	0.000	0.000
720	A	729	THR	0	0.048	0.028	90.441	0.035	0.035	0.000	0.000	0.000	0.000
721	A	730	PRO	0	-0.049	-0.008	93.438	-0.033	-0.033	0.000	0.000	0.000	0.000
722	A	731	ALA	0	-0.015	-0.006	95.523	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLU)