FMO DATABASE

FMODB ID: R8RG8

Calculation Name: 4M57-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M57

Chain ID: A

ChEMBL ID:

UniProt ID: B8Y6I0

Base Structure: X-ray

Registration Date: 2023-09-24

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	707
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13719926.626428
FMO2-HF: Nuclear repulsion	13440981.837991
FMO2-HF: Total energy	-278944.788437
FMO2-MP2: Total energy	-279739.382954

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:69:HIS)

Summations of interaction energy for fragment #1(A:69: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.
-19.997	-11.066	5.364	-5.771	-8.52	-0.011

Interaction energy analysis for fragmet #1(A:69:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.027

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	71	PHE	0	-0.024	-0.017	3.461	-7.527	-2.648	0.148	-2.325	-2.702	0.005
4	A	72	LEU	0	-0.018	0.008	2.651	-3.185	-1.729	0.763	-0.656	-1.563	0.004
5	A	73	SER	0	0.054	0.026	5.386	-1.179	-1.198	-0.001	-0.005	0.026	0.000
6	A	74	PRO	0	0.035	0.005	6.264	0.454	0.454	0.000	0.000	0.000	0.000
7	A	75	ASP	-1	-0.867	-0.936	7.275	1.119	1.119	0.000	0.000	0.000	0.000
8	A	76	ALA	0	0.013	0.009	7.160	-0.181	-0.181	0.000	0.000	0.000	0.000
9	A	77	GLN	0	-0.021	-0.014	2.506	-3.671	-2.087	4.387	-2.621	-3.349	-0.020
10	A	78	VAL	0	0.012	0.001	4.717	-0.853	-0.789	-0.001	-0.006	-0.057	0.000
11	A	79	LEU	0	-0.005	0.004	8.064	-0.268	-0.268	0.000	0.000	0.000	0.000
12	A	80	VAL	0	0.020	0.004	4.326	-0.331	-0.240	-0.001	-0.006	-0.083	0.000
13	A	81	LEU	0	0.007	0.020	5.128	-0.454	-0.454	0.000	0.000	0.000	0.000
14	A	82	ALA	0	-0.011	0.014	7.939	-0.179	-0.179	0.000	0.000	0.000	0.000
15	A	83	ILE	0	-0.035	-0.024	10.009	-0.090	-0.090	0.000	0.000	0.000	0.000
16	A	84	SER	0	-0.028	-0.037	8.361	-0.191	-0.191	0.000	0.000	0.000	0.000
17	A	85	SER	0	-0.048	-0.033	10.838	-0.104	-0.104	0.000	0.000	0.000	0.000
18	A	86	HIS	0	0.001	0.029	12.772	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	87	PRO	0	0.008	0.004	15.809	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	88	LEU	0	0.060	0.024	16.340	0.056	0.056	0.000	0.000	0.000	0.000
21	A	89	PRO	0	-0.034	-0.026	18.582	0.045	0.045	0.000	0.000	0.000	0.000
22	A	90	THR	0	0.000	-0.009	20.876	0.003	0.003	0.000	0.000	0.000	0.000
23	A	91	LEU	0	-0.018	0.008	14.544	0.029	0.029	0.000	0.000	0.000	0.000
24	A	92	ALA	0	0.031	0.006	18.402	0.057	0.057	0.000	0.000	0.000	0.000
25	A	93	ALA	0	0.008	0.008	20.488	0.031	0.031	0.000	0.000	0.000	0.000
26	A	94	PHE	0	-0.023	-0.009	13.609	0.014	0.014	0.000	0.000	0.000	0.000
27	A	95	LEU	0	0.018	0.005	14.199	0.051	0.051	0.000	0.000	0.000	0.000
28	A	96	ALA	0	0.046	0.020	17.692	0.038	0.038	0.000	0.000	0.000	0.000
29	A	97	SER	0	-0.066	-0.033	20.210	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	98	ARG	1	0.864	0.917	15.262	-0.589	-0.589	0.000	0.000	0.000	0.000
31	A	99	ARG	1	0.887	0.932	17.752	-0.360	-0.360	0.000	0.000	0.000	0.000
32	A	100	ASP	-1	-0.834	-0.899	19.313	0.534	0.534	0.000	0.000	0.000	0.000
33	A	101	GLU	-1	-0.853	-0.899	15.716	0.757	0.757	0.000	0.000	0.000	0.000
34	A	102	LEU	0	-0.008	-0.004	12.993	0.159	0.159	0.000	0.000	0.000	0.000
35	A	103	LEU	0	-0.020	-0.011	15.541	0.095	0.095	0.000	0.000	0.000	0.000
36	A	104	ARG	1	0.801	0.899	16.942	-0.810	-0.810	0.000	0.000	0.000	0.000
37	A	105	ALA	0	-0.026	0.004	11.531	0.112	0.112	0.000	0.000	0.000	0.000
38	A	106	ASP	-1	-0.785	-0.857	10.699	2.614	2.614	0.000	0.000	0.000	0.000
39	A	107	ILE	0	0.041	0.006	10.377	0.468	0.468	0.000	0.000	0.000	0.000
40	A	108	THR	0	0.020	0.004	11.061	0.066	0.066	0.000	0.000	0.000	0.000
41	A	109	SER	0	-0.058	-0.080	7.093	0.428	0.428	0.000	0.000	0.000	0.000
42	A	110	LEU	0	-0.005	0.001	6.349	1.172	1.172	0.000	0.000	0.000	0.000
43	A	111	LEU	0	-0.030	-0.002	7.238	-0.100	-0.100	0.000	0.000	0.000	0.000
44	A	112	LYS	1	0.910	0.958	6.646	-4.786	-4.786	0.000	0.000	0.000	0.000
45	A	113	ALA	0	-0.029	-0.007	2.878	-0.319	0.092	0.071	-0.115	-0.366	0.000
46	A	114	LEU	0	-0.005	0.013	4.580	-1.251	-1.178	-0.001	-0.002	-0.069	0.000
47	A	115	GLU	-1	-0.785	-0.888	7.478	-0.363	-0.363	0.000	0.000	0.000	0.000
48	A	116	LEU	0	-0.095	-0.049	4.020	-0.686	-0.423	0.000	-0.024	-0.240	0.000
49	A	117	SER	0	-0.066	-0.036	5.082	-1.763	-1.634	-0.001	-0.011	-0.117	0.000
50	A	118	GLY	0	0.032	0.026	7.183	-0.191	-0.191	0.000	0.000	0.000	0.000
51	A	119	HIS	0	-0.015	-0.011	8.240	0.095	0.095	0.000	0.000	0.000	0.000
52	A	120	TRP	0	0.045	0.005	11.356	0.333	0.333	0.000	0.000	0.000	0.000
53	A	121	GLU	-1	-0.920	-0.957	13.355	-0.061	-0.061	0.000	0.000	0.000	0.000
54	A	122	TRP	0	0.017	-0.007	11.921	0.068	0.068	0.000	0.000	0.000	0.000
55	A	123	ALA	0	-0.027	-0.005	11.096	0.133	0.133	0.000	0.000	0.000	0.000
56	A	124	LEU	0	0.024	0.012	12.679	0.060	0.060	0.000	0.000	0.000	0.000
57	A	125	ALA	0	-0.005	-0.010	16.406	0.019	0.019	0.000	0.000	0.000	0.000
58	A	126	LEU	0	-0.018	-0.007	11.468	0.007	0.007	0.000	0.000	0.000	0.000
59	A	127	LEU	0	0.028	0.009	15.383	0.010	0.010	0.000	0.000	0.000	0.000
60	A	128	ARG	1	0.791	0.847	17.041	-0.271	-0.271	0.000	0.000	0.000	0.000
61	A	129	TRP	0	-0.080	-0.034	16.290	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	130	ALA	0	0.036	0.002	16.940	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	131	GLY	0	0.002	-0.002	19.101	0.012	0.012	0.000	0.000	0.000	0.000
64	A	132	LYS	1	0.834	0.925	22.218	-0.365	-0.365	0.000	0.000	0.000	0.000
65	A	133	GLU	-1	-0.814	-0.914	21.671	0.431	0.431	0.000	0.000	0.000	0.000
66	A	134	GLY	0	-0.036	-0.018	23.384	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	135	ALA	0	-0.029	-0.013	18.095	0.034	0.034	0.000	0.000	0.000	0.000
68	A	136	ALA	0	-0.004	0.015	18.019	0.114	0.114	0.000	0.000	0.000	0.000
69	A	137	ASP	-1	-0.774	-0.879	17.444	0.971	0.971	0.000	0.000	0.000	0.000
70	A	138	ALA	0	0.009	0.000	19.426	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	139	SER	0	-0.041	-0.026	16.044	0.056	0.056	0.000	0.000	0.000	0.000
72	A	140	ALA	0	0.013	0.001	14.618	0.057	0.057	0.000	0.000	0.000	0.000
73	A	141	LEU	0	0.021	0.012	15.694	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	142	GLU	-1	-0.785	-0.879	18.164	0.490	0.490	0.000	0.000	0.000	0.000
75	A	143	MET	0	-0.067	-0.015	10.830	0.061	0.061	0.000	0.000	0.000	0.000
76	A	144	VAL	0	0.028	0.007	14.034	-0.074	-0.074	0.000	0.000	0.000	0.000
77	A	145	VAL	0	-0.007	0.000	15.581	-0.118	-0.118	0.000	0.000	0.000	0.000
78	A	146	ARG	1	0.967	0.982	13.821	-0.627	-0.627	0.000	0.000	0.000	0.000
79	A	147	ALA	0	-0.057	-0.007	13.027	-0.109	-0.109	0.000	0.000	0.000	0.000
80	A	148	LEU	0	0.010	0.000	14.381	-0.158	-0.158	0.000	0.000	0.000	0.000
81	A	149	GLY	0	0.002	-0.001	17.556	-0.077	-0.077	0.000	0.000	0.000	0.000
82	A	150	ARG	1	0.699	0.828	11.340	0.406	0.406	0.000	0.000	0.000	0.000
83	A	151	GLU	-1	-0.819	-0.905	13.554	-0.671	-0.671	0.000	0.000	0.000	0.000
84	A	152	GLY	0	-0.006	0.006	16.251	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	153	GLN	0	-0.041	-0.022	18.557	0.023	0.023	0.000	0.000	0.000	0.000
86	A	154	HIS	0	0.048	0.010	21.148	0.072	0.072	0.000	0.000	0.000	0.000
87	A	155	ASP	-1	-0.812	-0.898	24.119	0.011	0.011	0.000	0.000	0.000	0.000
88	A	156	ALA	0	-0.003	0.007	21.139	0.021	0.021	0.000	0.000	0.000	0.000
89	A	157	VAL	0	-0.002	-0.005	20.924	0.043	0.043	0.000	0.000	0.000	0.000
90	A	158	CYS	0	-0.074	-0.035	23.148	0.019	0.019	0.000	0.000	0.000	0.000
91	A	159	ALA	0	0.053	0.029	25.207	0.014	0.014	0.000	0.000	0.000	0.000
92	A	160	LEU	0	-0.026	-0.012	19.401	0.020	0.020	0.000	0.000	0.000	0.000
93	A	161	LEU	0	-0.011	-0.020	23.542	0.029	0.029	0.000	0.000	0.000	0.000
94	A	162	ASP	-1	-0.828	-0.877	26.393	0.124	0.124	0.000	0.000	0.000	0.000
95	A	163	GLU	-1	-0.875	-0.889	25.496	0.227	0.227	0.000	0.000	0.000	0.000
96	A	164	THR	0	-0.076	-0.037	23.848	0.033	0.033	0.000	0.000	0.000	0.000
97	A	165	PRO	0	-0.006	0.015	26.945	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	166	LEU	0	0.023	0.000	24.618	0.034	0.034	0.000	0.000	0.000	0.000
99	A	167	PRO	0	0.026	-0.001	23.432	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	168	PRO	0	-0.009	-0.005	26.774	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	169	GLY	0	0.106	0.054	27.647	0.029	0.029	0.000	0.000	0.000	0.000
102	A	170	SER	0	-0.076	-0.035	27.939	0.014	0.014	0.000	0.000	0.000	0.000
103	A	171	ARG	1	0.858	0.926	23.631	-0.499	-0.499	0.000	0.000	0.000	0.000
104	A	172	LEU	0	0.050	0.038	23.432	0.029	0.029	0.000	0.000	0.000	0.000
105	A	173	ASP	-1	-0.809	-0.884	20.618	0.425	0.425	0.000	0.000	0.000	0.000
106	A	174	VAL	0	0.052	0.012	22.247	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	175	ARG	1	0.795	0.879	19.461	-0.435	-0.435	0.000	0.000	0.000	0.000
108	A	176	ALA	0	-0.058	-0.021	18.642	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	177	TYR	0	0.024	-0.017	19.661	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	178	THR	0	-0.003	-0.004	22.167	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	179	THR	0	0.008	0.004	17.937	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	180	VAL	0	0.077	0.045	21.072	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	181	LEU	0	-0.012	0.003	22.973	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	182	HIS	0	0.001	-0.001	22.910	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	183	ALA	0	0.002	-0.004	22.636	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	184	LEU	0	0.017	0.010	24.762	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	185	SER	0	-0.013	-0.007	28.040	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	186	ARG	1	0.779	0.870	26.981	0.075	0.075	0.000	0.000	0.000	0.000
119	A	187	ALA	0	-0.002	0.013	27.819	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	188	GLY	0	-0.013	-0.001	29.653	0.002	0.002	0.000	0.000	0.000	0.000
121	A	189	ARG	1	0.788	0.876	28.524	0.008	0.008	0.000	0.000	0.000	0.000
122	A	190	TYR	0	0.041	0.008	32.245	0.010	0.010	0.000	0.000	0.000	0.000
123	A	191	GLU	-1	-0.811	-0.919	34.058	0.033	0.033	0.000	0.000	0.000	0.000
124	A	192	ARG	1	0.768	0.838	30.697	-0.092	-0.092	0.000	0.000	0.000	0.000
125	A	193	ALA	0	-0.031	-0.013	29.847	0.018	0.018	0.000	0.000	0.000	0.000
126	A	194	LEU	0	-0.017	-0.017	30.853	0.017	0.017	0.000	0.000	0.000	0.000
127	A	195	GLU	-1	-0.816	-0.886	32.922	0.102	0.102	0.000	0.000	0.000	0.000
128	A	196	LEU	0	0.001	0.011	25.429	0.017	0.017	0.000	0.000	0.000	0.000
129	A	197	PHE	0	-0.005	-0.018	29.976	0.020	0.020	0.000	0.000	0.000	0.000
130	A	198	ALA	0	0.004	0.000	31.325	0.010	0.010	0.000	0.000	0.000	0.000
131	A	199	GLU	-1	-0.758	-0.845	29.470	0.245	0.245	0.000	0.000	0.000	0.000
132	A	200	LEU	0	-0.019	-0.019	26.258	0.016	0.016	0.000	0.000	0.000	0.000
133	A	201	ARG	1	0.807	0.879	30.362	-0.138	-0.138	0.000	0.000	0.000	0.000
134	A	202	ARG	1	0.768	0.867	31.592	-0.230	-0.230	0.000	0.000	0.000	0.000
135	A	203	GLN	0	-0.056	-0.021	29.552	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	204	GLY	0	-0.011	-0.010	32.077	0.017	0.017	0.000	0.000	0.000	0.000
137	A	205	VAL	0	-0.032	-0.010	27.682	0.002	0.002	0.000	0.000	0.000	0.000
138	A	206	ALA	0	0.024	0.009	30.912	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	207	PRO	0	-0.035	-0.013	29.035	0.017	0.017	0.000	0.000	0.000	0.000
140	A	208	THR	0	0.027	0.000	25.385	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	209	LEU	0	0.065	0.031	28.552	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	210	VAL	0	0.006	0.001	24.166	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	211	THR	0	-0.003	0.003	26.046	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	212	TYR	0	0.030	-0.008	28.041	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	213	ASN	0	0.004	0.015	29.499	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	214	VAL	0	-0.012	-0.005	26.114	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	215	VAL	0	0.007	0.003	29.586	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	216	LEU	0	0.006	0.006	32.382	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	217	ASP	-1	-0.744	-0.849	31.843	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	218	VAL	0	-0.034	-0.010	31.376	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	219	TYR	0	0.044	0.006	34.049	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	220	GLY	0	0.025	0.001	37.023	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	221	ARG	1	0.763	0.883	32.536	0.053	0.053	0.000	0.000	0.000	0.000
154	A	222	MET	0	-0.044	-0.009	37.461	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	223	GLY	0	0.031	0.044	39.271	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	224	ARG	1	0.841	0.879	42.443	0.017	0.017	0.000	0.000	0.000	0.000
157	A	225	SER	0	-0.011	-0.002	41.306	0.006	0.006	0.000	0.000	0.000	0.000
158	A	226	TRP	0	-0.016	-0.015	42.441	0.006	0.006	0.000	0.000	0.000	0.000
159	A	227	PRO	0	0.056	0.017	44.280	0.003	0.003	0.000	0.000	0.000	0.000
160	A	228	ARG	1	0.862	0.941	38.445	-0.073	-0.073	0.000	0.000	0.000	0.000
161	A	229	ILE	0	0.020	0.005	39.182	0.006	0.006	0.000	0.000	0.000	0.000
162	A	230	VAL	0	0.043	0.020	40.761	0.003	0.003	0.000	0.000	0.000	0.000
163	A	231	ALA	0	0.033	0.015	42.844	0.004	0.004	0.000	0.000	0.000	0.000
164	A	232	LEU	0	-0.083	-0.046	35.833	0.009	0.009	0.000	0.000	0.000	0.000
165	A	233	LEU	0	0.008	0.007	38.240	0.006	0.006	0.000	0.000	0.000	0.000
166	A	234	ASP	-1	-0.881	-0.940	40.046	0.057	0.057	0.000	0.000	0.000	0.000
167	A	235	GLU	-1	-0.826	-0.866	36.527	0.116	0.116	0.000	0.000	0.000	0.000
168	A	236	MET	0	-0.033	-0.008	34.304	0.005	0.005	0.000	0.000	0.000	0.000
169	A	237	ARG	1	0.859	0.912	37.385	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	238	ALA	0	-0.023	-0.007	40.218	0.003	0.003	0.000	0.000	0.000	0.000
171	A	239	ALA	0	-0.061	-0.023	35.561	0.007	0.007	0.000	0.000	0.000	0.000
172	A	240	GLY	0	-0.007	0.003	36.145	0.009	0.009	0.000	0.000	0.000	0.000
173	A	241	VAL	0	-0.079	-0.035	32.646	0.001	0.001	0.000	0.000	0.000	0.000
174	A	242	GLU	-1	-0.857	-0.918	34.591	0.040	0.040	0.000	0.000	0.000	0.000
175	A	243	PRO	0	-0.031	-0.032	34.111	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	244	ASP	-1	-0.728	-0.859	31.014	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	245	GLY	0	0.012	0.011	33.160	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	246	PHE	0	-0.054	-0.040	27.470	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	247	THR	0	0.001	-0.005	32.276	0.000	0.000	0.000	0.000	0.000	0.000
180	A	248	ALA	0	0.016	0.008	34.538	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	249	SER	0	-0.022	-0.023	34.845	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	250	THR	0	-0.043	-0.035	33.413	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	251	VAL	0	0.003	0.008	35.787	0.000	0.000	0.000	0.000	0.000	0.000
184	A	252	ILE	0	0.036	0.026	39.020	0.000	0.000	0.000	0.000	0.000	0.000
185	A	253	ALA	0	0.008	0.002	37.389	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	254	ALA	0	-0.010	0.008	38.650	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	255	CYS	0	-0.027	0.003	40.205	0.001	0.001	0.000	0.000	0.000	0.000
188	A	256	SER	0	-0.116	-0.064	41.388	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	257	ARG	1	0.766	0.874	35.088	0.038	0.038	0.000	0.000	0.000	0.000
190	A	258	ASP	-1	-0.783	-0.876	43.121	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	259	GLY	0	-0.009	0.013	46.212	0.001	0.001	0.000	0.000	0.000	0.000
192	A	260	LEU	0	-0.021	-0.003	45.614	0.001	0.001	0.000	0.000	0.000	0.000
193	A	261	VAL	0	-0.006	-0.020	48.065	0.000	0.000	0.000	0.000	0.000	0.000
194	A	262	ASP	-1	-0.884	-0.941	49.558	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	263	GLU	-1	-0.825	-0.914	48.146	0.010	0.010	0.000	0.000	0.000	0.000
196	A	264	ALA	0	-0.008	-0.012	45.291	0.002	0.002	0.000	0.000	0.000	0.000
197	A	265	VAL	0	-0.040	-0.015	46.168	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	266	ALA	0	0.057	0.030	48.481	0.001	0.001	0.000	0.000	0.000	0.000
199	A	267	PHE	0	-0.014	-0.010	39.490	0.003	0.003	0.000	0.000	0.000	0.000
200	A	268	PHE	0	-0.008	-0.019	42.902	0.001	0.001	0.000	0.000	0.000	0.000
201	A	269	GLU	-1	-0.938	-0.977	45.183	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	270	ASP	-1	-0.795	-0.856	44.858	0.031	0.031	0.000	0.000	0.000	0.000
203	A	271	LEU	0	-0.040	-0.027	39.287	0.004	0.004	0.000	0.000	0.000	0.000
204	A	272	LYS	1	0.848	0.918	43.514	0.018	0.018	0.000	0.000	0.000	0.000
205	A	273	ALA	0	-0.041	-0.012	45.779	0.001	0.001	0.000	0.000	0.000	0.000
206	A	274	ARG	1	0.800	0.872	43.466	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	275	GLY	0	0.010	0.021	43.867	0.004	0.004	0.000	0.000	0.000	0.000
208	A	276	HIS	0	-0.083	-0.055	39.103	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	277	ALA	0	0.012	0.001	39.837	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	278	PRO	0	-0.023	-0.004	39.331	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	279	SER	0	0.041	0.020	36.560	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	280	VAL	0	0.073	0.019	37.180	0.002	0.002	0.000	0.000	0.000	0.000
213	A	281	VAL	0	-0.011	0.005	33.330	0.000	0.000	0.000	0.000	0.000	0.000
214	A	282	THR	0	-0.006	0.001	36.577	0.002	0.002	0.000	0.000	0.000	0.000
215	A	283	TYR	0	0.018	-0.019	39.121	0.002	0.002	0.000	0.000	0.000	0.000
216	A	284	ASN	0	0.000	-0.025	39.168	0.005	0.005	0.000	0.000	0.000	0.000
217	A	285	ALA	0	0.008	0.018	38.626	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	286	LEU	0	0.060	0.019	40.618	0.003	0.003	0.000	0.000	0.000	0.000
219	A	287	LEU	0	-0.041	-0.013	43.952	0.001	0.001	0.000	0.000	0.000	0.000
220	A	288	GLN	0	-0.042	-0.033	39.047	0.005	0.005	0.000	0.000	0.000	0.000
221	A	289	VAL	0	-0.020	-0.005	43.855	0.001	0.001	0.000	0.000	0.000	0.000
222	A	290	PHE	0	0.009	-0.004	45.984	0.001	0.001	0.000	0.000	0.000	0.000
223	A	291	GLY	0	0.017	0.004	47.646	0.000	0.000	0.000	0.000	0.000	0.000
224	A	292	LYS	1	0.821	0.886	41.214	0.060	0.060	0.000	0.000	0.000	0.000
225	A	293	ALA	0	0.002	0.006	48.120	0.001	0.001	0.000	0.000	0.000	0.000
226	A	294	GLY	0	-0.016	0.000	51.164	0.002	0.002	0.000	0.000	0.000	0.000
227	A	295	ASN	0	-0.046	-0.023	52.640	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	296	TYR	0	0.070	0.032	52.957	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	297	THR	0	0.002	-0.023	54.605	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	298	GLU	-1	-0.797	-0.883	52.123	-0.027	-0.027	0.000	0.000	0.000	0.000
231	A	299	ALA	0	0.000	0.012	50.013	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	300	LEU	0	0.003	-0.001	50.510	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	301	ARG	1	0.919	0.970	51.502	0.024	0.024	0.000	0.000	0.000	0.000
234	A	302	VAL	0	-0.003	0.000	46.075	0.000	0.000	0.000	0.000	0.000	0.000
235	A	303	LEU	0	-0.025	-0.011	47.402	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	304	GLY	0	0.033	0.013	49.220	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	305	GLU	-1	-0.801	-0.880	47.503	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	306	MET	0	-0.009	0.000	42.407	0.000	0.000	0.000	0.000	0.000	0.000
239	A	307	GLU	-1	-0.937	-0.954	45.979	-0.057	-0.057	0.000	0.000	0.000	0.000
240	A	308	GLN	0	0.010	0.009	48.175	0.000	0.000	0.000	0.000	0.000	0.000
241	A	309	ASN	0	-0.098	-0.054	45.067	0.005	0.005	0.000	0.000	0.000	0.000
242	A	310	GLY	0	0.009	0.010	43.907	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	311	CYS	0	-0.094	-0.045	41.591	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	312	GLN	0	-0.083	-0.045	42.793	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	313	PRO	0	-0.012	-0.009	44.516	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	314	ASP	-1	-0.773	-0.863	41.957	-0.121	-0.121	0.000	0.000	0.000	0.000
247	A	315	ALA	0	0.038	0.010	44.438	0.005	0.005	0.000	0.000	0.000	0.000
248	A	316	VAL	0	-0.039	-0.025	39.157	0.002	0.002	0.000	0.000	0.000	0.000
249	A	317	THR	0	0.022	0.013	42.434	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	318	TYR	0	0.053	0.008	43.657	0.004	0.004	0.000	0.000	0.000	0.000
251	A	319	ASN	0	-0.013	-0.013	44.442	0.004	0.004	0.000	0.000	0.000	0.000
252	A	320	GLU	-1	-0.846	-0.901	40.232	-0.098	-0.098	0.000	0.000	0.000	0.000
253	A	321	LEU	0	0.012	0.024	43.702	0.003	0.003	0.000	0.000	0.000	0.000
254	A	322	ALA	0	0.038	0.016	46.772	0.003	0.003	0.000	0.000	0.000	0.000
255	A	323	GLY	0	0.013	-0.008	46.152	0.002	0.002	0.000	0.000	0.000	0.000
256	A	324	THR	0	-0.060	-0.054	44.404	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	325	TYR	0	0.020	0.000	46.480	0.001	0.001	0.000	0.000	0.000	0.000
258	A	326	ALA	0	-0.036	-0.014	49.587	0.002	0.002	0.000	0.000	0.000	0.000
259	A	327	ARG	1	0.817	0.904	42.817	0.092	0.092	0.000	0.000	0.000	0.000
260	A	328	ALA	0	-0.012	0.016	48.115	0.001	0.001	0.000	0.000	0.000	0.000
261	A	329	GLY	0	-0.004	0.007	49.847	0.004	0.004	0.000	0.000	0.000	0.000
262	A	330	PHE	0	0.012	0.022	52.090	0.001	0.001	0.000	0.000	0.000	0.000
263	A	331	PHE	0	0.007	-0.029	54.395	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	332	GLU	-1	-0.842	-0.878	55.838	-0.049	-0.049	0.000	0.000	0.000	0.000
265	A	333	GLU	-1	-0.746	-0.849	54.096	-0.046	-0.046	0.000	0.000	0.000	0.000
266	A	334	ALA	0	-0.018	-0.002	52.222	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	335	ALA	0	-0.014	-0.006	53.536	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	336	ARG	1	0.800	0.847	56.500	0.044	0.044	0.000	0.000	0.000	0.000
269	A	337	CYS	0	-0.072	-0.016	51.573	0.000	0.000	0.000	0.000	0.000	0.000
270	A	338	LEU	0	-0.026	-0.027	51.211	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	339	ASP	-1	-0.924	-0.948	54.085	-0.061	-0.061	0.000	0.000	0.000	0.000
272	A	340	THR	0	-0.003	-0.020	54.186	0.001	0.001	0.000	0.000	0.000	0.000
273	A	341	MET	0	-0.080	-0.031	48.648	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	342	ALA	0	-0.003	0.008	53.154	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	343	SER	0	-0.026	-0.016	55.855	0.000	0.000	0.000	0.000	0.000	0.000
276	A	344	LYS	1	0.884	0.949	51.473	0.070	0.070	0.000	0.000	0.000	0.000
277	A	345	GLY	0	-0.007	0.007	53.208	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	346	LEU	0	-0.058	-0.019	48.137	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	347	LEU	0	0.047	0.014	45.822	0.002	0.002	0.000	0.000	0.000	0.000
280	A	348	PRO	0	0.017	0.014	47.831	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	349	ASN	0	0.003	-0.005	42.947	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	350	ALA	0	0.050	0.017	45.968	0.005	0.005	0.000	0.000	0.000	0.000
283	A	351	PHE	0	-0.002	0.006	43.123	0.004	0.004	0.000	0.000	0.000	0.000
284	A	352	THR	0	0.020	0.010	45.505	0.004	0.004	0.000	0.000	0.000	0.000
285	A	353	TYR	0	0.051	0.016	47.785	0.007	0.007	0.000	0.000	0.000	0.000
286	A	354	ASN	0	0.036	-0.019	48.129	0.006	0.006	0.000	0.000	0.000	0.000
287	A	355	THR	0	-0.043	-0.020	47.040	0.003	0.003	0.000	0.000	0.000	0.000
288	A	356	VAL	0	0.052	0.024	49.373	0.005	0.005	0.000	0.000	0.000	0.000
289	A	357	MET	0	-0.081	-0.017	52.803	0.003	0.003	0.000	0.000	0.000	0.000
290	A	358	THR	0	0.021	-0.025	50.168	0.003	0.003	0.000	0.000	0.000	0.000
291	A	359	ALA	0	-0.038	0.002	52.559	0.003	0.003	0.000	0.000	0.000	0.000
292	A	360	TYR	0	0.055	0.014	54.102	0.003	0.003	0.000	0.000	0.000	0.000
293	A	361	GLY	0	0.009	-0.020	56.491	0.003	0.003	0.000	0.000	0.000	0.000
294	A	362	ASN	0	-0.073	-0.042	52.208	0.002	0.002	0.000	0.000	0.000	0.000
295	A	363	VAL	0	0.017	0.028	56.577	0.003	0.003	0.000	0.000	0.000	0.000
296	A	364	GLY	0	-0.041	-0.022	59.238	0.003	0.003	0.000	0.000	0.000	0.000
297	A	365	LYS	1	0.819	0.897	61.041	0.052	0.052	0.000	0.000	0.000	0.000
298	A	366	VAL	0	0.015	-0.023	59.875	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	367	ASP	-1	-0.791	-0.877	61.332	-0.057	-0.057	0.000	0.000	0.000	0.000
300	A	368	GLU	-1	-0.783	-0.868	60.803	-0.055	-0.055	0.000	0.000	0.000	0.000
301	A	369	ALA	0	-0.014	0.002	57.161	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	370	LEU	0	-0.028	-0.015	58.064	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	371	ALA	0	0.052	0.031	60.370	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	372	LEU	0	-0.023	-0.004	53.958	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	373	PHE	0	0.025	-0.008	53.958	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	374	ASP	-1	-0.851	-0.933	56.989	-0.079	-0.079	0.000	0.000	0.000	0.000
307	A	375	GLN	0	-0.024	-0.007	57.701	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	376	MET	0	-0.039	-0.014	49.917	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	377	LYS	1	0.842	0.928	54.700	0.081	0.081	0.000	0.000	0.000	0.000
310	A	378	LYS	1	0.944	0.982	56.359	0.070	0.070	0.000	0.000	0.000	0.000
311	A	379	THR	0	-0.068	-0.035	54.136	0.000	0.000	0.000	0.000	0.000	0.000
312	A	380	GLY	0	0.025	0.014	53.788	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	381	PHE	0	-0.029	-0.016	46.845	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	382	VAL	0	0.037	0.021	50.273	0.004	0.004	0.000	0.000	0.000	0.000
315	A	383	PRO	0	-0.026	0.004	49.870	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	384	ASN	0	0.058	0.024	45.391	0.004	0.004	0.000	0.000	0.000	0.000
317	A	385	VAL	0	0.057	0.005	48.253	0.004	0.004	0.000	0.000	0.000	0.000
318	A	386	ASN	0	-0.010	-0.010	44.081	0.008	0.008	0.000	0.000	0.000	0.000
319	A	387	THR	0	0.007	0.011	48.226	0.004	0.004	0.000	0.000	0.000	0.000
320	A	388	TYR	0	0.040	-0.008	50.305	0.007	0.007	0.000	0.000	0.000	0.000
321	A	389	ASN	0	0.014	0.023	49.261	0.007	0.007	0.000	0.000	0.000	0.000
322	A	390	LEU	0	-0.012	0.012	48.941	0.005	0.005	0.000	0.000	0.000	0.000
323	A	391	VAL	0	0.056	0.020	52.034	0.005	0.005	0.000	0.000	0.000	0.000
324	A	392	LEU	0	-0.002	-0.001	55.408	0.005	0.005	0.000	0.000	0.000	0.000
325	A	393	GLY	0	0.030	0.009	54.629	0.004	0.004	0.000	0.000	0.000	0.000
326	A	394	MET	0	-0.067	-0.001	52.975	0.005	0.005	0.000	0.000	0.000	0.000
327	A	395	LEU	0	-0.007	-0.004	57.375	0.004	0.004	0.000	0.000	0.000	0.000
328	A	396	GLY	0	0.042	0.008	59.164	0.003	0.003	0.000	0.000	0.000	0.000
329	A	397	LYS	1	0.876	0.930	54.654	0.071	0.071	0.000	0.000	0.000	0.000
330	A	398	LYS	1	0.877	0.953	60.224	0.057	0.057	0.000	0.000	0.000	0.000
331	A	399	SER	0	-0.011	-0.004	63.260	0.002	0.002	0.000	0.000	0.000	0.000
332	A	400	ARG	1	0.836	0.923	64.168	0.059	0.059	0.000	0.000	0.000	0.000
333	A	401	PHE	0	0.022	-0.020	65.293	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	402	THR	0	-0.020	-0.007	65.719	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	403	VAL	0	0.097	0.052	64.042	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	404	MET	0	-0.065	-0.015	59.580	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	405	LEU	0	-0.009	-0.005	61.444	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	406	GLU	-1	-0.853	-0.930	63.515	-0.067	-0.067	0.000	0.000	0.000	0.000
339	A	407	MET	0	0.002	0.006	56.981	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	408	LEU	0	0.005	0.010	58.182	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	409	GLY	0	0.012	0.003	59.744	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	410	GLU	-1	-0.835	-0.898	58.745	-0.083	-0.083	0.000	0.000	0.000	0.000
343	A	411	MET	0	-0.069	-0.009	53.160	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	412	SER	0	0.023	0.005	55.858	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	413	ARG	1	0.826	0.904	57.539	0.081	0.081	0.000	0.000	0.000	0.000
346	A	414	SER	0	-0.012	-0.017	55.216	0.000	0.000	0.000	0.000	0.000	0.000
347	A	415	GLY	0	0.007	0.026	54.341	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	416	CYS	0	-0.132	-0.053	50.782	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	417	THR	0	0.058	0.010	50.453	0.004	0.004	0.000	0.000	0.000	0.000
350	A	418	PRO	0	-0.003	-0.012	51.300	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	419	ASN	0	0.078	0.057	47.359	0.003	0.003	0.000	0.000	0.000	0.000
352	A	420	ARG	1	0.913	0.916	48.695	0.125	0.125	0.000	0.000	0.000	0.000
353	A	421	VAL	0	0.016	0.015	47.082	0.005	0.005	0.000	0.000	0.000	0.000
354	A	422	THR	0	0.020	0.003	50.407	0.004	0.004	0.000	0.000	0.000	0.000
355	A	423	TRP	0	0.047	0.017	53.311	0.007	0.007	0.000	0.000	0.000	0.000
356	A	424	ASN	0	-0.004	-0.004	51.836	0.007	0.007	0.000	0.000	0.000	0.000
357	A	425	THR	0	-0.037	-0.028	52.809	0.004	0.004	0.000	0.000	0.000	0.000
358	A	426	MET	0	-0.032	-0.001	55.294	0.003	0.003	0.000	0.000	0.000	0.000
359	A	427	LEU	0	0.022	0.017	58.055	0.005	0.005	0.000	0.000	0.000	0.000
360	A	428	ALA	0	0.006	0.020	56.430	0.003	0.003	0.000	0.000	0.000	0.000
361	A	429	VAL	0	-0.002	0.020	58.592	0.003	0.003	0.000	0.000	0.000	0.000
362	A	430	SER	0	-0.017	-0.031	61.856	0.000	0.000	0.000	0.000	0.000	0.000
363	A	431	GLY	0	0.057	0.031	64.885	0.001	0.001	0.000	0.000	0.000	0.000
364	A	432	LYS	1	0.927	0.959	68.251	0.043	0.043	0.000	0.000	0.000	0.000
365	A	433	ARG	1	0.881	0.909	71.675	0.046	0.046	0.000	0.000	0.000	0.000
366	A	434	GLY	0	0.062	0.037	71.953	0.000	0.000	0.000	0.000	0.000	0.000
367	A	435	MET	0	-0.003	0.034	64.868	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	436	GLU	-1	-0.774	-0.870	68.138	-0.052	-0.052	0.000	0.000	0.000	0.000
369	A	437	ASP	-1	-0.831	-0.869	69.613	-0.059	-0.059	0.000	0.000	0.000	0.000
370	A	438	TYR	0	0.018	-0.003	61.474	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	439	VAL	0	0.000	-0.006	64.236	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	440	THR	0	-0.077	-0.036	65.453	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	441	ARG	1	0.901	0.926	66.788	0.059	0.059	0.000	0.000	0.000	0.000
374	A	442	VAL	0	-0.007	-0.003	60.623	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	443	LEU	0	-0.035	-0.020	62.185	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	444	GLU	-1	-0.922	-0.982	63.417	-0.070	-0.070	0.000	0.000	0.000	0.000
377	A	445	GLY	0	0.024	0.006	62.354	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	446	MET	0	-0.070	-0.035	57.369	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	447	ARG	1	0.832	0.883	59.333	0.077	0.077	0.000	0.000	0.000	0.000
380	A	448	SER	0	-0.036	-0.009	61.646	0.000	0.000	0.000	0.000	0.000	0.000
381	A	449	SER	0	-0.041	-0.017	57.420	0.000	0.000	0.000	0.000	0.000	0.000
382	A	450	GLY	0	0.005	0.009	56.755	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	451	VAL	0	-0.089	-0.051	54.493	0.001	0.001	0.000	0.000	0.000	0.000
384	A	452	GLU	-1	-0.818	-0.892	53.374	-0.102	-0.102	0.000	0.000	0.000	0.000
385	A	453	LEU	0	-0.047	-0.024	54.545	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	454	SER	0	0.050	0.027	52.086	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	455	ARG	1	0.923	0.904	52.498	0.093	0.093	0.000	0.000	0.000	0.000
388	A	456	ASP	-1	-0.830	-0.921	52.054	-0.100	-0.100	0.000	0.000	0.000	0.000
389	A	457	THR	0	-0.002	0.015	54.213	0.002	0.002	0.000	0.000	0.000	0.000
390	A	458	TYR	0	0.035	-0.013	56.278	0.003	0.003	0.000	0.000	0.000	0.000
391	A	459	ASN	0	-0.040	-0.054	56.923	0.003	0.003	0.000	0.000	0.000	0.000
392	A	460	THR	0	-0.027	-0.025	56.182	0.004	0.004	0.000	0.000	0.000	0.000
393	A	461	LEU	0	0.031	0.015	58.689	0.003	0.003	0.000	0.000	0.000	0.000
394	A	462	ILE	0	-0.051	-0.021	61.816	0.004	0.004	0.000	0.000	0.000	0.000
395	A	463	ALA	0	0.029	-0.003	60.901	0.003	0.003	0.000	0.000	0.000	0.000
396	A	464	ALA	0	-0.018	0.017	62.283	0.002	0.002	0.000	0.000	0.000	0.000
397	A	465	TYR	0	0.026	-0.018	64.009	0.002	0.002	0.000	0.000	0.000	0.000
398	A	466	GLY	0	0.014	-0.011	66.434	0.003	0.003	0.000	0.000	0.000	0.000
399	A	467	ARG	1	0.824	0.894	60.570	0.069	0.069	0.000	0.000	0.000	0.000
400	A	468	CYS	0	-0.056	0.006	66.967	0.002	0.002	0.000	0.000	0.000	0.000
401	A	469	GLY	0	-0.002	-0.016	70.189	0.002	0.002	0.000	0.000	0.000	0.000
402	A	470	SER	0	0.005	0.004	70.902	0.001	0.001	0.000	0.000	0.000	0.000
403	A	471	ARG	1	0.832	0.883	71.617	0.042	0.042	0.000	0.000	0.000	0.000
404	A	472	THR	0	0.017	0.007	72.390	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	473	ASN	0	0.053	0.018	69.660	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	474	ALA	0	0.033	0.021	67.728	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	475	PHE	0	0.012	-0.013	67.764	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	476	LYS	1	0.921	0.977	69.520	0.060	0.060	0.000	0.000	0.000	0.000
409	A	477	MET	0	0.002	0.008	64.581	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	478	TYR	0	0.020	0.011	64.503	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	479	ASN	0	0.007	-0.004	65.521	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	480	GLU	-1	-0.743	-0.799	64.068	-0.078	-0.078	0.000	0.000	0.000	0.000
413	A	481	MET	0	0.001	0.035	58.535	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	482	THR	0	-0.082	-0.062	61.927	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	483	SER	0	-0.087	-0.053	64.061	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	484	ALA	0	0.019	0.009	60.137	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	485	GLY	0	0.017	0.022	59.792	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	486	PHE	0	-0.010	-0.007	54.783	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	487	THR	0	-0.004	-0.013	56.607	0.003	0.003	0.000	0.000	0.000	0.000
420	A	488	PRO	0	-0.052	-0.017	58.114	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	489	CYM	-1	-0.803	-0.791	57.103	-0.074	-0.074	0.000	0.000	0.000	0.000
422	A	490	ILE	0	0.053	0.017	57.891	0.002	0.002	0.000	0.000	0.000	0.000
423	A	491	THR	0	-0.021	-0.028	56.478	0.002	0.002	0.000	0.000	0.000	0.000
424	A	492	THR	0	-0.001	-0.014	59.696	0.002	0.002	0.000	0.000	0.000	0.000
425	A	493	TYR	0	0.021	0.000	62.130	0.003	0.003	0.000	0.000	0.000	0.000
426	A	494	ASN	0	0.066	0.044	61.320	0.004	0.004	0.000	0.000	0.000	0.000
427	A	495	ALA	0	0.007	0.018	62.937	0.002	0.002	0.000	0.000	0.000	0.000
428	A	496	LEU	0	-0.018	-0.015	64.837	0.002	0.002	0.000	0.000	0.000	0.000
429	A	497	LEU	0	0.004	0.001	66.646	0.002	0.002	0.000	0.000	0.000	0.000
430	A	498	ASN	0	0.001	0.024	66.614	0.001	0.001	0.000	0.000	0.000	0.000
431	A	499	VAL	0	0.006	0.025	68.744	0.002	0.002	0.000	0.000	0.000	0.000
432	A	500	LEU	0	-0.034	-0.006	71.124	0.002	0.002	0.000	0.000	0.000	0.000
433	A	501	SER	0	0.013	-0.014	71.419	0.002	0.002	0.000	0.000	0.000	0.000
434	A	502	ARG	1	0.786	0.898	69.200	0.049	0.049	0.000	0.000	0.000	0.000
435	A	503	GLN	0	0.015	-0.006	75.763	0.001	0.001	0.000	0.000	0.000	0.000
436	A	504	GLY	0	0.034	0.035	77.214	0.001	0.001	0.000	0.000	0.000	0.000
437	A	505	ASP	-1	-0.765	-0.841	77.187	-0.039	-0.039	0.000	0.000	0.000	0.000
438	A	506	TRP	0	0.039	0.000	76.245	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	507	SER	0	-0.011	0.017	76.608	0.000	0.000	0.000	0.000	0.000	0.000
440	A	508	THR	0	0.015	-0.037	73.392	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	509	ALA	0	0.004	0.007	72.326	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	510	GLN	0	0.055	0.038	71.921	0.000	0.000	0.000	0.000	0.000	0.000
443	A	511	SER	0	-0.006	0.023	72.976	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	512	ILE	0	-0.001	-0.006	67.702	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	513	VAL	0	0.014	-0.001	68.196	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	514	SER	0	0.000	-0.007	68.457	0.000	0.000	0.000	0.000	0.000	0.000
447	A	515	LYS	1	0.909	0.966	67.253	0.056	0.056	0.000	0.000	0.000	0.000
448	A	516	MET	0	-0.040	-0.011	63.250	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	517	ARG	1	0.924	0.948	64.276	0.037	0.037	0.000	0.000	0.000	0.000
450	A	518	THR	0	-0.015	-0.019	65.382	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	519	LYS	1	0.902	0.955	62.841	0.062	0.062	0.000	0.000	0.000	0.000
452	A	520	GLY	0	0.049	0.038	61.231	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	521	PHE	0	-0.015	-0.003	57.725	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	522	LYS	1	0.902	0.947	60.025	0.042	0.042	0.000	0.000	0.000	0.000
455	A	523	PRO	0	-0.058	-0.032	61.128	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	524	ASN	0	0.072	0.037	58.467	0.003	0.003	0.000	0.000	0.000	0.000
457	A	525	GLU	-1	-0.738	-0.860	61.123	-0.036	-0.036	0.000	0.000	0.000	0.000
458	A	526	GLN	0	0.022	0.003	60.984	0.003	0.003	0.000	0.000	0.000	0.000
459	A	527	SER	0	-0.042	-0.054	63.812	0.000	0.000	0.000	0.000	0.000	0.000
460	A	528	TYR	0	-0.027	-0.039	65.641	0.000	0.000	0.000	0.000	0.000	0.000
461	A	529	SER	0	0.002	0.003	66.645	0.001	0.001	0.000	0.000	0.000	0.000
462	A	530	LEU	0	0.008	-0.013	65.603	0.001	0.001	0.000	0.000	0.000	0.000
463	A	531	LEU	0	0.007	0.022	69.420	0.001	0.001	0.000	0.000	0.000	0.000
464	A	532	LEU	0	0.047	0.025	70.957	0.001	0.001	0.000	0.000	0.000	0.000
465	A	533	GLN	0	-0.070	-0.034	68.531	0.001	0.001	0.000	0.000	0.000	0.000
466	A	534	CYS	0	-0.064	-0.030	72.510	0.000	0.000	0.000	0.000	0.000	0.000
467	A	535	TYR	0	-0.027	-0.032	75.314	0.001	0.001	0.000	0.000	0.000	0.000
468	A	536	ALA	0	0.031	0.013	76.903	0.001	0.001	0.000	0.000	0.000	0.000
469	A	537	LYS	1	0.807	0.912	77.196	0.035	0.035	0.000	0.000	0.000	0.000
470	A	538	GLY	0	0.008	0.004	79.070	0.000	0.000	0.000	0.000	0.000	0.000
471	A	539	GLY	0	0.009	0.012	81.543	0.001	0.001	0.000	0.000	0.000	0.000
472	A	540	ASN	0	0.001	0.010	80.567	0.002	0.002	0.000	0.000	0.000	0.000
473	A	541	VAL	0	0.061	0.001	80.821	0.000	0.000	0.000	0.000	0.000	0.000
474	A	542	ALA	0	0.025	0.023	81.673	0.000	0.000	0.000	0.000	0.000	0.000
475	A	543	GLY	0	0.022	0.002	78.932	0.000	0.000	0.000	0.000	0.000	0.000
476	A	544	ILE	0	-0.035	-0.033	76.919	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	545	ALA	0	0.041	0.023	77.137	0.000	0.000	0.000	0.000	0.000	0.000
478	A	546	ALA	0	-0.014	0.011	77.750	0.001	0.001	0.000	0.000	0.000	0.000
479	A	547	ILE	0	0.011	-0.006	71.769	0.000	0.000	0.000	0.000	0.000	0.000
480	A	548	GLU	-1	-0.795	-0.870	73.498	-0.021	-0.021	0.000	0.000	0.000	0.000
481	A	549	ASN	0	-0.025	-0.019	74.799	0.002	0.002	0.000	0.000	0.000	0.000
482	A	550	GLU	-1	-0.851	-0.900	70.284	-0.032	-0.032	0.000	0.000	0.000	0.000
483	A	551	VAL	0	-0.090	-0.061	69.642	0.000	0.000	0.000	0.000	0.000	0.000
484	A	552	TYR	0	-0.034	-0.051	70.572	0.000	0.000	0.000	0.000	0.000	0.000
485	A	553	GLY	0	0.062	0.054	72.515	0.002	0.002	0.000	0.000	0.000	0.000
486	A	554	SER	0	-0.012	-0.025	68.790	0.000	0.000	0.000	0.000	0.000	0.000
487	A	555	GLY	0	0.013	0.008	66.332	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	556	ALA	0	-0.016	-0.003	65.721	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	557	VAL	0	-0.007	0.026	65.837	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	558	PHE	0	0.014	-0.014	59.755	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	559	PRO	0	0.020	0.039	64.200	0.000	0.000	0.000	0.000	0.000	0.000
492	A	560	SER	0	-0.015	-0.041	62.215	0.002	0.002	0.000	0.000	0.000	0.000
493	A	561	TRP	0	0.089	0.034	62.632	0.001	0.001	0.000	0.000	0.000	0.000
494	A	562	VAL	0	0.019	0.016	63.038	0.001	0.001	0.000	0.000	0.000	0.000
495	A	563	ILE	0	-0.033	0.012	65.475	0.000	0.000	0.000	0.000	0.000	0.000
496	A	564	LEU	0	0.064	0.034	67.931	0.000	0.000	0.000	0.000	0.000	0.000
497	A	565	ARG	1	0.834	0.887	67.537	0.031	0.031	0.000	0.000	0.000	0.000
498	A	566	THR	0	-0.073	-0.043	68.579	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	567	LEU	0	0.025	0.013	71.150	0.000	0.000	0.000	0.000	0.000	0.000
500	A	568	VAL	0	0.020	0.024	73.489	0.001	0.001	0.000	0.000	0.000	0.000
501	A	569	ILE	0	0.003	0.003	71.428	0.000	0.000	0.000	0.000	0.000	0.000
502	A	570	ALA	0	-0.025	-0.017	74.990	0.000	0.000	0.000	0.000	0.000	0.000
503	A	571	ASN	0	0.042	0.018	76.682	0.000	0.000	0.000	0.000	0.000	0.000
504	A	572	PHE	0	0.036	0.013	78.379	0.000	0.000	0.000	0.000	0.000	0.000
505	A	573	LYS	1	0.822	0.913	75.379	0.033	0.033	0.000	0.000	0.000	0.000
506	A	574	CYS	0	-0.067	-0.028	80.375	0.000	0.000	0.000	0.000	0.000	0.000
507	A	575	ARG	1	0.867	0.937	82.474	0.024	0.024	0.000	0.000	0.000	0.000
508	A	576	ARG	1	0.858	0.919	80.035	0.021	0.021	0.000	0.000	0.000	0.000
509	A	577	LEU	0	0.047	0.007	82.446	0.000	0.000	0.000	0.000	0.000	0.000
510	A	578	ASP	-1	-0.852	-0.922	82.663	-0.016	-0.016	0.000	0.000	0.000	0.000
511	A	579	GLY	0	0.022	0.022	79.718	0.000	0.000	0.000	0.000	0.000	0.000
512	A	580	MET	0	-0.077	-0.011	78.155	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	581	GLU	-1	-0.768	-0.867	78.047	-0.012	-0.012	0.000	0.000	0.000	0.000
514	A	582	THR	0	0.003	-0.004	76.800	0.001	0.001	0.000	0.000	0.000	0.000
515	A	583	ALA	0	0.016	0.007	73.942	0.000	0.000	0.000	0.000	0.000	0.000
516	A	584	PHE	0	-0.022	-0.022	73.406	0.000	0.000	0.000	0.000	0.000	0.000
517	A	585	GLN	0	-0.017	-0.003	74.114	0.001	0.001	0.000	0.000	0.000	0.000
518	A	586	GLU	-1	-0.832	-0.902	70.562	-0.014	-0.014	0.000	0.000	0.000	0.000
519	A	587	VAL	0	-0.043	-0.038	68.794	0.000	0.000	0.000	0.000	0.000	0.000
520	A	588	LYS	1	0.887	0.945	69.384	0.012	0.012	0.000	0.000	0.000	0.000
521	A	589	ALA	0	0.019	0.012	70.765	0.001	0.001	0.000	0.000	0.000	0.000
522	A	590	ARG	1	0.784	0.874	66.136	0.020	0.020	0.000	0.000	0.000	0.000
523	A	591	GLY	0	0.024	0.022	65.713	0.000	0.000	0.000	0.000	0.000	0.000
524	A	592	TYR	0	-0.022	-0.004	61.811	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	593	ASN	0	-0.011	-0.006	63.048	0.002	0.002	0.000	0.000	0.000	0.000
526	A	594	PRO	0	-0.022	-0.004	66.478	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	595	ASP	-1	-0.692	-0.832	67.660	-0.026	-0.026	0.000	0.000	0.000	0.000
528	A	596	LEU	0	0.053	0.019	69.473	0.000	0.000	0.000	0.000	0.000	0.000
529	A	597	VAL	0	-0.017	-0.002	71.057	0.000	0.000	0.000	0.000	0.000	0.000
530	A	598	ILE	0	-0.015	0.016	70.254	0.000	0.000	0.000	0.000	0.000	0.000
531	A	599	PHE	0	0.034	0.007	71.674	0.001	0.001	0.000	0.000	0.000	0.000
532	A	600	ASN	0	0.035	0.024	75.880	0.002	0.002	0.000	0.000	0.000	0.000
533	A	601	SER	0	-0.063	-0.038	76.260	0.000	0.000	0.000	0.000	0.000	0.000
534	A	602	MET	0	-0.010	0.002	77.456	0.000	0.000	0.000	0.000	0.000	0.000
535	A	603	LEU	0	-0.005	0.012	80.040	0.001	0.001	0.000	0.000	0.000	0.000
536	A	604	SER	0	0.026	0.011	81.567	0.000	0.000	0.000	0.000	0.000	0.000
537	A	605	ILE	0	-0.035	-0.026	82.410	0.000	0.000	0.000	0.000	0.000	0.000
538	A	606	TYR	0	-0.035	-0.044	82.087	0.000	0.000	0.000	0.000	0.000	0.000
539	A	607	ALA	0	-0.008	-0.002	86.067	0.001	0.001	0.000	0.000	0.000	0.000
540	A	608	LYS	1	0.843	0.920	84.814	0.020	0.020	0.000	0.000	0.000	0.000
541	A	609	ASN	0	-0.006	-0.016	88.430	0.000	0.000	0.000	0.000	0.000	0.000
542	A	610	GLY	0	0.051	0.036	90.338	0.001	0.001	0.000	0.000	0.000	0.000
543	A	611	MET	0	-0.033	0.002	87.970	0.001	0.001	0.000	0.000	0.000	0.000
544	A	612	TYR	0	0.083	0.015	88.150	0.000	0.000	0.000	0.000	0.000	0.000
545	A	613	SER	0	0.016	0.021	88.313	0.000	0.000	0.000	0.000	0.000	0.000
546	A	614	LYS	1	0.957	0.980	84.628	0.011	0.011	0.000	0.000	0.000	0.000
547	A	615	ALA	0	-0.020	-0.014	83.766	0.000	0.000	0.000	0.000	0.000	0.000
548	A	616	THR	0	-0.009	-0.004	83.499	0.000	0.000	0.000	0.000	0.000	0.000
549	A	617	GLU	-1	-0.911	-0.959	82.618	-0.007	-0.007	0.000	0.000	0.000	0.000
550	A	618	VAL	0	-0.047	-0.009	78.614	0.000	0.000	0.000	0.000	0.000	0.000
551	A	619	PHE	0	0.010	-0.004	78.727	0.000	0.000	0.000	0.000	0.000	0.000
552	A	620	ASP	-1	-0.787	-0.884	78.833	-0.006	-0.006	0.000	0.000	0.000	0.000
553	A	621	SER	0	-0.036	-0.050	76.423	0.001	0.001	0.000	0.000	0.000	0.000
554	A	622	ILE	0	-0.076	-0.014	73.927	0.000	0.000	0.000	0.000	0.000	0.000
555	A	623	LYS	1	0.951	0.960	73.584	0.006	0.006	0.000	0.000	0.000	0.000
556	A	624	ARG	1	0.757	0.877	74.261	0.007	0.007	0.000	0.000	0.000	0.000
557	A	625	SER	0	-0.019	-0.016	69.902	0.001	0.001	0.000	0.000	0.000	0.000
558	A	626	GLY	0	0.033	0.031	69.406	0.000	0.000	0.000	0.000	0.000	0.000
559	A	627	LEU	0	-0.070	-0.021	68.231	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	628	SER	0	0.037	0.014	70.968	0.001	0.001	0.000	0.000	0.000	0.000
561	A	629	PRO	0	-0.049	-0.031	73.007	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	630	ASP	-1	-0.727	-0.868	74.197	-0.022	-0.022	0.000	0.000	0.000	0.000
563	A	631	LEU	0	0.031	0.012	76.145	0.001	0.001	0.000	0.000	0.000	0.000
564	A	632	ILE	0	-0.061	-0.026	75.581	0.000	0.000	0.000	0.000	0.000	0.000
565	A	633	THR	0	-0.006	-0.015	77.300	0.001	0.001	0.000	0.000	0.000	0.000
566	A	634	TYR	0	0.021	0.004	78.093	0.001	0.001	0.000	0.000	0.000	0.000
567	A	635	ASN	0	0.025	-0.005	81.875	0.001	0.001	0.000	0.000	0.000	0.000
568	A	636	SER	0	-0.075	-0.040	81.736	0.000	0.000	0.000	0.000	0.000	0.000
569	A	637	LEU	0	-0.007	0.001	83.341	0.000	0.000	0.000	0.000	0.000	0.000
570	A	638	MET	0	-0.046	-0.002	86.022	0.000	0.000	0.000	0.000	0.000	0.000
571	A	639	ASP	-1	-0.843	-0.917	87.437	-0.018	-0.018	0.000	0.000	0.000	0.000
572	A	640	MET	0	-0.001	0.006	87.927	0.000	0.000	0.000	0.000	0.000	0.000
573	A	641	TYR	0	0.063	0.021	88.100	0.000	0.000	0.000	0.000	0.000	0.000
574	A	642	ALA	0	-0.012	0.000	91.960	0.000	0.000	0.000	0.000	0.000	0.000
575	A	643	LYS	1	0.721	0.850	90.959	0.017	0.017	0.000	0.000	0.000	0.000
576	A	644	CYS	0	-0.011	-0.001	93.011	0.000	0.000	0.000	0.000	0.000	0.000
577	A	645	SER	0	-0.006	0.001	96.085	0.000	0.000	0.000	0.000	0.000	0.000
578	A	646	GLU	-1	-0.916	-0.945	94.495	-0.009	-0.009	0.000	0.000	0.000	0.000
579	A	647	SER	0	-0.003	-0.025	94.469	0.000	0.000	0.000	0.000	0.000	0.000
580	A	648	TRP	0	0.051	0.024	94.381	0.000	0.000	0.000	0.000	0.000	0.000
581	A	649	GLU	-1	-0.792	-0.866	90.382	-0.008	-0.008	0.000	0.000	0.000	0.000
582	A	650	ALA	0	-0.031	-0.017	89.744	0.000	0.000	0.000	0.000	0.000	0.000
583	A	651	GLU	-1	-0.792	-0.905	89.666	-0.012	-0.012	0.000	0.000	0.000	0.000
584	A	652	LYS	1	0.816	0.901	89.813	0.008	0.008	0.000	0.000	0.000	0.000
585	A	653	ILE	0	0.015	0.007	84.464	0.000	0.000	0.000	0.000	0.000	0.000
586	A	654	LEU	0	-0.002	0.001	85.562	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	655	ASN	0	0.007	-0.015	86.452	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	656	GLN	0	-0.033	-0.028	83.712	0.000	0.000	0.000	0.000	0.000	0.000
589	A	657	LEU	0	-0.023	-0.021	80.645	0.000	0.000	0.000	0.000	0.000	0.000
590	A	658	LYS	1	0.781	0.886	82.076	0.014	0.014	0.000	0.000	0.000	0.000
591	A	659	CYS	0	-0.026	-0.004	83.103	0.000	0.000	0.000	0.000	0.000	0.000
592	A	660	SER	0	0.008	0.021	78.150	0.000	0.000	0.000	0.000	0.000	0.000
593	A	661	GLN	0	-0.035	-0.024	76.721	0.000	0.000	0.000	0.000	0.000	0.000
594	A	662	THR	0	-0.037	-0.014	73.011	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	663	MET	0	-0.057	-0.015	74.562	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	664	LYS	1	0.920	0.955	77.323	0.021	0.021	0.000	0.000	0.000	0.000
597	A	665	PRO	0	0.036	0.033	80.586	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	666	ASP	-1	-0.767	-0.890	81.498	-0.023	-0.023	0.000	0.000	0.000	0.000
599	A	667	VAL	0	0.034	0.023	83.522	0.001	0.001	0.000	0.000	0.000	0.000
600	A	668	VAL	0	-0.027	-0.011	83.910	0.001	0.001	0.000	0.000	0.000	0.000
601	A	669	SER	0	-0.008	-0.002	84.700	0.001	0.001	0.000	0.000	0.000	0.000
602	A	670	TYR	0	0.011	-0.056	85.908	0.001	0.001	0.000	0.000	0.000	0.000
603	A	671	ASN	0	0.023	-0.008	89.634	0.001	0.001	0.000	0.000	0.000	0.000
604	A	672	THR	0	-0.047	-0.024	88.639	0.000	0.000	0.000	0.000	0.000	0.000
605	A	673	VAL	0	0.007	0.011	90.506	0.001	0.001	0.000	0.000	0.000	0.000
606	A	674	ILE	0	-0.003	0.013	93.044	0.001	0.001	0.000	0.000	0.000	0.000
607	A	675	ASN	0	0.014	-0.011	94.537	0.000	0.000	0.000	0.000	0.000	0.000
608	A	676	GLY	0	0.043	0.027	95.082	0.000	0.000	0.000	0.000	0.000	0.000
609	A	677	PHE	0	0.011	0.000	95.882	0.001	0.001	0.000	0.000	0.000	0.000
610	A	678	CYS	0	-0.072	-0.029	98.972	0.000	0.000	0.000	0.000	0.000	0.000
611	A	679	LYS	1	0.801	0.900	97.638	0.013	0.013	0.000	0.000	0.000	0.000
612	A	680	GLN	0	0.004	-0.001	99.687	0.000	0.000	0.000	0.000	0.000	0.000
613	A	681	GLY	0	0.020	0.017	102.211	0.001	0.001	0.000	0.000	0.000	0.000
614	A	682	LEU	0	0.003	0.014	100.971	0.000	0.000	0.000	0.000	0.000	0.000
615	A	683	VAL	0	-0.015	-0.022	101.919	0.000	0.000	0.000	0.000	0.000	0.000
616	A	684	LYS	1	0.915	0.954	102.290	0.010	0.010	0.000	0.000	0.000	0.000
617	A	685	GLU	-1	-0.819	-0.889	99.185	-0.011	-0.011	0.000	0.000	0.000	0.000
618	A	686	ALA	0	-0.012	-0.002	97.834	0.000	0.000	0.000	0.000	0.000	0.000
619	A	687	GLN	0	0.010	0.003	97.792	0.000	0.000	0.000	0.000	0.000	0.000
620	A	688	ARG	1	0.787	0.895	96.128	0.011	0.011	0.000	0.000	0.000	0.000
621	A	689	VAL	0	0.060	0.019	92.599	0.000	0.000	0.000	0.000	0.000	0.000
622	A	690	LEU	0	-0.033	-0.021	93.693	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	691	SER	0	-0.040	-0.036	94.690	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	692	GLU	-1	-0.900	-0.941	91.902	-0.013	-0.013	0.000	0.000	0.000	0.000
625	A	693	MET	0	-0.065	-0.011	89.012	0.000	0.000	0.000	0.000	0.000	0.000
626	A	694	VAL	0	-0.029	-0.016	89.771	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	695	ALA	0	-0.019	0.003	90.980	0.000	0.000	0.000	0.000	0.000	0.000
628	A	696	ASP	-1	-0.820	-0.876	86.483	-0.016	-0.016	0.000	0.000	0.000	0.000
629	A	697	GLY	0	-0.017	-0.006	86.052	-0.001	-0.001	0.000	0.000	0.000	0.000
630	A	698	MET	0	-0.064	-0.014	82.445	-0.001	-0.001	0.000	0.000	0.000	0.000
631	A	699	ALA	0	0.032	0.006	87.552	0.001	0.001	0.000	0.000	0.000	0.000
632	A	700	PRO	0	-0.002	0.007	89.485	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	701	CYS	0	-0.039	-0.002	91.284	0.000	0.000	0.000	0.000	0.000	0.000
634	A	702	ALA	0	0.092	0.035	93.057	0.001	0.001	0.000	0.000	0.000	0.000
635	A	703	VAL	0	0.039	0.007	94.927	0.001	0.001	0.000	0.000	0.000	0.000
636	A	704	THR	0	0.009	-0.006	93.503	0.000	0.000	0.000	0.000	0.000	0.000
637	A	705	TYR	0	0.053	0.018	95.502	0.001	0.001	0.000	0.000	0.000	0.000
638	A	706	HIS	0	0.018	0.023	99.295	0.001	0.001	0.000	0.000	0.000	0.000
639	A	707	THR	0	-0.041	-0.025	98.021	0.000	0.000	0.000	0.000	0.000	0.000
640	A	708	LEU	0	0.018	0.018	99.504	0.001	0.001	0.000	0.000	0.000	0.000
641	A	709	VAL	0	0.015	0.021	101.811	0.001	0.001	0.000	0.000	0.000	0.000
642	A	710	GLY	0	0.019	0.018	103.979	0.000	0.000	0.000	0.000	0.000	0.000
643	A	711	GLY	0	-0.008	-0.016	103.967	0.000	0.000	0.000	0.000	0.000	0.000
644	A	712	TYR	0	0.019	-0.042	104.457	0.001	0.001	0.000	0.000	0.000	0.000
645	A	713	SER	0	-0.002	-0.010	107.673	0.000	0.000	0.000	0.000	0.000	0.000
646	A	714	SER	0	-0.095	-0.030	107.658	0.000	0.000	0.000	0.000	0.000	0.000
647	A	715	LEU	0	-0.024	-0.003	107.307	0.000	0.000	0.000	0.000	0.000	0.000
648	A	716	GLU	-1	-0.847	-0.916	111.315	-0.011	-0.011	0.000	0.000	0.000	0.000
649	A	717	MET	0	-0.017	0.021	109.362	0.000	0.000	0.000	0.000	0.000	0.000
650	A	718	PHE	0	0.002	-0.017	110.539	0.000	0.000	0.000	0.000	0.000	0.000
651	A	719	SER	0	0.005	-0.006	111.889	0.000	0.000	0.000	0.000	0.000	0.000
652	A	720	GLU	-1	-0.787	-0.875	107.106	-0.012	-0.012	0.000	0.000	0.000	0.000
653	A	721	ALA	0	-0.028	-0.008	107.120	-0.001	-0.001	0.000	0.000	0.000	0.000
654	A	722	ARG	1	0.780	0.869	107.554	0.014	0.014	0.000	0.000	0.000	0.000
655	A	723	GLU	-1	-0.860	-0.914	104.469	-0.015	-0.015	0.000	0.000	0.000	0.000
656	A	724	VAL	0	0.033	0.023	101.840	-0.001	-0.001	0.000	0.000	0.000	0.000
657	A	725	ILE	0	-0.028	-0.022	103.471	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	726	GLY	0	0.017	0.011	105.178	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	727	TYR	0	0.014	0.005	96.776	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	728	MET	0	-0.041	-0.018	99.085	0.000	0.000	0.000	0.000	0.000	0.000
661	A	729	VAL	0	-0.004	0.004	100.991	-0.001	-0.001	0.000	0.000	0.000	0.000
662	A	730	GLN	0	-0.029	-0.016	102.820	0.000	0.000	0.000	0.000	0.000	0.000
663	A	731	HIS	1	0.870	0.941	96.478	0.018	0.018	0.000	0.000	0.000	0.000
664	A	732	GLY	0	-0.002	0.009	97.740	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	733	LEU	0	-0.036	-0.015	95.066	-0.001	-0.001	0.000	0.000	0.000	0.000
666	A	734	LYS	1	0.853	0.937	98.594	0.021	0.021	0.000	0.000	0.000	0.000
667	A	735	PRO	0	0.051	0.022	100.696	0.000	0.000	0.000	0.000	0.000	0.000
668	A	736	MET	0	-0.012	-0.001	99.509	0.000	0.000	0.000	0.000	0.000	0.000
669	A	737	GLU	-1	-0.819	-0.921	102.680	-0.020	-0.020	0.000	0.000	0.000	0.000
670	A	738	LEU	0	-0.003	-0.008	102.044	0.001	0.001	0.000	0.000	0.000	0.000
671	A	739	THR	0	0.018	-0.025	103.141	0.000	0.000	0.000	0.000	0.000	0.000
672	A	740	TYR	0	0.035	0.014	105.527	0.000	0.000	0.000	0.000	0.000	0.000
673	A	741	ARG	1	0.847	0.924	108.545	0.017	0.017	0.000	0.000	0.000	0.000
674	A	742	ARG	1	0.864	0.920	105.919	0.015	0.015	0.000	0.000	0.000	0.000
675	A	743	VAL	0	0.016	0.027	108.700	0.000	0.000	0.000	0.000	0.000	0.000
676	A	744	VAL	0	0.043	0.014	111.035	0.000	0.000	0.000	0.000	0.000	0.000
677	A	745	GLU	-1	-0.796	-0.879	110.034	-0.016	-0.016	0.000	0.000	0.000	0.000
678	A	746	SER	0	-0.038	-0.035	111.748	0.000	0.000	0.000	0.000	0.000	0.000
679	A	747	TYR	0	-0.001	-0.011	113.920	0.000	0.000	0.000	0.000	0.000	0.000
680	A	748	CYS	0	-0.023	0.003	116.939	0.000	0.000	0.000	0.000	0.000	0.000
681	A	749	ARG	1	0.789	0.876	110.836	0.015	0.015	0.000	0.000	0.000	0.000
682	A	750	ALA	0	0.020	0.014	117.329	0.000	0.000	0.000	0.000	0.000	0.000
683	A	751	LYS	1	0.822	0.916	119.128	0.012	0.012	0.000	0.000	0.000	0.000
684	A	752	ARG	1	0.838	0.893	117.558	0.011	0.011	0.000	0.000	0.000	0.000
685	A	753	PHE	0	0.044	0.008	120.863	0.000	0.000	0.000	0.000	0.000	0.000
686	A	754	GLU	-1	-0.823	-0.911	121.634	-0.012	-0.012	0.000	0.000	0.000	0.000
687	A	755	GLU	-1	-0.774	-0.839	118.390	-0.012	-0.012	0.000	0.000	0.000	0.000
688	A	756	ALA	0	0.010	0.015	117.453	0.000	0.000	0.000	0.000	0.000	0.000
689	A	757	ARG	1	0.809	0.874	117.837	0.013	0.013	0.000	0.000	0.000	0.000
690	A	758	GLY	0	0.026	0.030	119.851	0.000	0.000	0.000	0.000	0.000	0.000
691	A	759	PHE	0	0.024	-0.003	110.465	0.000	0.000	0.000	0.000	0.000	0.000
692	A	760	LEU	0	-0.036	-0.031	113.903	0.000	0.000	0.000	0.000	0.000	0.000
693	A	761	SER	0	-0.050	-0.023	115.757	0.000	0.000	0.000	0.000	0.000	0.000
694	A	762	GLU	-1	-0.836	-0.884	114.606	-0.014	-0.014	0.000	0.000	0.000	0.000
695	A	763	VAL	0	-0.138	-0.063	110.412	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	773	LYS	1	0.899	0.919	114.939	0.016	0.016	0.000	0.000	0.000	0.000
697	A	774	ALA	0	0.012	-0.004	113.237	0.000	0.000	0.000	0.000	0.000	0.000
698	A	775	LEU	0	0.000	-0.003	111.086	0.000	0.000	0.000	0.000	0.000	0.000
699	A	776	GLU	-1	-0.774	-0.866	115.270	-0.015	-0.015	0.000	0.000	0.000	0.000
700	A	777	ALA	0	0.011	0.010	118.287	0.000	0.000	0.000	0.000	0.000	0.000
701	A	778	TYR	0	0.002	-0.007	114.395	0.000	0.000	0.000	0.000	0.000	0.000
702	A	779	ILE	0	0.003	-0.010	117.754	0.000	0.000	0.000	0.000	0.000	0.000
703	A	780	GLU	-1	-0.853	-0.913	120.060	-0.013	-0.013	0.000	0.000	0.000	0.000
704	A	781	ASP	-1	-0.958	-0.976	119.657	-0.015	-0.015	0.000	0.000	0.000	0.000
705	A	782	ALA	0	-0.051	-0.025	119.148	0.000	0.000	0.000	0.000	0.000	0.000
706	A	783	GLN	0	-0.063	-0.023	121.267	0.000	0.000	0.000	0.000	0.000	0.000
707	A	784	PHE	0	-0.045	-0.016	124.714	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:69:HIS)