FMO DATABASE

FMODB ID: 893GY

Calculation Name: 4A2Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4A2Q

Chain ID: A

ChEMBL ID:

UniProt ID: D3TI84

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	679
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15449642.384609
FMO2-HF: Nuclear repulsion	15172872.050268
FMO2-HF: Total energy	-276770.334341
FMO2-MP2: Total energy	-277566.775778

3D Structure Molmil

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:1:MET)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.38	-3.162	6.386	-4.456	-7.147	-0.014

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.020

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	3	ALA	0	0.026	0.006	3.903	-0.359	1.978	-0.013	-1.284	-1.039	0.003
4	A	4	ASP	-1	-0.839	-0.914	2.224	-0.293	0.436	5.361	-2.319	-3.771	-0.013
5	A	5	GLU	-1	-0.853	-0.915	2.344	-6.480	-4.676	1.039	-0.812	-2.031	-0.004
6	A	6	LYS	1	0.806	0.895	4.686	0.746	0.860	0.000	-0.021	-0.093	0.000
7	A	7	ARG	1	0.820	0.885	5.360	-1.184	-1.184	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.016	-0.003	6.074	-0.243	-0.243	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.023	0.001	8.092	-0.214	-0.214	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.029	0.011	10.424	-0.098	-0.098	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.064	-0.034	10.962	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.041	-0.008	9.279	-0.079	-0.079	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.778	0.855	13.664	-0.087	-0.087	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.807	0.870	16.006	-0.213	-0.213	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.058	-0.064	15.816	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.026	0.025	13.428	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.829	-0.919	18.093	0.033	0.033	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.801	0.890	20.840	-0.100	-0.100	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.018	-0.016	20.909	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.054	0.031	17.574	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.036	0.013	21.387	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.003	0.000	21.325	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.019	0.016	22.512	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.058	-0.035	24.395	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.006	0.009	18.772	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.023	-0.022	21.008	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.015	0.009	22.468	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.002	-0.002	19.905	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	MET	0	0.057	0.026	16.555	-0.068	-0.068	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.053	-0.045	19.467	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.939	-0.958	18.653	-0.368	-0.368	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.070	-0.027	14.121	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.005	0.005	17.216	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.045	0.031	20.228	0.020	0.020	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.813	-0.918	23.749	-0.195	-0.195	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.861	-0.913	26.811	-0.134	-0.134	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.036	0.030	20.445	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.788	0.886	22.350	0.243	0.243	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.843	-0.909	25.062	-0.096	-0.096	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.841	0.891	24.273	0.145	0.145	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.010	-0.002	21.644	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.919	0.947	25.917	0.143	0.143	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.752	0.866	28.798	0.084	0.084	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.871	-0.921	26.666	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.883	-0.936	27.874	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.839	-0.912	29.280	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.779	0.901	30.677	0.064	0.064	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.055	0.016	30.419	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.018	0.024	25.597	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.018	0.000	24.645	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.013	0.033	24.114	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.029	0.016	24.507	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.003	-0.009	20.962	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.007	0.006	19.797	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.002	0.006	19.953	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.004	-0.020	16.881	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.017	0.008	13.948	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.803	-0.872	15.572	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.034	-0.021	17.038	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.001	-0.003	12.236	-0.056	-0.056	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.028	-0.007	11.242	-0.103	-0.103	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.066	-0.028	12.886	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.024	0.013	13.640	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.839	-0.921	9.795	-1.086	-1.086	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.031	0.000	12.050	-0.081	-0.081	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.956	0.945	10.763	0.508	0.508	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.053	0.031	9.317	0.154	0.154	0.000	0.000	0.000	0.000
68	A	68	TRP	0	0.053	0.034	7.879	0.090	0.090	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.003	0.014	6.010	0.242	0.242	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.758	0.827	9.167	0.831	0.831	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.051	0.016	10.576	0.186	0.186	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.015	-0.017	11.855	0.130	0.130	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.017	0.009	8.944	0.102	0.102	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.806	-0.897	13.214	-0.447	-0.447	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.028	-0.011	15.953	0.060	0.060	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.055	-0.032	14.268	0.046	0.046	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.019	-0.010	15.776	0.041	0.041	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.041	-0.013	19.033	0.025	0.025	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.035	-0.012	21.072	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.074	0.039	22.474	0.017	0.017	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.004	-0.004	19.504	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.022	-0.013	18.629	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.009	0.014	18.213	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.005	-0.024	16.665	0.036	0.036	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.000	0.011	14.113	0.029	0.029	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.831	-0.897	13.199	0.111	0.111	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.012	0.007	13.215	0.062	0.062	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.042	-0.034	10.120	0.123	0.123	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.818	-0.875	8.867	-0.221	-0.221	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.104	-0.068	8.655	0.166	0.166	0.000	0.000	0.000	0.000
91	A	91	TRP	0	-0.004	0.004	4.893	-0.218	0.016	-0.001	-0.020	-0.213	0.000
92	A	92	ASP	-1	-0.769	-0.844	9.699	0.264	0.264	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.030	0.002	11.118	-0.063	-0.063	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.096	-0.076	15.994	-0.058	-0.058	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.801	0.885	18.872	-0.122	-0.122	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.037	0.020	17.120	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.791	-0.844	20.045	0.168	0.168	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.830	0.911	21.692	-0.144	-0.144	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.010	0.013	23.567	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.800	-0.869	23.647	0.090	0.090	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.003	0.010	26.059	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.034	0.009	28.533	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.819	0.897	23.919	-0.069	-0.069	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.006	0.000	29.390	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.020	0.000	31.826	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.007	-0.003	33.219	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.989	0.986	30.797	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.769	0.871	35.918	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.013	-0.001	38.284	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.844	-0.900	37.878	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.038	0.023	40.442	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.056	-0.058	43.601	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.046	-0.022	38.376	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.011	0.009	42.926	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.789	-0.886	45.192	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.044	-0.018	42.051	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.762	-0.882	43.928	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.015	0.008	40.420	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.012	-0.003	40.735	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.033	-0.017	42.485	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.001	-0.001	38.660	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.043	0.014	35.977	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.026	-0.015	36.804	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.045	-0.020	37.679	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.001	-0.007	33.404	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.006	0.007	32.691	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.002	-0.006	28.584	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.062	-0.020	28.217	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.005	0.028	28.020	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.003	0.005	24.122	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.857	-0.933	27.768	-0.075	-0.075	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.926	0.947	27.702	0.103	0.103	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.772	-0.873	28.357	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.062	-0.026	31.821	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.912	-0.958	33.564	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.831	-0.908	32.804	-0.041	-0.041	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.022	-0.016	33.987	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.036	-0.028	37.613	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.000	-0.001	39.227	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.030	-0.011	37.669	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.020	-0.024	41.477	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.950	-0.955	43.507	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.072	-0.047	43.728	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.917	0.972	43.374	0.019	0.019	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.003	-0.029	45.345	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.876	0.939	44.777	0.014	0.014	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.058	0.033	44.045	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.029	0.030	42.301	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.039	0.020	40.412	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.021	-0.012	39.176	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.003	-0.021	38.489	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.811	0.894	31.996	0.034	0.034	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.012	-0.001	34.564	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.007	-0.009	34.008	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.884	-0.914	31.909	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.016	-0.010	29.890	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.021	0.016	29.053	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.119	-0.070	29.191	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.758	0.861	23.729	0.021	0.021	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.007	0.002	24.691	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.812	-0.915	20.529	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.853	0.935	21.715	0.046	0.046	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.799	-0.921	22.936	0.099	0.099	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.042	0.017	25.000	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	TRP	0	0.076	0.034	27.077	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.007	0.014	29.103	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.872	0.928	31.865	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.005	-0.005	31.820	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.028	0.017	34.164	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.016	0.002	36.062	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.058	0.033	37.459	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.027	0.032	37.914	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.011	0.003	39.852	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.858	-0.914	42.155	0.013	0.013	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.077	-0.044	42.187	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.046	-0.034	43.098	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.023	0.024	45.756	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.008	-0.014	44.910	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.039	-0.026	45.881	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.783	0.870	46.739	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.063	0.031	43.052	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.033	-0.049	42.007	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.884	-0.926	42.031	0.022	0.022	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.009	-0.004	42.427	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	TRP	0	-0.007	0.011	33.422	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.845	-0.891	36.463	0.035	0.035	0.000	0.000	0.000	0.000
187	A	245	LYS	1	0.849	0.891	65.113	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	246	ALA	0	-0.031	-0.004	70.573	0.000	0.000	0.000	0.000	0.000	0.000
189	A	247	ARG	1	0.866	0.943	69.908	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	248	SER	0	0.042	0.002	74.458	0.000	0.000	0.000	0.000	0.000	0.000
191	A	249	TYR	0	-0.013	-0.041	71.089	0.000	0.000	0.000	0.000	0.000	0.000
192	A	250	GLN	0	-0.051	-0.026	69.191	0.000	0.000	0.000	0.000	0.000	0.000
193	A	251	ILE	0	0.044	0.018	73.345	0.001	0.001	0.000	0.000	0.000	0.000
194	A	252	GLU	-1	-0.748	-0.849	75.283	0.008	0.008	0.000	0.000	0.000	0.000
195	A	253	LEU	0	-0.036	-0.022	72.155	0.000	0.000	0.000	0.000	0.000	0.000
196	A	254	ALA	0	0.042	0.025	72.271	0.000	0.000	0.000	0.000	0.000	0.000
197	A	255	GLN	0	-0.008	0.000	73.519	0.000	0.000	0.000	0.000	0.000	0.000
198	A	256	PRO	0	0.000	0.004	75.448	0.000	0.000	0.000	0.000	0.000	0.000
199	A	257	ALA	0	0.033	0.011	71.189	0.000	0.000	0.000	0.000	0.000	0.000
200	A	258	ILE	0	0.004	0.005	72.627	0.000	0.000	0.000	0.000	0.000	0.000
201	A	259	ASN	0	-0.106	-0.056	74.058	0.000	0.000	0.000	0.000	0.000	0.000
202	A	260	GLY	0	0.017	0.011	73.395	0.000	0.000	0.000	0.000	0.000	0.000
203	A	261	LYS	1	0.803	0.888	74.006	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	262	ASN	0	0.031	0.022	71.806	0.000	0.000	0.000	0.000	0.000	0.000
205	A	263	ALA	0	-0.012	-0.006	71.798	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	264	LEU	0	0.007	-0.002	70.838	0.001	0.001	0.000	0.000	0.000	0.000
207	A	265	ILE	0	0.007	0.009	69.830	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	266	CYS	0	-0.027	-0.005	70.724	0.000	0.000	0.000	0.000	0.000	0.000
209	A	267	ALA	0	0.029	0.014	71.294	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	268	PRO	0	0.035	0.027	70.308	0.000	0.000	0.000	0.000	0.000	0.000
211	A	269	THR	0	0.010	-0.018	64.984	0.000	0.000	0.000	0.000	0.000	0.000
212	A	270	GLY	0	0.078	0.052	66.677	0.000	0.000	0.000	0.000	0.000	0.000
213	A	271	SER	0	-0.035	-0.028	67.604	0.000	0.000	0.000	0.000	0.000	0.000
214	A	272	GLY	0	0.056	0.038	66.110	0.000	0.000	0.000	0.000	0.000	0.000
215	A	273	LYS	1	0.812	0.891	64.297	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	274	THR	0	0.045	0.006	60.324	0.000	0.000	0.000	0.000	0.000	0.000
217	A	275	PHE	0	0.010	0.023	63.593	0.000	0.000	0.000	0.000	0.000	0.000
218	A	276	VAL	0	0.023	0.008	65.364	0.000	0.000	0.000	0.000	0.000	0.000
219	A	277	SER	0	-0.029	-0.028	63.646	0.000	0.000	0.000	0.000	0.000	0.000
220	A	278	ILE	0	0.019	0.012	61.204	0.000	0.000	0.000	0.000	0.000	0.000
221	A	279	LEU	0	0.021	0.015	64.098	0.000	0.000	0.000	0.000	0.000	0.000
222	A	280	ILE	0	-0.014	-0.003	67.465	0.000	0.000	0.000	0.000	0.000	0.000
223	A	281	CYS	0	-0.053	-0.006	63.122	0.000	0.000	0.000	0.000	0.000	0.000
224	A	282	GLU	-1	-0.737	-0.849	64.755	0.012	0.012	0.000	0.000	0.000	0.000
225	A	283	HIS	0	0.006	-0.004	66.071	0.000	0.000	0.000	0.000	0.000	0.000
226	A	284	HIS	0	0.006	0.020	66.169	0.001	0.001	0.000	0.000	0.000	0.000
227	A	285	PHE	0	-0.007	-0.022	60.595	0.000	0.000	0.000	0.000	0.000	0.000
228	A	286	GLN	0	-0.062	-0.031	66.499	0.000	0.000	0.000	0.000	0.000	0.000
229	A	287	ASN	0	-0.065	-0.031	69.599	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	288	MET	0	-0.023	0.029	66.603	0.000	0.000	0.000	0.000	0.000	0.000
231	A	289	PRO	0	-0.005	0.012	69.919	0.000	0.000	0.000	0.000	0.000	0.000
232	A	290	ALA	0	-0.014	-0.027	70.364	0.001	0.001	0.000	0.000	0.000	0.000
233	A	291	GLY	0	0.017	0.010	67.593	0.000	0.000	0.000	0.000	0.000	0.000
234	A	292	ARG	1	0.862	0.919	65.982	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	293	LYS	1	1.010	0.994	58.448	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	294	ALA	0	-0.002	0.008	63.649	0.000	0.000	0.000	0.000	0.000	0.000
237	A	295	LYS	1	0.819	0.917	56.209	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	296	VAL	0	0.000	0.003	59.858	0.000	0.000	0.000	0.000	0.000	0.000
239	A	297	VAL	0	0.025	0.018	57.346	0.001	0.001	0.000	0.000	0.000	0.000
240	A	298	PHE	0	-0.013	-0.012	57.759	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	299	LEU	0	0.004	0.011	57.044	0.001	0.001	0.000	0.000	0.000	0.000
242	A	300	ALA	0	0.030	0.003	56.109	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	301	THR	0	-0.022	-0.010	56.085	0.001	0.001	0.000	0.000	0.000	0.000
244	A	302	LYS	1	0.903	0.950	54.745	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	303	VAL	0	0.105	0.051	48.134	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	304	PRO	0	0.053	0.023	50.954	0.000	0.000	0.000	0.000	0.000	0.000
247	A	305	VAL	0	-0.010	-0.001	51.888	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	306	TYR	0	-0.014	-0.019	47.655	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	307	GLU	-1	-0.767	-0.865	47.584	0.026	0.026	0.000	0.000	0.000	0.000
250	A	308	GLN	0	-0.022	-0.009	51.000	0.000	0.000	0.000	0.000	0.000	0.000
251	A	309	GLN	0	0.017	0.018	53.782	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	310	LYS	1	0.859	0.918	46.157	-0.028	-0.028	0.000	0.000	0.000	0.000
253	A	311	ASN	0	-0.043	-0.031	48.700	0.000	0.000	0.000	0.000	0.000	0.000
254	A	312	VAL	0	-0.045	-0.015	52.294	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	313	PHE	0	-0.001	-0.021	55.931	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	314	LYS	1	0.820	0.902	48.250	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	315	HIS	0	0.042	0.036	52.705	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	316	HIS	0	-0.059	-0.026	54.701	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	317	PHE	0	0.002	-0.011	57.326	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	318	GLU	-1	-0.792	-0.880	50.502	0.021	0.021	0.000	0.000	0.000	0.000
261	A	319	ARG	1	0.796	0.886	55.019	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	320	GLN	0	-0.085	-0.049	56.897	0.000	0.000	0.000	0.000	0.000	0.000
263	A	321	GLY	0	-0.008	0.004	56.866	0.000	0.000	0.000	0.000	0.000	0.000
264	A	322	TYR	0	-0.047	-0.010	56.677	0.001	0.001	0.000	0.000	0.000	0.000
265	A	323	SER	0	-0.026	-0.025	52.014	0.000	0.000	0.000	0.000	0.000	0.000
266	A	324	VAL	0	0.017	0.005	52.697	0.000	0.000	0.000	0.000	0.000	0.000
267	A	325	GLN	0	0.002	0.001	47.953	0.002	0.002	0.000	0.000	0.000	0.000
268	A	326	GLY	0	0.005	-0.017	49.104	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	327	ILE	0	0.008	0.023	47.001	0.001	0.001	0.000	0.000	0.000	0.000
270	A	328	SER	0	0.010	-0.041	47.137	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	329	GLY	0	-0.006	-0.011	46.113	0.002	0.002	0.000	0.000	0.000	0.000
272	A	330	GLU	-1	-0.872	-0.925	41.476	0.039	0.039	0.000	0.000	0.000	0.000
273	A	331	ASN	0	-0.043	-0.020	41.922	0.001	0.001	0.000	0.000	0.000	0.000
274	A	332	PHE	0	0.052	0.014	40.408	0.000	0.000	0.000	0.000	0.000	0.000
275	A	333	SER	0	-0.010	-0.009	41.359	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	334	ASN	0	-0.036	-0.002	37.966	0.000	0.000	0.000	0.000	0.000	0.000
277	A	335	VAL	0	-0.021	-0.012	40.041	0.002	0.002	0.000	0.000	0.000	0.000
278	A	336	SER	0	-0.031	-0.033	42.746	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	337	VAL	0	0.073	0.013	46.261	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	338	GLU	-1	-0.759	-0.841	49.299	0.036	0.036	0.000	0.000	0.000	0.000
281	A	339	LYS	1	0.847	0.916	47.237	-0.039	-0.039	0.000	0.000	0.000	0.000
282	A	340	VAL	0	0.014	0.025	47.050	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	341	ILE	0	-0.013	0.007	49.623	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	342	GLU	-1	-0.907	-0.956	52.155	0.026	0.026	0.000	0.000	0.000	0.000
285	A	343	ASP	-1	-0.918	-0.954	49.345	0.031	0.031	0.000	0.000	0.000	0.000
286	A	344	SER	0	-0.052	-0.037	51.849	0.000	0.000	0.000	0.000	0.000	0.000
287	A	345	ASP	-1	-0.863	-0.921	53.991	0.021	0.021	0.000	0.000	0.000	0.000
288	A	346	ILE	0	-0.041	-0.025	55.941	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	347	ILE	0	0.005	0.012	52.192	0.001	0.001	0.000	0.000	0.000	0.000
290	A	348	VAL	0	-0.017	-0.001	53.280	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	349	VAL	0	0.021	-0.002	52.446	0.001	0.001	0.000	0.000	0.000	0.000
292	A	350	THR	0	0.014	0.016	51.473	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	351	PRO	0	0.004	0.005	53.407	0.001	0.001	0.000	0.000	0.000	0.000
294	A	352	GLN	0	0.037	-0.004	53.185	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	353	ILE	0	0.006	0.028	48.939	0.001	0.001	0.000	0.000	0.000	0.000
296	A	354	LEU	0	0.021	0.034	52.257	0.001	0.001	0.000	0.000	0.000	0.000
297	A	355	VAL	0	-0.014	-0.007	55.309	0.000	0.000	0.000	0.000	0.000	0.000
298	A	356	ASN	0	0.044	0.020	49.976	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	357	SER	0	-0.004	-0.007	51.437	0.000	0.000	0.000	0.000	0.000	0.000
300	A	358	PHE	0	-0.032	-0.030	52.978	0.000	0.000	0.000	0.000	0.000	0.000
301	A	359	GLU	-1	-1.017	-1.002	55.234	0.029	0.029	0.000	0.000	0.000	0.000
302	A	360	ASP	-1	-0.856	-0.921	49.452	0.038	0.038	0.000	0.000	0.000	0.000
303	A	361	GLY	0	0.015	0.014	52.300	0.001	0.001	0.000	0.000	0.000	0.000
304	A	362	THR	0	-0.119	-0.070	50.140	0.000	0.000	0.000	0.000	0.000	0.000
305	A	363	LEU	0	0.005	0.001	52.452	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	364	THR	0	-0.003	-0.018	55.947	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	365	SER	0	-0.030	-0.020	59.647	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	366	LEU	0	0.006	0.006	60.620	0.000	0.000	0.000	0.000	0.000	0.000
309	A	367	SER	0	-0.054	-0.052	62.537	0.000	0.000	0.000	0.000	0.000	0.000
310	A	368	ILE	0	-0.005	0.019	57.405	0.000	0.000	0.000	0.000	0.000	0.000
311	A	369	PHE	0	-0.017	-0.007	57.186	0.000	0.000	0.000	0.000	0.000	0.000
312	A	370	THR	0	-0.009	-0.026	62.155	0.000	0.000	0.000	0.000	0.000	0.000
313	A	371	LEU	0	-0.041	-0.012	63.882	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	372	MET	0	-0.007	0.010	60.667	0.001	0.001	0.000	0.000	0.000	0.000
315	A	373	ILE	0	-0.011	-0.008	62.134	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	374	PHE	0	0.047	0.017	61.753	0.001	0.001	0.000	0.000	0.000	0.000
317	A	375	ASP	-1	-0.781	-0.903	60.538	0.014	0.014	0.000	0.000	0.000	0.000
318	A	376	GLU	-1	-0.938	-0.962	62.261	0.015	0.015	0.000	0.000	0.000	0.000
319	A	377	CYS	0	0.008	0.038	64.470	0.000	0.000	0.000	0.000	0.000	0.000
320	A	378	HIS	0	0.036	0.031	65.620	0.000	0.000	0.000	0.000	0.000	0.000
321	A	379	ASN	0	-0.083	-0.040	63.577	0.000	0.000	0.000	0.000	0.000	0.000
322	A	380	THR	0	-0.021	-0.024	65.430	0.001	0.001	0.000	0.000	0.000	0.000
323	A	381	THR	0	0.007	-0.005	66.364	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	382	GLY	0	0.026	0.019	66.140	0.000	0.000	0.000	0.000	0.000	0.000
325	A	383	ASN	0	0.036	0.007	61.905	0.000	0.000	0.000	0.000	0.000	0.000
326	A	384	HIS	0	-0.002	0.026	60.200	0.001	0.001	0.000	0.000	0.000	0.000
327	A	385	PRO	0	0.055	0.012	57.480	0.000	0.000	0.000	0.000	0.000	0.000
328	A	386	TYR	0	-0.049	-0.052	59.579	0.000	0.000	0.000	0.000	0.000	0.000
329	A	387	ASN	0	0.021	0.002	62.618	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	388	VAL	0	0.020	0.034	60.486	0.000	0.000	0.000	0.000	0.000	0.000
331	A	389	LEU	0	-0.027	-0.018	58.597	0.000	0.000	0.000	0.000	0.000	0.000
332	A	390	MET	0	-0.028	-0.013	62.642	0.000	0.000	0.000	0.000	0.000	0.000
333	A	391	THR	0	-0.017	-0.008	65.727	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	392	ARG	1	0.939	0.977	59.471	-0.026	-0.026	0.000	0.000	0.000	0.000
335	A	393	TYR	0	-0.040	-0.039	65.586	0.000	0.000	0.000	0.000	0.000	0.000
336	A	394	LEU	0	-0.030	-0.021	67.314	0.000	0.000	0.000	0.000	0.000	0.000
337	A	395	GLU	-1	-0.879	-0.935	66.425	0.021	0.021	0.000	0.000	0.000	0.000
338	A	396	GLN	0	0.017	0.016	64.668	0.000	0.000	0.000	0.000	0.000	0.000
339	A	397	LYS	1	0.823	0.906	69.256	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	398	PHE	0	-0.056	-0.036	72.496	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	399	ASN	0	-0.005	-0.019	71.163	0.000	0.000	0.000	0.000	0.000	0.000
342	A	400	SER	0	-0.067	-0.041	70.542	0.000	0.000	0.000	0.000	0.000	0.000
343	A	401	ALA	0	-0.009	0.005	72.597	0.000	0.000	0.000	0.000	0.000	0.000
344	A	402	SER	0	-0.003	0.007	69.818	0.000	0.000	0.000	0.000	0.000	0.000
345	A	403	GLN	0	0.013	-0.007	68.721	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	404	LEU	0	-0.018	0.013	67.583	0.001	0.001	0.000	0.000	0.000	0.000
347	A	405	PRO	0	-0.014	0.005	64.552	0.000	0.000	0.000	0.000	0.000	0.000
348	A	406	GLN	0	-0.021	-0.010	67.094	0.000	0.000	0.000	0.000	0.000	0.000
349	A	407	ILE	0	-0.017	-0.009	66.724	0.001	0.001	0.000	0.000	0.000	0.000
350	A	408	LEU	0	0.024	0.002	66.344	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	409	GLY	0	0.038	0.011	66.403	0.001	0.001	0.000	0.000	0.000	0.000
352	A	410	LEU	0	-0.006	-0.006	63.847	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	411	THR	0	0.027	-0.001	66.052	0.000	0.000	0.000	0.000	0.000	0.000
354	A	412	ALA	0	-0.010	-0.003	68.108	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	413	SER	0	-0.005	-0.026	69.726	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	414	VAL	0	0.061	0.028	70.840	0.001	0.001	0.000	0.000	0.000	0.000
357	A	415	GLY	0	0.012	0.019	73.120	0.000	0.000	0.000	0.000	0.000	0.000
358	A	416	VAL	0	-0.006	-0.017	73.768	0.000	0.000	0.000	0.000	0.000	0.000
359	A	417	GLY	0	0.045	0.031	74.389	0.000	0.000	0.000	0.000	0.000	0.000
360	A	418	ASN	0	-0.036	-0.030	75.334	0.000	0.000	0.000	0.000	0.000	0.000
361	A	419	ALA	0	-0.042	0.006	77.845	0.000	0.000	0.000	0.000	0.000	0.000
362	A	420	LYS	1	0.888	0.914	80.923	-0.009	-0.009	0.000	0.000	0.000	0.000
363	A	421	ASN	0	-0.042	-0.020	83.806	0.000	0.000	0.000	0.000	0.000	0.000
364	A	422	ILE	0	0.101	0.043	84.291	0.000	0.000	0.000	0.000	0.000	0.000
365	A	423	GLU	-1	-0.775	-0.875	84.525	0.009	0.009	0.000	0.000	0.000	0.000
366	A	424	GLU	-1	-0.751	-0.854	82.755	0.010	0.010	0.000	0.000	0.000	0.000
367	A	425	THR	0	0.013	-0.010	79.464	0.000	0.000	0.000	0.000	0.000	0.000
368	A	426	ILE	0	-0.011	-0.004	80.014	0.000	0.000	0.000	0.000	0.000	0.000
369	A	427	GLU	-1	-0.781	-0.865	80.983	0.011	0.011	0.000	0.000	0.000	0.000
370	A	428	HIS	0	-0.036	-0.020	73.249	0.001	0.001	0.000	0.000	0.000	0.000
371	A	429	ILE	0	-0.003	-0.007	76.357	0.000	0.000	0.000	0.000	0.000	0.000
372	A	430	CYS	0	-0.021	-0.015	76.636	0.000	0.000	0.000	0.000	0.000	0.000
373	A	431	SER	0	0.031	0.028	75.032	0.000	0.000	0.000	0.000	0.000	0.000
374	A	432	LEU	0	0.001	0.022	69.929	0.000	0.000	0.000	0.000	0.000	0.000
375	A	433	CYS	0	-0.063	-0.042	72.589	0.000	0.000	0.000	0.000	0.000	0.000
376	A	434	SER	0	-0.080	-0.038	74.474	0.000	0.000	0.000	0.000	0.000	0.000
377	A	435	TYR	0	-0.004	-0.034	70.038	0.000	0.000	0.000	0.000	0.000	0.000
378	A	436	LEU	0	-0.020	-0.018	67.492	0.001	0.001	0.000	0.000	0.000	0.000
379	A	437	ASP	-1	-0.721	-0.808	70.650	0.015	0.015	0.000	0.000	0.000	0.000
380	A	438	ILE	0	-0.053	-0.020	70.964	0.000	0.000	0.000	0.000	0.000	0.000
381	A	439	GLN	0	0.010	-0.002	74.598	0.000	0.000	0.000	0.000	0.000	0.000
382	A	440	ALA	0	0.023	0.010	76.520	0.000	0.000	0.000	0.000	0.000	0.000
383	A	441	ILE	0	0.014	0.009	75.785	0.000	0.000	0.000	0.000	0.000	0.000
384	A	442	SER	0	-0.042	-0.015	74.478	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	443	THR	0	0.011	0.003	75.125	0.000	0.000	0.000	0.000	0.000	0.000
386	A	444	VAL	0	-0.014	0.001	75.839	0.000	0.000	0.000	0.000	0.000	0.000
387	A	445	ARG	1	0.814	0.895	78.549	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	446	GLU	-1	-0.879	-0.935	82.411	0.006	0.006	0.000	0.000	0.000	0.000
389	A	447	ASN	0	-0.050	-0.042	79.502	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	448	ILE	0	0.002	0.006	79.974	0.000	0.000	0.000	0.000	0.000	0.000
391	A	449	GLN	0	0.053	0.026	80.477	0.000	0.000	0.000	0.000	0.000	0.000
392	A	450	GLU	-1	-0.825	-0.893	77.252	0.006	0.006	0.000	0.000	0.000	0.000
393	A	451	LEU	0	-0.009	-0.015	73.768	0.000	0.000	0.000	0.000	0.000	0.000
394	A	452	GLN	0	-0.001	-0.019	75.964	0.000	0.000	0.000	0.000	0.000	0.000
395	A	453	ARG	1	0.867	0.949	77.827	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	454	PHE	0	0.003	0.006	68.126	0.000	0.000	0.000	0.000	0.000	0.000
397	A	455	MET	0	-0.029	-0.003	70.602	0.000	0.000	0.000	0.000	0.000	0.000
398	A	456	ASN	0	0.034	0.030	73.471	0.001	0.001	0.000	0.000	0.000	0.000
399	A	457	LYS	1	0.805	0.871	74.299	-0.007	-0.007	0.000	0.000	0.000	0.000
400	A	458	PRO	0	-0.005	0.018	73.852	0.000	0.000	0.000	0.000	0.000	0.000
401	A	459	GLU	-1	-0.824	-0.903	76.816	0.003	0.003	0.000	0.000	0.000	0.000
402	A	460	ILE	0	0.019	-0.012	74.912	0.000	0.000	0.000	0.000	0.000	0.000
403	A	461	ASP	-1	-0.784	-0.866	78.150	0.002	0.002	0.000	0.000	0.000	0.000
404	A	462	VAL	0	-0.052	-0.016	77.812	0.000	0.000	0.000	0.000	0.000	0.000
405	A	463	ARG	1	0.869	0.928	78.126	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	464	LEU	0	-0.005	0.003	78.117	0.000	0.000	0.000	0.000	0.000	0.000
407	A	465	VAL	0	0.007	0.015	77.511	0.000	0.000	0.000	0.000	0.000	0.000
408	A	466	LYS	1	0.936	0.963	78.460	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	467	ARG	1	0.916	0.945	72.365	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	468	ARG	1	0.863	0.915	70.932	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	469	ILE	0	-0.025	-0.016	77.114	0.000	0.000	0.000	0.000	0.000	0.000
412	A	470	HIS	0	0.033	0.014	77.143	0.000	0.000	0.000	0.000	0.000	0.000
413	A	471	ASN	0	-0.022	-0.043	70.184	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	472	PRO	0	0.053	0.028	72.062	0.000	0.000	0.000	0.000	0.000	0.000
415	A	473	PHE	0	0.072	0.044	63.980	0.000	0.000	0.000	0.000	0.000	0.000
416	A	474	ALA	0	0.023	0.005	67.326	0.000	0.000	0.000	0.000	0.000	0.000
417	A	475	ALA	0	-0.014	0.011	67.311	0.001	0.001	0.000	0.000	0.000	0.000
418	A	476	ILE	0	0.038	0.015	65.570	0.001	0.001	0.000	0.000	0.000	0.000
419	A	477	ILE	0	0.008	0.005	61.819	0.000	0.000	0.000	0.000	0.000	0.000
420	A	478	SER	0	0.007	-0.014	62.778	0.001	0.001	0.000	0.000	0.000	0.000
421	A	479	ASN	0	-0.085	-0.034	63.850	0.001	0.001	0.000	0.000	0.000	0.000
422	A	480	LEU	0	0.060	0.035	60.329	0.001	0.001	0.000	0.000	0.000	0.000
423	A	481	MET	0	-0.055	-0.004	58.854	0.000	0.000	0.000	0.000	0.000	0.000
424	A	482	SER	0	-0.006	-0.012	59.107	0.001	0.001	0.000	0.000	0.000	0.000
425	A	483	GLU	-1	-0.846	-0.915	59.871	0.006	0.006	0.000	0.000	0.000	0.000
426	A	484	THR	0	-0.010	-0.013	54.283	0.001	0.001	0.000	0.000	0.000	0.000
427	A	485	GLU	-1	-0.755	-0.843	55.177	0.014	0.014	0.000	0.000	0.000	0.000
428	A	486	ALA	0	-0.029	0.001	56.218	0.001	0.001	0.000	0.000	0.000	0.000
429	A	487	LEU	0	0.011	0.013	52.715	0.001	0.001	0.000	0.000	0.000	0.000
430	A	488	MET	0	0.016	-0.005	49.692	0.001	0.001	0.000	0.000	0.000	0.000
431	A	489	ARG	1	0.739	0.843	51.469	-0.015	-0.015	0.000	0.000	0.000	0.000
432	A	490	THR	0	-0.052	-0.010	52.776	0.001	0.001	0.000	0.000	0.000	0.000
433	A	491	ILE	0	-0.071	-0.038	47.159	0.003	0.003	0.000	0.000	0.000	0.000
434	A	504	ASP	-1	-0.853	-0.909	63.040	0.011	0.011	0.000	0.000	0.000	0.000
435	A	505	PHE	0	0.000	0.005	60.746	0.000	0.000	0.000	0.000	0.000	0.000
436	A	506	GLY	0	0.046	0.019	62.385	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	507	THR	0	-0.088	-0.060	62.520	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	508	GLN	0	0.004	-0.019	59.888	0.000	0.000	0.000	0.000	0.000	0.000
439	A	509	ASN	0	-0.035	-0.040	58.817	0.001	0.001	0.000	0.000	0.000	0.000
440	A	510	TYR	0	0.002	-0.025	57.150	0.001	0.001	0.000	0.000	0.000	0.000
441	A	511	GLU	-1	-0.738	-0.822	53.063	0.011	0.011	0.000	0.000	0.000	0.000
442	A	512	HIS	0	0.009	0.004	53.980	0.001	0.001	0.000	0.000	0.000	0.000
443	A	513	TRP	0	-0.010	-0.002	53.578	0.001	0.001	0.000	0.000	0.000	0.000
444	A	514	ILE	0	0.012	0.026	50.978	0.002	0.002	0.000	0.000	0.000	0.000
445	A	515	VAL	0	0.027	0.014	48.901	0.001	0.001	0.000	0.000	0.000	0.000
446	A	516	VAL	0	-0.035	-0.021	48.593	0.002	0.002	0.000	0.000	0.000	0.000
447	A	517	THR	0	-0.042	-0.034	48.670	0.002	0.002	0.000	0.000	0.000	0.000
448	A	518	GLN	0	0.008	-0.002	46.098	0.001	0.001	0.000	0.000	0.000	0.000
449	A	519	ARG	1	0.836	0.882	43.568	-0.024	-0.024	0.000	0.000	0.000	0.000
450	A	520	LYS	1	0.904	0.960	43.867	-0.023	-0.023	0.000	0.000	0.000	0.000
451	A	521	CYS	0	-0.016	-0.006	43.894	0.002	0.002	0.000	0.000	0.000	0.000
452	A	522	ARG	1	0.758	0.854	39.501	-0.030	-0.030	0.000	0.000	0.000	0.000
453	A	523	LEU	0	-0.079	-0.019	39.203	0.003	0.003	0.000	0.000	0.000	0.000
454	A	524	LEU	0	-0.013	-0.018	39.188	0.003	0.003	0.000	0.000	0.000	0.000
455	A	525	GLN	0	0.031	0.030	32.901	0.008	0.008	0.000	0.000	0.000	0.000
456	A	526	LEU	0	-0.031	-0.009	36.473	0.004	0.004	0.000	0.000	0.000	0.000
457	A	527	GLU	-1	-0.925	-0.971	36.168	0.053	0.053	0.000	0.000	0.000	0.000
458	A	528	ASP	-1	-0.867	-0.911	35.219	0.058	0.058	0.000	0.000	0.000	0.000
459	A	529	LYS	1	0.823	0.865	30.782	-0.077	-0.077	0.000	0.000	0.000	0.000
460	A	530	GLU	-1	-0.884	-0.912	33.361	0.035	0.035	0.000	0.000	0.000	0.000
461	A	531	GLU	-1	-0.803	-0.901	35.440	0.026	0.026	0.000	0.000	0.000	0.000
462	A	532	GLU	-1	-0.749	-0.849	37.205	0.043	0.043	0.000	0.000	0.000	0.000
463	A	533	SER	0	0.005	-0.004	35.738	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	534	ARG	1	0.737	0.858	36.948	-0.036	-0.036	0.000	0.000	0.000	0.000
465	A	535	ILE	0	0.036	0.017	40.414	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	536	CYS	0	-0.025	-0.016	40.203	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	537	ARG	1	0.798	0.885	38.111	-0.017	-0.017	0.000	0.000	0.000	0.000
468	A	538	ALA	0	0.004	0.010	42.131	-0.003	-0.003	0.000	0.000	0.000	0.000
469	A	539	LEU	0	0.018	0.003	45.098	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	540	PHE	0	0.025	0.000	41.723	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	541	ILE	0	0.013	0.014	44.179	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	542	CYS	0	-0.040	-0.010	47.369	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	543	THR	0	-0.035	-0.033	48.262	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	544	GLU	-1	-0.708	-0.814	47.313	0.010	0.010	0.000	0.000	0.000	0.000
475	A	545	HIS	0	0.020	0.011	49.941	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	546	LEU	0	-0.029	-0.009	53.161	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	547	ARG	1	0.755	0.833	49.112	-0.012	-0.012	0.000	0.000	0.000	0.000
478	A	548	LYS	1	0.811	0.899	52.511	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	549	TYR	0	0.052	0.018	55.763	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	550	ASN	0	0.031	0.008	57.853	0.000	0.000	0.000	0.000	0.000	0.000
481	A	551	ASP	-1	-0.786	-0.902	56.185	0.005	0.005	0.000	0.000	0.000	0.000
482	A	552	ALA	0	0.002	0.007	59.308	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	553	LEU	0	-0.008	0.006	61.470	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	554	ILE	0	-0.035	-0.013	60.700	0.000	0.000	0.000	0.000	0.000	0.000
485	A	555	ILE	0	-0.002	-0.010	60.340	0.000	0.000	0.000	0.000	0.000	0.000
486	A	556	SER	0	-0.002	0.003	64.623	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	557	GLU	-1	-0.809	-0.861	67.331	0.003	0.003	0.000	0.000	0.000	0.000
488	A	558	ASP	-1	-0.769	-0.848	67.061	0.004	0.004	0.000	0.000	0.000	0.000
489	A	559	ALA	0	0.043	0.037	67.007	0.000	0.000	0.000	0.000	0.000	0.000
490	A	560	ARG	1	0.802	0.851	67.631	0.003	0.003	0.000	0.000	0.000	0.000
491	A	561	ILE	0	0.033	0.012	67.788	0.000	0.000	0.000	0.000	0.000	0.000
492	A	562	ILE	0	0.057	0.031	66.966	0.000	0.000	0.000	0.000	0.000	0.000
493	A	563	ASP	-1	-0.795	-0.884	64.476	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	564	ALA	0	-0.007	-0.002	62.981	0.000	0.000	0.000	0.000	0.000	0.000
495	A	565	LEU	0	0.019	0.007	62.410	0.000	0.000	0.000	0.000	0.000	0.000
496	A	566	SER	0	-0.037	-0.015	60.827	0.000	0.000	0.000	0.000	0.000	0.000
497	A	567	TYR	0	-0.042	-0.022	55.540	0.000	0.000	0.000	0.000	0.000	0.000
498	A	568	LEU	0	0.002	0.010	57.232	0.000	0.000	0.000	0.000	0.000	0.000
499	A	569	THR	0	0.018	0.001	57.082	0.000	0.000	0.000	0.000	0.000	0.000
500	A	570	GLU	-1	-0.951	-0.954	54.487	-0.006	-0.006	0.000	0.000	0.000	0.000
501	A	571	PHE	0	0.015	0.013	50.267	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	572	PHE	0	0.023	-0.009	52.361	0.000	0.000	0.000	0.000	0.000	0.000
503	A	573	THR	0	-0.047	-0.034	53.019	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	574	ASN	0	-0.018	-0.014	49.200	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	575	VAL	0	0.021	0.011	48.350	0.000	0.000	0.000	0.000	0.000	0.000
506	A	576	LYS	1	0.814	0.904	48.159	0.005	0.005	0.000	0.000	0.000	0.000
507	A	577	ASN	0	-0.077	-0.028	47.162	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	578	GLY	0	0.017	0.025	43.844	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	579	PRO	0	-0.021	-0.016	40.981	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	580	TYR	0	-0.010	0.015	42.868	0.000	0.000	0.000	0.000	0.000	0.000
511	A	581	THR	0	0.024	-0.014	43.251	0.000	0.000	0.000	0.000	0.000	0.000
512	A	582	GLU	-1	-0.907	-0.949	45.208	0.004	0.004	0.000	0.000	0.000	0.000
513	A	583	LEU	0	-0.008	-0.001	47.296	0.000	0.000	0.000	0.000	0.000	0.000
514	A	584	GLU	-1	-0.810	-0.897	45.465	0.004	0.004	0.000	0.000	0.000	0.000
515	A	585	GLN	0	-0.047	-0.005	47.326	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	586	HIS	0	0.031	0.016	51.369	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	587	LEU	0	-0.026	-0.018	51.071	0.000	0.000	0.000	0.000	0.000	0.000
518	A	588	THR	0	-0.012	-0.027	52.428	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	589	ALA	0	-0.033	-0.011	55.088	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	590	LYS	1	0.824	0.893	57.244	-0.005	-0.005	0.000	0.000	0.000	0.000
521	A	591	PHE	0	0.028	0.024	57.994	0.000	0.000	0.000	0.000	0.000	0.000
522	A	592	GLN	0	-0.005	-0.024	57.635	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	593	GLU	-1	-0.881	-0.916	60.958	0.003	0.003	0.000	0.000	0.000	0.000
524	A	594	LYS	1	0.820	0.888	63.185	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	595	GLU	-1	-0.841	-0.903	61.104	-0.004	-0.004	0.000	0.000	0.000	0.000
526	A	596	PRO	0	0.000	-0.004	64.319	0.000	0.000	0.000	0.000	0.000	0.000
527	A	597	GLU	-1	-0.861	-0.921	67.578	0.001	0.001	0.000	0.000	0.000	0.000
528	A	598	LEU	0	-0.010	0.001	63.915	0.000	0.000	0.000	0.000	0.000	0.000
529	A	599	ILE	0	0.011	0.011	64.470	0.000	0.000	0.000	0.000	0.000	0.000
530	A	600	ALA	0	-0.045	-0.023	68.401	0.000	0.000	0.000	0.000	0.000	0.000
531	A	601	LEU	0	-0.010	-0.015	70.110	0.000	0.000	0.000	0.000	0.000	0.000
532	A	602	SER	0	-0.037	-0.029	68.394	0.000	0.000	0.000	0.000	0.000	0.000
533	A	603	LYS	1	0.908	0.954	70.486	0.004	0.004	0.000	0.000	0.000	0.000
534	A	604	ASP	-1	-0.879	-0.898	73.332	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	605	GLU	-1	-0.909	-0.955	76.382	-0.004	-0.004	0.000	0.000	0.000	0.000
536	A	606	THR	0	-0.073	-0.051	78.272	0.000	0.000	0.000	0.000	0.000	0.000
537	A	607	ASN	0	-0.120	-0.081	73.873	0.001	0.001	0.000	0.000	0.000	0.000
538	A	608	GLU	-1	-0.891	-0.923	76.155	0.000	0.000	0.000	0.000	0.000	0.000
539	A	609	ASN	0	-0.087	-0.083	71.651	0.001	0.001	0.000	0.000	0.000	0.000
540	A	610	PRO	0	0.020	0.017	75.582	0.000	0.000	0.000	0.000	0.000	0.000
541	A	611	LYS	1	0.750	0.856	70.694	-0.003	-0.003	0.000	0.000	0.000	0.000
542	A	612	LEU	0	0.009	0.007	71.267	0.000	0.000	0.000	0.000	0.000	0.000
543	A	613	GLU	-1	-0.812	-0.927	74.445	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	614	GLU	-1	-0.920	-0.964	77.934	0.001	0.001	0.000	0.000	0.000	0.000
545	A	615	LEU	0	-0.058	-0.017	71.176	0.000	0.000	0.000	0.000	0.000	0.000
546	A	616	VAL	0	0.001	-0.008	74.992	0.000	0.000	0.000	0.000	0.000	0.000
547	A	617	CYS	0	-0.002	0.004	76.959	0.000	0.000	0.000	0.000	0.000	0.000
548	A	618	ILE	0	-0.037	-0.018	77.163	0.000	0.000	0.000	0.000	0.000	0.000
549	A	619	LEU	0	-0.043	-0.025	72.842	0.000	0.000	0.000	0.000	0.000	0.000
550	A	620	ASP	-1	-0.737	-0.828	77.467	-0.002	-0.002	0.000	0.000	0.000	0.000
551	A	621	ASP	-1	-0.839	-0.901	80.398	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	622	ALA	0	-0.024	-0.004	78.661	0.000	0.000	0.000	0.000	0.000	0.000
553	A	623	TYR	0	-0.078	-0.066	73.610	0.000	0.000	0.000	0.000	0.000	0.000
554	A	624	ARG	1	0.831	0.894	80.464	0.002	0.002	0.000	0.000	0.000	0.000
555	A	625	TYR	0	-0.107	-0.083	83.981	0.000	0.000	0.000	0.000	0.000	0.000
556	A	626	ASN	0	-0.021	-0.014	81.033	0.000	0.000	0.000	0.000	0.000	0.000
557	A	627	PRO	0	0.051	0.034	80.352	0.000	0.000	0.000	0.000	0.000	0.000
558	A	628	GLN	0	-0.108	-0.044	78.101	0.000	0.000	0.000	0.000	0.000	0.000
559	A	629	THR	0	-0.020	-0.009	75.608	0.000	0.000	0.000	0.000	0.000	0.000
560	A	630	ARG	1	0.859	0.903	70.315	0.003	0.003	0.000	0.000	0.000	0.000
561	A	631	THR	0	0.050	0.013	71.774	0.001	0.001	0.000	0.000	0.000	0.000
562	A	632	LEU	0	-0.042	-0.013	65.003	0.000	0.000	0.000	0.000	0.000	0.000
563	A	633	LEU	0	0.019	0.010	67.979	0.000	0.000	0.000	0.000	0.000	0.000
564	A	634	PHE	0	-0.022	-0.009	63.771	0.000	0.000	0.000	0.000	0.000	0.000
565	A	635	ALA	0	0.050	0.019	64.367	0.000	0.000	0.000	0.000	0.000	0.000
566	A	636	LYS	1	0.878	0.919	63.174	-0.005	-0.005	0.000	0.000	0.000	0.000
567	A	637	THR	0	0.001	-0.009	58.318	0.001	0.001	0.000	0.000	0.000	0.000
568	A	638	ARG	1	0.931	0.946	50.705	-0.004	-0.004	0.000	0.000	0.000	0.000
569	A	639	ALA	0	0.039	0.041	57.731	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	640	LEU	0	0.009	0.010	59.082	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	641	VAL	0	-0.042	-0.008	60.408	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	642	SER	0	-0.009	-0.008	58.858	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	643	ALA	0	0.003	0.003	61.257	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	644	LEU	0	0.012	-0.007	64.091	0.000	0.000	0.000	0.000	0.000	0.000
575	A	645	LYS	1	0.810	0.904	62.512	0.005	0.005	0.000	0.000	0.000	0.000
576	A	646	LYS	1	0.921	0.955	62.397	0.004	0.004	0.000	0.000	0.000	0.000
577	A	647	CYS	0	-0.077	-0.034	66.774	0.000	0.000	0.000	0.000	0.000	0.000
578	A	648	MET	0	-0.020	-0.004	69.496	0.000	0.000	0.000	0.000	0.000	0.000
579	A	649	GLU	-1	-0.893	-0.945	66.134	-0.006	-0.006	0.000	0.000	0.000	0.000
580	A	650	GLU	-1	-0.843	-0.885	68.370	-0.005	-0.005	0.000	0.000	0.000	0.000
581	A	651	ASN	0	0.022	0.017	72.179	0.000	0.000	0.000	0.000	0.000	0.000
582	A	652	PRO	0	0.013	-0.005	75.389	0.000	0.000	0.000	0.000	0.000	0.000
583	A	653	ILE	0	-0.020	0.001	78.629	0.000	0.000	0.000	0.000	0.000	0.000
584	A	654	LEU	0	-0.015	-0.009	74.903	0.000	0.000	0.000	0.000	0.000	0.000
585	A	655	ASN	0	0.012	0.011	75.473	0.000	0.000	0.000	0.000	0.000	0.000
586	A	656	TYR	0	-0.087	-0.055	76.098	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	657	ILE	0	-0.039	-0.024	71.813	0.000	0.000	0.000	0.000	0.000	0.000
588	A	658	LYS	1	0.987	0.997	68.525	0.007	0.007	0.000	0.000	0.000	0.000
589	A	659	PRO	0	0.000	0.021	66.764	0.000	0.000	0.000	0.000	0.000	0.000
590	A	660	GLY	0	0.041	0.028	64.125	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	661	VAL	0	-0.014	-0.020	59.120	0.001	0.001	0.000	0.000	0.000	0.000
592	A	662	LEU	0	-0.021	0.008	56.366	0.000	0.000	0.000	0.000	0.000	0.000
593	A	691	ASP	-1	-0.845	-0.897	66.550	-0.005	-0.005	0.000	0.000	0.000	0.000
594	A	692	ASN	0	-0.028	-0.041	65.272	0.000	0.000	0.000	0.000	0.000	0.000
595	A	693	ARG	1	0.880	0.941	68.880	0.004	0.004	0.000	0.000	0.000	0.000
596	A	694	LEU	0	0.039	0.044	69.448	0.000	0.000	0.000	0.000	0.000	0.000
597	A	695	LEU	0	-0.032	0.003	64.441	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	696	ILE	0	0.033	0.016	64.543	0.001	0.001	0.000	0.000	0.000	0.000
599	A	697	ALA	0	0.040	0.014	61.753	0.000	0.000	0.000	0.000	0.000	0.000
600	A	698	THR	0	0.023	-0.003	58.187	0.000	0.000	0.000	0.000	0.000	0.000
601	A	699	SER	0	-0.005	0.002	60.286	0.000	0.000	0.000	0.000	0.000	0.000
602	A	700	VAL	0	-0.068	-0.032	57.546	0.001	0.001	0.000	0.000	0.000	0.000
603	A	708	VAL	0	0.005	-0.011	62.337	0.000	0.000	0.000	0.000	0.000	0.000
604	A	709	GLN	0	-0.023	-0.006	64.906	0.000	0.000	0.000	0.000	0.000	0.000
605	A	710	CYS	0	-0.045	0.004	68.639	0.000	0.000	0.000	0.000	0.000	0.000
606	A	711	ASN	0	-0.012	-0.010	71.042	0.000	0.000	0.000	0.000	0.000	0.000
607	A	712	LEU	0	0.014	0.000	73.459	0.000	0.000	0.000	0.000	0.000	0.000
608	A	713	VAL	0	0.050	0.028	69.853	0.000	0.000	0.000	0.000	0.000	0.000
609	A	714	VAL	0	0.020	-0.001	71.098	0.000	0.000	0.000	0.000	0.000	0.000
610	A	715	LEU	0	-0.007	-0.003	67.932	0.000	0.000	0.000	0.000	0.000	0.000
611	A	716	TYR	0	-0.036	-0.047	68.678	0.000	0.000	0.000	0.000	0.000	0.000
612	A	717	GLU	-1	-0.760	-0.845	68.525	0.005	0.005	0.000	0.000	0.000	0.000
613	A	718	TYR	0	-0.014	-0.012	63.542	0.000	0.000	0.000	0.000	0.000	0.000
614	A	719	SER	0	-0.041	-0.034	67.726	0.000	0.000	0.000	0.000	0.000	0.000
615	A	720	GLY	0	0.063	0.027	66.826	0.001	0.001	0.000	0.000	0.000	0.000
616	A	721	ASN	0	-0.048	-0.034	67.470	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	722	VAL	0	0.097	0.048	68.062	0.000	0.000	0.000	0.000	0.000	0.000
618	A	723	THR	0	-0.036	-0.018	69.669	0.000	0.000	0.000	0.000	0.000	0.000
619	A	724	LYS	1	0.934	0.955	65.304	-0.011	-0.011	0.000	0.000	0.000	0.000
620	A	725	MET	0	-0.018	0.024	62.377	0.000	0.000	0.000	0.000	0.000	0.000
621	A	726	ILE	0	0.039	0.005	65.815	0.000	0.000	0.000	0.000	0.000	0.000
622	A	727	GLN	0	-0.068	-0.033	65.840	0.000	0.000	0.000	0.000	0.000	0.000
623	A	728	VAL	0	0.005	0.019	60.757	0.000	0.000	0.000	0.000	0.000	0.000
624	A	736	GLY	0	0.078	0.044	75.585	0.000	0.000	0.000	0.000	0.000	0.000
625	A	737	SER	0	-0.110	-0.088	76.407	0.001	0.001	0.000	0.000	0.000	0.000
626	A	738	LYS	1	0.826	0.899	76.891	-0.003	-0.003	0.000	0.000	0.000	0.000
627	A	739	CYS	0	-0.041	0.002	73.499	0.000	0.000	0.000	0.000	0.000	0.000
628	A	740	ILE	0	0.008	0.008	74.751	0.000	0.000	0.000	0.000	0.000	0.000
629	A	741	LEU	0	-0.005	-0.002	72.234	0.000	0.000	0.000	0.000	0.000	0.000
630	A	742	VAL	0	0.046	0.034	73.823	0.000	0.000	0.000	0.000	0.000	0.000
631	A	743	THR	0	-0.031	-0.016	73.182	0.000	0.000	0.000	0.000	0.000	0.000
632	A	744	SER	0	-0.052	-0.049	73.343	0.000	0.000	0.000	0.000	0.000	0.000
633	A	745	LYS	1	0.841	0.905	69.470	-0.007	-0.007	0.000	0.000	0.000	0.000
634	A	746	THR	0	0.038	-0.003	76.138	0.000	0.000	0.000	0.000	0.000	0.000
635	A	747	GLU	-1	-0.791	-0.868	71.437	0.008	0.008	0.000	0.000	0.000	0.000
636	A	748	VAL	0	0.054	0.019	72.091	0.000	0.000	0.000	0.000	0.000	0.000
637	A	749	VAL	0	0.013	0.012	74.875	0.000	0.000	0.000	0.000	0.000	0.000
638	A	750	GLU	-1	-0.791	-0.889	78.447	0.005	0.005	0.000	0.000	0.000	0.000
639	A	751	ASN	0	-0.051	-0.006	73.365	0.000	0.000	0.000	0.000	0.000	0.000
640	A	752	GLU	-1	-0.805	-0.888	75.253	0.006	0.006	0.000	0.000	0.000	0.000
641	A	753	LYS	1	0.902	0.948	76.644	-0.005	-0.005	0.000	0.000	0.000	0.000
642	A	754	CYS	0	-0.036	-0.013	78.183	0.000	0.000	0.000	0.000	0.000	0.000
643	A	755	ASN	0	-0.012	-0.020	73.846	0.001	0.001	0.000	0.000	0.000	0.000
644	A	756	ARG	1	0.836	0.896	77.086	-0.005	-0.005	0.000	0.000	0.000	0.000
645	A	757	TYR	0	-0.035	-0.015	79.652	0.000	0.000	0.000	0.000	0.000	0.000
646	A	758	LYS	1	0.959	0.972	76.331	-0.010	-0.010	0.000	0.000	0.000	0.000
647	A	759	GLU	-1	-0.809	-0.881	76.743	0.008	0.008	0.000	0.000	0.000	0.000
648	A	760	GLU	-1	-0.823	-0.889	78.470	0.007	0.007	0.000	0.000	0.000	0.000
649	A	761	MET	0	0.000	0.012	81.388	0.000	0.000	0.000	0.000	0.000	0.000
650	A	762	MET	0	-0.027	0.002	75.468	0.000	0.000	0.000	0.000	0.000	0.000
651	A	763	ASN	0	-0.063	-0.038	78.147	0.000	0.000	0.000	0.000	0.000	0.000
652	A	764	LYS	1	0.863	0.917	81.017	-0.007	-0.007	0.000	0.000	0.000	0.000
653	A	765	ALA	0	-0.016	-0.007	81.340	0.000	0.000	0.000	0.000	0.000	0.000
654	A	766	VAL	0	0.006	-0.001	77.809	0.000	0.000	0.000	0.000	0.000	0.000
655	A	767	GLU	-1	-0.883	-0.927	81.077	0.007	0.007	0.000	0.000	0.000	0.000
656	A	768	LYS	1	0.802	0.872	84.007	-0.008	-0.008	0.000	0.000	0.000	0.000
657	A	769	ILE	0	0.024	0.016	80.651	0.000	0.000	0.000	0.000	0.000	0.000
658	A	770	GLN	0	-0.079	-0.067	79.492	0.000	0.000	0.000	0.000	0.000	0.000
659	A	771	LYS	1	0.831	0.906	83.809	-0.007	-0.007	0.000	0.000	0.000	0.000
660	A	772	TRP	0	-0.023	-0.003	83.813	0.000	0.000	0.000	0.000	0.000	0.000
661	A	773	ASP	-1	-0.785	-0.856	86.832	0.009	0.009	0.000	0.000	0.000	0.000
662	A	774	GLU	-1	-0.779	-0.895	82.375	0.011	0.011	0.000	0.000	0.000	0.000
663	A	775	GLU	-1	-0.821	-0.892	84.257	0.011	0.011	0.000	0.000	0.000	0.000
664	A	776	THR	0	-0.075	-0.063	86.205	0.000	0.000	0.000	0.000	0.000	0.000
665	A	777	PHE	0	-0.030	-0.019	78.386	0.000	0.000	0.000	0.000	0.000	0.000
666	A	778	ALA	0	0.020	0.012	81.165	0.000	0.000	0.000	0.000	0.000	0.000
667	A	779	LYS	1	0.834	0.910	81.858	-0.010	-0.010	0.000	0.000	0.000	0.000
668	A	780	LYS	1	0.805	0.890	82.755	-0.011	-0.011	0.000	0.000	0.000	0.000
669	A	781	ILE	0	0.021	0.010	77.163	0.000	0.000	0.000	0.000	0.000	0.000
670	A	782	HIS	0	0.014	0.011	78.834	0.001	0.001	0.000	0.000	0.000	0.000
671	A	783	ASN	0	0.002	-0.016	80.222	0.001	0.001	0.000	0.000	0.000	0.000
672	A	784	LEU	0	-0.039	-0.009	78.503	0.000	0.000	0.000	0.000	0.000	0.000
673	A	785	GLN	0	-0.007	-0.020	74.651	0.000	0.000	0.000	0.000	0.000	0.000
674	A	786	MET	0	-0.050	-0.017	76.964	0.001	0.001	0.000	0.000	0.000	0.000
675	A	787	LYS	1	0.856	0.913	77.699	-0.014	-0.014	0.000	0.000	0.000	0.000
676	A	788	GLU	-1	-0.783	-0.860	74.281	0.015	0.015	0.000	0.000	0.000	0.000
677	A	789	ARG	1	0.864	0.947	74.558	-0.015	-0.015	0.000	0.000	0.000	0.000
678	A	790	VAL	0	-0.053	-0.012	75.961	0.000	0.000	0.000	0.000	0.000	0.000
679	A	791	LEU	0	-0.082	-0.045	74.283	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:1:MET)