FMO DATABASE

FMODB ID: J2MN9

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	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	781
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-19316092.718355
FMO2-HF: Nuclear repulsion	19000817.4538
FMO2-HF: Total energy	-315275.264555
FMO2-MP2: Total energy	-316185.146812

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.
-12.649	-8.483	0.675	-1.864	-2.977	0.012

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 : 0.051 / 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	0.050	0.017	3.517	-1.964	-0.040	0.011	-0.813	-1.122	0.004
4	A	3	GLY	0	0.014	0.018	2.631	-5.022	-3.509	0.648	-0.898	-1.263	0.007
5	A	4	ILE	0	-0.026	-0.032	3.450	-1.934	-1.205	0.016	-0.153	-0.592	0.001
6	A	5	LEU	0	-0.013	-0.004	5.727	-0.319	-0.319	0.000	0.000	0.000	0.000
7	A	6	ASN	0	-0.051	-0.030	6.856	-0.818	-0.818	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.917	0.978	5.451	-2.536	-2.536	0.000	0.000	0.000	0.000
9	A	8	MET	0	-0.013	0.004	9.271	-0.105	-0.105	0.000	0.000	0.000	0.000
10	A	9	PHE	0	0.075	0.010	9.891	0.000	0.000	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.870	-0.937	14.159	0.652	0.652	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.019	0.007	15.785	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	12	THR	0	0.006	0.016	18.642	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.916	0.947	17.003	-0.571	-0.571	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.866	0.936	14.231	-0.562	-0.562	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.034	-0.021	15.178	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.023	0.014	13.744	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	17	ASN	0	-0.019	-0.019	17.955	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.853	0.884	20.543	-0.200	-0.200	0.000	0.000	0.000	0.000
20	A	19	TYR	0	0.022	0.000	22.251	0.007	0.007	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.815	-0.899	17.506	0.441	0.441	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.764	0.881	17.159	-0.428	-0.428	0.000	0.000	0.000	0.000
23	A	22	ILE	0	0.065	0.038	17.940	0.015	0.015	0.000	0.000	0.000	0.000
24	A	23	ALA	0	0.003	0.008	18.954	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	24	ASN	0	-0.068	-0.054	13.452	0.030	0.030	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.785	-0.873	15.718	0.452	0.452	0.000	0.000	0.000	0.000
27	A	26	ILE	0	-0.005	-0.003	17.427	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.864	-0.914	14.617	0.143	0.143	0.000	0.000	0.000	0.000
29	A	28	ALA	0	-0.064	-0.031	13.749	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.015	0.010	14.811	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.890	0.939	11.935	-0.103	-0.103	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.039	0.009	17.282	-0.040	-0.040	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.950	-0.976	18.456	0.095	0.095	0.000	0.000	0.000	0.000
34	A	33	TYR	0	-0.014	-0.022	21.017	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.923	-0.937	17.749	-0.147	-0.147	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.047	-0.031	20.299	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.025	0.022	24.130	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	37	SER	0	0.059	0.021	27.006	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.752	-0.882	30.492	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.909	-0.950	32.475	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	40	ALA	0	-0.016	-0.015	30.737	0.009	0.009	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.055	-0.032	27.458	0.011	0.011	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.856	0.913	30.469	0.021	0.021	0.000	0.000	0.000	0.000
44	A	43	HIS	0	-0.066	-0.042	33.453	0.005	0.005	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.861	0.918	27.477	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	45	THR	0	-0.004	-0.006	31.787	0.012	0.012	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.013	-0.001	34.523	0.005	0.005	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.745	-0.843	30.397	0.051	0.051	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.060	-0.042	27.873	0.009	0.009	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.932	0.977	33.304	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.879	-0.926	36.011	0.050	0.050	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.759	0.824	27.168	-0.115	-0.115	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.040	-0.015	34.499	0.005	0.005	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.921	-0.954	36.478	0.058	0.058	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.758	0.886	35.656	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	55	GLY	0	-0.013	-0.011	36.978	0.006	0.006	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.035	0.008	32.279	0.007	0.007	0.000	0.000	0.000	0.000
58	A	57	THR	0	0.012	-0.031	32.298	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	58	THR	0	0.050	0.004	32.111	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.879	-0.943	29.639	0.169	0.169	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.874	-0.899	28.047	0.180	0.180	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.031	-0.010	27.256	0.008	0.008	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.005	0.024	25.255	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.007	-0.011	20.869	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.739	-0.842	23.630	0.131	0.131	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.026	0.020	24.921	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	66	PHE	0	-0.023	-0.035	25.083	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.005	0.005	22.230	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	68	VAL	0	0.007	0.004	23.802	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.006	0.011	26.909	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.775	0.872	18.083	-0.097	-0.097	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.776	-0.869	23.308	-0.087	-0.087	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.031	0.004	25.295	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	73	SER	0	0.002	-0.012	27.288	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.759	0.876	19.800	0.100	0.100	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.733	0.847	25.482	0.054	0.054	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.017	0.004	29.014	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	77	THR	0	-0.043	-0.037	29.863	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	78	GLY	0	-0.006	0.011	27.652	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	79	MET	0	-0.087	-0.042	26.002	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	80	PHE	0	0.029	0.019	18.434	0.012	0.012	0.000	0.000	0.000	0.000
82	A	81	PRO	0	-0.001	0.000	22.822	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	PHE	0	0.037	0.027	20.860	0.009	0.009	0.000	0.000	0.000	0.000
84	A	83	LYN	0	0.090	0.025	16.629	0.015	0.015	0.000	0.000	0.000	0.000
85	A	84	VAL	0	-0.008	-0.012	20.569	0.022	0.022	0.000	0.000	0.000	0.000
86	A	85	GLN	0	0.011	-0.001	23.211	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	LEU	0	0.016	0.017	20.549	0.003	0.003	0.000	0.000	0.000	0.000
88	A	87	MET	0	-0.060	-0.025	19.658	0.008	0.008	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.022	0.008	24.488	0.000	0.000	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.052	0.016	27.630	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.010	-0.009	24.506	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.018	0.000	27.874	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.014	-0.015	30.065	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	93	HIS	0	0.014	-0.009	30.445	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.800	-0.884	29.558	0.185	0.185	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.017	0.013	32.768	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	96	ASN	0	-0.036	-0.012	32.858	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	97	ILE	0	0.023	0.004	35.338	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.005	0.014	30.849	0.011	0.011	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.803	-0.908	32.070	0.092	0.092	0.000	0.000	0.000	0.000
101	A	100	MET	0	-0.003	0.000	29.410	0.009	0.009	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.805	0.892	30.691	-0.097	-0.097	0.000	0.000	0.000	0.000
103	A	102	THR	0	0.053	0.011	32.031	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	GLY	0	0.026	0.023	31.591	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.863	-0.941	26.360	0.032	0.032	0.000	0.000	0.000	0.000
106	A	105	GLY	0	0.010	0.025	28.369	0.004	0.004	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.806	0.877	30.524	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	107	THR	0	0.046	0.016	32.452	0.007	0.007	0.000	0.000	0.000	0.000
109	A	108	LEU	0	0.061	0.037	27.976	0.003	0.003	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.069	-0.030	29.016	0.008	0.008	0.000	0.000	0.000	0.000
111	A	110	SER	0	-0.001	-0.014	30.248	0.009	0.009	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.013	-0.024	31.362	0.004	0.004	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.020	-0.002	26.784	0.002	0.002	0.000	0.000	0.000	0.000
114	A	113	PRO	0	0.003	0.008	30.662	0.004	0.004	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.024	0.020	32.503	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	TYR	0	0.024	-0.007	31.123	0.001	0.001	0.000	0.000	0.000	0.000
117	A	116	LEU	0	-0.040	-0.014	29.982	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	ASN	0	-0.077	-0.057	33.410	0.004	0.004	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.055	0.032	36.639	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	119	LEU	0	-0.046	-0.013	33.000	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.015	-0.021	37.697	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.005	0.015	40.196	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.835	0.910	42.252	-0.077	-0.077	0.000	0.000	0.000	0.000
124	A	123	GLY	0	0.024	0.030	43.047	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	124	VAL	0	-0.043	-0.017	38.854	0.005	0.005	0.000	0.000	0.000	0.000
126	A	125	HIS	0	0.016	0.010	42.155	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	126	VAL	0	0.008	0.011	39.374	0.005	0.005	0.000	0.000	0.000	0.000
128	A	127	VAL	0	-0.022	-0.010	41.956	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	128	THR	0	0.030	0.021	42.560	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	VAL	0	0.002	-0.016	44.351	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	ASN	0	0.008	0.006	46.659	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.748	-0.900	47.218	0.009	0.009	0.000	0.000	0.000	0.000
133	A	132	TYR	0	-0.035	0.015	44.241	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.005	-0.016	41.953	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	134	ALA	0	0.027	0.009	43.058	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	SER	0	0.023	-0.018	44.175	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.777	0.881	39.225	0.000	0.000	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.808	-0.903	39.131	0.005	0.005	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.027	0.024	39.723	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.828	-0.893	40.930	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	140	GLN	0	-0.035	-0.025	37.095	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	141	MET	0	-0.056	-0.035	33.798	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	GLY	0	0.046	0.031	36.733	0.003	0.003	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.854	0.911	37.054	0.031	0.031	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.041	-0.018	31.526	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	145	PHE	0	0.016	-0.005	34.796	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.890	-0.935	36.778	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	147	PHE	0	-0.055	-0.016	31.326	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.023	-0.006	31.317	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	GLY	0	-0.049	-0.006	35.434	0.006	0.006	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.045	-0.006	36.724	0.005	0.005	0.000	0.000	0.000	0.000
152	A	151	THR	0	0.010	-0.020	40.138	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	152	VAL	0	-0.012	-0.012	40.453	0.005	0.005	0.000	0.000	0.000	0.000
154	A	153	GLY	0	0.027	0.028	43.569	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	154	LEU	0	-0.059	-0.033	45.849	0.002	0.002	0.000	0.000	0.000	0.000
156	A	155	ASN	0	0.029	0.006	48.052	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.033	-0.036	49.751	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	ASN	0	-0.064	-0.056	53.051	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.041	-0.019	56.165	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	MET	0	-0.055	0.023	52.306	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	SER	0	0.004	0.008	57.360	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	LYS	1	0.918	0.945	58.268	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	162	ASP	-1	-0.840	-0.908	58.124	0.013	0.013	0.000	0.000	0.000	0.000
164	A	163	GLU	-1	-0.882	-0.954	54.746	0.004	0.004	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.760	0.854	54.088	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.842	0.907	53.323	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.930	-0.954	51.937	0.015	0.015	0.000	0.000	0.000	0.000
168	A	167	ALA	0	-0.028	-0.011	49.783	0.001	0.001	0.000	0.000	0.000	0.000
169	A	168	TYR	0	-0.043	-0.063	48.595	0.003	0.003	0.000	0.000	0.000	0.000
170	A	169	ALA	0	-0.026	0.003	48.936	0.004	0.004	0.000	0.000	0.000	0.000
171	A	170	ALA	0	-0.005	0.020	45.602	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.839	-0.914	41.184	0.034	0.034	0.000	0.000	0.000	0.000
173	A	172	ILE	0	-0.050	-0.030	38.011	0.006	0.006	0.000	0.000	0.000	0.000
174	A	173	THR	0	-0.006	0.000	42.484	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	174	TYR	0	0.034	0.016	38.175	0.004	0.004	0.000	0.000	0.000	0.000
176	A	175	SER	0	0.057	0.023	44.784	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	176	THR	0	-0.001	0.006	46.449	0.002	0.002	0.000	0.000	0.000	0.000
178	A	177	ASN	0	0.074	0.006	46.583	0.004	0.004	0.000	0.000	0.000	0.000
179	A	178	ASN	0	0.000	-0.003	49.532	0.001	0.001	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.740	-0.848	52.345	0.019	0.019	0.000	0.000	0.000	0.000
181	A	180	LEU	0	-0.007	0.024	47.155	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.050	0.022	51.848	0.001	0.001	0.000	0.000	0.000	0.000
183	A	182	PHE	0	-0.006	-0.023	54.009	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.754	-0.821	54.370	0.022	0.022	0.000	0.000	0.000	0.000
185	A	184	TYR	0	0.068	0.043	53.893	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.042	-0.013	55.908	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.831	0.888	57.454	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.751	-0.880	56.506	0.026	0.026	0.000	0.000	0.000	0.000
189	A	188	ASN	0	-0.061	-0.040	57.355	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	MET	0	-0.027	-0.009	61.240	0.000	0.000	0.000	0.000	0.000	0.000
191	A	190	VAL	0	-0.084	-0.021	61.779	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	191	LEU	0	0.020	0.026	64.739	0.001	0.001	0.000	0.000	0.000	0.000
193	A	192	TYR	0	0.026	0.003	65.748	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	LYS	1	0.945	0.973	59.297	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.844	-0.921	60.304	0.026	0.026	0.000	0.000	0.000	0.000
196	A	195	GLN	0	-0.019	-0.022	60.972	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	MET	0	-0.058	-0.007	56.724	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	197	VAL	0	-0.064	-0.039	55.370	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	198	GLN	0	-0.041	-0.034	52.124	0.002	0.002	0.000	0.000	0.000	0.000
200	A	199	ARG	1	0.863	0.937	46.149	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	200	PRO	0	0.009	-0.007	49.225	0.001	0.001	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.016	0.000	47.992	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	HIS	0	-0.007	0.001	39.917	0.008	0.008	0.000	0.000	0.000	0.000
204	A	203	PHE	0	0.005	-0.017	35.993	0.006	0.006	0.000	0.000	0.000	0.000
205	A	204	ALA	0	0.036	0.030	42.032	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	205	VAL	0	-0.058	-0.024	36.746	0.006	0.006	0.000	0.000	0.000	0.000
207	A	206	ILE	0	0.011	-0.003	39.710	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.780	-0.887	38.582	0.044	0.044	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.882	-0.944	40.007	0.035	0.035	0.000	0.000	0.000	0.000
210	A	209	VAL	0	0.031	0.011	38.942	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.776	-0.861	41.240	0.057	0.057	0.000	0.000	0.000	0.000
212	A	211	SER	0	-0.044	-0.009	42.966	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	212	ILE	0	0.023	0.013	45.203	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.003	0.000	43.183	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	ILE	0	-0.064	-0.010	44.181	0.002	0.002	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.849	-0.904	47.273	0.047	0.047	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.918	-0.962	49.069	0.032	0.032	0.000	0.000	0.000	0.000
218	A	217	ALA	0	0.045	0.041	49.632	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	218	ARG	1	0.822	0.848	51.036	-0.042	-0.042	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.015	-0.006	53.041	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	220	PRO	0	-0.020	-0.016	55.509	0.001	0.001	0.000	0.000	0.000	0.000
222	A	221	LEU	0	-0.052	-0.002	54.059	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	222	ILE	0	0.004	-0.014	58.612	0.001	0.001	0.000	0.000	0.000	0.000
224	A	223	ILE	0	0.013	0.021	60.915	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	224	SER	0	0.008	-0.007	64.299	0.001	0.001	0.000	0.000	0.000	0.000
226	A	225	GLY	0	-0.002	0.001	67.913	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	GLN	0	-0.019	-0.016	71.028	0.000	0.000	0.000	0.000	0.000	0.000
228	A	227	ALA	0	-0.008	0.007	72.888	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	228	ALA	0	-0.004	-0.007	75.119	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.829	0.931	74.485	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	230	SER	0	0.013	0.009	78.224	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	231	THR	0	0.082	0.022	81.510	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.922	0.954	83.948	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	233	LEU	0	0.037	0.017	81.093	0.000	0.000	0.000	0.000	0.000	0.000
235	A	234	TYR	0	0.020	0.015	78.196	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	VAL	0	0.011	0.011	84.950	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	GLN	0	0.002	0.005	87.794	0.000	0.000	0.000	0.000	0.000	0.000
238	A	237	ALA	0	0.049	0.034	85.286	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	ASN	0	0.013	0.000	87.328	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	ALA	0	-0.053	-0.032	89.189	0.000	0.000	0.000	0.000	0.000	0.000
241	A	240	PHE	0	0.022	0.019	88.762	0.000	0.000	0.000	0.000	0.000	0.000
242	A	241	VAL	0	0.059	0.025	87.350	0.000	0.000	0.000	0.000	0.000	0.000
243	A	242	ARG	1	0.869	0.955	90.712	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	243	THR	0	-0.081	-0.039	93.945	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.094	-0.025	89.460	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	LYS	1	0.892	0.930	93.874	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	246	ALA	0	-0.003	-0.010	93.131	0.000	0.000	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.885	-0.936	90.699	0.020	0.020	0.000	0.000	0.000	0.000
249	A	248	LYS	1	0.833	0.902	91.963	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.753	-0.871	91.747	0.018	0.018	0.000	0.000	0.000	0.000
251	A	250	TYR	0	0.006	-0.007	87.503	0.000	0.000	0.000	0.000	0.000	0.000
252	A	251	THR	0	0.023	0.024	84.650	0.000	0.000	0.000	0.000	0.000	0.000
253	A	252	TYR	0	-0.028	-0.038	84.272	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	253	ASP	-1	-0.811	-0.862	80.610	0.023	0.023	0.000	0.000	0.000	0.000
255	A	254	ILE	0	-0.017	-0.005	83.796	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	255	LYS	1	0.879	0.942	78.220	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	256	THR	0	-0.057	-0.056	76.641	0.000	0.000	0.000	0.000	0.000	0.000
258	A	257	LYS	1	0.893	0.929	79.056	-0.017	-0.017	0.000	0.000	0.000	0.000
259	A	258	ALA	0	-0.010	0.004	78.562	0.000	0.000	0.000	0.000	0.000	0.000
260	A	259	VAL	0	0.033	0.005	80.237	0.000	0.000	0.000	0.000	0.000	0.000
261	A	260	GLN	0	-0.011	0.006	79.363	0.001	0.001	0.000	0.000	0.000	0.000
262	A	261	LEU	0	0.055	0.039	83.274	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	262	THR	0	-0.018	-0.025	85.213	0.001	0.001	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.814	-0.913	87.598	0.025	0.025	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.849	-0.878	89.046	0.021	0.021	0.000	0.000	0.000	0.000
266	A	265	GLY	0	0.052	0.024	89.861	0.000	0.000	0.000	0.000	0.000	0.000
267	A	266	MET	0	-0.035	-0.014	84.255	0.000	0.000	0.000	0.000	0.000	0.000
268	A	267	THR	0	0.057	0.027	87.980	0.000	0.000	0.000	0.000	0.000	0.000
269	A	268	LYS	1	0.746	0.847	90.848	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	269	ALA	0	-0.008	-0.013	87.609	0.000	0.000	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.789	-0.885	86.053	0.024	0.024	0.000	0.000	0.000	0.000
272	A	271	LYS	1	0.934	0.968	89.318	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	272	ALA	0	-0.086	-0.054	91.761	0.000	0.000	0.000	0.000	0.000	0.000
274	A	273	PHE	0	-0.081	-0.059	88.004	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	274	GLY	0	-0.019	0.010	89.285	0.000	0.000	0.000	0.000	0.000	0.000
276	A	275	ILE	0	-0.076	-0.040	84.731	0.000	0.000	0.000	0.000	0.000	0.000
277	A	276	ASP	-1	-0.856	-0.927	86.076	0.024	0.024	0.000	0.000	0.000	0.000
278	A	277	ASN	0	0.046	0.017	80.662	0.000	0.000	0.000	0.000	0.000	0.000
279	A	278	LEU	0	-0.032	-0.026	82.531	0.000	0.000	0.000	0.000	0.000	0.000
280	A	279	PHE	0	-0.027	-0.025	78.253	0.000	0.000	0.000	0.000	0.000	0.000
281	A	280	ASP	-1	-0.864	-0.912	78.014	0.030	0.030	0.000	0.000	0.000	0.000
282	A	281	VAL	0	0.059	0.023	73.339	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	282	LYS	1	0.885	0.949	76.133	-0.029	-0.029	0.000	0.000	0.000	0.000
284	A	283	HIS	1	0.801	0.888	78.192	-0.027	-0.027	0.000	0.000	0.000	0.000
285	A	284	VAL	0	0.025	0.032	73.700	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	ALA	0	0.093	0.053	77.104	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	286	LEU	0	-0.029	-0.016	78.134	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	287	ASN	0	0.021	0.009	78.946	0.000	0.000	0.000	0.000	0.000	0.000
289	A	288	HIS	0	-0.007	0.005	74.641	0.000	0.000	0.000	0.000	0.000	0.000
290	A	289	HIS	0	-0.035	-0.045	78.746	0.000	0.000	0.000	0.000	0.000	0.000
291	A	290	ILE	0	-0.013	0.003	81.534	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	291	ASN	0	0.021	0.015	78.731	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	292	GLN	0	0.000	-0.016	76.750	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	293	ALA	0	-0.009	-0.006	81.370	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.002	0.009	84.469	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	295	LYS	1	0.939	0.976	78.104	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	296	ALA	0	0.003	-0.010	83.552	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	297	HIS	0	-0.052	-0.034	85.061	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	298	VAL	0	-0.028	0.008	86.829	0.000	0.000	0.000	0.000	0.000	0.000
300	A	299	ALA	0	-0.022	-0.001	82.862	0.000	0.000	0.000	0.000	0.000	0.000
301	A	300	MET	0	-0.069	-0.016	80.708	0.000	0.000	0.000	0.000	0.000	0.000
302	A	301	GLN	0	-0.057	-0.040	85.214	0.000	0.000	0.000	0.000	0.000	0.000
303	A	302	LYS	1	0.863	0.922	87.420	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	303	ASP	-1	-0.868	-0.937	88.954	0.009	0.009	0.000	0.000	0.000	0.000
305	A	304	VAL	0	-0.052	-0.022	86.417	0.000	0.000	0.000	0.000	0.000	0.000
306	A	305	ASP	-1	-0.851	-0.912	83.147	0.015	0.015	0.000	0.000	0.000	0.000
307	A	306	TYR	0	-0.051	-0.054	83.045	0.000	0.000	0.000	0.000	0.000	0.000
308	A	307	VAL	0	0.026	0.021	85.002	0.000	0.000	0.000	0.000	0.000	0.000
309	A	308	VAL	0	-0.001	-0.009	86.660	0.000	0.000	0.000	0.000	0.000	0.000
310	A	309	GLU	-1	-0.879	-0.936	86.525	0.006	0.006	0.000	0.000	0.000	0.000
311	A	310	ASP	-1	-0.939	-0.979	87.691	0.006	0.006	0.000	0.000	0.000	0.000
312	A	311	GLY	0	-0.013	-0.009	88.222	0.000	0.000	0.000	0.000	0.000	0.000
313	A	312	GLN	0	0.010	0.005	82.741	0.001	0.001	0.000	0.000	0.000	0.000
314	A	313	VAL	0	0.015	0.024	83.136	0.000	0.000	0.000	0.000	0.000	0.000
315	A	314	VAL	0	-0.011	-0.013	81.662	0.000	0.000	0.000	0.000	0.000	0.000
316	A	315	ILE	0	0.020	0.001	77.180	0.000	0.000	0.000	0.000	0.000	0.000
317	A	316	VAL	0	-0.001	0.003	80.838	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	317	ASP	-1	-0.857	-0.906	77.694	0.012	0.012	0.000	0.000	0.000	0.000
319	A	318	SER	0	0.001	-0.006	79.584	0.000	0.000	0.000	0.000	0.000	0.000
320	A	319	PHE	0	-0.014	-0.005	77.852	0.000	0.000	0.000	0.000	0.000	0.000
321	A	320	THR	0	-0.065	-0.058	78.933	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	321	GLY	0	-0.024	-0.001	82.055	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	322	ARG	1	0.898	0.948	80.550	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	323	LEU	0	0.041	0.034	81.551	0.001	0.001	0.000	0.000	0.000	0.000
325	A	324	MET	0	-0.069	-0.041	75.315	0.000	0.000	0.000	0.000	0.000	0.000
326	A	325	LYS	1	0.868	0.904	78.028	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	326	GLY	0	0.044	0.040	75.569	0.000	0.000	0.000	0.000	0.000	0.000
328	A	327	ARG	1	0.887	0.949	72.079	-0.013	-0.013	0.000	0.000	0.000	0.000
329	A	328	ARG	1	0.899	0.928	74.995	-0.014	-0.014	0.000	0.000	0.000	0.000
330	A	329	TYR	0	0.002	-0.016	74.986	0.001	0.001	0.000	0.000	0.000	0.000
331	A	330	SER	0	-0.027	-0.047	71.596	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	331	GLU	-1	-0.767	-0.856	70.795	0.023	0.023	0.000	0.000	0.000	0.000
333	A	332	GLY	0	0.041	0.039	74.188	0.000	0.000	0.000	0.000	0.000	0.000
334	A	333	LEU	0	-0.007	-0.009	77.336	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	334	HIS	0	0.001	0.017	78.378	0.000	0.000	0.000	0.000	0.000	0.000
336	A	335	GLN	0	0.025	0.018	77.243	0.000	0.000	0.000	0.000	0.000	0.000
337	A	336	ALA	0	-0.005	0.003	81.615	0.000	0.000	0.000	0.000	0.000	0.000
338	A	337	ILE	0	-0.014	-0.013	82.016	0.000	0.000	0.000	0.000	0.000	0.000
339	A	338	GLU	-1	-0.759	-0.862	82.627	0.012	0.012	0.000	0.000	0.000	0.000
340	A	339	ALA	0	0.022	0.007	85.890	0.000	0.000	0.000	0.000	0.000	0.000
341	A	340	LYS	1	0.795	0.909	87.593	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	341	GLU	-1	-0.906	-0.943	88.623	0.012	0.012	0.000	0.000	0.000	0.000
343	A	342	GLY	0	-0.043	-0.017	90.759	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	343	LEU	0	-0.068	-0.026	87.677	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	344	GLU	-1	-0.910	-0.948	85.291	0.010	0.010	0.000	0.000	0.000	0.000
346	A	345	ILE	0	-0.062	-0.032	82.907	0.000	0.000	0.000	0.000	0.000	0.000
347	A	346	GLN	0	-0.024	-0.014	80.648	0.000	0.000	0.000	0.000	0.000	0.000
348	A	347	ASN	0	-0.062	-0.036	78.827	0.001	0.001	0.000	0.000	0.000	0.000
349	A	348	GLU	-1	-0.822	-0.909	73.570	0.018	0.018	0.000	0.000	0.000	0.000
350	A	349	SER	0	0.000	0.003	71.343	0.000	0.000	0.000	0.000	0.000	0.000
351	A	350	MET	0	0.004	-0.002	72.043	0.001	0.001	0.000	0.000	0.000	0.000
352	A	351	THR	0	0.011	0.009	65.509	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	352	LEU	0	0.012	-0.005	67.034	0.000	0.000	0.000	0.000	0.000	0.000
354	A	353	ALA	0	0.024	0.016	62.349	0.001	0.001	0.000	0.000	0.000	0.000
355	A	354	THR	0	0.013	-0.004	61.207	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	355	ILE	0	-0.009	0.007	54.809	0.002	0.002	0.000	0.000	0.000	0.000
357	A	356	THR	0	0.016	0.015	54.624	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	357	PHE	0	0.043	0.013	49.933	0.001	0.001	0.000	0.000	0.000	0.000
359	A	358	GLN	0	-0.001	0.001	49.532	0.004	0.004	0.000	0.000	0.000	0.000
360	A	359	ASN	0	0.012	-0.017	49.953	0.006	0.006	0.000	0.000	0.000	0.000
361	A	360	TYR	0	0.041	0.063	49.695	0.001	0.001	0.000	0.000	0.000	0.000
362	A	361	PHE	0	0.054	-0.005	46.271	0.001	0.001	0.000	0.000	0.000	0.000
363	A	362	ARG	1	0.790	0.906	46.880	-0.060	-0.060	0.000	0.000	0.000	0.000
364	A	363	MET	0	-0.024	0.003	48.503	0.002	0.002	0.000	0.000	0.000	0.000
365	A	364	TYR	0	-0.065	-0.047	44.729	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	365	GLU	-1	-0.862	-0.901	42.821	0.081	0.081	0.000	0.000	0.000	0.000
367	A	366	LYS	1	0.820	0.901	34.842	-0.103	-0.103	0.000	0.000	0.000	0.000
368	A	367	LEU	0	0.030	0.002	40.371	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	368	ALA	0	0.019	0.017	35.950	0.008	0.008	0.000	0.000	0.000	0.000
370	A	369	GLY	0	0.014	0.003	36.708	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	370	MET	0	-0.040	-0.003	34.419	0.010	0.010	0.000	0.000	0.000	0.000
372	A	371	THR	0	0.018	-0.018	35.677	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	372	GLY	0	0.027	0.042	34.767	0.008	0.008	0.000	0.000	0.000	0.000
374	A	373	THR	0	-0.123	-0.069	35.815	0.003	0.003	0.000	0.000	0.000	0.000
375	A	374	ALA	0	0.056	0.015	36.892	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	375	LYS	1	0.811	0.880	32.446	-0.151	-0.151	0.000	0.000	0.000	0.000
377	A	376	THR	0	-0.060	-0.041	36.698	0.005	0.005	0.000	0.000	0.000	0.000
378	A	377	GLU	-1	-0.746	-0.852	39.892	0.068	0.068	0.000	0.000	0.000	0.000
379	A	378	GLU	-1	-0.804	-0.870	35.245	0.144	0.144	0.000	0.000	0.000	0.000
380	A	379	GLU	-1	-0.885	-0.946	39.472	0.093	0.093	0.000	0.000	0.000	0.000
381	A	380	GLU	-1	-0.803	-0.906	42.021	0.068	0.068	0.000	0.000	0.000	0.000
382	A	381	PHE	0	0.019	-0.007	40.095	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	382	ARG	1	0.884	0.957	36.108	-0.138	-0.138	0.000	0.000	0.000	0.000
384	A	383	ASN	0	-0.041	-0.019	41.526	0.000	0.000	0.000	0.000	0.000	0.000
385	A	384	ILE	0	-0.035	-0.003	45.148	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	385	TYR	0	0.005	-0.024	42.968	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	386	ASN	0	-0.036	0.003	40.669	0.005	0.005	0.000	0.000	0.000	0.000
388	A	387	MET	0	-0.013	0.026	38.307	0.003	0.003	0.000	0.000	0.000	0.000
389	A	388	GLN	0	-0.029	-0.030	32.858	0.000	0.000	0.000	0.000	0.000	0.000
390	A	389	VAL	0	-0.002	-0.001	34.132	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	390	VAL	0	-0.002	0.006	28.250	0.012	0.012	0.000	0.000	0.000	0.000
392	A	391	THR	0	-0.031	-0.018	28.919	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	392	ILE	0	-0.025	-0.001	25.753	0.021	0.021	0.000	0.000	0.000	0.000
394	A	393	PRO	0	-0.039	-0.022	22.656	-0.016	-0.016	0.000	0.000	0.000	0.000
395	A	394	THR	0	0.002	-0.008	25.230	0.000	0.000	0.000	0.000	0.000	0.000
396	A	395	ASN	0	-0.032	-0.012	21.121	0.031	0.031	0.000	0.000	0.000	0.000
397	A	396	ARG	1	0.920	0.961	21.070	0.076	0.076	0.000	0.000	0.000	0.000
398	A	397	PRO	0	0.002	0.002	21.331	0.008	0.008	0.000	0.000	0.000	0.000
399	A	398	VAL	0	0.023	0.013	24.440	-0.020	-0.020	0.000	0.000	0.000	0.000
400	A	399	VAL	0	-0.019	-0.010	26.670	0.008	0.008	0.000	0.000	0.000	0.000
401	A	400	ARG	1	0.762	0.864	29.429	-0.032	-0.032	0.000	0.000	0.000	0.000
402	A	401	ASP	-1	-0.832	-0.920	32.981	0.017	0.017	0.000	0.000	0.000	0.000
403	A	402	ASP	-1	-0.782	-0.838	35.590	0.028	0.028	0.000	0.000	0.000	0.000
404	A	403	ARG	1	0.860	0.932	37.947	-0.008	-0.008	0.000	0.000	0.000	0.000
405	A	404	PRO	0	-0.061	-0.029	40.898	0.003	0.003	0.000	0.000	0.000	0.000
406	A	405	ASP	-1	-0.822	-0.913	43.456	0.031	0.031	0.000	0.000	0.000	0.000
407	A	406	LEU	0	-0.022	0.011	46.764	0.001	0.001	0.000	0.000	0.000	0.000
408	A	407	ILE	0	-0.045	-0.034	49.539	0.000	0.000	0.000	0.000	0.000	0.000
409	A	408	TYR	0	0.031	0.006	52.032	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	409	ARG	1	0.924	0.930	56.175	-0.012	-0.012	0.000	0.000	0.000	0.000
411	A	410	THR	0	-0.016	-0.034	59.726	0.001	0.001	0.000	0.000	0.000	0.000
412	A	411	MET	0	0.016	0.008	58.198	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	412	GLU	-1	-0.900	-0.947	58.711	0.006	0.006	0.000	0.000	0.000	0.000
414	A	413	GLY	0	-0.029	-0.009	58.983	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	414	LYS	1	0.806	0.907	53.695	-0.017	-0.017	0.000	0.000	0.000	0.000
416	A	415	PHE	0	0.035	-0.009	54.515	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	416	LYS	1	0.951	0.985	55.500	0.002	0.002	0.000	0.000	0.000	0.000
418	A	417	ALA	0	-0.005	-0.004	52.858	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	418	VAL	0	0.011	0.011	50.591	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	419	ALA	0	-0.003	-0.010	51.252	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	420	GLU	-1	-0.898	-0.948	52.914	-0.019	-0.019	0.000	0.000	0.000	0.000
422	A	421	ASP	-1	-0.789	-0.848	46.612	-0.013	-0.013	0.000	0.000	0.000	0.000
423	A	422	VAL	0	0.007	-0.011	48.267	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	423	ALA	0	-0.006	0.001	49.012	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	424	GLN	0	-0.026	-0.019	48.246	-0.006	-0.006	0.000	0.000	0.000	0.000
426	A	425	ARG	1	0.848	0.926	41.755	0.015	0.015	0.000	0.000	0.000	0.000
427	A	426	TYR	0	0.030	0.011	45.599	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	427	MET	0	-0.031	-0.009	47.860	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	428	THR	0	-0.088	-0.040	43.656	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	429	GLY	0	0.009	0.002	43.740	-0.006	-0.006	0.000	0.000	0.000	0.000
431	A	430	GLN	0	-0.022	-0.008	38.672	0.000	0.000	0.000	0.000	0.000	0.000
432	A	431	PRO	0	-0.024	0.015	39.557	0.004	0.004	0.000	0.000	0.000	0.000
433	A	432	VAL	0	0.016	-0.008	41.804	0.003	0.003	0.000	0.000	0.000	0.000
434	A	433	LEU	0	-0.009	-0.004	42.103	0.000	0.000	0.000	0.000	0.000	0.000
435	A	434	VAL	0	-0.011	-0.020	44.792	0.003	0.003	0.000	0.000	0.000	0.000
436	A	435	GLY	0	0.002	-0.003	46.892	0.000	0.000	0.000	0.000	0.000	0.000
437	A	436	THR	0	0.003	-0.015	47.669	0.001	0.001	0.000	0.000	0.000	0.000
438	A	437	VAL	0	-0.023	-0.022	50.484	0.002	0.002	0.000	0.000	0.000	0.000
439	A	438	ALA	0	0.046	0.031	52.657	0.001	0.001	0.000	0.000	0.000	0.000
440	A	439	VAL	0	0.013	0.009	55.583	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	440	GLU	-1	-0.866	-0.948	57.023	0.008	0.008	0.000	0.000	0.000	0.000
442	A	441	THR	0	-0.007	-0.004	55.246	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	442	SER	0	0.013	0.007	54.117	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	443	GLU	-1	-0.899	-0.963	55.458	-0.007	-0.007	0.000	0.000	0.000	0.000
445	A	444	LEU	0	-0.062	-0.006	58.420	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	445	ILE	0	0.049	0.006	53.016	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	446	SER	0	-0.007	-0.020	55.964	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	447	LYS	1	0.954	0.965	56.871	0.001	0.001	0.000	0.000	0.000	0.000
449	A	448	LEU	0	-0.003	0.015	57.430	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	449	LEU	0	0.003	0.000	52.197	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	450	LYS	1	0.874	0.941	56.440	0.012	0.012	0.000	0.000	0.000	0.000
452	A	451	ASN	0	-0.073	-0.036	59.173	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	452	LYS	1	0.815	0.923	55.183	0.013	0.013	0.000	0.000	0.000	0.000
454	A	453	GLY	0	-0.011	-0.001	57.321	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	454	ILE	0	-0.015	-0.002	51.891	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	455	PRO	0	-0.014	0.015	51.724	0.003	0.003	0.000	0.000	0.000	0.000
457	A	456	HIS	0	0.035	0.014	50.977	0.002	0.002	0.000	0.000	0.000	0.000
458	A	457	GLN	0	-0.034	-0.014	49.477	0.000	0.000	0.000	0.000	0.000	0.000
459	A	458	VAL	0	0.008	0.001	51.108	0.001	0.001	0.000	0.000	0.000	0.000
460	A	459	LEU	0	-0.041	-0.020	47.138	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	460	ASN	0	0.006	-0.022	51.366	0.003	0.003	0.000	0.000	0.000	0.000
462	A	461	ALA	0	-0.020	-0.014	50.923	0.002	0.002	0.000	0.000	0.000	0.000
463	A	462	LYS	1	0.851	0.936	52.078	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	463	ASN	0	0.021	0.015	52.727	0.001	0.001	0.000	0.000	0.000	0.000
465	A	464	HIS	0	0.067	0.008	48.362	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	465	GLU	-1	-0.864	-0.909	48.005	-0.017	-0.017	0.000	0.000	0.000	0.000
467	A	466	ARG	1	0.948	0.972	48.152	0.011	0.011	0.000	0.000	0.000	0.000
468	A	467	GLU	-1	-0.822	-0.929	48.798	-0.006	-0.006	0.000	0.000	0.000	0.000
469	A	468	ALA	0	0.013	0.024	44.103	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	469	GLN	0	0.040	0.007	43.971	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	470	ILE	0	-0.042	-0.009	45.133	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	471	ILE	0	-0.044	-0.011	41.425	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	472	GLU	-1	-0.872	-0.921	38.750	-0.042	-0.042	0.000	0.000	0.000	0.000
474	A	473	GLU	-1	-0.837	-0.905	40.328	-0.061	-0.061	0.000	0.000	0.000	0.000
475	A	474	ALA	0	-0.073	-0.041	42.121	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	475	GLY	0	0.012	0.000	38.624	0.002	0.002	0.000	0.000	0.000	0.000
477	A	476	GLN	0	-0.005	-0.019	38.838	-0.011	-0.011	0.000	0.000	0.000	0.000
478	A	477	LYS	1	0.878	0.929	38.909	0.087	0.087	0.000	0.000	0.000	0.000
479	A	478	GLY	0	-0.032	-0.020	42.317	0.000	0.000	0.000	0.000	0.000	0.000
480	A	479	ALA	0	-0.034	0.005	43.664	0.004	0.004	0.000	0.000	0.000	0.000
481	A	480	VAL	0	0.036	0.011	45.463	0.002	0.002	0.000	0.000	0.000	0.000
482	A	481	THR	0	-0.021	-0.010	45.965	0.000	0.000	0.000	0.000	0.000	0.000
483	A	482	ILE	0	-0.014	0.015	47.709	0.002	0.002	0.000	0.000	0.000	0.000
484	A	483	ALA	0	0.023	0.006	47.065	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	484	THR	0	0.020	0.020	49.173	0.002	0.002	0.000	0.000	0.000	0.000
486	A	485	ASN	0	-0.029	-0.041	47.287	0.002	0.002	0.000	0.000	0.000	0.000
487	A	486	MET	0	0.028	0.026	46.841	0.001	0.001	0.000	0.000	0.000	0.000
488	A	487	ALA	0	-0.019	-0.001	48.377	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	488	GLY	0	0.047	-0.009	45.165	0.000	0.000	0.000	0.000	0.000	0.000
490	A	489	ARG	1	0.931	0.973	42.699	-0.030	-0.030	0.000	0.000	0.000	0.000
491	A	490	GLY	0	0.099	0.053	39.959	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	491	THR	0	-0.025	0.000	39.354	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	492	ASP	-1	-0.811	-0.902	33.364	-0.010	-0.010	0.000	0.000	0.000	0.000
494	A	493	ILE	0	-0.025	0.002	36.837	-0.004	-0.004	0.000	0.000	0.000	0.000
495	A	494	LYS	1	0.859	0.914	33.552	0.050	0.050	0.000	0.000	0.000	0.000
496	A	495	LEU	0	-0.024	-0.005	32.441	0.002	0.002	0.000	0.000	0.000	0.000
497	A	496	GLY	0	0.066	0.044	34.797	-0.007	-0.007	0.000	0.000	0.000	0.000
498	A	497	GLU	-1	-0.852	-0.939	33.471	-0.133	-0.133	0.000	0.000	0.000	0.000
499	A	498	GLY	0	-0.033	-0.020	35.044	0.007	0.007	0.000	0.000	0.000	0.000
500	A	499	VAL	0	-0.002	0.007	36.114	0.005	0.005	0.000	0.000	0.000	0.000
501	A	500	LYS	1	0.875	0.929	30.343	0.129	0.129	0.000	0.000	0.000	0.000
502	A	501	GLU	-1	-0.872	-0.934	32.230	-0.115	-0.115	0.000	0.000	0.000	0.000
503	A	502	LEU	0	-0.047	-0.031	34.581	0.003	0.003	0.000	0.000	0.000	0.000
504	A	503	GLY	0	-0.006	0.007	35.485	0.007	0.007	0.000	0.000	0.000	0.000
505	A	504	GLY	0	-0.025	-0.013	35.041	0.007	0.007	0.000	0.000	0.000	0.000
506	A	505	LEU	0	-0.015	-0.002	35.803	0.002	0.002	0.000	0.000	0.000	0.000
507	A	506	ALA	0	0.004	0.033	38.168	0.005	0.005	0.000	0.000	0.000	0.000
508	A	507	VAL	0	-0.034	-0.031	39.753	0.000	0.000	0.000	0.000	0.000	0.000
509	A	508	VAL	0	0.031	0.011	42.363	0.003	0.003	0.000	0.000	0.000	0.000
510	A	509	GLY	0	0.007	0.004	45.776	0.000	0.000	0.000	0.000	0.000	0.000
511	A	510	THR	0	-0.002	-0.031	47.163	0.000	0.000	0.000	0.000	0.000	0.000
512	A	511	GLU	-1	-0.794	-0.896	49.940	0.015	0.015	0.000	0.000	0.000	0.000
513	A	512	ARG	1	0.750	0.874	45.679	-0.044	-0.044	0.000	0.000	0.000	0.000
514	A	513	HIS	1	0.851	0.908	47.346	-0.030	-0.030	0.000	0.000	0.000	0.000
515	A	514	GLU	-1	-0.740	-0.865	49.526	0.042	0.042	0.000	0.000	0.000	0.000
516	A	515	SER	0	0.022	0.029	45.644	0.004	0.004	0.000	0.000	0.000	0.000
517	A	516	ARG	1	0.784	0.834	42.133	-0.074	-0.074	0.000	0.000	0.000	0.000
518	A	517	ARG	1	0.652	0.784	41.105	-0.058	-0.058	0.000	0.000	0.000	0.000
519	A	518	ILE	0	0.076	0.030	41.978	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	519	ASP	-1	-0.778	-0.861	43.633	0.034	0.034	0.000	0.000	0.000	0.000
521	A	520	ASN	0	0.003	-0.024	38.431	-0.008	-0.008	0.000	0.000	0.000	0.000
522	A	521	GLN	0	0.003	0.020	38.807	-0.007	-0.007	0.000	0.000	0.000	0.000
523	A	522	LEU	0	-0.059	-0.008	40.121	-0.005	-0.005	0.000	0.000	0.000	0.000
524	A	523	ARG	1	0.912	0.942	38.139	-0.043	-0.043	0.000	0.000	0.000	0.000
525	A	524	GLY	0	-0.009	-0.013	35.774	-0.004	-0.004	0.000	0.000	0.000	0.000
526	A	525	ARG	1	0.819	0.917	35.756	-0.006	-0.006	0.000	0.000	0.000	0.000
527	A	526	SER	0	-0.002	-0.015	36.098	-0.008	-0.008	0.000	0.000	0.000	0.000
528	A	527	GLY	0	0.000	0.007	32.224	0.009	0.009	0.000	0.000	0.000	0.000
529	A	528	ARG	1	0.868	0.939	29.714	0.045	0.045	0.000	0.000	0.000	0.000
530	A	529	GLN	0	-0.005	-0.018	24.954	-0.021	-0.021	0.000	0.000	0.000	0.000
531	A	530	GLY	0	-0.023	-0.015	25.765	-0.018	-0.018	0.000	0.000	0.000	0.000
532	A	531	ASP	-1	-0.933	-0.958	26.779	-0.078	-0.078	0.000	0.000	0.000	0.000
533	A	532	PRO	0	-0.018	-0.009	29.712	0.012	0.012	0.000	0.000	0.000	0.000
534	A	533	GLY	0	0.059	0.014	31.812	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	534	ILE	0	-0.067	-0.011	35.227	0.005	0.005	0.000	0.000	0.000	0.000
536	A	535	THR	0	-0.040	-0.039	37.950	0.000	0.000	0.000	0.000	0.000	0.000
537	A	536	GLN	0	-0.033	-0.038	40.486	0.002	0.002	0.000	0.000	0.000	0.000
538	A	537	PHE	0	-0.030	0.006	42.904	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	538	TYR	0	-0.041	-0.050	46.597	0.002	0.002	0.000	0.000	0.000	0.000
540	A	539	LEU	0	-0.021	-0.015	49.263	0.001	0.001	0.000	0.000	0.000	0.000
541	A	540	SER	0	0.004	-0.022	52.686	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	541	MET	0	-0.054	-0.032	56.281	0.002	0.002	0.000	0.000	0.000	0.000
543	A	542	GLU	-1	-0.813	-0.904	58.663	0.015	0.015	0.000	0.000	0.000	0.000
544	A	543	ASP	-1	-0.810	-0.876	54.458	0.020	0.020	0.000	0.000	0.000	0.000
545	A	544	GLU	-1	-0.790	-0.880	56.856	0.025	0.025	0.000	0.000	0.000	0.000
546	A	545	LEU	0	-0.018	-0.011	50.809	0.002	0.002	0.000	0.000	0.000	0.000
547	A	546	MET	0	-0.034	-0.035	52.829	0.004	0.004	0.000	0.000	0.000	0.000
548	A	547	ARG	1	0.841	0.909	56.706	-0.024	-0.024	0.000	0.000	0.000	0.000
549	A	548	ARG	1	0.829	0.913	55.501	-0.038	-0.038	0.000	0.000	0.000	0.000
550	A	549	PHE	0	0.009	-0.009	54.562	0.000	0.000	0.000	0.000	0.000	0.000
551	A	550	GLY	0	0.004	0.007	54.690	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	551	ALA	0	-0.010	-0.017	54.108	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	552	GLU	-1	-0.844	-0.902	55.631	0.028	0.028	0.000	0.000	0.000	0.000
554	A	553	ARG	1	0.961	0.972	58.736	-0.043	-0.043	0.000	0.000	0.000	0.000
555	A	554	THR	0	-0.082	-0.050	54.277	0.000	0.000	0.000	0.000	0.000	0.000
556	A	555	MET	0	0.060	0.040	54.409	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	556	ALA	0	0.052	0.035	59.076	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	557	MET	0	-0.119	-0.054	58.985	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	558	LEU	0	0.032	-0.014	55.345	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	559	ASP	-1	-0.857	-0.919	59.878	0.017	0.017	0.000	0.000	0.000	0.000
561	A	560	ARG	1	0.906	0.952	62.994	-0.029	-0.029	0.000	0.000	0.000	0.000
562	A	561	PHE	0	-0.110	-0.045	58.551	0.000	0.000	0.000	0.000	0.000	0.000
563	A	562	GLY	0	0.014	0.016	62.821	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	563	MET	0	-0.072	-0.009	57.087	0.000	0.000	0.000	0.000	0.000	0.000
565	A	564	ASP	-1	-0.853	-0.928	59.903	0.009	0.009	0.000	0.000	0.000	0.000
566	A	565	ASP	-1	-0.846	-0.919	58.522	0.010	0.010	0.000	0.000	0.000	0.000
567	A	566	SER	0	-0.069	-0.034	57.772	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	567	THR	0	-0.019	-0.013	54.529	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	568	PRO	0	0.003	0.027	52.039	0.002	0.002	0.000	0.000	0.000	0.000
570	A	569	ILE	0	0.017	0.000	52.362	0.001	0.001	0.000	0.000	0.000	0.000
571	A	570	GLN	0	0.000	-0.002	45.691	0.000	0.000	0.000	0.000	0.000	0.000
572	A	571	SER	0	0.021	0.009	48.568	0.002	0.002	0.000	0.000	0.000	0.000
573	A	572	LYS	1	1.002	0.982	40.781	-0.057	-0.057	0.000	0.000	0.000	0.000
574	A	573	MET	0	-0.010	0.001	46.611	0.004	0.004	0.000	0.000	0.000	0.000
575	A	574	VAL	0	0.048	0.022	49.382	0.002	0.002	0.000	0.000	0.000	0.000
576	A	575	SER	0	0.029	0.022	45.977	0.002	0.002	0.000	0.000	0.000	0.000
577	A	576	ARG	1	0.995	0.990	42.004	-0.079	-0.079	0.000	0.000	0.000	0.000
578	A	577	ALA	0	0.014	0.025	47.128	0.003	0.003	0.000	0.000	0.000	0.000
579	A	578	VAL	0	0.045	0.015	49.528	0.001	0.001	0.000	0.000	0.000	0.000
580	A	579	GLU	-1	-0.813	-0.900	43.587	0.065	0.065	0.000	0.000	0.000	0.000
581	A	580	SER	0	-0.081	-0.060	47.324	0.004	0.004	0.000	0.000	0.000	0.000
582	A	581	SER	0	-0.025	-0.002	49.055	0.001	0.001	0.000	0.000	0.000	0.000
583	A	582	GLN	0	-0.003	-0.019	47.195	-0.002	-0.002	0.000	0.000	0.000	0.000
584	A	583	LYS	1	0.892	0.950	42.646	-0.077	-0.077	0.000	0.000	0.000	0.000
585	A	584	ARG	1	0.877	0.934	47.880	-0.054	-0.054	0.000	0.000	0.000	0.000
586	A	585	VAL	0	-0.042	-0.011	51.368	0.000	0.000	0.000	0.000	0.000	0.000
587	A	586	GLU	-1	-0.719	-0.817	45.388	0.064	0.064	0.000	0.000	0.000	0.000
588	A	587	GLY	0	-0.007	0.003	49.535	0.001	0.001	0.000	0.000	0.000	0.000
589	A	588	ASN	0	0.011	-0.001	50.437	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	589	ASN	0	-0.009	0.001	51.419	-0.002	-0.002	0.000	0.000	0.000	0.000
591	A	590	PHE	0	0.016	0.014	47.106	0.000	0.000	0.000	0.000	0.000	0.000
592	A	591	ASP	-1	-0.847	-0.919	50.842	0.063	0.063	0.000	0.000	0.000	0.000
593	A	592	SER	0	-0.035	-0.030	53.773	-0.002	-0.002	0.000	0.000	0.000	0.000
594	A	593	ARG	1	0.784	0.886	46.790	-0.064	-0.064	0.000	0.000	0.000	0.000
595	A	594	LYS	1	0.937	0.962	48.091	-0.080	-0.080	0.000	0.000	0.000	0.000
596	A	595	GLN	0	-0.033	0.004	53.416	0.000	0.000	0.000	0.000	0.000	0.000
597	A	596	LEU	0	-0.013	-0.032	56.276	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	597	LEU	0	0.003	0.016	51.171	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	598	GLN	0	-0.040	-0.028	55.239	0.000	0.000	0.000	0.000	0.000	0.000
600	A	599	TYR	0	-0.002	-0.001	57.599	0.000	0.000	0.000	0.000	0.000	0.000
601	A	600	ASP	-1	-0.787	-0.847	56.720	0.043	0.043	0.000	0.000	0.000	0.000
602	A	601	ASP	-1	-0.800	-0.883	54.595	0.059	0.059	0.000	0.000	0.000	0.000
603	A	602	VAL	0	0.023	0.027	57.618	0.000	0.000	0.000	0.000	0.000	0.000
604	A	603	LEU	0	0.037	0.019	61.267	0.000	0.000	0.000	0.000	0.000	0.000
605	A	604	ARG	1	0.690	0.818	53.643	-0.059	-0.059	0.000	0.000	0.000	0.000
606	A	605	GLN	0	-0.021	-0.022	56.476	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	606	GLN	0	0.040	0.028	58.867	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	607	ARG	1	0.938	0.983	56.644	-0.043	-0.043	0.000	0.000	0.000	0.000
609	A	608	GLU	-1	-0.883	-0.927	54.702	0.054	0.054	0.000	0.000	0.000	0.000
610	A	609	VAL	0	0.003	0.005	58.311	0.000	0.000	0.000	0.000	0.000	0.000
611	A	610	ILE	0	0.024	0.008	60.958	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	611	TYR	0	0.004	-0.019	58.598	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	612	LYS	1	0.848	0.940	57.597	-0.046	-0.046	0.000	0.000	0.000	0.000
614	A	613	GLN	0	0.008	-0.005	60.050	0.001	0.001	0.000	0.000	0.000	0.000
615	A	614	ARG	1	0.780	0.842	63.523	-0.029	-0.029	0.000	0.000	0.000	0.000
616	A	615	PHE	0	-0.005	-0.005	58.369	-0.002	-0.002	0.000	0.000	0.000	0.000
617	A	616	GLU	-1	-0.830	-0.915	60.530	0.042	0.042	0.000	0.000	0.000	0.000
618	A	617	VAL	0	-0.060	-0.027	63.481	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	618	ILE	0	-0.060	-0.043	62.895	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	619	ASP	-1	-0.980	-0.987	60.490	0.034	0.034	0.000	0.000	0.000	0.000
621	A	620	SER	0	0.002	0.020	63.733	0.001	0.001	0.000	0.000	0.000	0.000
622	A	621	GLU	-1	-0.958	-0.982	66.785	0.026	0.026	0.000	0.000	0.000	0.000
623	A	622	ASN	0	-0.022	-0.027	69.355	-0.002	-0.002	0.000	0.000	0.000	0.000
624	A	623	LEU	0	0.044	0.016	69.803	0.001	0.001	0.000	0.000	0.000	0.000
625	A	624	ARG	1	0.909	0.981	72.638	-0.024	-0.024	0.000	0.000	0.000	0.000
626	A	625	GLU	-1	-0.877	-0.925	71.670	0.034	0.034	0.000	0.000	0.000	0.000
627	A	626	ILE	0	0.023	0.008	68.764	0.000	0.000	0.000	0.000	0.000	0.000
628	A	627	VAL	0	0.026	-0.007	73.177	0.000	0.000	0.000	0.000	0.000	0.000
629	A	628	GLU	-1	-0.867	-0.934	76.254	0.026	0.026	0.000	0.000	0.000	0.000
630	A	629	ASN	0	-0.073	-0.050	74.659	0.000	0.000	0.000	0.000	0.000	0.000
631	A	630	MET	0	-0.021	0.011	73.156	0.000	0.000	0.000	0.000	0.000	0.000
632	A	631	ILE	0	-0.001	-0.001	76.894	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	632	LYS	1	0.837	0.902	79.108	-0.029	-0.029	0.000	0.000	0.000	0.000
634	A	633	SER	0	0.013	0.010	75.998	0.000	0.000	0.000	0.000	0.000	0.000
635	A	634	SER	0	-0.029	-0.028	79.185	-0.001	-0.001	0.000	0.000	0.000	0.000
636	A	635	LEU	0	-0.029	-0.017	81.142	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	636	GLU	-1	-0.956	-0.980	80.708	0.030	0.030	0.000	0.000	0.000	0.000
638	A	637	ARG	1	0.783	0.872	77.055	-0.029	-0.029	0.000	0.000	0.000	0.000
639	A	638	ALA	0	0.004	0.005	83.370	0.000	0.000	0.000	0.000	0.000	0.000
640	A	639	ILE	0	0.029	-0.009	86.612	-0.001	-0.001	0.000	0.000	0.000	0.000
641	A	640	ALA	0	-0.061	-0.003	85.064	0.000	0.000	0.000	0.000	0.000	0.000
642	A	641	ALA	0	-0.035	-0.010	86.754	0.000	0.000	0.000	0.000	0.000	0.000
643	A	642	TYR	0	-0.052	-0.022	88.202	-0.001	-0.001	0.000	0.000	0.000	0.000
644	A	643	THR	0	-0.044	-0.049	89.812	0.000	0.000	0.000	0.000	0.000	0.000
645	A	644	PRO	0	0.045	0.020	90.593	0.001	0.001	0.000	0.000	0.000	0.000
646	A	645	ARG	1	0.929	0.972	82.508	-0.030	-0.030	0.000	0.000	0.000	0.000
647	A	646	GLU	-1	-0.964	-0.994	89.905	0.027	0.027	0.000	0.000	0.000	0.000
648	A	647	GLU	-1	-0.877	-0.941	92.518	0.023	0.023	0.000	0.000	0.000	0.000
649	A	648	LEU	0	-0.066	-0.038	94.901	0.000	0.000	0.000	0.000	0.000	0.000
650	A	649	PRO	0	-0.102	-0.072	97.415	-0.001	-0.001	0.000	0.000	0.000	0.000
651	A	650	GLU	-1	-0.951	-0.971	99.911	0.020	0.020	0.000	0.000	0.000	0.000
652	A	651	GLU	-1	-0.926	-0.962	97.488	0.021	0.021	0.000	0.000	0.000	0.000
653	A	652	TRP	0	-0.046	-0.006	96.707	0.000	0.000	0.000	0.000	0.000	0.000
654	A	653	LYS	1	0.852	0.943	93.524	-0.024	-0.024	0.000	0.000	0.000	0.000
655	A	654	LEU	0	0.008	0.029	96.821	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	655	ASP	-1	-0.880	-0.970	96.377	0.021	0.021	0.000	0.000	0.000	0.000
657	A	656	GLY	0	0.010	0.010	95.992	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	657	LEU	0	-0.028	-0.006	90.159	0.000	0.000	0.000	0.000	0.000	0.000
659	A	658	VAL	0	0.018	0.005	93.395	0.000	0.000	0.000	0.000	0.000	0.000
660	A	659	ASP	-1	-0.872	-0.943	95.034	0.017	0.017	0.000	0.000	0.000	0.000
661	A	660	LEU	0	-0.033	-0.006	89.178	0.000	0.000	0.000	0.000	0.000	0.000
662	A	661	ILE	0	0.022	0.006	88.978	0.000	0.000	0.000	0.000	0.000	0.000
663	A	662	ASN	0	-0.012	0.013	91.263	0.000	0.000	0.000	0.000	0.000	0.000
664	A	663	THR	0	0.025	0.019	91.236	0.000	0.000	0.000	0.000	0.000	0.000
665	A	664	THR	0	-0.122	-0.070	86.044	0.000	0.000	0.000	0.000	0.000	0.000
666	A	665	TYR	0	-0.025	-0.036	83.571	0.000	0.000	0.000	0.000	0.000	0.000
667	A	666	LEU	0	0.049	0.030	88.018	0.000	0.000	0.000	0.000	0.000	0.000
668	A	667	ASP	-1	-0.871	-0.941	91.212	0.017	0.017	0.000	0.000	0.000	0.000
669	A	668	GLU	-1	-0.878	-0.954	93.865	0.017	0.017	0.000	0.000	0.000	0.000
670	A	669	GLY	0	-0.031	-0.011	96.775	0.000	0.000	0.000	0.000	0.000	0.000
671	A	670	ALA	0	-0.023	0.003	95.190	0.000	0.000	0.000	0.000	0.000	0.000
672	A	671	LEU	0	-0.098	-0.068	93.369	0.000	0.000	0.000	0.000	0.000	0.000
673	A	672	GLU	-1	-0.872	-0.952	97.665	0.017	0.017	0.000	0.000	0.000	0.000
674	A	673	LYS	1	0.967	1.011	99.420	-0.017	-0.017	0.000	0.000	0.000	0.000
675	A	674	SER	0	-0.098	-0.066	97.567	0.000	0.000	0.000	0.000	0.000	0.000
676	A	675	ASP	-1	-0.885	-0.938	95.946	0.021	0.021	0.000	0.000	0.000	0.000
677	A	676	ILE	0	0.046	0.028	94.416	0.001	0.001	0.000	0.000	0.000	0.000
678	A	677	PHE	0	0.066	0.015	97.432	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	678	GLY	0	-0.064	-0.015	98.997	0.000	0.000	0.000	0.000	0.000	0.000
680	A	679	LYS	1	0.786	0.891	94.896	-0.022	-0.022	0.000	0.000	0.000	0.000
681	A	680	GLU	-1	-0.832	-0.938	91.535	0.026	0.026	0.000	0.000	0.000	0.000
682	A	681	PRO	0	-0.006	-0.005	88.332	0.000	0.000	0.000	0.000	0.000	0.000
683	A	682	ASP	-1	-0.949	-0.974	86.031	0.029	0.029	0.000	0.000	0.000	0.000
684	A	683	GLU	-1	-0.779	-0.874	87.988	0.024	0.024	0.000	0.000	0.000	0.000
685	A	684	MET	0	-0.057	-0.043	90.481	0.000	0.000	0.000	0.000	0.000	0.000
686	A	685	LEU	0	0.018	0.019	83.473	-0.001	-0.001	0.000	0.000	0.000	0.000
687	A	686	GLU	-1	-0.760	-0.880	84.394	0.028	0.028	0.000	0.000	0.000	0.000
688	A	687	LEU	0	-0.040	-0.013	87.705	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	688	ILE	0	0.025	0.005	88.877	-0.001	-0.001	0.000	0.000	0.000	0.000
690	A	689	MET	0	0.008	0.012	83.767	0.000	0.000	0.000	0.000	0.000	0.000
691	A	690	ASP	-1	-0.879	-0.921	86.733	0.024	0.024	0.000	0.000	0.000	0.000
692	A	691	ARG	1	0.754	0.854	88.492	-0.021	-0.021	0.000	0.000	0.000	0.000
693	A	692	ILE	0	0.016	0.002	84.679	-0.001	-0.001	0.000	0.000	0.000	0.000
694	A	693	ILE	0	0.033	0.020	82.744	0.000	0.000	0.000	0.000	0.000	0.000
695	A	694	THR	0	0.006	0.026	85.817	0.000	0.000	0.000	0.000	0.000	0.000
696	A	695	LYS	1	0.829	0.917	88.547	-0.018	-0.018	0.000	0.000	0.000	0.000
697	A	696	TYR	0	-0.079	-0.069	79.866	-0.001	-0.001	0.000	0.000	0.000	0.000
698	A	697	ASN	0	-0.030	-0.031	83.292	0.000	0.000	0.000	0.000	0.000	0.000
699	A	698	GLU	-1	-0.954	-0.990	85.780	0.017	0.017	0.000	0.000	0.000	0.000
700	A	699	LYS	1	0.839	0.916	83.683	-0.019	-0.019	0.000	0.000	0.000	0.000
701	A	700	GLU	-1	-0.814	-0.903	80.356	0.022	0.022	0.000	0.000	0.000	0.000
702	A	701	GLU	-1	-0.969	-0.966	84.114	0.018	0.018	0.000	0.000	0.000	0.000
703	A	702	GLN	0	-0.084	-0.030	85.240	-0.001	-0.001	0.000	0.000	0.000	0.000
704	A	703	PHE	0	-0.085	-0.043	87.068	-0.001	-0.001	0.000	0.000	0.000	0.000
705	A	704	GLY	0	-0.017	-0.006	83.421	0.000	0.000	0.000	0.000	0.000	0.000
706	A	705	LYS	1	0.975	0.988	80.607	-0.014	-0.014	0.000	0.000	0.000	0.000
707	A	706	GLU	-1	-0.849	-0.934	75.973	0.018	0.018	0.000	0.000	0.000	0.000
708	A	707	GLN	0	-0.060	-0.043	77.044	0.000	0.000	0.000	0.000	0.000	0.000
709	A	708	MET	0	0.027	0.036	78.959	0.000	0.000	0.000	0.000	0.000	0.000
710	A	709	ARG	1	0.776	0.864	73.838	-0.023	-0.023	0.000	0.000	0.000	0.000
711	A	710	GLU	-1	-0.845	-0.926	71.959	0.023	0.023	0.000	0.000	0.000	0.000
712	A	711	PHE	0	-0.058	-0.020	75.249	0.000	0.000	0.000	0.000	0.000	0.000
713	A	712	GLU	-1	-0.781	-0.909	75.202	0.024	0.024	0.000	0.000	0.000	0.000
714	A	713	LYS	1	0.854	0.942	68.804	-0.025	-0.025	0.000	0.000	0.000	0.000
715	A	714	VAL	0	-0.008	-0.007	72.075	0.000	0.000	0.000	0.000	0.000	0.000
716	A	715	ILE	0	-0.014	-0.012	74.167	0.000	0.000	0.000	0.000	0.000	0.000
717	A	716	VAL	0	0.034	0.011	70.755	0.000	0.000	0.000	0.000	0.000	0.000
718	A	717	LEU	0	-0.003	0.008	67.433	0.001	0.001	0.000	0.000	0.000	0.000
719	A	718	ARG	1	0.910	0.973	70.809	-0.020	-0.020	0.000	0.000	0.000	0.000
720	A	719	ALA	0	0.037	0.028	73.467	0.000	0.000	0.000	0.000	0.000	0.000
721	A	720	VAL	0	-0.006	-0.007	67.178	0.001	0.001	0.000	0.000	0.000	0.000
722	A	721	ASP	-1	-0.792	-0.856	67.628	0.027	0.027	0.000	0.000	0.000	0.000
723	A	722	SER	0	-0.066	-0.025	69.742	0.000	0.000	0.000	0.000	0.000	0.000
724	A	723	LYS	1	0.898	0.938	72.366	-0.024	-0.024	0.000	0.000	0.000	0.000
725	A	724	TRP	0	0.018	0.002	62.888	0.001	0.001	0.000	0.000	0.000	0.000
726	A	725	MET	0	-0.064	-0.025	68.761	0.000	0.000	0.000	0.000	0.000	0.000
727	A	726	ASP	-1	-0.901	-0.958	70.371	0.024	0.024	0.000	0.000	0.000	0.000
728	A	727	HIS	0	0.006	-0.013	66.654	-0.001	-0.001	0.000	0.000	0.000	0.000
729	A	728	ILE	0	-0.014	-0.006	65.143	0.001	0.001	0.000	0.000	0.000	0.000
730	A	729	ASP	-1	-0.868	-0.931	68.061	0.024	0.024	0.000	0.000	0.000	0.000
731	A	730	ALA	0	0.031	0.011	70.930	0.000	0.000	0.000	0.000	0.000	0.000
732	A	731	MET	0	0.012	-0.009	65.631	0.001	0.001	0.000	0.000	0.000	0.000
733	A	732	ASP	-1	-0.930	-0.948	66.743	0.031	0.031	0.000	0.000	0.000	0.000
734	A	733	GLN	0	0.029	-0.004	68.526	0.000	0.000	0.000	0.000	0.000	0.000
735	A	734	LEU	0	-0.033	-0.007	69.480	0.000	0.000	0.000	0.000	0.000	0.000
736	A	735	ARG	1	0.832	0.894	60.140	-0.039	-0.039	0.000	0.000	0.000	0.000
737	A	736	GLN	0	-0.124	-0.075	68.186	0.000	0.000	0.000	0.000	0.000	0.000
738	A	737	GLY	0	-0.001	-0.003	69.821	0.000	0.000	0.000	0.000	0.000	0.000
739	A	738	ILE	0	0.019	0.022	67.643	0.000	0.000	0.000	0.000	0.000	0.000
740	A	739	HIS	0	-0.043	-0.031	70.876	0.001	0.001	0.000	0.000	0.000	0.000
741	A	740	LEU	0	-0.066	-0.030	72.213	0.000	0.000	0.000	0.000	0.000	0.000
742	A	741	ARG	1	0.803	0.882	73.558	-0.031	-0.031	0.000	0.000	0.000	0.000
743	A	742	ALA	0	-0.023	0.013	71.385	0.001	0.001	0.000	0.000	0.000	0.000
744	A	743	TYR	0	0.022	0.013	73.406	-0.001	-0.001	0.000	0.000	0.000	0.000
745	A	744	ALA	0	0.016	-0.003	73.121	0.001	0.001	0.000	0.000	0.000	0.000
746	A	745	GLN	0	-0.053	-0.040	71.163	0.001	0.001	0.000	0.000	0.000	0.000
747	A	746	THR	0	0.017	0.007	69.592	0.001	0.001	0.000	0.000	0.000	0.000
748	A	747	ASN	0	-0.030	-0.003	62.515	-0.002	-0.002	0.000	0.000	0.000	0.000
749	A	748	PRO	0	0.074	0.025	66.367	0.000	0.000	0.000	0.000	0.000	0.000
750	A	749	LEU	0	-0.017	0.024	60.964	0.000	0.000	0.000	0.000	0.000	0.000
751	A	750	ARG	1	0.975	0.978	64.660	-0.047	-0.047	0.000	0.000	0.000	0.000
752	A	751	GLU	-1	-0.872	-0.933	66.103	0.038	0.038	0.000	0.000	0.000	0.000
753	A	752	TYR	0	-0.020	-0.018	63.489	0.000	0.000	0.000	0.000	0.000	0.000
754	A	753	GLN	0	-0.027	-0.027	60.676	0.000	0.000	0.000	0.000	0.000	0.000
755	A	754	MET	0	-0.022	0.002	65.537	0.000	0.000	0.000	0.000	0.000	0.000
756	A	755	GLU	-1	-0.768	-0.885	68.690	0.033	0.033	0.000	0.000	0.000	0.000
757	A	756	GLY	0	0.038	0.007	67.197	-0.001	-0.001	0.000	0.000	0.000	0.000
758	A	757	PHE	0	-0.063	-0.026	65.822	0.000	0.000	0.000	0.000	0.000	0.000
759	A	758	ALA	0	0.066	0.027	68.084	-0.001	-0.001	0.000	0.000	0.000	0.000
760	A	759	MET	0	-0.065	-0.022	70.385	-0.001	-0.001	0.000	0.000	0.000	0.000
761	A	760	PHE	0	0.012	0.003	65.216	-0.001	-0.001	0.000	0.000	0.000	0.000
762	A	761	GLU	-1	-0.903	-0.954	69.525	0.038	0.038	0.000	0.000	0.000	0.000
763	A	762	HIS	0	0.055	0.033	71.952	-0.001	-0.001	0.000	0.000	0.000	0.000
764	A	763	MET	0	-0.029	0.002	67.214	-0.001	-0.001	0.000	0.000	0.000	0.000
765	A	764	ILE	0	-0.010	-0.010	68.262	-0.001	-0.001	0.000	0.000	0.000	0.000
766	A	765	GLU	-1	-0.889	-0.941	72.377	0.030	0.030	0.000	0.000	0.000	0.000
767	A	766	SER	0	-0.060	-0.047	75.431	-0.001	-0.001	0.000	0.000	0.000	0.000
768	A	767	ILE	0	-0.068	-0.038	70.533	-0.001	-0.001	0.000	0.000	0.000	0.000
769	A	768	GLU	-1	-0.816	-0.904	74.093	0.030	0.030	0.000	0.000	0.000	0.000
770	A	769	ASP	-1	-0.775	-0.844	76.590	0.026	0.026	0.000	0.000	0.000	0.000
771	A	770	GLU	-1	-0.927	-0.954	77.428	0.022	0.022	0.000	0.000	0.000	0.000
772	A	771	VAL	0	-0.012	-0.025	74.788	-0.001	-0.001	0.000	0.000	0.000	0.000
773	A	772	ALA	0	0.028	0.023	78.247	-0.001	-0.001	0.000	0.000	0.000	0.000
774	A	773	LYS	1	0.902	0.958	81.089	-0.020	-0.020	0.000	0.000	0.000	0.000
775	A	774	PHE	0	-0.079	-0.058	79.450	-0.001	-0.001	0.000	0.000	0.000	0.000
776	A	775	VAL	0	-0.005	0.003	78.844	-0.001	-0.001	0.000	0.000	0.000	0.000
777	A	776	MET	0	-0.018	0.005	82.165	0.000	0.000	0.000	0.000	0.000	0.000
778	A	777	LYS	1	0.783	0.920	85.429	-0.018	-0.018	0.000	0.000	0.000	0.000
779	A	778	ALA	0	0.033	0.020	84.171	0.000	0.000	0.000	0.000	0.000	0.000
780	A	779	GLU	-1	-0.949	-0.955	85.459	0.016	0.016	0.000	0.000	0.000	0.000
781	A	780	ILE	0	-0.038	-0.015	81.299	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)