FMO DATABASE

FMODB ID: G58J1

Calculation Name: 4N5C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N5C

Chain ID: A

ChEMBL ID:

UniProt ID: P46951

Base Structure: X-ray

Registration Date: 2023-09-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	760
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-20047272.845567
FMO2-HF: Nuclear repulsion	19735568.382549
FMO2-HF: Total energy	-311704.463018
FMO2-MP2: Total energy	-312614.229359

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:14:SER)

Summations of interaction energy for fragment #1(A:14:SER)

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.
-13.494	-9.527	1.249	-2.156	-3.06	-0.004

Interaction energy analysis for fragmet #1(A:14:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.004

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	16	ILE	0	0.042	0.017	3.763	-2.762	-0.854	-0.013	-0.867	-1.027	0.002
4	A	17	ILE	0	0.031	0.009	2.430	-1.527	-0.260	1.242	-0.895	-1.615	-0.003
5	A	18	ASP	-1	-0.842	-0.914	3.440	-10.246	-9.454	0.020	-0.394	-0.418	-0.003
6	A	19	VAL	0	-0.037	-0.007	5.738	0.896	0.896	0.000	0.000	0.000	0.000
7	A	20	VAL	0	0.018	0.010	8.274	0.299	0.299	0.000	0.000	0.000	0.000
8	A	21	ASP	-1	-0.788	-0.894	6.729	-2.400	-2.400	0.000	0.000	0.000	0.000
9	A	22	GLN	0	0.010	0.014	9.086	0.276	0.276	0.000	0.000	0.000	0.000
10	A	23	ALA	0	-0.005	0.005	11.455	0.235	0.235	0.000	0.000	0.000	0.000
11	A	24	LEU	0	0.025	-0.005	11.293	0.181	0.181	0.000	0.000	0.000	0.000
12	A	25	ARG	1	0.921	0.956	10.270	1.651	1.651	0.000	0.000	0.000	0.000
13	A	26	ALA	0	0.038	0.013	14.741	0.119	0.119	0.000	0.000	0.000	0.000
14	A	27	ARG	1	0.801	0.907	16.912	0.503	0.503	0.000	0.000	0.000	0.000
15	A	28	LEU	0	-0.061	-0.025	16.011	0.072	0.072	0.000	0.000	0.000	0.000
16	A	29	LEU	0	-0.037	-0.013	18.448	0.055	0.055	0.000	0.000	0.000	0.000
17	A	30	GLY	0	-0.037	-0.016	21.188	0.045	0.045	0.000	0.000	0.000	0.000
18	A	31	GLY	0	-0.034	-0.004	20.710	0.030	0.030	0.000	0.000	0.000	0.000
19	A	32	SER	0	0.003	-0.021	21.774	0.018	0.018	0.000	0.000	0.000	0.000
20	A	33	THR	0	-0.025	-0.013	20.861	0.032	0.032	0.000	0.000	0.000	0.000
21	A	34	PHE	0	-0.045	-0.016	17.079	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	35	ASN	0	-0.006	-0.011	16.354	0.055	0.055	0.000	0.000	0.000	0.000
23	A	36	SER	0	-0.023	-0.063	13.014	-0.105	-0.105	0.000	0.000	0.000	0.000
24	A	37	GLY	0	-0.024	0.001	11.523	-0.115	-0.115	0.000	0.000	0.000	0.000
25	A	38	PHE	0	-0.005	-0.007	9.775	0.082	0.082	0.000	0.000	0.000	0.000
26	A	39	ASP	-1	-0.829	-0.905	14.807	-0.185	-0.185	0.000	0.000	0.000	0.000
27	A	40	SER	0	0.036	0.004	17.560	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	41	LEU	0	-0.016	-0.010	13.210	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	42	ASP	-1	-0.712	-0.834	16.859	-0.482	-0.482	0.000	0.000	0.000	0.000
30	A	43	SER	0	0.004	0.000	18.800	0.009	0.009	0.000	0.000	0.000	0.000
31	A	44	VAL	0	-0.040	-0.027	19.277	0.009	0.009	0.000	0.000	0.000	0.000
32	A	45	LEU	0	-0.001	0.005	16.116	0.004	0.004	0.000	0.000	0.000	0.000
33	A	46	ASN	0	0.001	0.006	20.755	0.025	0.025	0.000	0.000	0.000	0.000
34	A	47	LEU	0	-0.002	-0.001	23.601	0.011	0.011	0.000	0.000	0.000	0.000
35	A	48	GLN	0	0.048	0.020	21.066	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	49	PHE	0	0.008	0.019	23.621	0.006	0.006	0.000	0.000	0.000	0.000
37	A	50	ARG	1	0.827	0.872	25.294	0.197	0.197	0.000	0.000	0.000	0.000
38	A	51	LEU	0	-0.032	-0.012	27.810	0.015	0.015	0.000	0.000	0.000	0.000
39	A	52	HIS	0	0.009	-0.001	23.756	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	53	TYR	0	-0.004	0.012	28.507	0.011	0.011	0.000	0.000	0.000	0.000
41	A	54	HIS	0	-0.069	-0.067	30.612	0.018	0.018	0.000	0.000	0.000	0.000
42	A	55	VAL	0	-0.065	-0.036	31.135	0.009	0.009	0.000	0.000	0.000	0.000
43	A	56	ILE	0	-0.009	0.005	28.184	0.005	0.005	0.000	0.000	0.000	0.000
44	A	57	GLY	0	0.004	0.026	31.688	0.004	0.004	0.000	0.000	0.000	0.000
45	A	58	SER	0	-0.065	-0.030	34.291	0.010	0.010	0.000	0.000	0.000	0.000
46	A	59	ASN	0	0.014	-0.012	36.269	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	60	GLY	0	-0.001	-0.001	37.592	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	61	PRO	0	0.029	0.041	35.251	0.002	0.002	0.000	0.000	0.000	0.000
49	A	62	ALA	0	0.056	0.017	37.754	0.007	0.007	0.000	0.000	0.000	0.000
50	A	63	LYS	1	1.024	0.988	39.696	0.079	0.079	0.000	0.000	0.000	0.000
51	A	64	PRO	0	0.028	0.024	40.752	0.001	0.001	0.000	0.000	0.000	0.000
52	A	65	VAL	0	0.042	0.024	35.233	0.001	0.001	0.000	0.000	0.000	0.000
53	A	66	CYS	0	-0.037	-0.021	35.850	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	67	ASP	-1	-0.833	-0.898	36.327	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	68	VAL	0	-0.020	-0.008	34.977	0.002	0.002	0.000	0.000	0.000	0.000
56	A	69	LEU	0	0.081	0.043	30.628	0.000	0.000	0.000	0.000	0.000	0.000
57	A	70	LEU	0	-0.025	0.021	31.710	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	71	LYS	1	0.871	0.919	33.051	0.083	0.083	0.000	0.000	0.000	0.000
59	A	72	GLU	-1	-0.769	-0.835	28.771	-0.152	-0.152	0.000	0.000	0.000	0.000
60	A	73	SER	0	0.015	-0.013	28.495	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	74	GLN	0	-0.055	-0.026	28.772	0.007	0.007	0.000	0.000	0.000	0.000
62	A	75	ASN	0	-0.072	-0.042	30.480	0.013	0.013	0.000	0.000	0.000	0.000
63	A	76	LEU	0	0.033	0.038	23.673	0.009	0.009	0.000	0.000	0.000	0.000
64	A	77	GLU	-1	-0.926	-0.983	25.800	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	78	LYS	1	0.957	0.973	26.661	0.062	0.062	0.000	0.000	0.000	0.000
66	A	79	ASN	0	-0.085	-0.055	27.759	0.020	0.020	0.000	0.000	0.000	0.000
67	A	80	MET	0	-0.010	0.003	22.349	0.004	0.004	0.000	0.000	0.000	0.000
68	A	81	SER	0	-0.027	-0.004	23.177	0.014	0.014	0.000	0.000	0.000	0.000
69	A	82	MET	0	-0.068	-0.028	24.699	0.014	0.014	0.000	0.000	0.000	0.000
70	A	83	MET	0	-0.031	-0.005	21.109	0.013	0.013	0.000	0.000	0.000	0.000
71	A	84	GLU	-1	-0.904	-0.963	20.488	0.103	0.103	0.000	0.000	0.000	0.000
72	A	85	GLU	-1	-0.899	-0.942	16.432	0.043	0.043	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.029	-0.027	15.258	0.013	0.013	0.000	0.000	0.000	0.000
74	A	87	ASN	0	-0.051	-0.012	15.070	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	88	ASP	-1	-0.940	-0.971	13.311	0.426	0.426	0.000	0.000	0.000	0.000
76	A	89	TYR	0	-0.073	-0.040	7.098	0.232	0.232	0.000	0.000	0.000	0.000
77	A	90	PRO	0	0.043	0.008	12.298	-0.105	-0.105	0.000	0.000	0.000	0.000
78	A	91	GLU	-1	-1.018	-1.004	8.264	-0.135	-0.135	0.000	0.000	0.000	0.000
79	A	92	ILE	0	0.014	0.001	8.620	-0.094	-0.094	0.000	0.000	0.000	0.000
80	A	93	THR	0	0.029	0.023	12.742	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	94	LYS	1	0.955	0.977	16.012	0.084	0.084	0.000	0.000	0.000	0.000
82	A	95	LEU	0	-0.005	0.000	13.181	0.002	0.002	0.000	0.000	0.000	0.000
83	A	96	VAL	0	0.042	0.014	16.090	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.906	-0.959	18.360	-0.098	-0.098	0.000	0.000	0.000	0.000
85	A	98	LYS	1	0.797	0.886	16.814	0.378	0.378	0.000	0.000	0.000	0.000
86	A	99	ILE	0	0.001	0.011	17.451	0.017	0.017	0.000	0.000	0.000	0.000
87	A	100	LEU	0	0.037	0.031	21.722	0.017	0.017	0.000	0.000	0.000	0.000
88	A	101	PHE	0	0.007	-0.016	24.208	0.019	0.019	0.000	0.000	0.000	0.000
89	A	102	ASN	0	-0.004	-0.003	24.347	0.033	0.033	0.000	0.000	0.000	0.000
90	A	103	CYS	0	-0.037	-0.017	24.936	0.008	0.008	0.000	0.000	0.000	0.000
91	A	104	LEU	0	-0.012	-0.008	27.837	0.015	0.015	0.000	0.000	0.000	0.000
92	A	105	GLY	0	-0.003	-0.004	29.582	0.013	0.013	0.000	0.000	0.000	0.000
93	A	106	ILE	0	-0.007	0.004	28.864	0.012	0.012	0.000	0.000	0.000	0.000
94	A	107	LEU	0	0.025	0.010	31.166	0.012	0.012	0.000	0.000	0.000	0.000
95	A	108	PHE	0	-0.017	-0.022	33.174	0.011	0.011	0.000	0.000	0.000	0.000
96	A	109	PHE	0	-0.009	-0.003	34.960	0.009	0.009	0.000	0.000	0.000	0.000
97	A	110	HIS	0	-0.010	-0.013	34.481	0.013	0.013	0.000	0.000	0.000	0.000
98	A	111	ARG	1	0.765	0.875	37.617	0.096	0.096	0.000	0.000	0.000	0.000
99	A	112	GLY	0	-0.004	0.012	39.804	0.006	0.006	0.000	0.000	0.000	0.000
100	A	113	GLN	0	-0.067	-0.031	38.907	0.004	0.004	0.000	0.000	0.000	0.000
101	A	114	PHE	0	0.100	0.031	38.478	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	115	GLN	0	0.010	0.006	37.900	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	116	GLU	-1	-0.821	-0.890	35.309	-0.075	-0.075	0.000	0.000	0.000	0.000
104	A	117	SER	0	0.002	0.000	33.988	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	118	GLN	0	0.058	0.018	32.964	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	119	ARG	1	0.820	0.899	33.090	0.061	0.061	0.000	0.000	0.000	0.000
107	A	120	CYS	0	-0.034	-0.002	29.792	0.000	0.000	0.000	0.000	0.000	0.000
108	A	121	LEU	0	0.052	0.026	28.562	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	122	LEU	0	-0.007	-0.010	28.344	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	123	HIS	0	-0.071	-0.015	26.065	0.010	0.010	0.000	0.000	0.000	0.000
111	A	124	SER	0	0.051	0.013	24.289	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	125	LEU	0	0.004	0.009	23.773	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	126	LYS	1	0.903	0.941	24.745	0.077	0.077	0.000	0.000	0.000	0.000
114	A	127	ILE	0	0.004	0.006	20.194	0.006	0.006	0.000	0.000	0.000	0.000
115	A	128	HIS	0	-0.036	-0.012	19.888	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	129	ASN	0	-0.008	0.000	20.354	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	130	ASN	0	-0.047	0.004	21.109	0.014	0.014	0.000	0.000	0.000	0.000
118	A	131	THR	0	0.019	-0.002	15.124	0.004	0.004	0.000	0.000	0.000	0.000
119	A	132	ALA	0	0.006	-0.002	13.802	0.003	0.003	0.000	0.000	0.000	0.000
120	A	133	SER	0	-0.045	-0.008	11.760	-0.064	-0.064	0.000	0.000	0.000	0.000
121	A	134	GLN	0	0.069	0.038	7.566	0.035	0.035	0.000	0.000	0.000	0.000
122	A	135	LYS	1	0.875	0.937	8.389	0.303	0.303	0.000	0.000	0.000	0.000
123	A	136	THR	0	0.015	-0.008	5.329	0.245	0.245	0.000	0.000	0.000	0.000
124	A	137	ALA	0	0.093	0.035	8.316	0.207	0.207	0.000	0.000	0.000	0.000
125	A	138	LEU	0	-0.011	-0.002	9.729	0.228	0.228	0.000	0.000	0.000	0.000
126	A	139	MET	0	0.057	0.032	9.364	0.317	0.317	0.000	0.000	0.000	0.000
127	A	140	GLU	-1	-0.952	-0.958	11.282	-0.383	-0.383	0.000	0.000	0.000	0.000
128	A	141	GLN	0	0.019	0.018	13.765	0.187	0.187	0.000	0.000	0.000	0.000
129	A	142	TYR	0	0.063	0.008	14.450	0.111	0.111	0.000	0.000	0.000	0.000
130	A	143	ASP	-1	-0.786	-0.900	15.279	-0.350	-0.350	0.000	0.000	0.000	0.000
131	A	144	ARG	1	0.825	0.885	17.121	0.483	0.483	0.000	0.000	0.000	0.000
132	A	145	TYR	0	-0.042	-0.047	19.058	0.053	0.053	0.000	0.000	0.000	0.000
133	A	146	LEU	0	-0.020	0.006	18.149	0.053	0.053	0.000	0.000	0.000	0.000
134	A	147	ILE	0	-0.009	-0.003	21.338	0.048	0.048	0.000	0.000	0.000	0.000
135	A	148	VAL	0	0.024	0.008	23.291	0.035	0.035	0.000	0.000	0.000	0.000
136	A	149	GLU	-1	-0.764	-0.839	24.656	-0.263	-0.263	0.000	0.000	0.000	0.000
137	A	150	ASN	0	-0.061	-0.034	25.472	0.037	0.037	0.000	0.000	0.000	0.000
138	A	151	LEU	0	-0.020	0.004	27.283	0.021	0.021	0.000	0.000	0.000	0.000
139	A	152	TYR	0	0.030	0.010	29.118	0.023	0.023	0.000	0.000	0.000	0.000
140	A	153	TYR	0	0.062	0.008	30.056	0.021	0.021	0.000	0.000	0.000	0.000
141	A	154	ARG	1	0.758	0.835	28.086	0.177	0.177	0.000	0.000	0.000	0.000
142	A	155	GLY	0	-0.041	-0.018	33.083	0.011	0.011	0.000	0.000	0.000	0.000
143	A	156	LEU	0	-0.046	-0.028	34.158	0.009	0.009	0.000	0.000	0.000	0.000
144	A	157	VAL	0	-0.063	-0.017	35.433	0.009	0.009	0.000	0.000	0.000	0.000
145	A	158	SER	0	-0.056	-0.021	37.879	0.007	0.007	0.000	0.000	0.000	0.000
146	A	159	GLN	0	0.007	-0.008	40.453	0.000	0.000	0.000	0.000	0.000	0.000
147	A	160	ASP	-1	-0.918	-0.938	43.068	-0.078	-0.078	0.000	0.000	0.000	0.000
148	A	161	ILE	0	0.009	-0.013	42.049	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	162	ASN	0	0.033	0.003	41.612	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	163	ILE	0	0.030	0.031	39.185	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	164	MET	0	0.020	0.030	37.064	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	165	GLN	0	0.000	-0.007	36.917	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	166	ASN	0	-0.064	-0.044	37.430	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	167	VAL	0	-0.018	-0.005	33.239	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	168	PHE	0	0.009	0.004	32.950	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	169	TYR	0	-0.007	-0.006	32.630	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	170	LYS	1	0.948	0.958	32.823	0.090	0.090	0.000	0.000	0.000	0.000
158	A	171	GLU	-1	-0.747	-0.837	29.318	-0.161	-0.161	0.000	0.000	0.000	0.000
159	A	172	LEU	0	0.007	0.008	27.388	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	173	LEU	0	-0.029	-0.025	27.877	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	174	ALA	0	-0.078	-0.020	27.589	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	175	HIS	0	-0.021	-0.012	23.701	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	176	VAL	0	-0.018	-0.008	22.809	-0.038	-0.038	0.000	0.000	0.000	0.000
164	A	177	ASP	-1	-0.858	-0.896	22.653	-0.256	-0.256	0.000	0.000	0.000	0.000
165	A	178	THR	0	-0.001	-0.021	22.475	0.018	0.018	0.000	0.000	0.000	0.000
166	A	179	ILE	0	-0.067	-0.040	24.404	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	180	PRO	0	-0.052	-0.001	21.887	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	181	PRO	0	0.061	0.016	18.236	0.023	0.023	0.000	0.000	0.000	0.000
169	A	182	GLU	-1	-0.858	-0.943	21.463	-0.318	-0.318	0.000	0.000	0.000	0.000
170	A	183	SER	0	-0.010	-0.016	18.854	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	184	ASN	0	-0.057	-0.033	19.229	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	185	GLY	0	0.085	0.027	20.611	0.043	0.043	0.000	0.000	0.000	0.000
173	A	186	LEU	0	0.016	0.012	20.972	0.038	0.038	0.000	0.000	0.000	0.000
174	A	187	LEU	0	0.001	-0.001	20.500	0.036	0.036	0.000	0.000	0.000	0.000
175	A	188	PHE	0	0.004	0.001	23.658	0.041	0.041	0.000	0.000	0.000	0.000
176	A	189	GLU	-1	-0.812	-0.889	26.363	-0.216	-0.216	0.000	0.000	0.000	0.000
177	A	190	TYR	0	-0.043	-0.042	25.613	0.037	0.037	0.000	0.000	0.000	0.000
178	A	191	ILE	0	0.010	0.014	25.988	0.022	0.022	0.000	0.000	0.000	0.000
179	A	192	SER	0	-0.025	-0.014	29.170	0.025	0.025	0.000	0.000	0.000	0.000
180	A	193	LEU	0	0.028	0.028	30.880	0.021	0.021	0.000	0.000	0.000	0.000
181	A	194	ILE	0	-0.014	-0.007	29.524	0.018	0.018	0.000	0.000	0.000	0.000
182	A	195	VAL	0	-0.004	-0.010	32.850	0.015	0.015	0.000	0.000	0.000	0.000
183	A	196	ALA	0	-0.018	-0.006	35.179	0.013	0.013	0.000	0.000	0.000	0.000
184	A	197	LYS	1	0.832	0.915	36.762	0.154	0.154	0.000	0.000	0.000	0.000
185	A	198	LEU	0	-0.030	0.017	35.276	0.010	0.010	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.908	0.954	39.127	0.097	0.097	0.000	0.000	0.000	0.000
187	A	200	PHE	0	0.055	0.017	37.598	0.004	0.004	0.000	0.000	0.000	0.000
188	A	201	ASN	0	-0.066	-0.016	43.251	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	202	GLN	0	-0.025	-0.034	44.164	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	203	ILE	0	0.028	0.003	39.065	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	204	GLN	0	0.010	0.007	40.978	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	205	ASP	-1	-0.707	-0.849	42.860	-0.094	-0.094	0.000	0.000	0.000	0.000
193	A	206	LEU	0	-0.037	0.001	36.387	0.000	0.000	0.000	0.000	0.000	0.000
194	A	207	ALA	0	0.021	0.004	37.970	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.944	-0.966	39.058	-0.083	-0.083	0.000	0.000	0.000	0.000
196	A	209	ASN	0	-0.110	-0.063	39.586	0.002	0.002	0.000	0.000	0.000	0.000
197	A	210	PHE	0	0.003	-0.005	32.647	0.000	0.000	0.000	0.000	0.000	0.000
198	A	211	LYS	1	0.880	0.953	35.589	0.086	0.086	0.000	0.000	0.000	0.000
199	A	212	THR	0	0.008	0.019	32.831	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	213	THR	0	0.003	-0.009	35.791	0.004	0.004	0.000	0.000	0.000	0.000
201	A	214	VAL	0	0.021	-0.001	36.539	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	215	GLU	-1	-0.868	-0.941	36.608	-0.113	-0.113	0.000	0.000	0.000	0.000
203	A	216	ASN	0	0.001	0.009	30.194	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	217	PRO	0	0.083	0.030	29.972	0.003	0.003	0.000	0.000	0.000	0.000
205	A	218	PHE	0	0.099	0.047	27.131	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	219	ILE	0	0.001	0.000	30.385	0.001	0.001	0.000	0.000	0.000	0.000
207	A	220	LEU	0	-0.021	-0.012	33.864	0.005	0.005	0.000	0.000	0.000	0.000
208	A	221	PHE	0	0.025	0.017	27.943	0.005	0.005	0.000	0.000	0.000	0.000
209	A	222	LEU	0	0.019	0.018	30.352	0.002	0.002	0.000	0.000	0.000	0.000
210	A	223	TYR	0	-0.010	-0.010	33.634	0.008	0.008	0.000	0.000	0.000	0.000
211	A	224	MET	0	-0.023	-0.009	35.013	0.010	0.010	0.000	0.000	0.000	0.000
212	A	225	ILE	0	0.019	0.021	30.465	0.002	0.002	0.000	0.000	0.000	0.000
213	A	226	LYS	1	0.852	0.940	35.113	0.140	0.140	0.000	0.000	0.000	0.000
214	A	227	LYS	1	0.814	0.910	38.261	0.130	0.130	0.000	0.000	0.000	0.000
215	A	228	PHE	0	-0.003	-0.004	35.267	0.005	0.005	0.000	0.000	0.000	0.000
216	A	229	GLN	0	-0.042	-0.032	35.050	0.009	0.009	0.000	0.000	0.000	0.000
217	A	230	SER	0	-0.098	-0.038	39.197	0.007	0.007	0.000	0.000	0.000	0.000
218	A	231	PRO	0	0.062	0.047	42.640	0.003	0.003	0.000	0.000	0.000	0.000
219	A	232	LEU	0	0.000	-0.026	44.841	0.005	0.005	0.000	0.000	0.000	0.000
220	A	233	LYS	1	0.945	0.980	46.953	0.105	0.105	0.000	0.000	0.000	0.000
221	A	234	LYS	1	0.890	0.938	46.608	0.101	0.101	0.000	0.000	0.000	0.000
222	A	235	HIS	0	-0.023	-0.026	45.357	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	236	ILE	0	0.011	0.022	45.672	0.004	0.004	0.000	0.000	0.000	0.000
224	A	237	ASP	-1	-0.841	-0.919	46.293	-0.105	-0.105	0.000	0.000	0.000	0.000
225	A	238	ASN	0	-0.004	-0.009	43.550	0.007	0.007	0.000	0.000	0.000	0.000
226	A	239	ASP	-1	-0.704	-0.814	43.316	-0.117	-0.117	0.000	0.000	0.000	0.000
227	A	240	ASP	-1	-0.795	-0.908	43.744	-0.088	-0.088	0.000	0.000	0.000	0.000
228	A	241	LEU	0	-0.076	-0.027	42.840	0.001	0.001	0.000	0.000	0.000	0.000
229	A	242	TYR	0	0.033	0.012	39.488	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	243	LEU	0	0.054	0.038	39.929	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	244	LYS	1	0.843	0.914	41.690	0.084	0.084	0.000	0.000	0.000	0.000
232	A	245	PHE	0	0.006	-0.004	38.164	0.001	0.001	0.000	0.000	0.000	0.000
233	A	246	GLY	0	0.065	0.028	37.137	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	247	GLN	0	0.003	-0.015	37.915	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	248	ASN	0	-0.071	-0.041	39.422	0.006	0.006	0.000	0.000	0.000	0.000
236	A	249	VAL	0	-0.029	-0.017	33.198	0.004	0.004	0.000	0.000	0.000	0.000
237	A	250	LEU	0	0.029	0.028	35.109	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	251	LEU	0	-0.082	-0.033	37.113	0.003	0.003	0.000	0.000	0.000	0.000
239	A	252	LYS	1	0.856	0.938	35.352	0.114	0.114	0.000	0.000	0.000	0.000
240	A	253	ALA	0	0.064	0.071	32.754	0.000	0.000	0.000	0.000	0.000	0.000
241	A	254	LYS	1	0.922	0.948	32.494	0.083	0.083	0.000	0.000	0.000	0.000
242	A	255	PHE	0	0.006	0.004	30.612	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	256	PRO	0	-0.006	0.017	26.556	0.010	0.010	0.000	0.000	0.000	0.000
244	A	257	THR	0	-0.059	-0.063	28.423	0.008	0.008	0.000	0.000	0.000	0.000
245	A	258	ALA	0	-0.005	-0.024	26.281	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	259	SER	0	-0.068	-0.024	23.492	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	260	GLU	-1	-0.857	-0.895	23.592	-0.088	-0.088	0.000	0.000	0.000	0.000
248	A	261	THR	0	0.024	0.015	20.224	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	262	ASN	0	0.006	-0.011	23.390	0.034	0.034	0.000	0.000	0.000	0.000
250	A	263	ASP	-1	-0.834	-0.919	25.434	-0.162	-0.162	0.000	0.000	0.000	0.000
251	A	264	GLU	-1	-0.882	-0.946	22.821	-0.234	-0.234	0.000	0.000	0.000	0.000
252	A	265	ALA	0	-0.029	-0.011	26.414	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	266	LEU	0	0.018	-0.012	29.774	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	267	GLU	-1	-0.836	-0.896	24.483	-0.261	-0.261	0.000	0.000	0.000	0.000
255	A	268	HIS	0	-0.004	0.013	26.096	-0.026	-0.026	0.000	0.000	0.000	0.000
256	A	269	PHE	0	-0.028	-0.024	27.561	0.000	0.000	0.000	0.000	0.000	0.000
257	A	270	ASN	0	0.039	-0.008	29.821	0.010	0.010	0.000	0.000	0.000	0.000
258	A	271	VAL	0	0.058	0.050	25.753	0.003	0.003	0.000	0.000	0.000	0.000
259	A	272	PHE	0	-0.029	-0.013	29.144	0.006	0.006	0.000	0.000	0.000	0.000
260	A	273	LEU	0	-0.022	-0.010	31.817	0.009	0.009	0.000	0.000	0.000	0.000
261	A	274	GLN	0	-0.023	-0.005	27.393	0.002	0.002	0.000	0.000	0.000	0.000
262	A	275	TYR	0	-0.004	-0.009	27.581	0.013	0.013	0.000	0.000	0.000	0.000
263	A	276	TYR	0	-0.098	-0.076	33.483	0.011	0.011	0.000	0.000	0.000	0.000
264	A	277	PHE	0	0.066	0.016	35.996	0.009	0.009	0.000	0.000	0.000	0.000
265	A	278	LYS	1	0.856	0.932	32.528	0.228	0.228	0.000	0.000	0.000	0.000
266	A	279	PHE	0	-0.023	-0.017	36.899	0.010	0.010	0.000	0.000	0.000	0.000
267	A	280	THR	0	-0.045	-0.056	39.135	0.005	0.005	0.000	0.000	0.000	0.000
268	A	281	HIS	0	-0.029	0.008	39.783	0.001	0.001	0.000	0.000	0.000	0.000
269	A	282	ILE	0	-0.009	-0.013	37.276	0.005	0.005	0.000	0.000	0.000	0.000
270	A	283	LYS	1	0.838	0.928	41.701	0.115	0.115	0.000	0.000	0.000	0.000
271	A	284	LYS	1	0.950	0.978	44.282	0.120	0.120	0.000	0.000	0.000	0.000
272	A	285	ILE	0	-0.057	-0.006	44.081	0.006	0.006	0.000	0.000	0.000	0.000
273	A	286	LYS	1	0.952	0.965	46.017	0.081	0.081	0.000	0.000	0.000	0.000
274	A	287	VAL	0	0.036	0.031	42.253	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	288	ASN	0	-0.003	0.023	45.535	0.006	0.006	0.000	0.000	0.000	0.000
276	A	289	PRO	0	0.051	0.002	45.425	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	290	SER	0	-0.027	-0.024	46.030	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	291	TRP	0	-0.003	-0.027	38.534	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	292	TYR	0	-0.003	0.005	41.251	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	293	ASN	0	0.004	-0.010	41.305	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	294	PHE	0	0.042	0.029	35.121	0.000	0.000	0.000	0.000	0.000	0.000
282	A	295	ILE	0	0.039	0.023	34.304	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	296	ILE	0	0.041	0.019	36.506	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	297	SER	0	0.014	0.007	37.464	0.000	0.000	0.000	0.000	0.000	0.000
285	A	298	SER	0	-0.083	-0.039	33.646	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	299	MET	0	-0.048	-0.008	32.789	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	300	GLU	-1	-0.927	-0.942	33.727	-0.100	-0.100	0.000	0.000	0.000	0.000
288	A	301	LYS	1	0.720	0.836	33.613	0.105	0.105	0.000	0.000	0.000	0.000
289	A	302	THR	0	0.006	-0.021	27.950	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	303	PHE	0	-0.024	-0.005	24.881	0.006	0.006	0.000	0.000	0.000	0.000
291	A	304	GLN	0	-0.034	-0.011	23.208	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	305	SER	0	0.049	0.008	24.532	-0.022	-0.022	0.000	0.000	0.000	0.000
293	A	306	ILE	0	0.036	0.019	21.256	0.015	0.015	0.000	0.000	0.000	0.000
294	A	307	GLU	-1	-0.748	-0.854	23.652	-0.337	-0.337	0.000	0.000	0.000	0.000
295	A	308	VAL	0	0.004	0.017	27.079	0.016	0.016	0.000	0.000	0.000	0.000
296	A	309	SER	0	-0.039	-0.025	28.496	0.019	0.019	0.000	0.000	0.000	0.000
297	A	310	LYS	1	0.858	0.948	27.622	0.309	0.309	0.000	0.000	0.000	0.000
298	A	311	THR	0	-0.036	-0.057	30.501	0.011	0.011	0.000	0.000	0.000	0.000
299	A	312	ALA	0	0.007	0.004	32.808	0.012	0.012	0.000	0.000	0.000	0.000
300	A	313	MET	0	-0.034	0.016	32.491	0.009	0.009	0.000	0.000	0.000	0.000
301	A	314	PHE	0	-0.008	0.000	31.452	0.009	0.009	0.000	0.000	0.000	0.000
302	A	315	LEU	0	-0.006	0.012	36.427	0.010	0.010	0.000	0.000	0.000	0.000
303	A	316	PHE	0	0.007	-0.003	37.606	0.012	0.012	0.000	0.000	0.000	0.000
304	A	317	GLN	0	0.013	0.014	39.253	0.004	0.004	0.000	0.000	0.000	0.000
305	A	318	ASN	0	-0.034	-0.018	39.694	0.011	0.011	0.000	0.000	0.000	0.000
306	A	319	LEU	0	-0.011	-0.007	42.037	0.007	0.007	0.000	0.000	0.000	0.000
307	A	320	SER	0	-0.065	-0.027	43.887	0.007	0.007	0.000	0.000	0.000	0.000
308	A	321	ASP	-1	-0.805	-0.910	44.331	-0.114	-0.114	0.000	0.000	0.000	0.000
309	A	322	ASN	0	-0.060	-0.039	46.270	0.004	0.004	0.000	0.000	0.000	0.000
310	A	323	SER	0	-0.044	-0.003	48.783	0.006	0.006	0.000	0.000	0.000	0.000
311	A	324	ASN	0	-0.033	-0.037	50.749	0.001	0.001	0.000	0.000	0.000	0.000
312	A	325	ASP	-1	-0.835	-0.902	53.098	-0.073	-0.073	0.000	0.000	0.000	0.000
313	A	326	GLU	-1	-0.707	-0.857	52.195	-0.088	-0.088	0.000	0.000	0.000	0.000
314	A	327	ILE	0	0.008	0.007	51.081	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	328	LYS	1	0.882	0.943	49.102	0.072	0.072	0.000	0.000	0.000	0.000
316	A	329	LYS	1	0.900	0.989	47.504	0.090	0.090	0.000	0.000	0.000	0.000
317	A	330	LYS	1	0.900	0.927	46.470	0.077	0.077	0.000	0.000	0.000	0.000
318	A	331	THR	0	-0.046	-0.030	45.075	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	332	PHE	0	-0.017	-0.012	43.189	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	333	LYS	1	0.866	0.929	40.702	0.128	0.128	0.000	0.000	0.000	0.000
321	A	334	ARG	1	0.968	0.981	40.836	0.099	0.099	0.000	0.000	0.000	0.000
322	A	335	GLU	-1	-0.901	-0.957	39.412	-0.127	-0.127	0.000	0.000	0.000	0.000
323	A	336	SER	0	-0.060	-0.034	37.446	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	337	ILE	0	0.004	0.002	35.971	-0.012	-0.012	0.000	0.000	0.000	0.000
325	A	338	LEU	0	-0.016	-0.003	35.182	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	339	ASN	0	-0.010	-0.019	32.747	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	340	PHE	0	0.034	0.019	30.270	-0.015	-0.015	0.000	0.000	0.000	0.000
328	A	341	VAL	0	0.043	0.013	30.342	-0.017	-0.017	0.000	0.000	0.000	0.000
329	A	342	ASN	0	-0.056	-0.028	29.521	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	343	PHE	0	0.045	0.018	25.825	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	344	VAL	0	-0.001	0.010	25.634	-0.028	-0.028	0.000	0.000	0.000	0.000
332	A	345	LYS	1	0.918	0.967	24.815	0.165	0.165	0.000	0.000	0.000	0.000
333	A	346	TYR	0	-0.060	-0.041	23.804	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	347	ASN	0	0.018	0.004	21.000	-0.035	-0.035	0.000	0.000	0.000	0.000
335	A	348	ASP	-1	-0.883	-0.936	19.993	-0.396	-0.396	0.000	0.000	0.000	0.000
336	A	349	LYS	1	0.880	0.929	19.658	0.200	0.200	0.000	0.000	0.000	0.000
337	A	350	TYR	0	-0.092	-0.069	13.943	0.049	0.049	0.000	0.000	0.000	0.000
338	A	351	TYR	0	-0.025	-0.020	15.420	-0.021	-0.021	0.000	0.000	0.000	0.000
339	A	352	GLN	0	-0.040	-0.001	15.128	-0.042	-0.042	0.000	0.000	0.000	0.000
340	A	353	LEU	0	-0.056	-0.043	14.344	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	354	HIS	0	-0.087	-0.032	12.798	0.079	0.079	0.000	0.000	0.000	0.000
342	A	355	ASP	-1	-0.849	-0.898	10.281	-1.400	-1.400	0.000	0.000	0.000	0.000
343	A	356	ASN	0	0.003	0.012	8.566	0.333	0.333	0.000	0.000	0.000	0.000
344	A	357	SER	0	0.002	0.000	11.705	-0.040	-0.040	0.000	0.000	0.000	0.000
345	A	358	HIS	0	0.043	0.008	13.234	0.089	0.089	0.000	0.000	0.000	0.000
346	A	359	ARG	1	0.831	0.916	15.959	0.414	0.414	0.000	0.000	0.000	0.000
347	A	360	ASP	-1	-0.783	-0.912	17.439	-0.487	-0.487	0.000	0.000	0.000	0.000
348	A	361	ILE	0	0.041	0.023	19.864	0.050	0.050	0.000	0.000	0.000	0.000
349	A	362	ILE	0	0.015	0.021	21.656	0.041	0.041	0.000	0.000	0.000	0.000
350	A	363	SER	0	0.020	0.015	23.747	0.046	0.046	0.000	0.000	0.000	0.000
351	A	364	PHE	0	0.012	-0.005	23.348	0.030	0.030	0.000	0.000	0.000	0.000
352	A	365	ILE	0	0.052	0.016	25.140	0.032	0.032	0.000	0.000	0.000	0.000
353	A	366	ASP	-1	-0.763	-0.858	27.702	-0.218	-0.218	0.000	0.000	0.000	0.000
354	A	367	ALA	0	-0.014	-0.002	28.735	0.023	0.023	0.000	0.000	0.000	0.000
355	A	368	TYR	0	0.001	-0.012	27.185	0.017	0.017	0.000	0.000	0.000	0.000
356	A	369	SER	0	0.000	-0.020	31.356	0.018	0.018	0.000	0.000	0.000	0.000
357	A	370	PHE	0	0.008	0.005	33.386	0.016	0.016	0.000	0.000	0.000	0.000
358	A	371	ILE	0	0.008	0.006	33.732	0.016	0.016	0.000	0.000	0.000	0.000
359	A	372	LEU	0	-0.003	0.014	34.191	0.012	0.012	0.000	0.000	0.000	0.000
360	A	373	GLN	0	-0.055	-0.023	37.278	0.007	0.007	0.000	0.000	0.000	0.000
361	A	374	ASN	0	-0.076	-0.047	38.542	0.016	0.016	0.000	0.000	0.000	0.000
362	A	375	SER	0	-0.067	-0.034	39.004	0.007	0.007	0.000	0.000	0.000	0.000
363	A	376	SER	0	-0.010	-0.009	41.664	0.000	0.000	0.000	0.000	0.000	0.000
364	A	377	LYS	1	0.929	0.928	42.693	0.115	0.115	0.000	0.000	0.000	0.000
365	A	378	THR	0	-0.051	-0.025	43.831	0.001	0.001	0.000	0.000	0.000	0.000
366	A	379	ASP	-1	-0.817	-0.894	42.112	-0.117	-0.117	0.000	0.000	0.000	0.000
367	A	380	SER	0	-0.038	-0.025	40.663	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	381	ILE	0	-0.080	-0.040	38.839	0.006	0.006	0.000	0.000	0.000	0.000
369	A	382	GLU	-1	-0.899	-0.949	40.259	-0.102	-0.102	0.000	0.000	0.000	0.000
370	A	383	ASN	0	-0.032	-0.029	37.850	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	384	VAL	0	-0.063	-0.025	35.077	-0.007	-0.007	0.000	0.000	0.000	0.000
372	A	385	PHE	0	0.010	0.004	34.641	-0.011	-0.011	0.000	0.000	0.000	0.000
373	A	386	ASP	-1	-0.729	-0.860	36.000	-0.131	-0.131	0.000	0.000	0.000	0.000
374	A	387	TYR	0	0.015	0.036	36.424	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	388	ASP	-1	-0.744	-0.872	37.256	-0.136	-0.136	0.000	0.000	0.000	0.000
376	A	389	ASN	0	-0.054	-0.042	34.122	-0.016	-0.016	0.000	0.000	0.000	0.000
377	A	390	THR	0	-0.027	-0.010	32.653	-0.019	-0.019	0.000	0.000	0.000	0.000
378	A	391	VAL	0	0.022	0.011	32.834	-0.015	-0.015	0.000	0.000	0.000	0.000
379	A	392	SER	0	-0.035	-0.024	33.699	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	393	THR	0	-0.017	-0.008	28.046	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	394	PHE	0	0.006	0.011	28.864	-0.023	-0.023	0.000	0.000	0.000	0.000
382	A	395	ALA	0	0.012	0.009	29.729	-0.017	-0.017	0.000	0.000	0.000	0.000
383	A	396	THR	0	-0.042	-0.034	26.718	-0.009	-0.009	0.000	0.000	0.000	0.000
384	A	397	SER	0	-0.041	-0.023	25.266	-0.026	-0.026	0.000	0.000	0.000	0.000
385	A	398	LEU	0	0.037	0.018	25.278	-0.032	-0.032	0.000	0.000	0.000	0.000
386	A	399	ASN	0	-0.019	-0.011	26.757	-0.026	-0.026	0.000	0.000	0.000	0.000
387	A	400	SER	0	-0.004	-0.005	21.887	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	401	PHE	0	0.004	0.002	21.169	-0.035	-0.035	0.000	0.000	0.000	0.000
389	A	402	TYR	0	0.014	-0.003	22.491	-0.028	-0.028	0.000	0.000	0.000	0.000
390	A	403	LYS	1	0.906	0.951	23.530	0.300	0.300	0.000	0.000	0.000	0.000
391	A	404	GLU	-1	-0.873	-0.905	16.271	-0.825	-0.825	0.000	0.000	0.000	0.000
392	A	405	TYR	0	-0.105	-0.084	15.663	-0.054	-0.054	0.000	0.000	0.000	0.000
393	A	406	ASN	0	-0.079	-0.039	20.030	0.059	0.059	0.000	0.000	0.000	0.000
394	A	407	LEU	0	-0.003	0.022	22.943	0.026	0.026	0.000	0.000	0.000	0.000
395	A	408	PRO	0	-0.002	0.003	25.428	0.009	0.009	0.000	0.000	0.000	0.000
396	A	409	LEU	0	-0.054	-0.036	28.976	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	410	MET	0	-0.005	0.006	31.230	0.011	0.011	0.000	0.000	0.000	0.000
398	A	411	SER	0	-0.025	-0.036	35.021	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	412	GLN	0	-0.031	-0.038	36.372	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	413	SER	0	0.019	0.018	39.234	0.002	0.002	0.000	0.000	0.000	0.000
401	A	414	GLU	-1	-0.830	-0.898	37.167	-0.148	-0.148	0.000	0.000	0.000	0.000
402	A	415	SER	0	-0.043	-0.019	39.596	0.002	0.002	0.000	0.000	0.000	0.000
403	A	416	LEU	0	-0.020	-0.006	41.216	0.002	0.002	0.000	0.000	0.000	0.000
404	A	417	ASP	-1	-0.842	-0.918	43.936	-0.096	-0.096	0.000	0.000	0.000	0.000
405	A	418	TRP	0	0.037	0.018	38.055	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	419	LEU	0	-0.040	-0.032	43.015	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	420	GLU	-1	-0.977	-0.983	44.748	-0.092	-0.092	0.000	0.000	0.000	0.000
408	A	421	ASN	0	-0.058	-0.031	39.981	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	422	SER	0	-0.051	-0.002	39.108	-0.010	-0.010	0.000	0.000	0.000	0.000
410	A	423	THR	0	-0.008	-0.010	34.682	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	424	ARG	1	0.948	0.974	34.802	0.166	0.166	0.000	0.000	0.000	0.000
412	A	425	CYS	0	-0.014	0.003	30.120	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	426	VAL	0	-0.045	-0.022	29.902	0.009	0.009	0.000	0.000	0.000	0.000
414	A	427	TYR	0	0.037	0.013	26.717	-0.019	-0.019	0.000	0.000	0.000	0.000
415	A	428	PRO	0	0.016	0.013	24.433	0.019	0.019	0.000	0.000	0.000	0.000
416	A	429	GLY	0	0.042	0.016	27.800	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	430	ASN	0	-0.018	-0.019	25.313	0.014	0.014	0.000	0.000	0.000	0.000
418	A	431	ILE	0	0.031	0.024	23.218	0.006	0.006	0.000	0.000	0.000	0.000
419	A	432	SER	0	0.023	0.004	27.676	0.002	0.002	0.000	0.000	0.000	0.000
420	A	433	LYS	1	0.871	0.939	30.768	0.189	0.189	0.000	0.000	0.000	0.000
421	A	434	VAL	0	-0.006	0.000	28.151	0.012	0.012	0.000	0.000	0.000	0.000
422	A	435	LEU	0	0.020	0.015	26.687	0.007	0.007	0.000	0.000	0.000	0.000
423	A	436	THR	0	-0.005	-0.001	30.772	0.013	0.013	0.000	0.000	0.000	0.000
424	A	437	ASN	0	-0.041	-0.001	34.199	0.012	0.012	0.000	0.000	0.000	0.000
425	A	438	ALA	0	0.050	0.035	31.466	0.011	0.011	0.000	0.000	0.000	0.000
426	A	439	TRP	0	0.030	-0.003	30.417	0.015	0.015	0.000	0.000	0.000	0.000
427	A	440	SER	0	-0.029	-0.035	35.138	0.014	0.014	0.000	0.000	0.000	0.000
428	A	441	THR	0	-0.053	-0.037	36.039	0.009	0.009	0.000	0.000	0.000	0.000
429	A	442	LEU	0	-0.010	0.008	33.801	0.008	0.008	0.000	0.000	0.000	0.000
430	A	443	TYR	0	-0.015	-0.020	37.412	0.008	0.008	0.000	0.000	0.000	0.000
431	A	444	GLU	-1	-0.832	-0.905	40.424	-0.117	-0.117	0.000	0.000	0.000	0.000
432	A	445	ILE	0	-0.050	-0.007	39.115	0.007	0.007	0.000	0.000	0.000	0.000
433	A	446	ARG	1	0.901	0.952	35.723	0.171	0.171	0.000	0.000	0.000	0.000
434	A	447	LYS	1	0.850	0.932	42.185	0.119	0.119	0.000	0.000	0.000	0.000
435	A	448	TYR	0	-0.021	-0.031	45.097	0.003	0.003	0.000	0.000	0.000	0.000
436	A	449	GLN	0	0.022	0.019	42.631	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	450	LEU	0	0.079	0.042	46.018	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	451	ASP	-1	-0.848	-0.921	44.140	-0.103	-0.103	0.000	0.000	0.000	0.000
439	A	452	PHE	0	-0.031	-0.019	38.510	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	453	LEU	0	0.004	0.002	42.980	-0.005	-0.005	0.000	0.000	0.000	0.000
441	A	454	VAL	0	0.005	0.004	45.737	0.000	0.000	0.000	0.000	0.000	0.000
442	A	455	SER	0	-0.050	-0.024	41.159	0.001	0.001	0.000	0.000	0.000	0.000
443	A	456	ASN	0	0.003	0.013	41.620	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	457	ASN	0	0.001	-0.001	37.817	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	458	LEU	0	0.005	0.026	39.351	-0.009	-0.009	0.000	0.000	0.000	0.000
446	A	459	THR	0	0.059	0.017	41.208	-0.004	-0.004	0.000	0.000	0.000	0.000
447	A	460	SER	0	-0.036	-0.030	37.219	-0.006	-0.006	0.000	0.000	0.000	0.000
448	A	461	TYR	0	0.007	-0.002	35.661	-0.008	-0.008	0.000	0.000	0.000	0.000
449	A	462	LEU	0	0.010	0.008	37.265	-0.007	-0.007	0.000	0.000	0.000	0.000
450	A	463	CYS	0	0.010	0.010	38.424	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	464	ASN	0	0.058	0.020	33.420	-0.006	-0.006	0.000	0.000	0.000	0.000
452	A	465	ALA	0	-0.039	-0.020	34.372	-0.011	-0.011	0.000	0.000	0.000	0.000
453	A	466	MET	0	-0.062	-0.024	36.338	0.002	0.002	0.000	0.000	0.000	0.000
454	A	467	MET	0	0.020	0.020	32.341	0.006	0.006	0.000	0.000	0.000	0.000
455	A	468	LEU	0	-0.078	-0.023	30.879	-0.005	-0.005	0.000	0.000	0.000	0.000
456	A	469	SER	0	-0.020	-0.004	34.265	0.007	0.007	0.000	0.000	0.000	0.000
457	A	484	GLY	0	0.015	0.005	46.498	0.001	0.001	0.000	0.000	0.000	0.000
458	A	485	GLU	-1	-0.961	-0.995	41.347	-0.138	-0.138	0.000	0.000	0.000	0.000
459	A	486	GLU	-1	-0.810	-0.920	37.847	-0.171	-0.171	0.000	0.000	0.000	0.000
460	A	487	GLU	-1	-0.880	-0.918	42.113	-0.108	-0.108	0.000	0.000	0.000	0.000
461	A	488	LYS	1	0.894	0.935	45.337	0.108	0.108	0.000	0.000	0.000	0.000
462	A	489	ALA	0	-0.009	0.007	41.395	0.002	0.002	0.000	0.000	0.000	0.000
463	A	490	LEU	0	0.042	0.014	41.196	0.001	0.001	0.000	0.000	0.000	0.000
464	A	491	ARG	1	0.937	0.989	43.545	0.099	0.099	0.000	0.000	0.000	0.000
465	A	492	GLU	-1	-0.820	-0.900	45.787	-0.101	-0.101	0.000	0.000	0.000	0.000
466	A	493	LEU	0	-0.020	-0.003	39.714	0.002	0.002	0.000	0.000	0.000	0.000
467	A	494	GLN	0	0.080	0.024	44.001	0.005	0.005	0.000	0.000	0.000	0.000
468	A	495	PHE	0	0.004	0.001	46.064	0.003	0.003	0.000	0.000	0.000	0.000
469	A	496	LYS	1	0.861	0.920	44.652	0.124	0.124	0.000	0.000	0.000	0.000
470	A	497	TYR	0	-0.017	-0.002	43.095	0.003	0.003	0.000	0.000	0.000	0.000
471	A	498	SER	0	0.043	0.014	46.079	0.001	0.001	0.000	0.000	0.000	0.000
472	A	499	TYR	0	-0.027	-0.014	49.611	0.005	0.005	0.000	0.000	0.000	0.000
473	A	500	THR	0	-0.057	-0.054	45.298	0.002	0.002	0.000	0.000	0.000	0.000
474	A	501	LEU	0	0.030	0.015	46.730	0.002	0.002	0.000	0.000	0.000	0.000
475	A	502	ALA	0	0.006	-0.002	49.624	0.004	0.004	0.000	0.000	0.000	0.000
476	A	503	GLN	0	-0.060	-0.040	49.869	0.005	0.005	0.000	0.000	0.000	0.000
477	A	504	GLN	0	-0.055	-0.030	46.806	0.000	0.000	0.000	0.000	0.000	0.000
478	A	505	ARG	1	0.887	0.956	51.586	0.072	0.072	0.000	0.000	0.000	0.000
479	A	506	HIS	0	0.017	0.028	48.681	0.005	0.005	0.000	0.000	0.000	0.000
480	A	507	ILE	0	0.021	-0.001	52.903	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	508	GLU	-1	-0.813	-0.904	55.284	-0.069	-0.069	0.000	0.000	0.000	0.000
482	A	509	THR	0	-0.017	-0.010	48.762	0.002	0.002	0.000	0.000	0.000	0.000
483	A	510	ALA	0	0.004	0.016	51.349	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	511	ILE	0	0.000	-0.009	52.363	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	512	LYS	1	0.906	0.951	52.352	0.074	0.074	0.000	0.000	0.000	0.000
486	A	513	THR	0	0.027	0.008	47.570	0.000	0.000	0.000	0.000	0.000	0.000
487	A	514	LEU	0	-0.028	-0.006	50.388	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	515	GLU	-1	-0.837	-0.903	52.596	-0.068	-0.068	0.000	0.000	0.000	0.000
489	A	516	SER	0	-0.056	-0.032	51.479	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	517	LEU	0	-0.032	-0.015	45.302	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	518	ILE	0	-0.037	-0.003	48.923	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	519	LEU	0	0.009	0.001	50.975	0.000	0.000	0.000	0.000	0.000	0.000
493	A	520	SER	0	-0.038	-0.006	53.366	0.004	0.004	0.000	0.000	0.000	0.000
494	A	521	LYS	1	0.878	0.925	51.534	0.082	0.082	0.000	0.000	0.000	0.000
495	A	522	ASN	0	-0.036	-0.018	49.901	-0.004	-0.004	0.000	0.000	0.000	0.000
496	A	523	PRO	0	0.049	0.029	53.912	0.000	0.000	0.000	0.000	0.000	0.000
497	A	524	ASN	0	-0.043	-0.023	53.998	0.000	0.000	0.000	0.000	0.000	0.000
498	A	525	TYR	0	0.003	-0.032	50.670	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	526	TYR	0	0.103	0.053	56.038	0.000	0.000	0.000	0.000	0.000	0.000
500	A	527	LYS	1	0.834	0.934	50.598	0.099	0.099	0.000	0.000	0.000	0.000
501	A	528	ALA	0	0.027	0.002	53.414	0.001	0.001	0.000	0.000	0.000	0.000
502	A	529	TRP	0	0.065	0.038	55.394	0.001	0.001	0.000	0.000	0.000	0.000
503	A	530	HIS	0	0.011	0.027	59.004	0.004	0.004	0.000	0.000	0.000	0.000
504	A	531	LEU	0	0.018	0.003	52.991	0.001	0.001	0.000	0.000	0.000	0.000
505	A	532	LEU	0	0.015	0.009	56.818	0.001	0.001	0.000	0.000	0.000	0.000
506	A	533	ALA	0	-0.013	-0.002	58.467	0.002	0.002	0.000	0.000	0.000	0.000
507	A	534	LEU	0	0.012	-0.001	59.382	0.002	0.002	0.000	0.000	0.000	0.000
508	A	535	CYS	0	-0.043	-0.004	56.714	0.000	0.000	0.000	0.000	0.000	0.000
509	A	536	ARG	1	0.864	0.907	59.360	0.065	0.065	0.000	0.000	0.000	0.000
510	A	537	SER	0	-0.067	-0.035	62.241	0.002	0.002	0.000	0.000	0.000	0.000
511	A	538	VAL	0	-0.006	0.018	60.021	0.001	0.001	0.000	0.000	0.000	0.000
512	A	539	GLN	0	-0.065	-0.021	63.351	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	540	GLU	-1	-0.900	-0.969	64.948	-0.046	-0.046	0.000	0.000	0.000	0.000
514	A	541	ASP	-1	-0.903	-0.932	68.472	-0.045	-0.045	0.000	0.000	0.000	0.000
515	A	542	LYS	1	0.880	0.937	67.121	0.050	0.050	0.000	0.000	0.000	0.000
516	A	543	GLU	-1	-0.807	-0.899	69.262	-0.047	-0.047	0.000	0.000	0.000	0.000
517	A	544	MET	0	0.002	0.002	64.624	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	545	SER	0	0.026	-0.008	64.816	0.000	0.000	0.000	0.000	0.000	0.000
519	A	546	TYR	0	0.048	0.034	66.074	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	547	LYS	1	0.881	0.936	69.070	0.047	0.047	0.000	0.000	0.000	0.000
521	A	548	ILE	0	-0.029	-0.006	62.394	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	549	VAL	0	-0.006	-0.011	65.133	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	550	CYS	0	-0.052	-0.006	66.602	0.000	0.000	0.000	0.000	0.000	0.000
524	A	551	SER	0	0.019	0.009	66.662	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	552	VAL	0	-0.014	-0.014	62.408	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	553	LEU	0	0.007	0.006	65.098	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	554	GLU	-1	-0.913	-0.947	67.547	-0.049	-0.049	0.000	0.000	0.000	0.000
528	A	555	ALA	0	0.006	0.005	64.275	0.000	0.000	0.000	0.000	0.000	0.000
529	A	556	MET	0	-0.072	-0.034	61.937	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	557	ASN	0	0.014	-0.010	65.540	0.001	0.001	0.000	0.000	0.000	0.000
531	A	558	GLU	-1	-0.975	-0.974	67.283	-0.053	-0.053	0.000	0.000	0.000	0.000
532	A	559	SER	0	-0.074	-0.072	62.836	0.000	0.000	0.000	0.000	0.000	0.000
533	A	560	LEU	0	-0.062	-0.014	65.135	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	561	GLN	0	-0.039	-0.016	67.201	0.000	0.000	0.000	0.000	0.000	0.000
535	A	562	ASN	0	-0.020	-0.002	69.593	0.001	0.001	0.000	0.000	0.000	0.000
536	A	563	ASN	0	-0.052	-0.020	64.792	0.000	0.000	0.000	0.000	0.000	0.000
537	A	564	THR	0	0.023	0.013	63.739	0.000	0.000	0.000	0.000	0.000	0.000
538	A	565	LEU	0	-0.033	-0.022	60.270	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	566	LEU	0	-0.025	-0.006	60.012	-0.003	-0.003	0.000	0.000	0.000	0.000
540	A	567	LEU	0	-0.002	-0.011	56.606	0.001	0.001	0.000	0.000	0.000	0.000
541	A	568	ASN	0	0.044	0.005	54.435	0.002	0.002	0.000	0.000	0.000	0.000
542	A	569	ASP	-1	-0.913	-0.971	57.911	-0.076	-0.076	0.000	0.000	0.000	0.000
543	A	570	ARG	1	0.897	0.960	60.231	0.062	0.062	0.000	0.000	0.000	0.000
544	A	571	TRP	0	0.039	0.019	60.817	0.002	0.002	0.000	0.000	0.000	0.000
545	A	572	GLN	0	-0.032	-0.009	57.503	0.003	0.003	0.000	0.000	0.000	0.000
546	A	573	PHE	0	0.049	0.010	61.665	0.001	0.001	0.000	0.000	0.000	0.000
547	A	574	ILE	0	0.029	0.024	65.016	0.001	0.001	0.000	0.000	0.000	0.000
548	A	575	HIS	0	0.061	0.029	62.890	0.002	0.002	0.000	0.000	0.000	0.000
549	A	576	LEU	0	-0.019	0.001	63.209	0.001	0.001	0.000	0.000	0.000	0.000
550	A	577	LYS	1	0.857	0.908	65.326	0.049	0.049	0.000	0.000	0.000	0.000
551	A	578	LEU	0	-0.015	-0.003	67.362	0.001	0.001	0.000	0.000	0.000	0.000
552	A	579	THR	0	-0.007	-0.035	64.309	0.001	0.001	0.000	0.000	0.000	0.000
553	A	580	GLN	0	0.023	0.012	67.487	0.001	0.001	0.000	0.000	0.000	0.000
554	A	581	LEU	0	0.004	0.009	70.024	0.001	0.001	0.000	0.000	0.000	0.000
555	A	582	ALA	0	0.003	0.005	69.217	0.001	0.001	0.000	0.000	0.000	0.000
556	A	583	LEU	0	-0.034	-0.020	66.874	0.001	0.001	0.000	0.000	0.000	0.000
557	A	584	ILE	0	0.013	0.004	71.128	0.001	0.001	0.000	0.000	0.000	0.000
558	A	585	GLU	-1	-0.801	-0.877	73.891	-0.044	-0.044	0.000	0.000	0.000	0.000
559	A	586	GLU	-1	-0.940	-0.977	70.501	-0.048	-0.048	0.000	0.000	0.000	0.000
560	A	587	ILE	0	-0.092	-0.047	71.631	0.001	0.001	0.000	0.000	0.000	0.000
561	A	588	PHE	0	-0.071	-0.048	75.694	0.001	0.001	0.000	0.000	0.000	0.000
562	A	589	GLY	0	0.040	0.042	78.388	0.001	0.001	0.000	0.000	0.000	0.000
563	A	590	THR	0	0.022	-0.018	78.426	0.000	0.000	0.000	0.000	0.000	0.000
564	A	591	LEU	0	-0.013	-0.004	79.931	0.000	0.000	0.000	0.000	0.000	0.000
565	A	592	GLU	-1	-0.866	-0.931	81.199	-0.036	-0.036	0.000	0.000	0.000	0.000
566	A	593	ALA	0	-0.032	-0.011	76.960	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	594	LEU	0	-0.020	-0.020	78.768	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	595	GLU	-1	-0.952	-0.968	80.919	-0.035	-0.035	0.000	0.000	0.000	0.000
569	A	596	THR	0	-0.056	-0.026	77.749	0.000	0.000	0.000	0.000	0.000	0.000
570	A	597	LEU	0	0.015	0.006	76.117	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	598	PRO	0	-0.015	-0.014	77.304	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	599	GLU	-1	-0.786	-0.872	75.972	-0.045	-0.045	0.000	0.000	0.000	0.000
573	A	600	VAL	0	-0.028	-0.020	71.752	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	601	PHE	0	0.005	0.005	73.628	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	602	GLU	-1	-0.925	-0.948	75.832	-0.042	-0.042	0.000	0.000	0.000	0.000
576	A	603	LEU	0	-0.008	-0.001	69.439	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	604	TYR	0	-0.026	-0.038	68.839	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	605	ALA	0	0.001	-0.001	71.957	-0.001	-0.001	0.000	0.000	0.000	0.000
579	A	606	THR	0	-0.058	-0.021	72.031	0.000	0.000	0.000	0.000	0.000	0.000
580	A	607	LEU	0	-0.080	-0.039	66.546	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	608	PHE	0	-0.062	-0.043	65.084	-0.003	-0.003	0.000	0.000	0.000	0.000
582	A	609	PRO	0	0.038	0.035	69.819	0.001	0.001	0.000	0.000	0.000	0.000
583	A	610	ASP	-1	-0.906	-0.956	72.189	-0.045	-0.045	0.000	0.000	0.000	0.000
584	A	611	SER	0	-0.107	-0.047	71.847	0.000	0.000	0.000	0.000	0.000	0.000
585	A	612	GLN	0	-0.001	-0.009	65.479	-0.001	-0.001	0.000	0.000	0.000	0.000
586	A	613	PRO	0	-0.014	-0.013	64.353	0.001	0.001	0.000	0.000	0.000	0.000
587	A	614	GLU	-1	-0.828	-0.917	61.347	-0.063	-0.063	0.000	0.000	0.000	0.000
588	A	615	LEU	0	-0.059	-0.022	60.259	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	616	ASN	0	-0.038	-0.015	61.673	0.000	0.000	0.000	0.000	0.000	0.000
590	A	617	SER	0	0.021	0.008	61.304	0.001	0.001	0.000	0.000	0.000	0.000
591	A	618	MET	0	-0.021	0.020	56.088	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	619	GLY	0	-0.026	-0.020	56.366	-0.004	-0.004	0.000	0.000	0.000	0.000
593	A	620	PRO	0	-0.049	-0.020	53.997	0.002	0.002	0.000	0.000	0.000	0.000
594	A	621	LYS	1	0.958	0.977	53.080	0.086	0.086	0.000	0.000	0.000	0.000
595	A	622	TYR	0	0.045	0.009	58.695	0.000	0.000	0.000	0.000	0.000	0.000
596	A	623	SER	0	0.017	0.009	58.519	0.001	0.001	0.000	0.000	0.000	0.000
597	A	624	GLN	0	-0.046	-0.024	54.562	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	625	THR	0	0.025	0.014	60.219	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	626	LYS	1	1.004	1.002	63.271	0.053	0.053	0.000	0.000	0.000	0.000
600	A	627	GLU	-1	-0.872	-0.932	66.023	-0.053	-0.053	0.000	0.000	0.000	0.000
601	A	628	TYR	0	0.003	0.011	62.826	0.001	0.001	0.000	0.000	0.000	0.000
602	A	629	LEU	0	-0.015	-0.006	64.506	0.001	0.001	0.000	0.000	0.000	0.000
603	A	630	LEU	0	0.017	0.014	67.399	0.001	0.001	0.000	0.000	0.000	0.000
604	A	631	GLN	0	0.016	0.002	68.987	0.000	0.000	0.000	0.000	0.000	0.000
605	A	632	MET	0	-0.022	-0.015	64.447	0.001	0.001	0.000	0.000	0.000	0.000
606	A	633	VAL	0	-0.028	-0.008	69.154	0.001	0.001	0.000	0.000	0.000	0.000
607	A	634	TRP	0	0.041	0.017	71.643	0.001	0.001	0.000	0.000	0.000	0.000
608	A	635	ILE	0	-0.014	-0.007	71.020	0.001	0.001	0.000	0.000	0.000	0.000
609	A	636	PHE	0	-0.022	-0.012	70.120	0.000	0.000	0.000	0.000	0.000	0.000
610	A	637	ALA	0	0.037	0.007	72.767	0.001	0.001	0.000	0.000	0.000	0.000
611	A	638	ALA	0	0.024	0.013	76.099	0.001	0.001	0.000	0.000	0.000	0.000
612	A	639	ASN	0	0.015	-0.008	71.938	0.002	0.002	0.000	0.000	0.000	0.000
613	A	640	MET	0	-0.010	0.009	75.262	0.000	0.000	0.000	0.000	0.000	0.000
614	A	641	TYR	0	-0.041	-0.038	77.515	0.001	0.001	0.000	0.000	0.000	0.000
615	A	642	MET	0	-0.039	0.008	76.523	0.001	0.001	0.000	0.000	0.000	0.000
616	A	643	ARG	1	0.777	0.882	72.155	0.045	0.045	0.000	0.000	0.000	0.000
617	A	644	THR	0	-0.074	-0.036	79.841	0.001	0.001	0.000	0.000	0.000	0.000
618	A	645	LYS	1	0.947	0.953	83.153	0.034	0.034	0.000	0.000	0.000	0.000
619	A	646	ASP	-1	-0.973	-0.960	85.489	-0.030	-0.030	0.000	0.000	0.000	0.000
620	A	647	ASN	0	-0.022	-0.019	86.593	0.000	0.000	0.000	0.000	0.000	0.000
621	A	648	ASP	-1	-0.758	-0.878	84.381	-0.034	-0.034	0.000	0.000	0.000	0.000
622	A	649	GLU	-1	-0.971	-0.989	84.319	-0.032	-0.032	0.000	0.000	0.000	0.000
623	A	650	ASP	-1	-0.825	-0.908	83.502	-0.035	-0.035	0.000	0.000	0.000	0.000
624	A	651	ALA	0	0.031	0.014	80.131	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	652	LYN	0	-0.035	-0.014	80.326	-0.001	-0.001	0.000	0.000	0.000	0.000
626	A	653	ALA	0	-0.050	-0.027	81.732	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	654	ALA	0	0.028	0.025	78.296	-0.001	-0.001	0.000	0.000	0.000	0.000
628	A	655	ILE	0	0.030	0.001	76.353	-0.001	-0.001	0.000	0.000	0.000	0.000
629	A	656	LYS	1	0.894	0.946	77.486	0.034	0.034	0.000	0.000	0.000	0.000
630	A	657	GLU	-1	-0.884	-0.941	79.004	-0.040	-0.040	0.000	0.000	0.000	0.000
631	A	658	ALA	0	-0.040	-0.017	73.858	-0.001	-0.001	0.000	0.000	0.000	0.000
632	A	659	SER	0	0.005	-0.038	74.234	-0.002	-0.002	0.000	0.000	0.000	0.000
633	A	660	ASN	0	-0.118	-0.045	75.488	0.000	0.000	0.000	0.000	0.000	0.000
634	A	661	VAL	0	-0.024	0.007	72.094	0.000	0.000	0.000	0.000	0.000	0.000
635	A	662	GLU	-1	-0.835	-0.914	70.589	-0.048	-0.048	0.000	0.000	0.000	0.000
636	A	663	SER	0	-0.019	-0.040	72.799	0.000	0.000	0.000	0.000	0.000	0.000
637	A	664	LYS	1	0.726	0.858	72.873	0.044	0.044	0.000	0.000	0.000	0.000
638	A	665	PHE	0	-0.027	-0.025	68.459	-0.001	-0.001	0.000	0.000	0.000	0.000
639	A	666	LYS	1	0.770	0.912	68.030	0.045	0.045	0.000	0.000	0.000	0.000
640	A	667	ASN	0	0.030	0.001	67.051	-0.001	-0.001	0.000	0.000	0.000	0.000
641	A	668	LEU	0	0.016	-0.006	63.440	0.001	0.001	0.000	0.000	0.000	0.000
642	A	669	ASN	0	0.037	0.004	65.573	0.000	0.000	0.000	0.000	0.000	0.000
643	A	670	CYM	-1	-0.759	-0.834	68.972	-0.044	-0.044	0.000	0.000	0.000	0.000
644	A	671	ASN	0	0.050	0.035	70.467	0.002	0.002	0.000	0.000	0.000	0.000
645	A	672	ILE	0	0.024	0.019	66.764	0.001	0.001	0.000	0.000	0.000	0.000
646	A	673	ALA	0	0.002	0.011	71.457	0.001	0.001	0.000	0.000	0.000	0.000
647	A	674	ASN	0	-0.017	-0.035	74.232	0.002	0.002	0.000	0.000	0.000	0.000
648	A	675	GLY	0	-0.007	0.012	74.631	0.001	0.001	0.000	0.000	0.000	0.000
649	A	676	TYR	0	-0.033	-0.058	70.863	0.001	0.001	0.000	0.000	0.000	0.000
650	A	677	LEU	0	0.005	-0.006	76.273	0.001	0.001	0.000	0.000	0.000	0.000
651	A	678	SER	0	-0.079	-0.051	78.900	0.001	0.001	0.000	0.000	0.000	0.000
652	A	679	ILE	0	-0.016	0.009	76.451	0.001	0.001	0.000	0.000	0.000	0.000
653	A	680	ILE	0	0.005	0.039	80.391	0.001	0.001	0.000	0.000	0.000	0.000
654	A	681	LYS	1	0.738	0.835	83.033	0.033	0.033	0.000	0.000	0.000	0.000
655	A	682	ASP	-1	-0.887	-0.929	84.192	-0.031	-0.031	0.000	0.000	0.000	0.000
656	A	683	GLU	-1	-0.983	-1.008	82.987	-0.031	-0.031	0.000	0.000	0.000	0.000
657	A	684	PRO	0	-0.042	-0.003	81.022	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	685	GLY	0	0.027	0.006	79.457	0.000	0.000	0.000	0.000	0.000	0.000
659	A	686	VAL	0	-0.060	-0.036	78.513	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	687	ALA	0	0.098	0.047	76.692	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	688	LEU	0	0.020	0.018	73.356	-0.001	-0.001	0.000	0.000	0.000	0.000
662	A	689	LYS	1	0.949	0.973	73.518	0.035	0.035	0.000	0.000	0.000	0.000
663	A	690	GLU	-1	-0.824	-0.893	73.205	-0.045	-0.045	0.000	0.000	0.000	0.000
664	A	691	PHE	0	0.027	0.009	70.440	-0.002	-0.002	0.000	0.000	0.000	0.000
665	A	692	GLU	-1	-0.923	-0.966	68.952	-0.044	-0.044	0.000	0.000	0.000	0.000
666	A	693	THR	0	-0.084	-0.057	68.405	-0.001	-0.001	0.000	0.000	0.000	0.000
667	A	694	VAL	0	-0.062	-0.041	65.988	-0.002	-0.002	0.000	0.000	0.000	0.000
668	A	695	LEU	0	-0.006	-0.006	64.307	-0.002	-0.002	0.000	0.000	0.000	0.000
669	A	696	TYR	0	-0.097	-0.028	63.667	-0.002	-0.002	0.000	0.000	0.000	0.000
670	A	697	TYR	0	-0.059	-0.037	62.784	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	698	ASP	-1	-0.864	-0.930	59.461	-0.066	-0.066	0.000	0.000	0.000	0.000
672	A	699	GLU	-1	-0.736	-0.853	58.569	-0.059	-0.059	0.000	0.000	0.000	0.000
673	A	700	ASN	0	-0.108	-0.074	55.780	0.000	0.000	0.000	0.000	0.000	0.000
674	A	701	ASN	0	-0.052	-0.025	59.028	0.000	0.000	0.000	0.000	0.000	0.000
675	A	702	LEU	0	0.002	-0.001	60.660	0.001	0.001	0.000	0.000	0.000	0.000
676	A	703	ASP	-1	-0.841	-0.946	62.905	-0.055	-0.055	0.000	0.000	0.000	0.000
677	A	704	ALA	0	-0.015	0.005	65.592	0.002	0.002	0.000	0.000	0.000	0.000
678	A	705	LEU	0	-0.025	-0.006	61.365	0.002	0.002	0.000	0.000	0.000	0.000
679	A	706	VAL	0	-0.021	-0.007	65.478	0.001	0.001	0.000	0.000	0.000	0.000
680	A	707	GLY	0	0.086	0.055	67.898	0.002	0.002	0.000	0.000	0.000	0.000
681	A	708	PHE	0	-0.037	-0.032	67.662	0.002	0.002	0.000	0.000	0.000	0.000
682	A	709	ALA	0	-0.009	-0.016	68.314	0.002	0.002	0.000	0.000	0.000	0.000
683	A	710	GLU	-1	-0.830	-0.901	70.434	-0.043	-0.043	0.000	0.000	0.000	0.000
684	A	711	LEU	0	-0.045	-0.011	73.427	0.001	0.001	0.000	0.000	0.000	0.000
685	A	712	ILE	0	-0.125	-0.046	70.865	0.001	0.001	0.000	0.000	0.000	0.000
686	A	713	PHE	0	-0.057	-0.049	69.756	0.001	0.001	0.000	0.000	0.000	0.000
687	A	714	PRO	0	0.029	0.031	75.022	0.000	0.000	0.000	0.000	0.000	0.000
688	A	745	VAL	0	0.009	0.007	80.194	0.000	0.000	0.000	0.000	0.000	0.000
689	A	746	ASN	0	-0.117	-0.069	80.313	0.002	0.002	0.000	0.000	0.000	0.000
690	A	747	ASP	-1	-0.852	-0.934	80.042	-0.030	-0.030	0.000	0.000	0.000	0.000
691	A	748	THR	0	-0.024	-0.029	77.015	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	749	ASP	-1	-0.804	-0.886	75.632	-0.034	-0.034	0.000	0.000	0.000	0.000
693	A	750	ARG	1	0.939	0.985	73.780	0.036	0.036	0.000	0.000	0.000	0.000
694	A	751	SER	0	-0.054	-0.035	73.553	-0.001	-0.001	0.000	0.000	0.000	0.000
695	A	752	ALA	0	-0.012	-0.003	71.229	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	753	ALA	0	0.025	0.011	70.056	-0.002	-0.002	0.000	0.000	0.000	0.000
697	A	754	TYR	0	0.010	0.008	69.630	-0.001	-0.001	0.000	0.000	0.000	0.000
698	A	755	ALA	0	-0.012	-0.007	67.362	-0.001	-0.001	0.000	0.000	0.000	0.000
699	A	756	ARG	1	0.803	0.898	61.815	0.052	0.052	0.000	0.000	0.000	0.000
700	A	757	LEU	0	0.040	0.025	64.847	-0.002	-0.002	0.000	0.000	0.000	0.000
701	A	758	LYS	1	0.839	0.903	61.893	0.049	0.049	0.000	0.000	0.000	0.000
702	A	759	PHE	0	-0.027	-0.015	58.381	-0.002	-0.002	0.000	0.000	0.000	0.000
703	A	760	LEU	0	0.001	0.004	60.129	-0.002	-0.002	0.000	0.000	0.000	0.000
704	A	761	LEU	0	0.009	0.009	59.998	-0.003	-0.003	0.000	0.000	0.000	0.000
705	A	762	GLU	-1	-0.778	-0.873	58.053	-0.056	-0.056	0.000	0.000	0.000	0.000
706	A	763	CYS	0	-0.014	-0.008	55.737	-0.003	-0.003	0.000	0.000	0.000	0.000
707	A	764	ALA	0	0.020	0.009	55.066	-0.004	-0.004	0.000	0.000	0.000	0.000
708	A	765	ILE	0	-0.063	-0.029	55.525	-0.003	-0.003	0.000	0.000	0.000	0.000
709	A	766	LEU	0	-0.021	-0.017	51.181	-0.003	-0.003	0.000	0.000	0.000	0.000
710	A	767	GLU	-1	-0.925	-0.927	50.697	-0.080	-0.080	0.000	0.000	0.000	0.000
711	A	768	SER	0	-0.018	-0.018	51.436	-0.003	-0.003	0.000	0.000	0.000	0.000
712	A	769	ILE	0	-0.006	-0.010	48.756	0.001	0.001	0.000	0.000	0.000	0.000
713	A	770	GLU	-1	-0.841	-0.918	52.996	-0.070	-0.070	0.000	0.000	0.000	0.000
714	A	771	ALA	0	0.046	0.023	56.426	0.002	0.002	0.000	0.000	0.000	0.000
715	A	772	TYR	0	0.031	0.025	52.200	0.003	0.003	0.000	0.000	0.000	0.000
716	A	773	TYR	0	-0.028	-0.016	50.208	0.002	0.002	0.000	0.000	0.000	0.000
717	A	774	SER	0	0.055	0.032	56.954	0.002	0.002	0.000	0.000	0.000	0.000
718	A	775	PRO	0	0.039	0.004	60.570	0.000	0.000	0.000	0.000	0.000	0.000
719	A	776	GLU	-1	-0.889	-0.947	63.334	-0.050	-0.050	0.000	0.000	0.000	0.000
720	A	777	VAL	0	0.009	0.011	60.118	0.001	0.001	0.000	0.000	0.000	0.000
721	A	778	TRP	0	-0.016	-0.033	56.192	0.001	0.001	0.000	0.000	0.000	0.000
722	A	779	TRP	0	0.011	0.027	62.663	0.001	0.001	0.000	0.000	0.000	0.000
723	A	780	TYR	0	0.072	0.034	66.408	0.002	0.002	0.000	0.000	0.000	0.000
724	A	781	LEU	0	-0.030	-0.004	59.979	0.001	0.001	0.000	0.000	0.000	0.000
725	A	782	SER	0	-0.041	-0.037	64.497	0.001	0.001	0.000	0.000	0.000	0.000
726	A	783	LEU	0	0.023	-0.002	65.840	0.001	0.001	0.000	0.000	0.000	0.000
727	A	784	ILE	0	-0.069	-0.030	65.711	0.002	0.002	0.000	0.000	0.000	0.000
728	A	785	TYR	0	-0.127	-0.083	60.345	0.001	0.001	0.000	0.000	0.000	0.000
729	A	786	GLU	-1	-0.863	-0.903	66.345	-0.038	-0.038	0.000	0.000	0.000	0.000
730	A	787	LYS	1	0.896	0.945	69.651	0.036	0.036	0.000	0.000	0.000	0.000
731	A	788	TYR	0	-0.046	-0.007	66.702	0.001	0.001	0.000	0.000	0.000	0.000
732	A	789	GLN	0	0.006	-0.006	67.983	0.000	0.000	0.000	0.000	0.000	0.000
733	A	790	ASP	-1	-0.838	-0.915	62.434	-0.045	-0.045	0.000	0.000	0.000	0.000
734	A	791	ASP	-1	-0.845	-0.940	59.755	-0.045	-0.045	0.000	0.000	0.000	0.000
735	A	792	GLU	-1	-0.937	-0.954	58.155	-0.056	-0.056	0.000	0.000	0.000	0.000
736	A	793	TYR	0	-0.030	0.002	60.866	-0.001	-0.001	0.000	0.000	0.000	0.000
737	A	794	LYS	1	0.856	0.917	62.247	0.042	0.042	0.000	0.000	0.000	0.000
738	A	795	ASN	0	-0.051	-0.046	57.931	-0.002	-0.002	0.000	0.000	0.000	0.000
739	A	796	SER	0	-0.005	-0.010	60.077	-0.001	-0.001	0.000	0.000	0.000	0.000
740	A	797	LEU	0	0.054	0.015	61.699	-0.001	-0.001	0.000	0.000	0.000	0.000
741	A	798	LEU	0	-0.038	-0.018	59.994	-0.001	-0.001	0.000	0.000	0.000	0.000
742	A	799	LYS	1	0.844	0.936	54.076	0.068	0.068	0.000	0.000	0.000	0.000
743	A	800	CYS	0	-0.028	0.002	60.001	0.000	0.000	0.000	0.000	0.000	0.000
744	A	801	ILE	0	0.023	0.010	63.144	0.000	0.000	0.000	0.000	0.000	0.000
745	A	802	LYS	1	0.929	0.961	56.598	0.061	0.061	0.000	0.000	0.000	0.000
746	A	803	TYR	0	-0.022	-0.025	55.383	-0.002	-0.002	0.000	0.000	0.000	0.000
747	A	804	GLN	0	-0.025	-0.009	60.978	0.000	0.000	0.000	0.000	0.000	0.000
748	A	805	GLU	-1	-0.956	-0.954	62.692	-0.052	-0.052	0.000	0.000	0.000	0.000
749	A	806	LEU	0	-0.084	-0.044	57.378	-0.001	-0.001	0.000	0.000	0.000	0.000
750	A	807	ASN	0	0.065	0.016	60.033	-0.005	-0.005	0.000	0.000	0.000	0.000
751	A	808	PRO	0	-0.065	-0.017	59.927	0.001	0.001	0.000	0.000	0.000	0.000
752	A	809	ILE	0	0.045	0.021	62.801	0.000	0.000	0.000	0.000	0.000	0.000
753	A	810	ARG	1	0.851	0.927	64.134	0.060	0.060	0.000	0.000	0.000	0.000
754	A	811	SER	0	0.014	-0.004	59.966	-0.002	-0.002	0.000	0.000	0.000	0.000
755	A	812	LEU	0	0.072	0.015	54.959	0.000	0.000	0.000	0.000	0.000	0.000
756	A	813	ARG	1	0.895	0.933	56.528	0.067	0.067	0.000	0.000	0.000	0.000
757	A	814	TYR	0	-0.001	0.012	57.596	-0.001	-0.001	0.000	0.000	0.000	0.000
758	A	815	CYS	0	-0.048	-0.015	56.590	0.000	0.000	0.000	0.000	0.000	0.000
759	A	816	ASN	0	-0.034	-0.014	51.834	-0.004	-0.004	0.000	0.000	0.000	0.000
760	A	817	TYR	0	0.012	0.005	54.442	-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:14:SER)