FMO DATABASE

FMODB ID: 37NLL

Calculation Name: 1TF5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TF5

Chain ID: A

ChEMBL ID:

UniProt ID: P28366

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	781
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-19345423.684482
FMO2-HF: Nuclear repulsion	19030145.642738
FMO2-HF: Total energy	-315278.041743
FMO2-MP2: Total energy	-316187.591852

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.92	-5.624	0.164	-1.231	-2.228	0.004

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.013

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	2	LEU	0	0.048	0.021	3.571	-3.224	-1.248	0.034	-0.886	-1.124	0.004
4	A	3	GLY	0	0.018	0.017	2.609	-2.463	-1.543	0.129	-0.299	-0.749	0.000
5	A	4	ILE	0	-0.022	-0.013	3.926	-0.661	-0.261	0.001	-0.046	-0.355	0.000
6	A	5	LEU	0	0.029	0.000	6.364	-0.152	-0.152	0.000	0.000	0.000	0.000
7	A	6	ASN	0	-0.075	-0.031	7.041	-0.440	-0.440	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.867	0.945	5.615	-1.872	-1.872	0.000	0.000	0.000	0.000
9	A	8	MET	0	-0.025	0.004	10.624	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	9	PHE	0	0.071	0.013	10.446	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.846	-0.936	15.208	0.513	0.513	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.006	0.006	16.674	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	12	THR	0	0.013	0.007	19.533	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.913	0.953	17.824	-0.399	-0.399	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.854	0.935	15.539	-0.400	-0.400	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.007	-0.025	16.527	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.022	0.026	14.863	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	17	ASN	0	-0.011	-0.022	19.081	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.838	0.888	21.709	-0.135	-0.135	0.000	0.000	0.000	0.000
20	A	19	TYR	0	-0.017	-0.033	23.003	0.007	0.007	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.814	-0.896	18.734	0.281	0.281	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.758	0.871	17.852	-0.331	-0.331	0.000	0.000	0.000	0.000
23	A	22	ILE	0	0.066	0.030	18.594	0.016	0.016	0.000	0.000	0.000	0.000
24	A	23	ALA	0	0.011	0.013	19.992	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	24	ASN	0	-0.080	-0.062	14.174	0.039	0.039	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.793	-0.872	15.965	0.351	0.351	0.000	0.000	0.000	0.000
27	A	26	ILE	0	-0.002	-0.004	17.888	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.866	-0.911	14.728	0.082	0.082	0.000	0.000	0.000	0.000
29	A	28	ALA	0	-0.051	-0.023	14.146	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.032	0.002	15.073	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.902	0.944	12.240	-0.079	-0.079	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.026	0.008	17.785	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.917	-0.969	18.789	0.068	0.068	0.000	0.000	0.000	0.000
34	A	33	TYR	0	-0.006	-0.018	21.676	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.872	-0.921	17.600	-0.144	-0.144	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.065	-0.031	19.737	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.042	0.017	23.704	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	SER	0	0.041	0.012	26.830	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.755	-0.892	30.281	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.929	-0.956	32.243	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	40	ALA	0	-0.016	-0.013	30.890	0.008	0.008	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.017	-0.011	27.692	0.010	0.010	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.861	0.916	30.822	0.030	0.030	0.000	0.000	0.000	0.000
44	A	43	HIS	0	-0.061	-0.046	33.679	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.811	0.903	28.046	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	45	THR	0	0.018	0.000	32.159	0.010	0.010	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.006	0.009	34.990	0.004	0.004	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.746	-0.852	30.996	0.034	0.034	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.028	-0.022	28.279	0.008	0.008	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.866	0.938	33.808	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.847	-0.918	36.571	0.039	0.039	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.757	0.832	27.533	-0.086	-0.086	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.034	-0.008	35.133	0.005	0.005	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.921	-0.937	37.077	0.044	0.044	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.740	0.855	36.547	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	55	GLY	0	-0.015	-0.012	37.871	0.004	0.004	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.057	-0.010	32.707	0.006	0.006	0.000	0.000	0.000	0.000
58	A	57	THR	0	-0.017	-0.049	32.670	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	58	THR	0	0.042	0.001	32.949	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.827	-0.913	29.476	0.121	0.121	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.868	-0.896	28.074	0.135	0.135	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.007	0.000	28.070	0.002	0.002	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.024	0.009	25.508	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.004	-0.013	21.163	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.749	-0.840	23.884	0.099	0.099	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.028	0.017	25.430	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	66	PHE	0	-0.027	-0.031	25.326	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.000	0.006	22.613	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	68	VAL	0	0.009	0.008	24.247	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.016	0.012	27.523	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.759	0.870	18.273	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.752	-0.860	23.355	-0.098	-0.098	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.019	0.001	25.583	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	73	SER	0	-0.022	-0.027	27.211	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.748	0.862	19.573	0.109	0.109	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.718	0.839	25.328	0.063	0.063	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.015	0.000	29.198	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	77	THR	0	-0.057	-0.042	29.668	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	GLY	0	-0.005	0.015	27.369	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	79	MET	0	-0.058	-0.027	25.616	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	80	PHE	0	0.039	0.024	18.438	0.010	0.010	0.000	0.000	0.000	0.000
82	A	81	PRO	0	-0.016	-0.001	22.366	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	82	PHE	0	0.027	0.018	20.987	0.008	0.008	0.000	0.000	0.000	0.000
84	A	83	LYN	0	0.096	0.039	16.781	0.024	0.024	0.000	0.000	0.000	0.000
85	A	84	VAL	0	-0.001	-0.014	20.450	0.022	0.022	0.000	0.000	0.000	0.000
86	A	85	GLN	0	0.007	-0.007	23.344	0.000	0.000	0.000	0.000	0.000	0.000
87	A	86	LEU	0	0.014	0.013	20.765	0.006	0.006	0.000	0.000	0.000	0.000
88	A	87	MET	0	-0.054	-0.021	20.639	0.006	0.006	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.027	0.006	25.265	0.002	0.002	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.064	0.023	28.153	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.001	-0.005	25.265	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.025	-0.013	28.504	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.028	-0.020	30.686	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	93	HIS	0	0.020	-0.002	30.779	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.808	-0.873	30.261	0.129	0.129	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.002	0.020	33.220	0.001	0.001	0.000	0.000	0.000	0.000
97	A	96	ASN	0	-0.039	-0.007	33.527	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	97	ILE	0	0.022	0.005	36.157	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.034	0.027	31.683	0.007	0.007	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.758	-0.865	33.100	0.049	0.049	0.000	0.000	0.000	0.000
101	A	100	MET	0	-0.031	-0.017	29.743	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.794	0.893	30.774	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	102	THR	0	0.024	-0.002	31.976	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	GLY	0	0.004	0.014	31.010	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.843	-0.914	26.297	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	105	GLY	0	0.000	0.018	28.892	0.005	0.005	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.794	0.874	30.849	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	107	THR	0	0.030	-0.010	33.038	0.005	0.005	0.000	0.000	0.000	0.000
109	A	108	LEU	0	0.059	0.033	28.193	0.004	0.004	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.055	-0.019	29.076	0.006	0.006	0.000	0.000	0.000	0.000
111	A	110	SER	0	-0.013	-0.028	30.532	0.009	0.009	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.006	-0.023	31.480	0.005	0.005	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.008	0.011	27.016	0.003	0.003	0.000	0.000	0.000	0.000
114	A	113	PRO	0	-0.004	0.005	30.795	0.005	0.005	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.029	0.020	32.984	0.002	0.002	0.000	0.000	0.000	0.000
116	A	115	TYR	0	0.037	-0.011	31.462	0.003	0.003	0.000	0.000	0.000	0.000
117	A	116	LEU	0	-0.054	-0.016	30.174	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	ASN	0	-0.030	-0.033	33.558	0.005	0.005	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.032	0.024	36.893	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	LEU	0	-0.035	-0.005	33.314	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.015	-0.021	37.927	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.001	0.012	40.389	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.805	0.885	42.355	-0.053	-0.053	0.000	0.000	0.000	0.000
124	A	123	GLY	0	0.051	0.049	43.467	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	124	VAL	0	-0.070	-0.029	39.129	0.005	0.005	0.000	0.000	0.000	0.000
126	A	125	HIS	0	0.034	0.016	42.369	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	126	VAL	0	0.007	0.002	39.465	0.004	0.004	0.000	0.000	0.000	0.000
128	A	127	VAL	0	-0.012	0.002	42.229	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	128	THR	0	0.020	0.013	42.460	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	VAL	0	0.005	-0.010	44.466	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	ASN	0	-0.015	-0.007	46.800	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.748	-0.890	47.380	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	132	TYR	0	-0.018	0.018	44.121	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.011	-0.013	42.145	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	134	ALA	0	0.019	0.008	43.251	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	135	SER	0	0.030	-0.012	44.315	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.775	0.874	39.541	0.021	0.021	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.779	-0.874	38.940	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.022	0.017	39.587	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.833	-0.904	41.065	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	140	GLN	0	-0.045	-0.024	37.191	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	141	MET	0	-0.042	-0.016	33.817	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	142	GLY	0	0.032	0.026	36.807	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.877	0.924	37.278	0.043	0.043	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.025	-0.011	31.812	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	145	PHE	0	0.015	0.000	34.635	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.878	-0.928	36.699	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	147	PHE	0	-0.079	-0.034	31.136	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	LEU	0	0.014	0.015	31.092	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	GLY	0	-0.040	0.005	35.201	0.005	0.005	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.076	-0.025	36.981	0.004	0.004	0.000	0.000	0.000	0.000
152	A	151	THR	0	0.002	-0.025	40.146	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	152	VAL	0	-0.024	-0.023	40.394	0.003	0.003	0.000	0.000	0.000	0.000
154	A	153	GLY	0	0.034	0.033	43.617	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	154	LEU	0	-0.068	-0.035	45.531	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	ASN	0	0.029	0.014	47.848	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.013	-0.022	49.764	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	ASN	0	-0.063	-0.052	53.073	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.029	-0.013	56.438	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	MET	0	-0.080	0.001	51.998	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	SER	0	-0.006	-0.027	57.168	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	LYS	1	0.854	0.905	58.255	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	162	ASP	-1	-0.812	-0.899	58.317	0.004	0.004	0.000	0.000	0.000	0.000
164	A	163	GLU	-1	-0.839	-0.899	55.032	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.791	0.864	54.036	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.810	0.895	53.383	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.918	-0.951	51.743	0.003	0.003	0.000	0.000	0.000	0.000
168	A	167	ALA	0	-0.047	-0.020	49.779	0.001	0.001	0.000	0.000	0.000	0.000
169	A	168	TYR	0	-0.022	-0.045	48.599	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	ALA	0	-0.017	0.010	48.974	0.003	0.003	0.000	0.000	0.000	0.000
171	A	170	ALA	0	0.005	0.018	45.560	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.816	-0.891	41.318	0.017	0.017	0.000	0.000	0.000	0.000
173	A	172	ILE	0	-0.043	-0.020	38.351	0.004	0.004	0.000	0.000	0.000	0.000
174	A	173	THR	0	-0.006	-0.007	42.791	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	174	TYR	0	0.029	0.008	38.123	0.003	0.003	0.000	0.000	0.000	0.000
176	A	175	SER	0	0.041	0.011	44.791	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	176	THR	0	0.009	0.010	46.532	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	ASN	0	0.058	0.005	46.362	0.003	0.003	0.000	0.000	0.000	0.000
179	A	178	ASN	0	0.005	0.001	49.652	0.001	0.001	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.714	-0.826	52.658	0.005	0.005	0.000	0.000	0.000	0.000
181	A	180	LEU	0	0.001	0.029	47.419	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.054	0.030	52.173	0.001	0.001	0.000	0.000	0.000	0.000
183	A	182	PHE	0	-0.020	-0.031	54.599	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.736	-0.812	54.413	0.008	0.008	0.000	0.000	0.000	0.000
185	A	184	TYR	0	0.074	0.038	54.482	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.068	-0.017	56.465	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.802	0.845	57.341	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.758	-0.877	57.007	0.012	0.012	0.000	0.000	0.000	0.000
189	A	188	ASN	0	-0.039	-0.039	57.731	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	MET	0	-0.028	-0.005	61.428	0.000	0.000	0.000	0.000	0.000	0.000
191	A	190	VAL	0	-0.065	-0.004	61.887	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	191	LEU	0	0.008	0.024	64.913	0.001	0.001	0.000	0.000	0.000	0.000
193	A	192	TYR	0	0.019	0.000	66.129	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	LYS	1	0.924	0.956	59.216	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.814	-0.904	60.563	0.015	0.015	0.000	0.000	0.000	0.000
196	A	195	GLN	0	-0.005	-0.006	61.054	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	196	MET	0	-0.053	-0.005	56.850	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	197	VAL	0	-0.075	-0.045	55.341	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	198	GLN	0	-0.043	-0.035	52.264	0.002	0.002	0.000	0.000	0.000	0.000
200	A	199	ARG	1	0.867	0.933	46.249	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	200	PRO	0	0.011	-0.010	49.375	0.000	0.000	0.000	0.000	0.000	0.000
202	A	201	LEU	0	0.003	0.024	48.239	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	HIS	0	-0.031	-0.012	40.181	0.007	0.007	0.000	0.000	0.000	0.000
204	A	203	PHE	0	0.006	-0.020	36.569	0.004	0.004	0.000	0.000	0.000	0.000
205	A	204	ALA	0	0.029	0.031	42.545	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	205	VAL	0	-0.034	-0.014	37.117	0.004	0.004	0.000	0.000	0.000	0.000
207	A	206	ILE	0	0.019	0.011	40.207	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.802	-0.898	38.644	0.013	0.013	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.848	-0.941	40.158	0.005	0.005	0.000	0.000	0.000	0.000
210	A	209	VAL	0	0.016	0.008	39.661	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.746	-0.850	41.736	0.027	0.027	0.000	0.000	0.000	0.000
212	A	211	SER	0	-0.042	-0.008	43.505	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	212	ILE	0	-0.011	0.003	45.292	0.000	0.000	0.000	0.000	0.000	0.000
214	A	213	LEU	0	0.006	0.009	43.775	0.000	0.000	0.000	0.000	0.000	0.000
215	A	214	ILE	0	-0.049	-0.002	44.962	0.002	0.002	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.856	-0.899	48.087	0.024	0.024	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.874	-0.948	48.651	0.011	0.011	0.000	0.000	0.000	0.000
218	A	217	ALA	0	0.036	0.044	50.190	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	218	ARG	1	0.863	0.882	51.527	-0.024	-0.024	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.024	-0.022	53.394	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	220	PRO	0	-0.024	-0.014	55.926	0.001	0.001	0.000	0.000	0.000	0.000
222	A	221	LEU	0	-0.051	-0.004	54.327	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	222	ILE	0	0.023	-0.002	58.979	0.001	0.001	0.000	0.000	0.000	0.000
224	A	223	ILE	0	-0.008	0.003	61.330	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	224	SER	0	0.030	0.005	64.799	0.001	0.001	0.000	0.000	0.000	0.000
226	A	225	GLY	0	-0.004	0.004	68.327	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	GLN	0	0.001	-0.012	71.431	0.000	0.000	0.000	0.000	0.000	0.000
228	A	227	ALA	0	-0.008	0.005	73.351	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	228	ALA	0	-0.013	-0.011	75.472	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.810	0.900	75.264	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	230	SER	0	0.001	0.002	78.780	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	231	THR	0	0.076	0.025	82.443	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.913	0.948	84.816	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	233	LEU	0	0.041	0.027	81.541	0.000	0.000	0.000	0.000	0.000	0.000
235	A	234	TYR	0	0.015	0.003	78.724	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	VAL	0	0.003	0.003	85.475	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	GLN	0	-0.001	0.002	88.130	0.000	0.000	0.000	0.000	0.000	0.000
238	A	237	ALA	0	0.050	0.038	86.036	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	ASN	0	0.075	0.033	88.108	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	ALA	0	-0.062	-0.025	90.008	0.000	0.000	0.000	0.000	0.000	0.000
241	A	240	PHE	0	0.030	0.029	89.850	0.000	0.000	0.000	0.000	0.000	0.000
242	A	241	VAL	0	0.064	0.030	88.441	0.000	0.000	0.000	0.000	0.000	0.000
243	A	242	ARG	1	0.805	0.903	91.750	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	243	THR	0	-0.076	-0.040	95.045	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.072	-0.009	90.544	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	LYS	1	0.897	0.930	94.778	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	246	ALA	0	0.000	-0.009	94.038	0.000	0.000	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.845	-0.902	91.134	0.012	0.012	0.000	0.000	0.000	0.000
249	A	248	LYS	1	0.833	0.900	93.514	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.769	-0.879	92.746	0.011	0.011	0.000	0.000	0.000	0.000
251	A	250	TYR	0	0.011	0.015	88.586	0.000	0.000	0.000	0.000	0.000	0.000
252	A	251	THR	0	-0.002	0.000	86.249	0.000	0.000	0.000	0.000	0.000	0.000
253	A	252	TYR	0	-0.002	-0.027	84.698	0.000	0.000	0.000	0.000	0.000	0.000
254	A	253	ASP	-1	-0.776	-0.847	81.450	0.013	0.013	0.000	0.000	0.000	0.000
255	A	254	ILE	0	-0.004	-0.005	84.826	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	255	LYS	1	0.820	0.920	79.164	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	256	THR	0	-0.038	-0.054	77.548	0.000	0.000	0.000	0.000	0.000	0.000
258	A	257	LYS	1	0.823	0.895	80.062	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	258	ALA	0	-0.006	0.002	79.711	0.000	0.000	0.000	0.000	0.000	0.000
260	A	259	VAL	0	0.019	-0.006	81.478	0.000	0.000	0.000	0.000	0.000	0.000
261	A	260	GLN	0	-0.029	-0.002	80.704	0.001	0.001	0.000	0.000	0.000	0.000
262	A	261	LEU	0	0.038	0.022	84.526	0.000	0.000	0.000	0.000	0.000	0.000
263	A	262	THR	0	-0.033	-0.039	86.509	0.000	0.000	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.832	-0.924	88.557	0.016	0.016	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.865	-0.891	90.447	0.013	0.013	0.000	0.000	0.000	0.000
266	A	265	GLY	0	0.046	0.015	91.182	0.000	0.000	0.000	0.000	0.000	0.000
267	A	266	MET	0	-0.047	-0.014	85.630	0.000	0.000	0.000	0.000	0.000	0.000
268	A	267	THR	0	0.070	0.032	89.207	0.000	0.000	0.000	0.000	0.000	0.000
269	A	268	LYS	1	0.716	0.836	92.078	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	269	ALA	0	0.006	-0.008	88.803	0.000	0.000	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.800	-0.901	87.184	0.015	0.015	0.000	0.000	0.000	0.000
272	A	271	LYS	1	0.923	0.962	90.370	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	272	ALA	0	-0.073	-0.038	92.854	0.000	0.000	0.000	0.000	0.000	0.000
274	A	273	PHE	0	-0.061	-0.048	88.909	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	274	GLY	0	-0.026	0.010	90.128	0.000	0.000	0.000	0.000	0.000	0.000
276	A	275	ILE	0	-0.057	-0.030	85.455	0.000	0.000	0.000	0.000	0.000	0.000
277	A	276	ASP	-1	-0.853	-0.929	86.882	0.016	0.016	0.000	0.000	0.000	0.000
278	A	277	ASN	0	0.023	0.005	82.029	0.000	0.000	0.000	0.000	0.000	0.000
279	A	278	LEU	0	-0.038	-0.030	83.643	0.000	0.000	0.000	0.000	0.000	0.000
280	A	279	PHE	0	-0.004	-0.011	79.291	0.000	0.000	0.000	0.000	0.000	0.000
281	A	280	ASP	-1	-0.863	-0.918	78.970	0.019	0.019	0.000	0.000	0.000	0.000
282	A	281	VAL	0	0.082	0.034	74.296	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	282	LYS	1	0.811	0.914	77.041	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	283	HIS	1	0.830	0.905	79.171	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	284	VAL	0	0.022	0.024	74.811	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	ALA	0	0.075	0.042	78.057	0.000	0.000	0.000	0.000	0.000	0.000
287	A	286	LEU	0	-0.023	-0.011	79.100	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	287	ASN	0	0.022	0.024	79.556	0.000	0.000	0.000	0.000	0.000	0.000
289	A	288	HIS	0	-0.009	-0.001	75.231	0.000	0.000	0.000	0.000	0.000	0.000
290	A	289	HIS	0	-0.012	-0.024	79.486	0.000	0.000	0.000	0.000	0.000	0.000
291	A	290	ILE	0	-0.012	-0.005	82.157	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	291	ASN	0	0.000	0.006	79.431	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	292	GLN	0	0.012	-0.012	77.574	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	293	ALA	0	-0.009	-0.003	82.115	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.005	0.001	85.370	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	295	LYS	1	0.888	0.950	78.813	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	296	ALA	0	0.011	-0.002	84.357	0.000	0.000	0.000	0.000	0.000	0.000
298	A	297	HIS	0	-0.047	-0.037	85.622	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	298	VAL	0	-0.031	-0.001	87.855	0.000	0.000	0.000	0.000	0.000	0.000
300	A	299	ALA	0	-0.011	0.003	84.018	0.000	0.000	0.000	0.000	0.000	0.000
301	A	300	MET	0	-0.064	-0.013	80.950	0.000	0.000	0.000	0.000	0.000	0.000
302	A	301	GLN	0	-0.053	-0.052	85.533	0.000	0.000	0.000	0.000	0.000	0.000
303	A	302	LYS	1	0.857	0.914	87.627	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	303	ASP	-1	-0.852	-0.925	89.216	0.003	0.003	0.000	0.000	0.000	0.000
305	A	304	VAL	0	-0.040	-0.016	86.753	0.000	0.000	0.000	0.000	0.000	0.000
306	A	305	ASP	-1	-0.782	-0.850	83.280	0.006	0.006	0.000	0.000	0.000	0.000
307	A	306	TYR	0	-0.065	-0.059	82.902	0.000	0.000	0.000	0.000	0.000	0.000
308	A	307	VAL	0	0.025	0.011	84.995	0.000	0.000	0.000	0.000	0.000	0.000
309	A	308	VAL	0	-0.022	-0.017	86.835	0.000	0.000	0.000	0.000	0.000	0.000
310	A	309	GLU	-1	-0.840	-0.915	86.353	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	310	ASP	-1	-0.884	-0.938	87.034	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	311	GLY	0	0.005	0.007	88.014	0.000	0.000	0.000	0.000	0.000	0.000
313	A	312	GLN	0	-0.017	-0.011	83.062	0.000	0.000	0.000	0.000	0.000	0.000
314	A	313	VAL	0	0.035	0.021	83.475	0.000	0.000	0.000	0.000	0.000	0.000
315	A	314	VAL	0	-0.015	-0.006	82.180	0.000	0.000	0.000	0.000	0.000	0.000
316	A	315	ILE	0	0.022	0.013	77.294	0.000	0.000	0.000	0.000	0.000	0.000
317	A	316	VAL	0	-0.009	0.003	81.227	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	317	ASP	-1	-0.819	-0.894	77.854	0.002	0.002	0.000	0.000	0.000	0.000
319	A	318	SER	0	0.021	0.000	80.399	0.000	0.000	0.000	0.000	0.000	0.000
320	A	319	PHE	0	-0.062	-0.028	77.999	0.000	0.000	0.000	0.000	0.000	0.000
321	A	320	THR	0	-0.092	-0.065	79.010	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	321	GLY	0	0.013	0.007	82.162	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	322	ARG	1	0.873	0.949	80.486	0.002	0.002	0.000	0.000	0.000	0.000
324	A	323	LEU	0	0.067	0.043	81.963	0.001	0.001	0.000	0.000	0.000	0.000
325	A	324	MET	0	-0.047	-0.027	75.969	0.000	0.000	0.000	0.000	0.000	0.000
326	A	325	LYS	1	0.809	0.869	78.197	0.001	0.001	0.000	0.000	0.000	0.000
327	A	326	GLY	0	0.034	0.038	76.097	0.000	0.000	0.000	0.000	0.000	0.000
328	A	327	ARG	1	0.866	0.938	72.645	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	328	ARG	1	0.869	0.899	75.294	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	329	TYR	0	-0.005	-0.021	75.257	0.000	0.000	0.000	0.000	0.000	0.000
331	A	330	SER	0	-0.017	-0.036	72.223	0.000	0.000	0.000	0.000	0.000	0.000
332	A	331	GLU	-1	-0.777	-0.859	71.511	0.012	0.012	0.000	0.000	0.000	0.000
333	A	332	GLY	0	0.054	0.049	74.935	0.000	0.000	0.000	0.000	0.000	0.000
334	A	333	LEU	0	-0.019	-0.014	78.086	0.000	0.000	0.000	0.000	0.000	0.000
335	A	334	HIS	0	-0.019	-0.004	78.992	0.000	0.000	0.000	0.000	0.000	0.000
336	A	335	GLN	0	0.019	0.019	77.784	0.000	0.000	0.000	0.000	0.000	0.000
337	A	336	ALA	0	0.016	0.010	82.397	0.000	0.000	0.000	0.000	0.000	0.000
338	A	337	ILE	0	-0.016	-0.011	82.710	0.000	0.000	0.000	0.000	0.000	0.000
339	A	338	GLU	-1	-0.766	-0.865	83.041	0.004	0.004	0.000	0.000	0.000	0.000
340	A	339	ALA	0	0.004	0.001	86.566	0.000	0.000	0.000	0.000	0.000	0.000
341	A	340	LYS	1	0.766	0.898	88.268	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	341	GLU	-1	-0.826	-0.911	88.928	0.005	0.005	0.000	0.000	0.000	0.000
343	A	342	GLY	0	-0.053	-0.004	91.230	0.000	0.000	0.000	0.000	0.000	0.000
344	A	343	LEU	0	-0.064	-0.032	88.225	0.000	0.000	0.000	0.000	0.000	0.000
345	A	344	GLU	-1	-0.889	-0.941	85.237	0.003	0.003	0.000	0.000	0.000	0.000
346	A	345	ILE	0	-0.037	-0.016	83.502	0.000	0.000	0.000	0.000	0.000	0.000
347	A	346	GLN	0	-0.033	-0.027	80.658	0.000	0.000	0.000	0.000	0.000	0.000
348	A	347	ASN	0	-0.086	-0.055	79.423	0.000	0.000	0.000	0.000	0.000	0.000
349	A	348	GLU	-1	-0.795	-0.886	74.024	0.009	0.009	0.000	0.000	0.000	0.000
350	A	349	SER	0	-0.007	0.002	71.781	0.000	0.000	0.000	0.000	0.000	0.000
351	A	350	MET	0	0.018	0.017	72.658	0.000	0.000	0.000	0.000	0.000	0.000
352	A	351	THR	0	-0.005	-0.006	66.354	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	352	LEU	0	0.018	0.009	67.592	0.001	0.001	0.000	0.000	0.000	0.000
354	A	353	ALA	0	0.032	0.016	62.862	0.001	0.001	0.000	0.000	0.000	0.000
355	A	354	THR	0	0.000	-0.003	61.893	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	355	ILE	0	-0.012	0.005	55.368	0.002	0.002	0.000	0.000	0.000	0.000
357	A	356	THR	0	0.023	0.017	55.354	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	357	PHE	0	0.041	0.012	50.272	0.001	0.001	0.000	0.000	0.000	0.000
359	A	358	GLN	0	0.006	0.003	50.176	0.002	0.002	0.000	0.000	0.000	0.000
360	A	359	ASN	0	-0.005	-0.018	51.040	0.004	0.004	0.000	0.000	0.000	0.000
361	A	360	TYR	0	0.027	0.045	49.965	0.001	0.001	0.000	0.000	0.000	0.000
362	A	361	PHE	0	0.032	-0.006	46.790	0.001	0.001	0.000	0.000	0.000	0.000
363	A	362	ARG	1	0.781	0.884	47.452	-0.037	-0.037	0.000	0.000	0.000	0.000
364	A	363	MET	0	-0.046	-0.001	49.346	0.001	0.001	0.000	0.000	0.000	0.000
365	A	364	TYR	0	-0.035	-0.028	45.403	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	365	GLU	-1	-0.855	-0.899	43.591	0.054	0.054	0.000	0.000	0.000	0.000
367	A	366	LYS	1	0.811	0.901	35.225	-0.067	-0.067	0.000	0.000	0.000	0.000
368	A	367	LEU	0	0.011	-0.002	40.844	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	368	ALA	0	0.019	0.004	36.632	0.006	0.006	0.000	0.000	0.000	0.000
370	A	369	GLY	0	0.025	0.003	37.442	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	370	MET	0	-0.069	-0.011	34.989	0.006	0.006	0.000	0.000	0.000	0.000
372	A	371	THR	0	0.008	-0.027	36.219	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	372	GLY	0	0.020	0.030	35.194	0.004	0.004	0.000	0.000	0.000	0.000
374	A	373	THR	0	-0.093	-0.055	35.833	0.003	0.003	0.000	0.000	0.000	0.000
375	A	374	ALA	0	0.051	0.018	37.785	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	375	LYS	1	0.828	0.885	33.684	-0.095	-0.095	0.000	0.000	0.000	0.000
377	A	376	THR	0	-0.072	-0.048	37.836	0.004	0.004	0.000	0.000	0.000	0.000
378	A	377	GLU	-1	-0.724	-0.828	41.043	0.039	0.039	0.000	0.000	0.000	0.000
379	A	378	GLU	-1	-0.821	-0.881	36.544	0.091	0.091	0.000	0.000	0.000	0.000
380	A	379	GLU	-1	-0.850	-0.911	40.873	0.059	0.059	0.000	0.000	0.000	0.000
381	A	380	GLU	-1	-0.767	-0.890	43.571	0.041	0.041	0.000	0.000	0.000	0.000
382	A	381	PHE	0	0.018	-0.003	41.243	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	382	ARG	1	0.877	0.944	36.854	-0.093	-0.093	0.000	0.000	0.000	0.000
384	A	383	ASN	0	-0.035	-0.016	42.859	0.001	0.001	0.000	0.000	0.000	0.000
385	A	384	ILE	0	-0.040	-0.010	46.608	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	385	TYR	0	-0.002	-0.038	43.919	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	386	ASN	0	-0.047	-0.005	41.112	0.003	0.003	0.000	0.000	0.000	0.000
388	A	387	MET	0	-0.008	0.034	39.356	0.003	0.003	0.000	0.000	0.000	0.000
389	A	388	GLN	0	-0.011	-0.015	33.834	0.002	0.002	0.000	0.000	0.000	0.000
390	A	389	VAL	0	-0.002	-0.008	35.217	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	390	VAL	0	-0.009	0.005	28.993	0.008	0.008	0.000	0.000	0.000	0.000
392	A	391	THR	0	-0.036	-0.028	29.991	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	392	ILE	0	-0.040	-0.004	26.675	0.013	0.013	0.000	0.000	0.000	0.000
394	A	393	PRO	0	-0.029	-0.018	23.819	-0.011	-0.011	0.000	0.000	0.000	0.000
395	A	394	THR	0	0.002	-0.012	25.672	0.001	0.001	0.000	0.000	0.000	0.000
396	A	395	ASN	0	-0.045	-0.025	21.141	0.020	0.020	0.000	0.000	0.000	0.000
397	A	396	ARG	1	0.814	0.918	21.042	0.094	0.094	0.000	0.000	0.000	0.000
398	A	397	PRO	0	-0.006	-0.005	21.385	0.015	0.015	0.000	0.000	0.000	0.000
399	A	398	VAL	0	0.027	0.019	24.503	-0.016	-0.016	0.000	0.000	0.000	0.000
400	A	399	VAL	0	-0.021	-0.012	26.749	0.007	0.007	0.000	0.000	0.000	0.000
401	A	400	ARG	1	0.777	0.859	29.548	0.004	0.004	0.000	0.000	0.000	0.000
402	A	401	ASP	-1	-0.822	-0.899	33.215	-0.013	-0.013	0.000	0.000	0.000	0.000
403	A	402	ASP	-1	-0.778	-0.837	35.979	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	403	ARG	1	0.834	0.912	37.979	0.018	0.018	0.000	0.000	0.000	0.000
405	A	404	PRO	0	-0.046	-0.021	41.077	0.003	0.003	0.000	0.000	0.000	0.000
406	A	405	ASP	-1	-0.786	-0.886	43.416	0.007	0.007	0.000	0.000	0.000	0.000
407	A	406	LEU	0	-0.020	0.005	46.651	0.001	0.001	0.000	0.000	0.000	0.000
408	A	407	ILE	0	-0.044	-0.027	49.565	0.000	0.000	0.000	0.000	0.000	0.000
409	A	408	TYR	0	0.022	0.004	52.395	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	409	ARG	1	0.846	0.889	56.279	0.000	0.000	0.000	0.000	0.000	0.000
411	A	410	THR	0	-0.012	-0.032	59.930	0.001	0.001	0.000	0.000	0.000	0.000
412	A	411	MET	0	0.009	0.009	58.361	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	412	GLU	-1	-0.894	-0.948	58.821	-0.006	-0.006	0.000	0.000	0.000	0.000
414	A	413	GLY	0	-0.032	-0.011	58.878	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	414	LYS	1	0.809	0.905	53.839	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	415	PHE	0	0.014	-0.016	54.572	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	416	LYS	1	0.955	0.978	55.834	0.012	0.012	0.000	0.000	0.000	0.000
418	A	417	ALA	0	0.000	0.006	52.742	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	418	VAL	0	0.005	0.005	50.736	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	419	ALA	0	-0.008	-0.010	51.374	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	420	GLU	-1	-0.877	-0.904	52.672	-0.029	-0.029	0.000	0.000	0.000	0.000
422	A	421	ASP	-1	-0.796	-0.856	46.282	-0.030	-0.030	0.000	0.000	0.000	0.000
423	A	422	VAL	0	0.038	0.002	48.127	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	423	ALA	0	0.006	0.013	49.070	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	424	GLN	0	-0.023	-0.033	48.591	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	425	ARG	1	0.793	0.889	41.729	0.034	0.034	0.000	0.000	0.000	0.000
427	A	426	TYR	0	0.036	0.022	45.685	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	427	MET	0	-0.018	-0.010	47.762	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	428	THR	0	-0.075	-0.035	43.527	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	429	GLY	0	0.005	0.001	43.590	-0.006	-0.006	0.000	0.000	0.000	0.000
431	A	430	GLN	0	-0.009	-0.005	38.741	0.000	0.000	0.000	0.000	0.000	0.000
432	A	431	PRO	0	-0.012	0.014	39.965	0.004	0.004	0.000	0.000	0.000	0.000
433	A	432	VAL	0	-0.010	-0.024	42.154	0.002	0.002	0.000	0.000	0.000	0.000
434	A	433	LEU	0	0.005	0.006	42.411	0.000	0.000	0.000	0.000	0.000	0.000
435	A	434	VAL	0	0.001	-0.002	44.873	0.003	0.003	0.000	0.000	0.000	0.000
436	A	435	GLY	0	0.010	0.003	46.771	0.000	0.000	0.000	0.000	0.000	0.000
437	A	436	THR	0	-0.013	-0.015	47.705	0.002	0.002	0.000	0.000	0.000	0.000
438	A	437	VAL	0	0.001	-0.008	50.635	0.001	0.001	0.000	0.000	0.000	0.000
439	A	438	ALA	0	0.036	0.020	52.789	0.001	0.001	0.000	0.000	0.000	0.000
440	A	439	VAL	0	0.012	0.003	55.516	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	440	GLU	-1	-0.852	-0.938	56.967	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	441	THR	0	0.004	0.001	55.077	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	442	SER	0	-0.005	-0.008	53.957	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	443	GLU	-1	-0.866	-0.941	55.325	-0.019	-0.019	0.000	0.000	0.000	0.000
445	A	444	LEU	0	-0.010	0.032	58.259	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	445	ILE	0	0.056	0.012	52.862	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	446	SER	0	0.021	0.003	55.890	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	447	LYS	1	0.821	0.894	56.757	0.013	0.013	0.000	0.000	0.000	0.000
449	A	448	LEU	0	0.001	0.014	57.454	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	449	LEU	0	0.008	0.002	52.177	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	450	LYS	1	0.871	0.934	56.390	0.022	0.022	0.000	0.000	0.000	0.000
452	A	451	ASN	0	-0.082	-0.046	59.156	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	452	LYS	1	0.789	0.887	55.327	0.024	0.024	0.000	0.000	0.000	0.000
454	A	453	GLY	0	-0.008	0.001	57.426	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	454	ILE	0	-0.007	0.005	51.833	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	455	PRO	0	-0.010	0.017	51.794	0.002	0.002	0.000	0.000	0.000	0.000
457	A	456	HIS	0	0.008	-0.004	50.906	0.001	0.001	0.000	0.000	0.000	0.000
458	A	457	GLN	0	-0.033	-0.013	49.619	0.001	0.001	0.000	0.000	0.000	0.000
459	A	458	VAL	0	0.012	-0.003	51.347	0.001	0.001	0.000	0.000	0.000	0.000
460	A	459	LEU	0	-0.033	-0.009	47.155	0.000	0.000	0.000	0.000	0.000	0.000
461	A	460	ASN	0	0.021	-0.013	51.411	0.003	0.003	0.000	0.000	0.000	0.000
462	A	461	ALA	0	-0.025	-0.010	51.176	0.002	0.002	0.000	0.000	0.000	0.000
463	A	462	LYS	1	0.861	0.920	52.244	0.010	0.010	0.000	0.000	0.000	0.000
464	A	463	ASN	0	0.008	0.009	52.518	0.000	0.000	0.000	0.000	0.000	0.000
465	A	464	HIS	0	0.058	0.009	48.197	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	465	GLU	-1	-0.858	-0.902	47.701	-0.029	-0.029	0.000	0.000	0.000	0.000
467	A	466	ARG	1	0.930	0.962	47.808	0.022	0.022	0.000	0.000	0.000	0.000
468	A	467	GLU	-1	-0.794	-0.912	48.668	-0.019	-0.019	0.000	0.000	0.000	0.000
469	A	468	ALA	0	0.029	0.028	43.857	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	469	GLN	0	0.027	0.006	43.859	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	470	ILE	0	-0.031	-0.012	44.850	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	471	ILE	0	-0.054	-0.034	41.334	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	472	GLU	-1	-0.882	-0.922	38.756	-0.057	-0.057	0.000	0.000	0.000	0.000
474	A	473	GLU	-1	-0.814	-0.898	40.087	-0.072	-0.072	0.000	0.000	0.000	0.000
475	A	474	ALA	0	-0.076	-0.030	42.400	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	475	GLY	0	0.021	0.009	38.690	0.002	0.002	0.000	0.000	0.000	0.000
477	A	476	GLN	0	-0.011	-0.025	38.863	-0.011	-0.011	0.000	0.000	0.000	0.000
478	A	477	LYS	1	0.835	0.913	38.861	0.096	0.096	0.000	0.000	0.000	0.000
479	A	478	GLY	0	0.001	0.000	42.062	0.001	0.001	0.000	0.000	0.000	0.000
480	A	479	ALA	0	-0.036	0.007	43.512	0.004	0.004	0.000	0.000	0.000	0.000
481	A	480	VAL	0	0.025	0.008	45.106	0.001	0.001	0.000	0.000	0.000	0.000
482	A	481	THR	0	-0.019	-0.012	46.132	0.001	0.001	0.000	0.000	0.000	0.000
483	A	482	ILE	0	-0.027	0.004	48.007	0.001	0.001	0.000	0.000	0.000	0.000
484	A	483	ALA	0	0.037	0.008	47.319	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	484	THR	0	-0.005	0.006	49.396	0.001	0.001	0.000	0.000	0.000	0.000
486	A	485	ASN	0	-0.072	-0.055	47.411	0.001	0.001	0.000	0.000	0.000	0.000
487	A	486	MET	0	0.045	0.036	46.747	0.000	0.000	0.000	0.000	0.000	0.000
488	A	487	ALA	0	-0.040	-0.012	48.265	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	488	GLY	0	0.049	0.016	45.540	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	489	ARG	1	0.895	0.941	42.879	-0.008	-0.008	0.000	0.000	0.000	0.000
491	A	490	GLY	0	0.084	0.045	39.630	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	491	THR	0	-0.017	0.001	39.251	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	492	ASP	-1	-0.817	-0.903	33.446	-0.039	-0.039	0.000	0.000	0.000	0.000
494	A	493	ILE	0	0.001	0.004	36.919	-0.005	-0.005	0.000	0.000	0.000	0.000
495	A	494	LYS	1	0.851	0.907	33.643	0.062	0.062	0.000	0.000	0.000	0.000
496	A	495	LEU	0	-0.016	-0.004	32.305	0.002	0.002	0.000	0.000	0.000	0.000
497	A	496	GLY	0	0.065	0.037	34.515	-0.007	-0.007	0.000	0.000	0.000	0.000
498	A	497	GLU	-1	-0.810	-0.896	33.371	-0.144	-0.144	0.000	0.000	0.000	0.000
499	A	498	GLY	0	-0.051	-0.040	35.150	0.007	0.007	0.000	0.000	0.000	0.000
500	A	499	VAL	0	-0.001	0.010	36.139	0.005	0.005	0.000	0.000	0.000	0.000
501	A	500	LYS	1	0.810	0.878	30.044	0.143	0.143	0.000	0.000	0.000	0.000
502	A	501	GLU	-1	-0.831	-0.914	32.156	-0.131	-0.131	0.000	0.000	0.000	0.000
503	A	502	LEU	0	-0.061	-0.022	34.481	0.002	0.002	0.000	0.000	0.000	0.000
504	A	503	GLY	0	0.007	0.009	34.976	0.007	0.007	0.000	0.000	0.000	0.000
505	A	504	GLY	0	0.002	0.000	35.093	0.005	0.005	0.000	0.000	0.000	0.000
506	A	505	LEU	0	-0.021	0.002	35.895	0.003	0.003	0.000	0.000	0.000	0.000
507	A	506	ALA	0	0.021	0.032	38.311	0.003	0.003	0.000	0.000	0.000	0.000
508	A	507	VAL	0	-0.032	-0.023	39.838	0.001	0.001	0.000	0.000	0.000	0.000
509	A	508	VAL	0	0.016	0.002	42.571	0.002	0.002	0.000	0.000	0.000	0.000
510	A	509	GLY	0	0.021	0.017	46.039	0.000	0.000	0.000	0.000	0.000	0.000
511	A	510	THR	0	-0.016	-0.049	47.410	0.000	0.000	0.000	0.000	0.000	0.000
512	A	511	GLU	-1	-0.780	-0.873	50.409	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	512	ARG	1	0.764	0.864	45.989	-0.018	-0.018	0.000	0.000	0.000	0.000
514	A	513	HIS	1	0.862	0.919	47.797	-0.006	-0.006	0.000	0.000	0.000	0.000
515	A	514	GLU	-1	-0.757	-0.877	49.375	0.020	0.020	0.000	0.000	0.000	0.000
516	A	515	SER	0	0.041	0.025	46.261	0.003	0.003	0.000	0.000	0.000	0.000
517	A	516	ARG	1	0.775	0.833	42.367	-0.041	-0.041	0.000	0.000	0.000	0.000
518	A	517	ARG	1	0.679	0.802	41.755	-0.030	-0.030	0.000	0.000	0.000	0.000
519	A	518	ILE	0	0.077	0.035	42.078	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	519	ASP	-1	-0.810	-0.886	44.038	0.009	0.009	0.000	0.000	0.000	0.000
521	A	520	ASN	0	0.008	-0.025	38.625	-0.007	-0.007	0.000	0.000	0.000	0.000
522	A	521	GLN	0	-0.013	0.003	38.710	-0.006	-0.006	0.000	0.000	0.000	0.000
523	A	522	LEU	0	-0.033	0.001	40.010	-0.004	-0.004	0.000	0.000	0.000	0.000
524	A	523	ARG	1	0.844	0.922	38.283	-0.011	-0.011	0.000	0.000	0.000	0.000
525	A	524	GLY	0	0.008	0.000	35.913	-0.004	-0.004	0.000	0.000	0.000	0.000
526	A	525	ARG	1	0.814	0.908	36.081	0.015	0.015	0.000	0.000	0.000	0.000
527	A	526	SER	0	0.030	0.006	36.006	-0.008	-0.008	0.000	0.000	0.000	0.000
528	A	527	GLY	0	-0.004	0.004	32.217	0.008	0.008	0.000	0.000	0.000	0.000
529	A	528	ARG	1	0.837	0.919	29.515	0.069	0.069	0.000	0.000	0.000	0.000
530	A	529	GLN	0	-0.012	-0.025	25.071	-0.021	-0.021	0.000	0.000	0.000	0.000
531	A	530	GLY	0	0.037	0.023	25.956	-0.010	-0.010	0.000	0.000	0.000	0.000
532	A	531	ASP	-1	-0.862	-0.924	27.074	-0.115	-0.115	0.000	0.000	0.000	0.000
533	A	532	PRO	0	-0.049	-0.022	29.332	0.011	0.011	0.000	0.000	0.000	0.000
534	A	533	GLY	0	0.071	0.024	31.862	0.001	0.001	0.000	0.000	0.000	0.000
535	A	534	ILE	0	-0.074	-0.019	35.291	0.003	0.003	0.000	0.000	0.000	0.000
536	A	535	THR	0	-0.035	-0.045	38.060	0.001	0.001	0.000	0.000	0.000	0.000
537	A	536	GLN	0	-0.029	-0.037	40.642	0.002	0.002	0.000	0.000	0.000	0.000
538	A	537	PHE	0	-0.044	-0.006	43.101	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	538	TYR	0	-0.027	-0.035	46.713	0.001	0.001	0.000	0.000	0.000	0.000
540	A	539	LEU	0	-0.012	-0.007	49.271	0.001	0.001	0.000	0.000	0.000	0.000
541	A	540	SER	0	0.006	-0.026	52.704	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	541	MET	0	-0.049	-0.035	56.336	0.001	0.001	0.000	0.000	0.000	0.000
543	A	542	GLU	-1	-0.779	-0.884	58.617	0.002	0.002	0.000	0.000	0.000	0.000
544	A	543	ASP	-1	-0.785	-0.857	54.560	0.003	0.003	0.000	0.000	0.000	0.000
545	A	544	GLU	-1	-0.789	-0.871	56.753	0.009	0.009	0.000	0.000	0.000	0.000
546	A	545	LEU	0	-0.032	-0.015	50.829	0.001	0.001	0.000	0.000	0.000	0.000
547	A	546	MET	0	-0.031	-0.034	52.796	0.003	0.003	0.000	0.000	0.000	0.000
548	A	547	ARG	1	0.824	0.888	56.642	-0.008	-0.008	0.000	0.000	0.000	0.000
549	A	548	ARG	1	0.845	0.929	55.911	-0.019	-0.019	0.000	0.000	0.000	0.000
550	A	549	PHE	0	-0.029	-0.037	55.148	0.000	0.000	0.000	0.000	0.000	0.000
551	A	550	GLY	0	0.015	0.016	55.538	0.000	0.000	0.000	0.000	0.000	0.000
552	A	551	ALA	0	-0.001	0.014	54.558	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	552	GLU	-1	-0.809	-0.895	56.098	0.013	0.013	0.000	0.000	0.000	0.000
554	A	553	ARG	1	0.937	0.961	58.990	-0.025	-0.025	0.000	0.000	0.000	0.000
555	A	554	THR	0	-0.083	-0.050	54.599	0.000	0.000	0.000	0.000	0.000	0.000
556	A	555	MET	0	0.021	0.017	54.573	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	556	ALA	0	0.061	0.031	59.308	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	557	MET	0	-0.127	-0.053	59.079	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	558	LEU	0	0.041	-0.009	55.555	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	559	ASP	-1	-0.854	-0.916	60.124	0.004	0.004	0.000	0.000	0.000	0.000
561	A	560	ARG	1	0.923	0.959	63.354	-0.014	-0.014	0.000	0.000	0.000	0.000
562	A	561	PHE	0	-0.098	-0.038	58.620	0.000	0.000	0.000	0.000	0.000	0.000
563	A	562	GLY	0	0.017	0.021	62.977	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	563	MET	0	-0.087	-0.030	57.036	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	564	ASP	-1	-0.771	-0.877	59.802	-0.004	-0.004	0.000	0.000	0.000	0.000
566	A	565	ASP	-1	-0.796	-0.879	58.827	-0.004	-0.004	0.000	0.000	0.000	0.000
567	A	566	SER	0	-0.104	-0.068	58.396	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	567	THR	0	-0.078	-0.053	54.440	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	568	PRO	0	0.009	0.038	52.050	0.002	0.002	0.000	0.000	0.000	0.000
570	A	569	ILE	0	0.006	-0.007	52.198	0.001	0.001	0.000	0.000	0.000	0.000
571	A	570	GLN	0	0.021	0.002	45.476	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	571	SER	0	-0.022	-0.001	47.665	0.002	0.002	0.000	0.000	0.000	0.000
573	A	572	LYS	1	1.017	0.985	41.158	-0.023	-0.023	0.000	0.000	0.000	0.000
574	A	573	MET	0	-0.011	0.005	46.856	0.003	0.003	0.000	0.000	0.000	0.000
575	A	574	VAL	0	0.051	0.027	49.539	0.002	0.002	0.000	0.000	0.000	0.000
576	A	575	SER	0	0.032	0.025	46.268	0.001	0.001	0.000	0.000	0.000	0.000
577	A	576	ARG	1	0.983	0.982	42.582	-0.045	-0.045	0.000	0.000	0.000	0.000
578	A	577	ALA	0	0.021	0.028	47.605	0.002	0.002	0.000	0.000	0.000	0.000
579	A	578	VAL	0	0.041	0.028	49.944	0.001	0.001	0.000	0.000	0.000	0.000
580	A	579	GLU	-1	-0.772	-0.878	43.983	0.035	0.035	0.000	0.000	0.000	0.000
581	A	580	SER	0	-0.086	-0.067	47.855	0.004	0.004	0.000	0.000	0.000	0.000
582	A	581	SER	0	-0.018	-0.016	49.272	0.001	0.001	0.000	0.000	0.000	0.000
583	A	582	GLN	0	-0.023	-0.026	48.007	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	583	LYS	1	0.866	0.936	43.332	-0.043	-0.043	0.000	0.000	0.000	0.000
585	A	584	ARG	1	0.873	0.931	48.650	-0.031	-0.031	0.000	0.000	0.000	0.000
586	A	585	VAL	0	-0.049	-0.002	52.032	0.000	0.000	0.000	0.000	0.000	0.000
587	A	586	GLU	-1	-0.698	-0.812	45.940	0.034	0.034	0.000	0.000	0.000	0.000
588	A	587	GLY	0	0.008	0.012	50.116	0.001	0.001	0.000	0.000	0.000	0.000
589	A	588	ASN	0	0.004	-0.006	51.071	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	589	ASN	0	-0.015	0.003	52.406	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	590	PHE	0	-0.002	0.001	47.719	0.000	0.000	0.000	0.000	0.000	0.000
592	A	591	ASP	-1	-0.848	-0.920	51.766	0.040	0.040	0.000	0.000	0.000	0.000
593	A	592	SER	0	-0.032	-0.028	54.715	-0.001	-0.001	0.000	0.000	0.000	0.000
594	A	593	ARG	1	0.769	0.871	47.636	-0.037	-0.037	0.000	0.000	0.000	0.000
595	A	594	LYS	1	0.873	0.912	48.832	-0.052	-0.052	0.000	0.000	0.000	0.000
596	A	595	GLN	0	-0.037	0.003	54.512	0.000	0.000	0.000	0.000	0.000	0.000
597	A	596	LEU	0	-0.023	-0.024	57.327	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	597	LEU	0	0.019	0.012	52.408	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	598	GLN	0	-0.049	-0.036	56.401	0.000	0.000	0.000	0.000	0.000	0.000
600	A	599	TYR	0	0.010	0.005	58.861	0.000	0.000	0.000	0.000	0.000	0.000
601	A	600	ASP	-1	-0.792	-0.850	57.758	0.025	0.025	0.000	0.000	0.000	0.000
602	A	601	ASP	-1	-0.783	-0.862	55.197	0.038	0.038	0.000	0.000	0.000	0.000
603	A	602	VAL	0	0.038	0.029	58.303	0.000	0.000	0.000	0.000	0.000	0.000
604	A	603	LEU	0	0.041	0.020	61.931	0.000	0.000	0.000	0.000	0.000	0.000
605	A	604	ARG	1	0.698	0.830	54.483	-0.038	-0.038	0.000	0.000	0.000	0.000
606	A	605	GLN	0	-0.028	-0.030	57.561	0.000	0.000	0.000	0.000	0.000	0.000
607	A	606	GLN	0	0.015	0.005	59.632	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	607	ARG	1	0.924	0.969	57.182	-0.026	-0.026	0.000	0.000	0.000	0.000
609	A	608	GLU	-1	-0.863	-0.926	55.555	0.034	0.034	0.000	0.000	0.000	0.000
610	A	609	VAL	0	-0.004	0.005	59.360	0.000	0.000	0.000	0.000	0.000	0.000
611	A	610	ILE	0	0.024	0.013	61.971	0.000	0.000	0.000	0.000	0.000	0.000
612	A	611	TYR	0	0.008	-0.016	59.440	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	612	LYS	1	0.832	0.905	58.017	-0.030	-0.030	0.000	0.000	0.000	0.000
614	A	613	GLN	0	0.006	0.005	60.600	0.001	0.001	0.000	0.000	0.000	0.000
615	A	614	ARG	1	0.753	0.836	64.030	-0.016	-0.016	0.000	0.000	0.000	0.000
616	A	615	PHE	0	-0.017	-0.005	58.739	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	616	GLU	-1	-0.828	-0.916	61.408	0.028	0.028	0.000	0.000	0.000	0.000
618	A	617	VAL	0	-0.062	-0.023	64.219	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	618	ILE	0	-0.028	-0.021	63.360	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	619	ASP	-1	-0.939	-0.978	60.720	0.021	0.021	0.000	0.000	0.000	0.000
621	A	620	SER	0	-0.002	0.009	64.282	0.001	0.001	0.000	0.000	0.000	0.000
622	A	621	GLU	-1	-0.935	-0.975	67.347	0.017	0.017	0.000	0.000	0.000	0.000
623	A	622	ASN	0	-0.028	-0.025	70.083	-0.002	-0.002	0.000	0.000	0.000	0.000
624	A	623	LEU	0	0.031	0.019	70.106	0.001	0.001	0.000	0.000	0.000	0.000
625	A	624	ARG	1	0.866	0.952	72.712	-0.016	-0.016	0.000	0.000	0.000	0.000
626	A	625	GLU	-1	-0.859	-0.923	72.291	0.023	0.023	0.000	0.000	0.000	0.000
627	A	626	ILE	0	0.009	0.006	69.101	0.000	0.000	0.000	0.000	0.000	0.000
628	A	627	VAL	0	0.032	-0.006	73.572	0.000	0.000	0.000	0.000	0.000	0.000
629	A	628	GLU	-1	-0.877	-0.923	76.593	0.018	0.018	0.000	0.000	0.000	0.000
630	A	629	ASN	0	-0.064	-0.038	75.130	0.000	0.000	0.000	0.000	0.000	0.000
631	A	630	MET	0	-0.013	0.009	73.837	0.000	0.000	0.000	0.000	0.000	0.000
632	A	631	ILE	0	0.008	-0.001	77.443	0.000	0.000	0.000	0.000	0.000	0.000
633	A	632	LYS	1	0.810	0.890	79.470	-0.020	-0.020	0.000	0.000	0.000	0.000
634	A	633	SER	0	-0.021	-0.022	76.564	0.000	0.000	0.000	0.000	0.000	0.000
635	A	634	SER	0	-0.023	-0.031	79.762	0.000	0.000	0.000	0.000	0.000	0.000
636	A	635	LEU	0	-0.024	-0.002	82.125	0.000	0.000	0.000	0.000	0.000	0.000
637	A	636	GLU	-1	-0.878	-0.938	81.810	0.021	0.021	0.000	0.000	0.000	0.000
638	A	637	ARG	1	0.767	0.863	77.892	-0.019	-0.019	0.000	0.000	0.000	0.000
639	A	638	ALA	0	-0.012	-0.004	84.136	0.000	0.000	0.000	0.000	0.000	0.000
640	A	639	ILE	0	0.024	-0.006	87.476	0.000	0.000	0.000	0.000	0.000	0.000
641	A	640	ALA	0	-0.042	-0.004	85.839	0.000	0.000	0.000	0.000	0.000	0.000
642	A	641	ALA	0	-0.034	-0.011	87.812	0.000	0.000	0.000	0.000	0.000	0.000
643	A	642	TYR	0	-0.030	-0.012	89.286	0.000	0.000	0.000	0.000	0.000	0.000
644	A	643	THR	0	-0.075	-0.057	90.585	0.000	0.000	0.000	0.000	0.000	0.000
645	A	644	PRO	0	0.032	0.019	90.949	0.001	0.001	0.000	0.000	0.000	0.000
646	A	645	ARG	1	0.866	0.932	83.620	-0.021	-0.021	0.000	0.000	0.000	0.000
647	A	646	GLU	-1	-0.946	-0.982	90.368	0.019	0.019	0.000	0.000	0.000	0.000
648	A	647	GLU	-1	-0.857	-0.936	93.129	0.016	0.016	0.000	0.000	0.000	0.000
649	A	648	LEU	0	-0.072	-0.053	95.670	0.000	0.000	0.000	0.000	0.000	0.000
650	A	649	PRO	0	-0.073	-0.036	98.820	0.000	0.000	0.000	0.000	0.000	0.000
651	A	650	GLU	-1	-0.960	-0.984	100.923	0.013	0.013	0.000	0.000	0.000	0.000
652	A	651	GLU	-1	-0.932	-0.946	98.170	0.014	0.014	0.000	0.000	0.000	0.000
653	A	652	TRP	0	-0.041	-0.016	97.142	0.000	0.000	0.000	0.000	0.000	0.000
654	A	653	LYS	1	0.827	0.930	94.743	-0.017	-0.017	0.000	0.000	0.000	0.000
655	A	654	LEU	0	-0.027	-0.021	97.750	0.000	0.000	0.000	0.000	0.000	0.000
656	A	655	ASP	-1	-0.870	-0.942	97.280	0.014	0.014	0.000	0.000	0.000	0.000
657	A	656	GLY	0	0.002	0.004	96.637	0.000	0.000	0.000	0.000	0.000	0.000
658	A	657	LEU	0	-0.041	-0.005	90.919	0.000	0.000	0.000	0.000	0.000	0.000
659	A	658	VAL	0	0.004	-0.007	94.198	0.000	0.000	0.000	0.000	0.000	0.000
660	A	659	ASP	-1	-0.892	-0.949	95.894	0.011	0.011	0.000	0.000	0.000	0.000
661	A	660	LEU	0	-0.002	0.014	89.650	0.000	0.000	0.000	0.000	0.000	0.000
662	A	661	ILE	0	0.031	0.005	89.759	0.000	0.000	0.000	0.000	0.000	0.000
663	A	662	ASN	0	-0.015	0.009	91.902	0.000	0.000	0.000	0.000	0.000	0.000
664	A	663	THR	0	0.008	-0.002	92.342	0.000	0.000	0.000	0.000	0.000	0.000
665	A	664	THR	0	-0.139	-0.081	86.892	0.000	0.000	0.000	0.000	0.000	0.000
666	A	665	TYR	0	-0.015	-0.038	84.378	0.000	0.000	0.000	0.000	0.000	0.000
667	A	666	LEU	0	0.020	0.021	88.563	0.000	0.000	0.000	0.000	0.000	0.000
668	A	667	ASP	-1	-0.866	-0.914	91.732	0.011	0.011	0.000	0.000	0.000	0.000
669	A	668	GLU	-1	-0.829	-0.935	94.596	0.011	0.011	0.000	0.000	0.000	0.000
670	A	669	GLY	0	-0.020	-0.010	97.428	0.000	0.000	0.000	0.000	0.000	0.000
671	A	670	ALA	0	-0.047	-0.006	95.704	0.000	0.000	0.000	0.000	0.000	0.000
672	A	671	LEU	0	-0.044	-0.040	93.698	0.000	0.000	0.000	0.000	0.000	0.000
673	A	672	GLU	-1	-0.799	-0.908	97.974	0.011	0.011	0.000	0.000	0.000	0.000
674	A	673	LYS	1	0.843	0.923	99.983	-0.011	-0.011	0.000	0.000	0.000	0.000
675	A	674	SER	0	-0.088	-0.039	98.175	0.000	0.000	0.000	0.000	0.000	0.000
676	A	675	ASP	-1	-0.826	-0.912	96.643	0.015	0.015	0.000	0.000	0.000	0.000
677	A	676	ILE	0	0.002	0.009	95.155	0.000	0.000	0.000	0.000	0.000	0.000
678	A	677	PHE	0	0.031	0.005	98.037	0.000	0.000	0.000	0.000	0.000	0.000
679	A	678	GLY	0	-0.039	-0.003	100.083	0.000	0.000	0.000	0.000	0.000	0.000
680	A	679	LYS	1	0.800	0.885	95.504	-0.015	-0.015	0.000	0.000	0.000	0.000
681	A	680	GLU	-1	-0.829	-0.908	92.186	0.018	0.018	0.000	0.000	0.000	0.000
682	A	681	PRO	0	0.033	-0.003	88.751	0.000	0.000	0.000	0.000	0.000	0.000
683	A	682	ASP	-1	-0.950	-0.964	86.842	0.020	0.020	0.000	0.000	0.000	0.000
684	A	683	GLU	-1	-0.785	-0.889	88.725	0.017	0.017	0.000	0.000	0.000	0.000
685	A	684	MET	0	-0.046	-0.023	91.381	0.000	0.000	0.000	0.000	0.000	0.000
686	A	685	LEU	0	0.014	0.012	83.801	0.000	0.000	0.000	0.000	0.000	0.000
687	A	686	GLU	-1	-0.767	-0.881	84.721	0.019	0.019	0.000	0.000	0.000	0.000
688	A	687	LEU	0	-0.039	-0.016	88.081	0.000	0.000	0.000	0.000	0.000	0.000
689	A	688	ILE	0	0.011	-0.003	89.517	-0.001	-0.001	0.000	0.000	0.000	0.000
690	A	689	MET	0	-0.007	0.003	84.223	0.000	0.000	0.000	0.000	0.000	0.000
691	A	690	ASP	-1	-0.873	-0.923	87.489	0.016	0.016	0.000	0.000	0.000	0.000
692	A	691	ARG	1	0.768	0.874	89.392	-0.015	-0.015	0.000	0.000	0.000	0.000
693	A	692	ILE	0	0.013	0.011	85.079	-0.001	-0.001	0.000	0.000	0.000	0.000
694	A	693	ILE	0	-0.007	-0.004	83.038	0.000	0.000	0.000	0.000	0.000	0.000
695	A	694	THR	0	-0.024	-0.014	86.129	0.000	0.000	0.000	0.000	0.000	0.000
696	A	695	LYS	1	0.838	0.909	89.070	-0.012	-0.012	0.000	0.000	0.000	0.000
697	A	696	TYR	0	-0.063	-0.059	80.245	-0.001	-0.001	0.000	0.000	0.000	0.000
698	A	697	ASN	0	0.002	-0.008	83.392	0.000	0.000	0.000	0.000	0.000	0.000
699	A	698	GLU	-1	-0.939	-0.972	86.078	0.010	0.010	0.000	0.000	0.000	0.000
700	A	699	LYS	1	0.851	0.919	83.863	-0.012	-0.012	0.000	0.000	0.000	0.000
701	A	700	GLU	-1	-0.831	-0.904	80.743	0.014	0.014	0.000	0.000	0.000	0.000
702	A	701	GLU	-1	-0.985	-0.987	84.154	0.012	0.012	0.000	0.000	0.000	0.000
703	A	702	GLN	0	-0.069	-0.028	85.885	-0.001	-0.001	0.000	0.000	0.000	0.000
704	A	703	PHE	0	-0.055	-0.031	87.411	-0.001	-0.001	0.000	0.000	0.000	0.000
705	A	704	GLY	0	-0.032	-0.017	83.566	0.000	0.000	0.000	0.000	0.000	0.000
706	A	705	LYS	1	0.899	0.946	81.267	-0.009	-0.009	0.000	0.000	0.000	0.000
707	A	706	GLU	-1	-0.819	-0.911	76.235	0.011	0.011	0.000	0.000	0.000	0.000
708	A	707	GLN	0	-0.040	-0.024	77.426	0.000	0.000	0.000	0.000	0.000	0.000
709	A	708	MET	0	0.023	0.038	79.149	0.000	0.000	0.000	0.000	0.000	0.000
710	A	709	ARG	1	0.785	0.875	74.216	-0.015	-0.015	0.000	0.000	0.000	0.000
711	A	710	GLU	-1	-0.811	-0.908	72.024	0.014	0.014	0.000	0.000	0.000	0.000
712	A	711	PHE	0	-0.038	-0.013	75.314	0.000	0.000	0.000	0.000	0.000	0.000
713	A	712	GLU	-1	-0.765	-0.903	75.548	0.016	0.016	0.000	0.000	0.000	0.000
714	A	713	LYS	1	0.789	0.910	68.955	-0.015	-0.015	0.000	0.000	0.000	0.000
715	A	714	VAL	0	-0.012	-0.010	72.771	0.000	0.000	0.000	0.000	0.000	0.000
716	A	715	ILE	0	-0.022	-0.014	74.748	0.000	0.000	0.000	0.000	0.000	0.000
717	A	716	VAL	0	0.031	0.004	71.356	0.000	0.000	0.000	0.000	0.000	0.000
718	A	717	LEU	0	-0.011	0.005	67.965	0.000	0.000	0.000	0.000	0.000	0.000
719	A	718	ARG	1	0.846	0.929	71.515	-0.011	-0.011	0.000	0.000	0.000	0.000
720	A	719	ALA	0	0.022	0.028	74.156	0.000	0.000	0.000	0.000	0.000	0.000
721	A	720	VAL	0	0.011	-0.004	67.846	0.000	0.000	0.000	0.000	0.000	0.000
722	A	721	ASP	-1	-0.805	-0.872	68.386	0.015	0.015	0.000	0.000	0.000	0.000
723	A	722	SER	0	-0.065	-0.028	70.568	0.000	0.000	0.000	0.000	0.000	0.000
724	A	723	LYS	1	0.884	0.941	73.149	-0.014	-0.014	0.000	0.000	0.000	0.000
725	A	724	TRP	0	0.037	0.015	63.865	0.001	0.001	0.000	0.000	0.000	0.000
726	A	725	MET	0	-0.066	-0.028	69.594	0.000	0.000	0.000	0.000	0.000	0.000
727	A	726	ASP	-1	-0.873	-0.945	71.096	0.014	0.014	0.000	0.000	0.000	0.000
728	A	727	HIS	0	0.013	-0.004	67.547	0.000	0.000	0.000	0.000	0.000	0.000
729	A	728	ILE	0	-0.017	-0.009	66.035	0.001	0.001	0.000	0.000	0.000	0.000
730	A	729	ASP	-1	-0.869	-0.920	69.027	0.013	0.013	0.000	0.000	0.000	0.000
731	A	730	ALA	0	0.034	0.015	72.023	0.000	0.000	0.000	0.000	0.000	0.000
732	A	731	MET	0	0.042	0.008	66.338	0.001	0.001	0.000	0.000	0.000	0.000
733	A	732	ASP	-1	-0.918	-0.939	67.403	0.018	0.018	0.000	0.000	0.000	0.000
734	A	733	GLN	0	0.018	-0.002	69.399	0.000	0.000	0.000	0.000	0.000	0.000
735	A	734	LEU	0	-0.013	0.002	70.274	0.000	0.000	0.000	0.000	0.000	0.000
736	A	735	ARG	1	0.813	0.892	61.243	-0.023	-0.023	0.000	0.000	0.000	0.000
737	A	736	GLN	0	-0.102	-0.080	69.280	0.000	0.000	0.000	0.000	0.000	0.000
738	A	737	GLY	0	0.023	0.010	71.167	0.000	0.000	0.000	0.000	0.000	0.000
739	A	738	ILE	0	0.014	0.019	68.877	0.000	0.000	0.000	0.000	0.000	0.000
740	A	739	HIS	0	-0.034	-0.026	71.853	0.001	0.001	0.000	0.000	0.000	0.000
741	A	740	LEU	0	-0.072	-0.027	73.376	0.000	0.000	0.000	0.000	0.000	0.000
742	A	741	ARG	1	0.765	0.870	74.704	-0.019	-0.019	0.000	0.000	0.000	0.000
743	A	742	ALA	0	-0.002	0.006	72.071	0.001	0.001	0.000	0.000	0.000	0.000
744	A	743	TYR	0	0.027	0.017	74.085	-0.001	-0.001	0.000	0.000	0.000	0.000
745	A	744	ALA	0	0.025	0.001	73.992	0.001	0.001	0.000	0.000	0.000	0.000
746	A	745	GLN	0	-0.070	-0.050	71.824	0.000	0.000	0.000	0.000	0.000	0.000
747	A	746	THR	0	0.019	0.026	70.546	0.001	0.001	0.000	0.000	0.000	0.000
748	A	747	ASN	0	-0.015	-0.009	63.447	-0.002	-0.002	0.000	0.000	0.000	0.000
749	A	748	PRO	0	0.069	0.019	67.494	0.000	0.000	0.000	0.000	0.000	0.000
750	A	749	LEU	0	-0.033	0.014	61.969	0.000	0.000	0.000	0.000	0.000	0.000
751	A	750	ARG	1	0.958	0.970	65.698	-0.032	-0.032	0.000	0.000	0.000	0.000
752	A	751	GLU	-1	-0.877	-0.944	67.085	0.026	0.026	0.000	0.000	0.000	0.000
753	A	752	TYR	0	-0.028	-0.022	64.613	0.000	0.000	0.000	0.000	0.000	0.000
754	A	753	GLN	0	-0.016	-0.015	61.806	0.000	0.000	0.000	0.000	0.000	0.000
755	A	754	MET	0	-0.028	0.002	66.495	0.000	0.000	0.000	0.000	0.000	0.000
756	A	755	GLU	-1	-0.801	-0.899	69.872	0.021	0.021	0.000	0.000	0.000	0.000
757	A	756	GLY	0	0.055	0.014	68.061	-0.001	-0.001	0.000	0.000	0.000	0.000
758	A	757	PHE	0	-0.064	-0.018	66.604	0.000	0.000	0.000	0.000	0.000	0.000
759	A	758	ALA	0	0.067	0.033	69.043	0.000	0.000	0.000	0.000	0.000	0.000
760	A	759	MET	0	-0.065	-0.025	71.332	-0.001	-0.001	0.000	0.000	0.000	0.000
761	A	760	PHE	0	-0.002	-0.003	65.979	-0.001	-0.001	0.000	0.000	0.000	0.000
762	A	761	GLU	-1	-0.888	-0.954	70.418	0.026	0.026	0.000	0.000	0.000	0.000
763	A	762	HIS	0	0.051	0.041	72.782	0.000	0.000	0.000	0.000	0.000	0.000
764	A	763	MET	0	-0.033	0.003	68.038	-0.001	-0.001	0.000	0.000	0.000	0.000
765	A	764	ILE	0	-0.015	-0.011	69.111	-0.001	-0.001	0.000	0.000	0.000	0.000
766	A	765	GLU	-1	-0.832	-0.919	73.207	0.019	0.019	0.000	0.000	0.000	0.000
767	A	766	SER	0	-0.029	-0.027	76.438	-0.001	-0.001	0.000	0.000	0.000	0.000
768	A	767	ILE	0	-0.069	-0.037	71.180	-0.001	-0.001	0.000	0.000	0.000	0.000
769	A	768	GLU	-1	-0.790	-0.879	74.893	0.020	0.020	0.000	0.000	0.000	0.000
770	A	769	ASP	-1	-0.766	-0.839	77.360	0.017	0.017	0.000	0.000	0.000	0.000
771	A	770	GLU	-1	-0.878	-0.935	78.076	0.013	0.013	0.000	0.000	0.000	0.000
772	A	771	VAL	0	-0.013	-0.018	75.438	-0.001	-0.001	0.000	0.000	0.000	0.000
773	A	772	ALA	0	0.009	0.010	78.877	0.000	0.000	0.000	0.000	0.000	0.000
774	A	773	LYS	1	0.874	0.952	81.595	-0.012	-0.012	0.000	0.000	0.000	0.000
775	A	774	PHE	0	-0.081	-0.050	80.357	-0.001	-0.001	0.000	0.000	0.000	0.000
776	A	775	VAL	0	-0.014	-0.014	79.005	0.000	0.000	0.000	0.000	0.000	0.000
777	A	776	MET	0	-0.004	0.011	82.279	0.000	0.000	0.000	0.000	0.000	0.000
778	A	777	LYS	1	0.824	0.931	85.728	-0.011	-0.011	0.000	0.000	0.000	0.000
779	A	778	ALA	0	0.003	0.020	84.909	0.000	0.000	0.000	0.000	0.000	0.000
780	A	779	GLU	-1	-0.917	-0.953	86.077	0.010	0.010	0.000	0.000	0.000	0.000
781	A	780	ILE	0	-0.046	-0.019	81.792	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)