FMO DATABASE

FMODB ID: J3ZM9

Calculation Name: 4O5P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O5P

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HYV3

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	751
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-19170810.377673
FMO2-HF: Nuclear repulsion	18880481.461607
FMO2-HF: Total energy	-290328.916066
FMO2-MP2: Total energy	-291179.279138

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-33.521	-28.333	13.058	-8.196	-10.05	0.046

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.036

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	5	GLY	0	0.032	0.036	3.807	-5.869	-1.553	-0.034	-2.498	-1.785	0.007
4	A	6	PHE	0	0.015	0.004	6.416	0.290	0.290	0.000	0.000	0.000	0.000
5	A	7	HIS	0	-0.066	-0.032	4.407	-1.142	-0.894	0.000	-0.024	-0.224	0.000
6	A	8	ILE	0	0.029	0.018	7.632	0.499	0.499	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.000	0.007	7.958	-0.577	-0.577	0.000	0.000	0.000	0.000
8	A	10	PRO	0	-0.008	0.008	6.742	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	11	THR	0	0.018	0.000	8.651	0.395	0.395	0.000	0.000	0.000	0.000
10	A	12	HIS	0	0.024	-0.016	11.450	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.034	-0.001	12.425	0.018	0.018	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.068	0.016	15.272	0.068	0.068	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.009	-0.004	19.025	0.027	0.027	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.006	0.018	16.803	0.050	0.050	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.845	0.908	9.850	0.545	0.545	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.021	0.007	14.964	0.102	0.102	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.018	0.035	17.954	0.036	0.036	0.000	0.000	0.000	0.000
18	A	20	TYR	0	-0.027	-0.017	18.062	0.062	0.062	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.806	-0.891	19.386	0.216	0.216	0.000	0.000	0.000	0.000
20	A	22	SER	0	0.048	0.011	20.674	0.049	0.049	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.896	0.946	16.944	-0.483	-0.483	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.923	0.956	14.774	-0.361	-0.361	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.011	0.007	16.861	0.092	0.092	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.038	-0.037	19.398	0.024	0.024	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.862	-0.926	14.332	0.806	0.806	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.032	0.002	14.682	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.009	0.004	16.114	0.013	0.013	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.047	-0.032	17.370	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.854	0.940	10.042	-1.868	-1.868	0.000	0.000	0.000	0.000
30	A	32	GLN	0	0.016	0.016	15.899	-0.109	-0.109	0.000	0.000	0.000	0.000
31	A	33	GLN	0	-0.019	-0.001	18.436	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.029	-0.023	16.935	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.742	-0.842	19.161	0.549	0.549	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.840	-0.950	21.256	0.398	0.398	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.865	0.946	19.483	-0.586	-0.586	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.029	-0.013	20.121	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	39	PHE	0	0.018	-0.006	23.187	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.036	-0.037	26.340	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.895	0.938	21.856	-0.447	-0.447	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.038	0.004	27.670	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	43	GLN	0	0.001	0.010	29.761	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	59	CYS	0	-0.018	-0.007	31.092	0.002	0.002	0.000	0.000	0.000	0.000
43	A	60	CYS	0	-0.036	-0.008	27.508	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	61	LYS	1	0.884	0.931	26.390	-0.303	-0.303	0.000	0.000	0.000	0.000
45	A	62	ALA	0	0.027	0.032	21.817	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	63	ILE	0	-0.048	-0.026	23.652	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	64	HIS	0	-0.005	0.014	18.386	0.069	0.069	0.000	0.000	0.000	0.000
48	A	65	ILE	0	0.008	-0.007	20.429	-0.047	-0.047	0.000	0.000	0.000	0.000
49	A	66	THR	0	-0.001	-0.001	18.614	0.071	0.071	0.000	0.000	0.000	0.000
50	A	67	LEU	0	-0.013	0.005	19.770	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	68	GLY	0	0.004	0.000	19.696	0.056	0.056	0.000	0.000	0.000	0.000
52	A	69	PHE	0	0.011	0.013	20.262	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	70	ASP	-1	-0.735	-0.829	21.326	0.199	0.199	0.000	0.000	0.000	0.000
54	A	71	GLY	0	0.024	0.012	23.447	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	72	THR	0	-0.020	-0.033	23.910	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	73	ASN	0	0.012	0.010	26.881	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	74	ASN	0	0.006	0.016	25.038	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	75	ASN	0	0.046	0.000	27.952	0.018	0.018	0.000	0.000	0.000	0.000
59	A	76	ASP	-1	-0.781	-0.878	27.513	0.157	0.157	0.000	0.000	0.000	0.000
60	A	77	LYS	1	0.934	0.971	29.356	-0.152	-0.152	0.000	0.000	0.000	0.000
61	A	78	ALA	0	0.075	0.041	33.031	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	79	ASP	-1	-0.778	-0.882	29.708	0.067	0.067	0.000	0.000	0.000	0.000
63	A	80	GLY	0	-0.012	-0.017	31.074	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	81	SER	0	-0.087	-0.030	31.650	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	82	SER	0	0.020	0.016	34.812	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	83	VAL	0	0.034	-0.005	35.308	0.004	0.004	0.000	0.000	0.000	0.000
67	A	84	SER	0	-0.057	-0.020	33.572	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	85	PRO	0	-0.037	0.012	30.331	0.000	0.000	0.000	0.000	0.000	0.000
69	A	86	SER	0	-0.022	-0.034	28.065	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	87	CYS	0	-0.035	-0.004	25.741	0.001	0.001	0.000	0.000	0.000	0.000
71	A	88	SER	0	0.024	-0.022	22.277	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	89	ASN	0	0.010	-0.032	17.098	0.007	0.007	0.000	0.000	0.000	0.000
73	A	90	VAL	0	-0.002	0.017	18.635	0.050	0.050	0.000	0.000	0.000	0.000
74	A	91	ALA	0	0.007	0.010	20.216	0.029	0.029	0.000	0.000	0.000	0.000
75	A	92	ARG	1	0.841	0.932	20.826	-0.088	-0.088	0.000	0.000	0.000	0.000
76	A	93	LEU	0	0.019	0.001	15.601	0.011	0.011	0.000	0.000	0.000	0.000
77	A	94	ILE	0	-0.001	0.029	19.629	0.034	0.034	0.000	0.000	0.000	0.000
78	A	95	HIS	1	0.728	0.818	22.361	-0.191	-0.191	0.000	0.000	0.000	0.000
79	A	96	ALA	0	0.041	0.034	20.671	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	97	SER	0	-0.006	-0.001	20.140	0.061	0.061	0.000	0.000	0.000	0.000
81	A	98	ILE	0	-0.047	-0.028	21.867	-0.056	-0.056	0.000	0.000	0.000	0.000
82	A	99	GLY	0	0.025	0.008	23.655	0.024	0.024	0.000	0.000	0.000	0.000
83	A	100	SER	0	-0.001	-0.002	26.316	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	101	GLY	0	0.034	0.014	29.629	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	102	ASP	-1	-0.797	-0.895	32.047	0.196	0.196	0.000	0.000	0.000	0.000
86	A	103	ASP	-1	-0.827	-0.879	33.049	0.231	0.231	0.000	0.000	0.000	0.000
87	A	104	ILE	0	0.009	-0.001	27.344	0.011	0.011	0.000	0.000	0.000	0.000
88	A	105	ASN	0	0.045	0.036	28.491	0.002	0.002	0.000	0.000	0.000	0.000
89	A	106	SER	0	-0.037	-0.016	29.723	0.011	0.011	0.000	0.000	0.000	0.000
90	A	107	ARG	1	0.793	0.878	28.501	-0.250	-0.250	0.000	0.000	0.000	0.000
91	A	108	GLY	0	-0.103	-0.033	26.755	0.018	0.018	0.000	0.000	0.000	0.000
92	A	109	ILE	0	0.031	0.028	22.555	0.030	0.030	0.000	0.000	0.000	0.000
93	A	110	PHE	0	0.012	0.007	24.277	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	111	LYS	1	0.802	0.895	23.693	-0.264	-0.264	0.000	0.000	0.000	0.000
95	A	112	TYR	0	-0.053	-0.032	24.219	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	113	TYR	0	-0.062	-0.069	24.192	0.024	0.024	0.000	0.000	0.000	0.000
97	A	114	CYS	0	0.023	0.023	25.124	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	115	PRO	0	-0.011	0.002	25.937	0.007	0.007	0.000	0.000	0.000	0.000
99	A	116	GLY	0	0.073	0.049	26.776	0.007	0.007	0.000	0.000	0.000	0.000
100	A	117	VAL	0	0.007	0.013	27.400	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	118	GLY	0	0.029	0.005	29.784	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	119	THR	0	-0.101	-0.040	30.883	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	120	VAL	0	0.005	0.014	33.447	0.007	0.007	0.000	0.000	0.000	0.000
104	A	121	PHE	0	0.004	-0.019	29.750	0.009	0.009	0.000	0.000	0.000	0.000
105	A	122	PRO	0	0.026	0.008	34.491	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	123	ASP	-1	-0.879	-0.928	33.619	0.162	0.162	0.000	0.000	0.000	0.000
107	A	124	ILE	0	-0.048	-0.027	32.075	0.004	0.004	0.000	0.000	0.000	0.000
108	A	125	LYS	1	0.782	0.879	35.738	-0.111	-0.111	0.000	0.000	0.000	0.000
109	A	126	GLU	-1	-0.765	-0.825	33.793	0.106	0.106	0.000	0.000	0.000	0.000
110	A	127	PHE	0	0.039	-0.013	37.533	0.003	0.003	0.000	0.000	0.000	0.000
111	A	128	THR	0	-0.012	-0.009	39.567	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	129	PRO	0	-0.005	0.011	36.479	0.004	0.004	0.000	0.000	0.000	0.000
113	A	130	SER	0	-0.015	0.006	34.843	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	131	ASN	0	-0.029	-0.036	36.868	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	132	MET	0	0.016	-0.004	37.915	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	133	GLY	0	0.020	0.025	33.916	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	134	LEU	0	-0.064	-0.013	33.866	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	135	ILE	0	-0.065	-0.053	30.293	0.006	0.006	0.000	0.000	0.000	0.000
119	A	136	GLY	0	0.078	0.054	33.051	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	137	ALA	0	0.008	-0.008	30.950	0.009	0.009	0.000	0.000	0.000	0.000
121	A	138	GLU	-1	-0.823	-0.922	30.977	0.099	0.099	0.000	0.000	0.000	0.000
122	A	139	GLY	0	0.047	0.029	32.149	0.011	0.011	0.000	0.000	0.000	0.000
123	A	140	GLY	0	0.010	-0.004	27.985	0.014	0.014	0.000	0.000	0.000	0.000
124	A	141	GLU	-1	-0.813	-0.872	27.954	0.153	0.153	0.000	0.000	0.000	0.000
125	A	142	ASN	0	0.034	-0.004	29.661	0.019	0.019	0.000	0.000	0.000	0.000
126	A	143	ARG	1	0.733	0.835	26.990	-0.135	-0.135	0.000	0.000	0.000	0.000
127	A	144	ILE	0	-0.024	0.007	24.270	0.028	0.028	0.000	0.000	0.000	0.000
128	A	145	ASN	0	0.031	-0.004	26.389	0.034	0.034	0.000	0.000	0.000	0.000
129	A	146	TRP	0	0.026	0.003	26.608	0.019	0.019	0.000	0.000	0.000	0.000
130	A	147	GLY	0	0.006	0.004	25.539	0.009	0.009	0.000	0.000	0.000	0.000
131	A	148	LEU	0	-0.037	-0.026	24.394	0.020	0.020	0.000	0.000	0.000	0.000
132	A	149	VAL	0	0.018	0.007	26.868	0.007	0.007	0.000	0.000	0.000	0.000
133	A	150	GLN	0	-0.034	-0.019	26.723	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	151	LEU	0	-0.013	0.008	22.858	0.011	0.011	0.000	0.000	0.000	0.000
135	A	152	VAL	0	-0.016	-0.008	26.772	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	153	ASP	-1	-0.817	-0.892	30.157	0.219	0.219	0.000	0.000	0.000	0.000
137	A	154	ALA	0	0.051	0.036	27.158	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	155	LEU	0	-0.005	-0.001	28.582	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	156	PHE	0	0.007	-0.006	30.043	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	157	TYR	0	-0.001	0.003	32.095	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	158	THR	0	-0.076	-0.046	29.568	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	159	LEU	0	-0.081	-0.042	32.141	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	160	LEU	0	-0.029	-0.022	34.844	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	161	LYS	1	0.820	0.924	34.776	-0.225	-0.225	0.000	0.000	0.000	0.000
145	A	162	SER	0	-0.002	0.008	37.309	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	163	ARG	1	0.865	0.906	31.969	-0.203	-0.203	0.000	0.000	0.000	0.000
147	A	164	LEU	0	-0.003	-0.001	33.531	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	165	LYS	1	0.840	0.909	36.874	-0.133	-0.133	0.000	0.000	0.000	0.000
149	A	166	LEU	0	0.070	0.030	37.765	0.002	0.002	0.000	0.000	0.000	0.000
150	A	167	ASN	0	-0.025	-0.015	38.968	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	168	ASP	-1	-0.801	-0.899	38.880	0.131	0.131	0.000	0.000	0.000	0.000
152	A	169	VAL	0	0.002	0.007	33.596	0.004	0.004	0.000	0.000	0.000	0.000
153	A	170	GLN	0	-0.015	-0.014	36.142	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	171	GLY	0	0.044	0.030	38.131	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	172	LEU	0	-0.031	-0.007	34.460	0.001	0.001	0.000	0.000	0.000	0.000
156	A	173	VAL	0	-0.016	-0.022	32.604	0.002	0.002	0.000	0.000	0.000	0.000
157	A	174	GLU	-1	-0.834	-0.902	34.935	0.103	0.103	0.000	0.000	0.000	0.000
158	A	175	GLU	-1	-0.992	-0.988	37.809	0.123	0.123	0.000	0.000	0.000	0.000
159	A	176	MET	0	-0.132	-0.062	29.960	0.001	0.001	0.000	0.000	0.000	0.000
160	A	177	SER	0	-0.025	0.001	33.727	0.001	0.001	0.000	0.000	0.000	0.000
161	A	178	THR	0	-0.066	-0.059	33.758	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	179	ASN	0	-0.104	-0.058	36.386	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	180	TRP	0	-0.002	0.007	36.831	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	181	THR	0	0.026	0.000	38.783	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	182	VAL	0	0.006	0.009	42.057	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	183	SER	0	-0.002	0.006	44.547	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	184	THR	0	0.032	-0.003	48.220	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	185	LEU	0	-0.017	-0.009	51.285	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	186	THR	0	-0.013	-0.019	48.316	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	187	GLY	0	0.007	0.013	46.914	0.000	0.000	0.000	0.000	0.000	0.000
171	A	188	GLY	0	0.018	0.017	42.602	0.002	0.002	0.000	0.000	0.000	0.000
172	A	189	LEU	0	-0.017	0.007	42.053	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	190	LEU	0	0.007	-0.002	36.070	0.004	0.004	0.000	0.000	0.000	0.000
174	A	191	GLU	-1	-0.778	-0.867	37.723	0.095	0.095	0.000	0.000	0.000	0.000
175	A	192	ASN	0	-0.012	-0.022	33.480	0.011	0.011	0.000	0.000	0.000	0.000
176	A	193	GLY	0	0.120	0.042	31.847	0.004	0.004	0.000	0.000	0.000	0.000
177	A	194	GLU	-1	-0.806	-0.881	29.061	0.171	0.171	0.000	0.000	0.000	0.000
178	A	195	LYS	1	0.837	0.901	30.913	-0.126	-0.126	0.000	0.000	0.000	0.000
179	A	196	LYS	1	0.826	0.910	34.298	-0.109	-0.109	0.000	0.000	0.000	0.000
180	A	197	ARG	1	0.882	0.937	27.714	-0.194	-0.194	0.000	0.000	0.000	0.000
181	A	198	ARG	1	0.805	0.887	27.811	-0.199	-0.199	0.000	0.000	0.000	0.000
182	A	199	ALA	0	-0.034	-0.019	32.379	0.001	0.001	0.000	0.000	0.000	0.000
183	A	200	ALA	0	0.059	0.029	34.640	0.000	0.000	0.000	0.000	0.000	0.000
184	A	201	LEU	0	-0.007	-0.010	29.283	0.004	0.004	0.000	0.000	0.000	0.000
185	A	202	GLU	-1	-0.863	-0.921	33.454	0.171	0.171	0.000	0.000	0.000	0.000
186	A	203	PRO	0	-0.011	0.002	35.040	0.003	0.003	0.000	0.000	0.000	0.000
187	A	204	LYS	1	0.857	0.908	34.248	-0.160	-0.160	0.000	0.000	0.000	0.000
188	A	205	LEU	0	0.020	0.007	29.239	0.007	0.007	0.000	0.000	0.000	0.000
189	A	206	LYS	1	0.878	0.934	33.036	-0.155	-0.155	0.000	0.000	0.000	0.000
190	A	207	GLU	-1	-0.844	-0.895	35.905	0.157	0.157	0.000	0.000	0.000	0.000
191	A	208	LEU	0	-0.037	-0.024	31.750	0.000	0.000	0.000	0.000	0.000	0.000
192	A	209	GLU	-1	-0.892	-0.944	31.626	0.228	0.228	0.000	0.000	0.000	0.000
193	A	210	GLU	-1	-0.838	-0.902	33.827	0.157	0.157	0.000	0.000	0.000	0.000
194	A	211	LYS	1	0.855	0.921	36.007	-0.161	-0.161	0.000	0.000	0.000	0.000
195	A	212	LEU	0	-0.005	-0.001	30.301	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	213	ARG	1	0.927	0.959	34.261	-0.169	-0.169	0.000	0.000	0.000	0.000
197	A	214	GLN	0	-0.014	-0.012	36.409	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	215	ARG	1	0.851	0.942	33.439	-0.224	-0.224	0.000	0.000	0.000	0.000
199	A	216	GLN	0	0.041	0.032	32.021	0.002	0.002	0.000	0.000	0.000	0.000
200	A	217	ASN	0	-0.038	-0.027	35.919	0.003	0.003	0.000	0.000	0.000	0.000
201	A	218	SER	0	-0.053	-0.044	39.343	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	219	GLY	0	0.039	0.033	37.684	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	220	GLN	0	-0.053	-0.032	37.922	0.004	0.004	0.000	0.000	0.000	0.000
204	A	221	LYS	1	0.892	0.961	34.901	-0.178	-0.178	0.000	0.000	0.000	0.000
205	A	222	PRO	0	0.008	-0.010	31.556	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	223	HIS	0	-0.039	-0.024	30.766	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	224	ILE	0	-0.016	-0.014	27.675	0.015	0.015	0.000	0.000	0.000	0.000
208	A	225	LEU	0	-0.015	0.002	24.479	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	226	ALA	0	0.032	0.019	21.064	0.001	0.001	0.000	0.000	0.000	0.000
210	A	227	MET	0	-0.043	-0.006	21.846	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	228	ARG	1	0.822	0.877	16.645	-0.636	-0.636	0.000	0.000	0.000	0.000
212	A	229	LEU	0	0.020	0.003	17.144	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	230	TYR	0	-0.009	-0.033	13.912	0.144	0.144	0.000	0.000	0.000	0.000
214	A	231	ILE	0	0.017	0.016	15.188	-0.111	-0.111	0.000	0.000	0.000	0.000
215	A	232	TYR	0	-0.010	-0.012	13.935	0.143	0.143	0.000	0.000	0.000	0.000
216	A	233	GLY	0	0.076	0.038	16.193	-0.064	-0.064	0.000	0.000	0.000	0.000
217	A	234	PHE	0	-0.028	-0.005	16.924	0.027	0.027	0.000	0.000	0.000	0.000
218	A	235	SER	0	-0.001	0.006	19.211	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	236	ARG	1	0.902	0.933	20.915	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	237	GLY	0	0.100	0.060	22.125	0.011	0.011	0.000	0.000	0.000	0.000
221	A	238	ALA	0	-0.081	-0.045	16.980	0.052	0.052	0.000	0.000	0.000	0.000
222	A	239	ALA	0	0.017	-0.002	18.494	0.039	0.039	0.000	0.000	0.000	0.000
223	A	240	GLU	-1	-0.847	-0.943	20.745	0.222	0.222	0.000	0.000	0.000	0.000
224	A	241	ALA	0	0.003	0.002	17.614	0.021	0.021	0.000	0.000	0.000	0.000
225	A	242	ARG	1	0.717	0.816	15.892	-0.218	-0.218	0.000	0.000	0.000	0.000
226	A	243	ALA	0	0.061	0.039	18.372	0.007	0.007	0.000	0.000	0.000	0.000
227	A	244	PHE	0	0.010	-0.003	19.652	0.006	0.006	0.000	0.000	0.000	0.000
228	A	245	ALA	0	-0.022	-0.016	16.719	0.007	0.007	0.000	0.000	0.000	0.000
229	A	246	ASN	0	-0.034	-0.038	18.679	0.014	0.014	0.000	0.000	0.000	0.000
230	A	247	TRP	0	0.054	0.013	20.541	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	248	LEU	0	0.007	0.017	19.782	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	249	GLN	0	-0.022	0.013	17.077	-0.046	-0.046	0.000	0.000	0.000	0.000
233	A	250	GLU	-1	-0.822	-0.906	20.952	0.201	0.201	0.000	0.000	0.000	0.000
234	A	251	LEU	0	-0.047	-0.015	24.299	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	252	THR	0	-0.042	-0.036	22.230	0.002	0.002	0.000	0.000	0.000	0.000
236	A	253	ARG	1	0.888	0.953	18.954	-0.306	-0.306	0.000	0.000	0.000	0.000
237	A	254	VAL	0	-0.025	-0.006	23.660	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	255	SER	0	-0.115	-0.059	23.462	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	256	ASP	-1	-0.821	-0.905	25.534	0.157	0.157	0.000	0.000	0.000	0.000
240	A	257	ALA	0	-0.027	-0.015	28.164	0.010	0.010	0.000	0.000	0.000	0.000
241	A	258	ASP	-1	-0.978	-0.987	28.904	0.188	0.188	0.000	0.000	0.000	0.000
242	A	259	GLY	0	-0.036	-0.015	27.575	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	260	ARG	1	0.818	0.916	20.034	-0.386	-0.386	0.000	0.000	0.000	0.000
244	A	261	VAL	0	0.031	-0.006	20.352	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	262	GLU	-1	-0.859	-0.918	20.497	0.368	0.368	0.000	0.000	0.000	0.000
246	A	263	TYR	0	0.017	0.009	17.030	-0.040	-0.040	0.000	0.000	0.000	0.000
247	A	264	ARG	1	0.753	0.836	21.559	-0.306	-0.306	0.000	0.000	0.000	0.000
248	A	265	PHE	0	0.044	0.013	24.344	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	266	ALA	0	0.021	0.004	26.105	0.004	0.004	0.000	0.000	0.000	0.000
250	A	267	GLY	0	0.078	0.045	28.640	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	268	LEU	0	-0.065	-0.025	25.157	0.009	0.009	0.000	0.000	0.000	0.000
252	A	269	PRO	0	0.009	0.013	21.076	0.004	0.004	0.000	0.000	0.000	0.000
253	A	270	ILE	0	-0.028	-0.008	20.074	0.004	0.004	0.000	0.000	0.000	0.000
254	A	271	SER	0	-0.034	-0.042	14.701	-0.032	-0.032	0.000	0.000	0.000	0.000
255	A	272	ILE	0	0.013	0.016	13.441	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	273	GLU	-1	-0.809	-0.886	12.131	1.184	1.184	0.000	0.000	0.000	0.000
257	A	274	PHE	0	-0.007	-0.017	7.966	0.272	0.272	0.000	0.000	0.000	0.000
258	A	275	LEU	0	0.031	0.023	10.752	-0.248	-0.248	0.000	0.000	0.000	0.000
259	A	276	GLY	0	0.013	-0.007	10.698	0.285	0.285	0.000	0.000	0.000	0.000
260	A	277	LEU	0	-0.030	-0.011	11.689	-0.194	-0.194	0.000	0.000	0.000	0.000
261	A	278	PHE	0	0.020	0.001	12.828	0.008	0.008	0.000	0.000	0.000	0.000
262	A	279	ASP	-1	-0.712	-0.839	14.739	-0.093	-0.093	0.000	0.000	0.000	0.000
263	A	280	THR	0	0.022	-0.009	15.775	0.025	0.025	0.000	0.000	0.000	0.000
264	A	281	VAL	0	-0.037	-0.004	18.263	-0.046	-0.046	0.000	0.000	0.000	0.000
265	A	282	ALA	0	0.069	0.021	21.993	0.020	0.020	0.000	0.000	0.000	0.000
266	A	283	ALA	0	-0.058	-0.002	23.916	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	284	VAL	0	0.084	0.036	27.180	0.011	0.011	0.000	0.000	0.000	0.000
268	A	285	GLY	0	-0.035	-0.019	30.619	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	286	LEU	0	0.017	0.009	31.993	0.000	0.000	0.000	0.000	0.000	0.000
270	A	287	ALA	0	0.024	-0.006	34.306	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	288	ASP	-1	-0.954	-0.963	34.029	-0.030	-0.030	0.000	0.000	0.000	0.000
272	A	289	SER	0	-0.001	-0.032	37.083	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	290	ALA	0	0.004	0.004	37.308	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	291	PRO	0	-0.091	-0.036	35.257	0.005	0.005	0.000	0.000	0.000	0.000
275	A	292	PHE	0	-0.007	-0.025	35.291	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	293	ALA	0	0.026	0.019	30.280	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	294	ALA	0	0.018	0.011	29.898	0.005	0.005	0.000	0.000	0.000	0.000
278	A	295	GLY	0	0.020	-0.008	28.473	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	296	HIS	1	0.796	0.901	22.997	-0.044	-0.044	0.000	0.000	0.000	0.000
280	A	297	MET	0	-0.002	0.023	27.617	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	298	ASP	-1	-0.784	-0.904	28.271	0.101	0.101	0.000	0.000	0.000	0.000
282	A	299	TRP	0	-0.056	-0.031	23.471	0.014	0.014	0.000	0.000	0.000	0.000
283	A	300	ALA	0	-0.040	-0.017	24.055	0.020	0.020	0.000	0.000	0.000	0.000
284	A	301	ASP	-1	-0.862	-0.937	24.110	0.062	0.062	0.000	0.000	0.000	0.000
285	A	302	ASP	-1	-0.942	-0.977	23.758	0.090	0.090	0.000	0.000	0.000	0.000
286	A	303	THR	0	-0.060	-0.040	22.053	0.029	0.029	0.000	0.000	0.000	0.000
287	A	304	MET	0	-0.027	0.007	19.198	0.047	0.047	0.000	0.000	0.000	0.000
288	A	305	ARG	1	0.756	0.875	17.312	-0.082	-0.082	0.000	0.000	0.000	0.000
289	A	306	LEU	0	0.009	0.003	11.391	0.047	0.047	0.000	0.000	0.000	0.000
290	A	307	PRO	0	0.078	0.038	14.259	-0.035	-0.035	0.000	0.000	0.000	0.000
291	A	308	ASP	-1	-0.764	-0.848	13.811	0.300	0.300	0.000	0.000	0.000	0.000
292	A	309	GLU	-1	-0.781	-0.866	12.117	0.678	0.678	0.000	0.000	0.000	0.000
293	A	310	ALA	0	0.001	0.002	15.055	-0.049	-0.049	0.000	0.000	0.000	0.000
294	A	311	LEU	0	-0.006	0.006	16.875	0.011	0.011	0.000	0.000	0.000	0.000
295	A	320	PRO	0	-0.013	-0.029	14.937	0.000	0.000	0.000	0.000	0.000	0.000
296	A	321	GLU	-1	-0.812	-0.886	11.284	0.754	0.754	0.000	0.000	0.000	0.000
297	A	322	ASP	-1	-0.814	-0.895	14.039	0.545	0.545	0.000	0.000	0.000	0.000
298	A	323	CYS	0	-0.030	-0.010	15.483	-0.069	-0.069	0.000	0.000	0.000	0.000
299	A	324	SER	0	-0.086	-0.062	12.121	-0.038	-0.038	0.000	0.000	0.000	0.000
300	A	325	PHE	0	-0.007	-0.011	14.086	0.029	0.029	0.000	0.000	0.000	0.000
301	A	326	LEU	0	-0.052	-0.031	10.258	0.035	0.035	0.000	0.000	0.000	0.000
302	A	327	LYS	1	0.834	0.925	9.117	-0.966	-0.966	0.000	0.000	0.000	0.000
303	A	328	ARG	1	0.795	0.883	1.900	-25.246	-29.026	12.315	-3.835	-4.701	0.044
304	A	329	CYS	0	-0.062	-0.020	7.047	-0.482	-0.482	0.000	0.000	0.000	0.000
305	A	330	VAL	0	0.021	0.018	5.279	0.832	0.832	0.000	0.000	0.000	0.000
306	A	331	HIS	0	-0.021	-0.008	7.600	-0.483	-0.483	0.000	0.000	0.000	0.000
307	A	332	LEU	0	-0.010	0.006	8.524	-0.278	-0.278	0.000	0.000	0.000	0.000
308	A	333	VAL	0	0.031	0.012	11.159	0.074	0.074	0.000	0.000	0.000	0.000
309	A	334	SER	0	-0.056	-0.052	13.921	-0.101	-0.101	0.000	0.000	0.000	0.000
310	A	335	CYS	0	-0.068	-0.048	15.393	-0.039	-0.039	0.000	0.000	0.000	0.000
311	A	336	HIS	0	0.026	0.014	17.826	0.027	0.027	0.000	0.000	0.000	0.000
312	A	337	GLU	-1	-0.709	-0.804	20.793	-0.059	-0.059	0.000	0.000	0.000	0.000
313	A	338	GLN	0	-0.030	-0.035	22.719	-0.019	-0.019	0.000	0.000	0.000	0.000
314	A	339	ARG	1	0.800	0.907	25.157	0.051	0.051	0.000	0.000	0.000	0.000
315	A	340	ALA	0	0.053	0.028	26.909	0.003	0.003	0.000	0.000	0.000	0.000
316	A	341	SER	0	0.035	0.017	28.873	0.006	0.006	0.000	0.000	0.000	0.000
317	A	342	PHE	0	-0.084	-0.060	24.004	0.023	0.023	0.000	0.000	0.000	0.000
318	A	343	PRO	0	0.032	0.032	23.429	-0.019	-0.019	0.000	0.000	0.000	0.000
319	A	344	LEU	0	-0.023	-0.009	15.843	0.024	0.024	0.000	0.000	0.000	0.000
320	A	345	ASP	-1	-0.822	-0.921	18.529	0.046	0.046	0.000	0.000	0.000	0.000
321	A	346	SER	0	-0.011	-0.025	13.659	0.054	0.054	0.000	0.000	0.000	0.000
322	A	347	ILE	0	-0.047	-0.024	8.816	0.049	0.049	0.000	0.000	0.000	0.000
323	A	348	ARG	1	0.732	0.851	12.990	0.396	0.396	0.000	0.000	0.000	0.000
324	A	349	ARG	1	0.795	0.867	14.040	-0.046	-0.046	0.000	0.000	0.000	0.000
325	A	350	ARG	1	0.861	0.942	15.561	0.073	0.073	0.000	0.000	0.000	0.000
326	A	351	ASP	-1	-0.775	-0.866	14.663	0.001	0.001	0.000	0.000	0.000	0.000
327	A	352	MET	0	-0.025	-0.021	17.357	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	353	ASP	-1	-0.851	-0.917	18.408	0.133	0.133	0.000	0.000	0.000	0.000
329	A	354	ALA	0	-0.041	-0.018	20.862	0.005	0.005	0.000	0.000	0.000	0.000
330	A	355	ASN	0	-0.126	-0.074	23.169	-0.022	-0.022	0.000	0.000	0.000	0.000
331	A	356	GLY	0	0.100	0.074	24.215	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	357	ARG	1	0.928	0.946	25.363	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	358	ARG	1	0.879	0.937	21.656	-0.029	-0.029	0.000	0.000	0.000	0.000
334	A	359	THR	0	-0.029	-0.018	20.983	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	360	GLY	0	0.026	0.022	18.820	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	361	PRO	0	0.012	0.009	16.097	0.025	0.025	0.000	0.000	0.000	0.000
337	A	362	SER	0	0.034	0.003	17.017	0.020	0.020	0.000	0.000	0.000	0.000
338	A	363	CYS	0	-0.090	-0.047	11.995	-0.093	-0.093	0.000	0.000	0.000	0.000
339	A	364	TYR	0	0.028	-0.013	8.711	-0.038	-0.038	0.000	0.000	0.000	0.000
340	A	365	ARG	1	0.840	0.907	8.793	-0.854	-0.854	0.000	0.000	0.000	0.000
341	A	366	LYS	1	0.905	0.976	6.388	-0.640	-0.640	0.000	0.000	0.000	0.000
342	A	367	TRP	0	0.021	-0.011	3.197	-0.267	0.184	0.015	-0.120	-0.345	0.000
343	A	368	THR	0	-0.006	-0.002	4.279	0.914	1.137	-0.001	-0.012	-0.210	0.000
344	A	369	VAL	0	-0.008	-0.005	2.507	-2.537	-0.772	0.593	-0.817	-1.541	0.007
345	A	370	GLU	-1	-0.717	-0.794	5.315	-0.278	-0.180	-0.001	-0.004	-0.093	0.000
346	A	371	TYR	0	-0.029	-0.029	2.761	-6.042	-4.264	0.172	-0.884	-1.065	-0.012
347	A	372	ALA	0	0.009	0.009	8.188	0.349	0.349	0.000	0.000	0.000	0.000
348	A	373	TYR	0	0.012	-0.044	9.488	-0.149	-0.149	0.000	0.000	0.000	0.000
349	A	374	PRO	0	-0.012	0.021	13.779	0.050	0.050	0.000	0.000	0.000	0.000
350	A	375	GLY	0	0.056	0.008	17.425	0.039	0.039	0.000	0.000	0.000	0.000
351	A	376	VAL	0	-0.051	-0.003	19.963	-0.012	-0.012	0.000	0.000	0.000	0.000
352	A	377	HIS	0	0.029	0.018	20.494	0.024	0.024	0.000	0.000	0.000	0.000
353	A	378	SER	0	0.040	-0.002	20.076	0.017	0.017	0.000	0.000	0.000	0.000
354	A	379	ASP	-1	-0.799	-0.859	20.279	-0.116	-0.116	0.000	0.000	0.000	0.000
355	A	380	VAL	0	-0.037	-0.013	14.609	-0.016	-0.016	0.000	0.000	0.000	0.000
356	A	381	GLY	0	0.009	-0.009	16.816	0.049	0.049	0.000	0.000	0.000	0.000
357	A	382	GLY	0	0.012	0.014	18.840	0.040	0.040	0.000	0.000	0.000	0.000
358	A	383	GLY	0	0.008	-0.013	21.420	0.006	0.006	0.000	0.000	0.000	0.000
359	A	384	TYR	0	-0.020	0.003	24.106	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	385	GLY	0	0.056	0.019	26.792	0.007	0.007	0.000	0.000	0.000	0.000
361	A	386	VAL	0	-0.041	-0.029	29.222	-0.012	-0.012	0.000	0.000	0.000	0.000
362	A	387	GLY	0	0.011	0.012	30.407	0.005	0.005	0.000	0.000	0.000	0.000
363	A	388	ASN	0	-0.029	-0.006	29.833	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	389	GLN	0	-0.016	-0.021	29.715	-0.021	-0.021	0.000	0.000	0.000	0.000
365	A	390	GLY	0	0.044	0.017	32.111	-0.011	-0.011	0.000	0.000	0.000	0.000
366	A	391	LYS	1	0.733	0.877	27.112	0.126	0.126	0.000	0.000	0.000	0.000
367	A	392	ALA	0	-0.045	-0.027	26.268	0.014	0.014	0.000	0.000	0.000	0.000
368	A	393	VAL	0	0.017	0.004	28.293	0.016	0.016	0.000	0.000	0.000	0.000
369	A	394	GLY	0	-0.015	0.001	31.563	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	395	GLY	0	0.084	0.034	29.438	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	396	SER	0	0.010	0.004	25.757	-0.008	-0.008	0.000	0.000	0.000	0.000
372	A	397	GLU	-1	-0.908	-0.954	24.020	-0.026	-0.026	0.000	0.000	0.000	0.000
373	A	398	PHE	0	-0.001	-0.011	23.904	-0.030	-0.030	0.000	0.000	0.000	0.000
374	A	399	LEU	0	0.019	0.014	23.205	-0.025	-0.025	0.000	0.000	0.000	0.000
375	A	400	LEU	0	0.064	0.024	18.527	0.001	0.001	0.000	0.000	0.000	0.000
376	A	401	SER	0	0.026	0.020	18.264	-0.027	-0.027	0.000	0.000	0.000	0.000
377	A	402	GLN	0	-0.059	-0.041	17.820	0.057	0.057	0.000	0.000	0.000	0.000
378	A	403	ILE	0	-0.035	-0.011	13.398	0.027	0.027	0.000	0.000	0.000	0.000
379	A	404	ALA	0	0.052	0.020	12.617	0.024	0.024	0.000	0.000	0.000	0.000
380	A	405	LEU	0	-0.035	0.016	13.027	0.124	0.124	0.000	0.000	0.000	0.000
381	A	406	GLN	0	0.043	0.006	14.556	0.084	0.084	0.000	0.000	0.000	0.000
382	A	407	HIS	0	-0.088	-0.020	5.812	0.023	0.023	0.000	0.000	0.000	0.000
383	A	408	MET	0	0.015	0.011	10.082	0.398	0.398	0.000	0.000	0.000	0.000
384	A	409	TYR	0	-0.017	-0.030	11.556	0.226	0.226	0.000	0.000	0.000	0.000
385	A	410	ALA	0	-0.016	-0.009	10.224	0.128	0.128	0.000	0.000	0.000	0.000
386	A	411	GLU	-1	-0.786	-0.880	4.968	4.706	4.795	-0.001	-0.002	-0.086	0.000
387	A	412	ALA	0	0.042	0.030	8.694	0.300	0.300	0.000	0.000	0.000	0.000
388	A	413	PHE	0	-0.046	-0.035	11.555	-0.007	-0.007	0.000	0.000	0.000	0.000
389	A	414	GLU	-1	-0.881	-0.950	8.018	2.045	2.045	0.000	0.000	0.000	0.000
390	A	415	ALA	0	-0.033	-0.003	8.417	0.130	0.130	0.000	0.000	0.000	0.000
391	A	416	GLY	0	0.011	0.006	9.838	-0.168	-0.168	0.000	0.000	0.000	0.000
392	A	417	ALA	0	0.015	0.020	13.442	-0.158	-0.158	0.000	0.000	0.000	0.000
393	A	418	PRO	0	-0.017	-0.006	15.367	-0.051	-0.051	0.000	0.000	0.000	0.000
394	A	419	LEU	0	-0.024	-0.005	15.343	-0.062	-0.062	0.000	0.000	0.000	0.000
395	A	420	GLN	0	-0.041	-0.034	19.363	-0.028	-0.028	0.000	0.000	0.000	0.000
396	A	421	VAL	0	-0.003	0.014	19.608	0.031	0.031	0.000	0.000	0.000	0.000
397	A	422	PRO	0	0.049	0.040	21.218	-0.017	-0.017	0.000	0.000	0.000	0.000
398	A	433	GLU	-1	-0.931	-0.977	30.381	0.172	0.172	0.000	0.000	0.000	0.000
399	A	434	TRP	0	0.033	0.002	24.896	0.010	0.010	0.000	0.000	0.000	0.000
400	A	435	ARG	1	0.862	0.918	20.471	-0.452	-0.452	0.000	0.000	0.000	0.000
401	A	436	VAL	0	-0.034	-0.007	24.266	0.025	0.025	0.000	0.000	0.000	0.000
402	A	437	MET	0	-0.030	0.004	20.544	-0.016	-0.016	0.000	0.000	0.000	0.000
403	A	438	VAL	0	0.026	0.019	26.382	-0.018	-0.018	0.000	0.000	0.000	0.000
404	A	439	PRO	0	0.066	0.010	28.444	0.003	0.003	0.000	0.000	0.000	0.000
405	A	440	LYS	1	0.901	0.944	28.820	-0.115	-0.115	0.000	0.000	0.000	0.000
406	A	441	ILE	0	0.007	-0.004	24.222	-0.008	-0.008	0.000	0.000	0.000	0.000
407	A	442	GLU	-1	-0.884	-0.952	24.227	0.133	0.133	0.000	0.000	0.000	0.000
408	A	443	ALA	0	-0.024	-0.007	24.322	-0.012	-0.012	0.000	0.000	0.000	0.000
409	A	444	GLU	-1	-0.816	-0.880	24.117	0.134	0.134	0.000	0.000	0.000	0.000
410	A	445	PHE	0	0.005	-0.001	17.630	0.009	0.009	0.000	0.000	0.000	0.000
411	A	446	SER	0	0.003	0.015	20.539	-0.013	-0.013	0.000	0.000	0.000	0.000
412	A	447	VAL	0	-0.002	0.003	18.054	-0.009	-0.009	0.000	0.000	0.000	0.000
413	A	448	SER	0	0.023	0.023	21.488	-0.008	-0.008	0.000	0.000	0.000	0.000
414	A	449	GLU	-1	-0.876	-0.956	22.371	-0.182	-0.182	0.000	0.000	0.000	0.000
415	A	450	GLU	-1	-0.794	-0.855	23.085	-0.224	-0.224	0.000	0.000	0.000	0.000
416	A	451	LEU	0	0.016	0.019	20.098	-0.035	-0.035	0.000	0.000	0.000	0.000
417	A	452	ALA	0	0.008	-0.002	18.696	-0.043	-0.043	0.000	0.000	0.000	0.000
418	A	453	THR	0	-0.058	-0.043	18.879	-0.068	-0.068	0.000	0.000	0.000	0.000
419	A	454	ARG	1	0.741	0.829	20.895	0.141	0.141	0.000	0.000	0.000	0.000
420	A	455	PHE	0	-0.004	0.008	12.328	-0.019	-0.019	0.000	0.000	0.000	0.000
421	A	456	ASN	0	0.036	0.018	15.361	-0.179	-0.179	0.000	0.000	0.000	0.000
422	A	457	ALA	0	-0.008	0.016	17.295	-0.057	-0.057	0.000	0.000	0.000	0.000
423	A	458	TRP	0	-0.034	-0.041	13.242	-0.050	-0.050	0.000	0.000	0.000	0.000
424	A	459	GLN	0	-0.069	-0.050	10.852	0.093	0.093	0.000	0.000	0.000	0.000
425	A	460	ALA	0	0.010	0.008	14.664	-0.109	-0.109	0.000	0.000	0.000	0.000
426	A	461	GLN	0	-0.044	-0.012	16.802	0.036	0.036	0.000	0.000	0.000	0.000
427	A	462	ALA	0	-0.028	0.003	14.753	0.039	0.039	0.000	0.000	0.000	0.000
428	A	463	LYS	1	0.930	0.959	15.635	0.533	0.533	0.000	0.000	0.000	0.000
429	A	464	ALA	0	0.014	0.004	12.071	-0.007	-0.007	0.000	0.000	0.000	0.000
430	A	465	GLY	0	0.020	0.005	12.943	0.151	0.151	0.000	0.000	0.000	0.000
431	A	466	PRO	0	0.015	0.014	13.189	-0.125	-0.125	0.000	0.000	0.000	0.000
432	A	467	LEU	0	0.048	0.016	13.769	0.023	0.023	0.000	0.000	0.000	0.000
433	A	468	GLU	-1	-0.772	-0.867	15.100	-0.391	-0.391	0.000	0.000	0.000	0.000
434	A	469	GLU	-1	-0.890	-0.955	17.955	-0.421	-0.421	0.000	0.000	0.000	0.000
435	A	470	VAL	0	-0.056	-0.013	13.658	0.012	0.012	0.000	0.000	0.000	0.000
436	A	471	ILE	0	0.024	0.009	17.014	0.037	0.037	0.000	0.000	0.000	0.000
437	A	472	ARG	1	0.858	0.938	19.389	0.375	0.375	0.000	0.000	0.000	0.000
438	A	473	ARG	1	0.860	0.924	19.361	0.600	0.600	0.000	0.000	0.000	0.000
439	A	474	GLU	-1	-0.758	-0.885	17.474	-0.511	-0.511	0.000	0.000	0.000	0.000
440	A	475	THR	0	0.012	0.001	20.773	0.043	0.043	0.000	0.000	0.000	0.000
441	A	476	ALA	0	0.025	0.021	23.787	0.028	0.028	0.000	0.000	0.000	0.000
442	A	477	LEU	0	-0.066	-0.024	21.370	0.020	0.020	0.000	0.000	0.000	0.000
443	A	478	ILE	0	0.015	0.006	24.082	0.022	0.022	0.000	0.000	0.000	0.000
444	A	479	THR	0	-0.004	-0.014	25.785	0.031	0.031	0.000	0.000	0.000	0.000
445	A	480	ALA	0	-0.013	-0.006	27.912	0.018	0.018	0.000	0.000	0.000	0.000
446	A	481	TRP	0	-0.049	-0.044	27.729	0.013	0.013	0.000	0.000	0.000	0.000
447	A	482	ARG	1	0.862	0.944	26.985	0.184	0.184	0.000	0.000	0.000	0.000
448	A	483	ILE	0	-0.014	0.010	31.825	0.015	0.015	0.000	0.000	0.000	0.000
449	A	484	ASP	-1	-0.787	-0.863	33.463	-0.140	-0.140	0.000	0.000	0.000	0.000
450	A	485	ARG	1	0.726	0.808	32.049	0.170	0.170	0.000	0.000	0.000	0.000
451	A	486	TYR	0	-0.065	-0.063	30.799	0.012	0.012	0.000	0.000	0.000	0.000
452	A	487	ALA	0	-0.009	-0.009	36.031	0.009	0.009	0.000	0.000	0.000	0.000
453	A	488	GLY	0	-0.021	0.006	37.572	0.006	0.006	0.000	0.000	0.000	0.000
454	A	489	GLY	0	-0.041	-0.017	39.466	0.005	0.005	0.000	0.000	0.000	0.000
455	A	490	LEU	0	0.019	0.004	35.339	0.000	0.000	0.000	0.000	0.000	0.000
456	A	491	ARG	1	0.859	0.938	38.705	0.058	0.058	0.000	0.000	0.000	0.000
457	A	492	ASN	0	-0.008	-0.013	41.604	0.006	0.006	0.000	0.000	0.000	0.000
458	A	493	LYS	1	0.775	0.908	36.260	0.126	0.126	0.000	0.000	0.000	0.000
459	A	494	ALA	0	0.018	0.000	35.811	0.005	0.005	0.000	0.000	0.000	0.000
460	A	495	PHE	0	0.060	0.013	32.559	0.005	0.005	0.000	0.000	0.000	0.000
461	A	496	PHE	0	0.034	0.007	34.660	0.009	0.009	0.000	0.000	0.000	0.000
462	A	497	ALA	0	-0.016	-0.001	36.870	0.008	0.008	0.000	0.000	0.000	0.000
463	A	498	ASN	0	-0.035	-0.019	34.946	0.011	0.011	0.000	0.000	0.000	0.000
464	A	499	VAL	0	-0.037	-0.007	34.694	0.003	0.003	0.000	0.000	0.000	0.000
465	A	500	PRO	0	0.002	0.003	35.467	0.002	0.002	0.000	0.000	0.000	0.000
466	A	501	PRO	0	-0.029	-0.013	38.542	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	502	ASP	-1	-0.784	-0.884	40.394	-0.034	-0.034	0.000	0.000	0.000	0.000
468	A	503	MET	0	-0.043	-0.007	42.107	0.002	0.002	0.000	0.000	0.000	0.000
469	A	504	PRO	0	0.007	0.005	43.922	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	505	GLU	-1	-0.884	-0.953	47.329	-0.015	-0.015	0.000	0.000	0.000	0.000
471	A	506	ALA	0	-0.033	-0.015	48.903	0.003	0.003	0.000	0.000	0.000	0.000
472	A	507	GLN	0	0.045	-0.004	46.887	0.000	0.000	0.000	0.000	0.000	0.000
473	A	508	GLN	0	0.056	0.045	43.450	0.003	0.003	0.000	0.000	0.000	0.000
474	A	509	LYS	1	0.878	0.927	46.237	0.010	0.010	0.000	0.000	0.000	0.000
475	A	510	ALA	0	0.025	0.027	48.914	0.003	0.003	0.000	0.000	0.000	0.000
476	A	511	TRP	0	0.033	-0.003	44.211	0.003	0.003	0.000	0.000	0.000	0.000
477	A	512	GLU	-1	-0.827	-0.891	43.788	0.023	0.023	0.000	0.000	0.000	0.000
478	A	513	ALA	0	-0.046	-0.025	45.855	0.004	0.004	0.000	0.000	0.000	0.000
479	A	514	LEU	0	-0.012	-0.009	47.691	0.003	0.003	0.000	0.000	0.000	0.000
480	A	515	HIS	0	-0.002	0.006	40.105	0.000	0.000	0.000	0.000	0.000	0.000
481	A	516	LYS	1	0.842	0.902	45.316	-0.016	-0.016	0.000	0.000	0.000	0.000
482	A	517	ARG	1	0.806	0.893	46.849	-0.030	-0.030	0.000	0.000	0.000	0.000
483	A	518	ARG	1	0.932	0.960	45.772	-0.041	-0.041	0.000	0.000	0.000	0.000
484	A	519	SER	0	-0.001	0.000	42.507	0.004	0.004	0.000	0.000	0.000	0.000
485	A	520	ARG	1	0.960	0.969	44.944	-0.029	-0.029	0.000	0.000	0.000	0.000
486	A	521	GLU	-1	-0.825	-0.889	47.634	0.042	0.042	0.000	0.000	0.000	0.000
487	A	522	TYR	0	-0.013	-0.005	40.403	0.004	0.004	0.000	0.000	0.000	0.000
488	A	523	ALA	0	0.025	0.005	44.100	0.004	0.004	0.000	0.000	0.000	0.000
489	A	524	ALA	0	0.008	0.000	45.251	0.002	0.002	0.000	0.000	0.000	0.000
490	A	525	ALA	0	-0.019	-0.006	47.820	0.001	0.001	0.000	0.000	0.000	0.000
491	A	526	GLN	0	-0.076	-0.033	42.878	0.006	0.006	0.000	0.000	0.000	0.000
492	A	527	GLN	0	-0.014	0.017	44.644	0.005	0.005	0.000	0.000	0.000	0.000
493	A	528	GLY	0	-0.063	-0.033	47.084	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	529	GLU	-1	-0.945	-0.972	50.706	0.045	0.045	0.000	0.000	0.000	0.000
495	A	530	PRO	0	-0.019	-0.001	51.685	0.000	0.000	0.000	0.000	0.000	0.000
496	A	531	LEU	0	-0.025	-0.024	50.853	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	532	PRO	0	-0.008	0.009	53.957	0.000	0.000	0.000	0.000	0.000	0.000
498	A	533	PRO	0	0.014	-0.011	56.644	0.000	0.000	0.000	0.000	0.000	0.000
499	A	534	MET	0	-0.044	0.003	54.982	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	535	SER	0	-0.026	-0.038	58.429	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	536	ALA	0	0.030	-0.004	60.955	0.000	0.000	0.000	0.000	0.000	0.000
502	A	537	ALA	0	-0.010	-0.012	61.609	0.000	0.000	0.000	0.000	0.000	0.000
503	A	538	GLU	-1	-0.789	-0.876	56.210	0.024	0.024	0.000	0.000	0.000	0.000
504	A	539	GLN	0	-0.012	-0.014	57.147	0.002	0.002	0.000	0.000	0.000	0.000
505	A	540	ALA	0	0.000	-0.002	58.632	0.000	0.000	0.000	0.000	0.000	0.000
506	A	541	GLU	-1	-0.846	-0.909	55.529	0.009	0.009	0.000	0.000	0.000	0.000
507	A	542	TRP	0	-0.002	0.006	50.066	0.000	0.000	0.000	0.000	0.000	0.000
508	A	543	ASP	-1	-0.801	-0.905	54.492	0.022	0.022	0.000	0.000	0.000	0.000
509	A	544	ARG	1	0.790	0.872	56.600	-0.011	-0.011	0.000	0.000	0.000	0.000
510	A	545	ASN	0	-0.017	-0.016	51.472	-0.003	-0.003	0.000	0.000	0.000	0.000
511	A	546	VAL	0	0.019	0.004	51.816	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	547	ALA	0	-0.030	-0.006	52.907	0.000	0.000	0.000	0.000	0.000	0.000
513	A	548	LEU	0	-0.074	-0.026	51.759	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	549	ILE	0	0.002	0.020	47.019	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	550	GLY	0	0.019	0.032	49.903	0.001	0.001	0.000	0.000	0.000	0.000
516	A	551	GLY	0	-0.032	-0.029	51.707	0.001	0.001	0.000	0.000	0.000	0.000
517	A	552	GLU	-1	-0.901	-0.973	50.868	0.034	0.034	0.000	0.000	0.000	0.000
518	A	553	ASP	-1	-0.888	-0.918	48.657	0.036	0.036	0.000	0.000	0.000	0.000
519	A	554	GLN	0	-0.012	-0.017	45.385	0.002	0.002	0.000	0.000	0.000	0.000
520	A	555	LEU	0	0.003	0.009	45.668	0.001	0.001	0.000	0.000	0.000	0.000
521	A	556	ARG	1	0.786	0.872	43.581	-0.040	-0.040	0.000	0.000	0.000	0.000
522	A	557	ASP	-1	-0.892	-0.938	41.332	0.038	0.038	0.000	0.000	0.000	0.000
523	A	558	LEU	0	-0.092	-0.041	40.831	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	559	ARG	1	0.929	0.982	33.502	-0.040	-0.040	0.000	0.000	0.000	0.000
525	A	560	VAL	0	0.006	-0.004	39.456	-0.003	-0.003	0.000	0.000	0.000	0.000
526	A	561	GLU	-1	-0.889	-0.965	35.204	0.084	0.084	0.000	0.000	0.000	0.000
527	A	562	LYS	1	0.819	0.891	30.526	-0.059	-0.059	0.000	0.000	0.000	0.000
528	A	563	GLN	0	0.013	0.007	36.153	-0.005	-0.005	0.000	0.000	0.000	0.000
529	A	564	PHE	0	-0.058	-0.027	37.201	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	565	ASP	-1	-0.928	-0.963	34.047	0.005	0.005	0.000	0.000	0.000	0.000
531	A	566	PRO	0	-0.037	-0.009	37.687	0.000	0.000	0.000	0.000	0.000	0.000
532	A	567	PRO	0	0.056	0.007	37.620	-0.004	-0.004	0.000	0.000	0.000	0.000
533	A	568	LEU	0	-0.026	-0.004	37.913	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	569	ASP	-1	-0.701	-0.857	34.200	-0.045	-0.045	0.000	0.000	0.000	0.000
535	A	570	GLN	0	-0.022	-0.014	36.774	-0.008	-0.008	0.000	0.000	0.000	0.000
536	A	571	ARG	1	0.914	0.951	39.392	0.039	0.039	0.000	0.000	0.000	0.000
537	A	572	GLN	0	-0.017	-0.005	35.599	-0.006	-0.006	0.000	0.000	0.000	0.000
538	A	573	LEU	0	0.024	0.016	32.345	-0.006	-0.006	0.000	0.000	0.000	0.000
539	A	574	LEU	0	-0.049	-0.026	36.138	-0.007	-0.007	0.000	0.000	0.000	0.000
540	A	575	GLY	0	-0.034	-0.020	39.449	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	576	ALA	0	0.059	0.036	34.216	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	577	ALA	0	-0.003	-0.002	36.148	-0.007	-0.007	0.000	0.000	0.000	0.000
543	A	578	ALA	0	-0.018	-0.013	37.037	-0.004	-0.004	0.000	0.000	0.000	0.000
544	A	579	GLU	-1	-0.836	-0.895	36.876	-0.074	-0.074	0.000	0.000	0.000	0.000
545	A	580	PHE	0	0.016	0.005	31.595	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	581	ALA	0	-0.005	-0.008	36.028	-0.005	-0.005	0.000	0.000	0.000	0.000
547	A	582	HIS	0	-0.053	-0.018	38.950	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	583	ASP	-1	-0.749	-0.869	36.067	-0.103	-0.103	0.000	0.000	0.000	0.000
549	A	584	TYR	0	-0.075	-0.033	34.997	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	585	LYS	1	0.875	0.946	37.583	0.093	0.093	0.000	0.000	0.000	0.000
551	A	586	GLY	0	0.061	0.038	41.107	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	587	ASP	-1	-0.936	-0.966	42.096	-0.085	-0.085	0.000	0.000	0.000	0.000
553	A	588	TRP	0	-0.039	-0.027	38.916	0.006	0.006	0.000	0.000	0.000	0.000
554	A	589	GLY	0	0.016	0.015	45.798	0.004	0.004	0.000	0.000	0.000	0.000
555	A	590	VAL	0	-0.068	-0.038	49.533	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	591	LEU	0	-0.020	-0.015	45.405	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	592	ASP	-1	-0.884	-0.935	48.682	-0.050	-0.050	0.000	0.000	0.000	0.000
558	A	593	ASP	-1	-0.881	-0.943	47.691	-0.068	-0.068	0.000	0.000	0.000	0.000
559	A	594	GLY	0	-0.061	-0.018	46.205	-0.003	-0.003	0.000	0.000	0.000	0.000
560	A	595	MET	0	-0.038	-0.015	39.985	0.000	0.000	0.000	0.000	0.000	0.000
561	A	596	THR	0	-0.037	-0.030	45.851	0.002	0.002	0.000	0.000	0.000	0.000
562	A	597	VAL	0	0.000	0.016	41.312	0.000	0.000	0.000	0.000	0.000	0.000
563	A	598	GLY	0	0.048	0.016	44.209	0.002	0.002	0.000	0.000	0.000	0.000
564	A	599	GLY	0	0.010	0.018	42.167	-0.002	-0.002	0.000	0.000	0.000	0.000
565	A	600	VAL	0	-0.012	-0.007	43.008	0.001	0.001	0.000	0.000	0.000	0.000
566	A	601	ILE	0	0.007	0.005	38.526	0.000	0.000	0.000	0.000	0.000	0.000
567	A	602	ASP	-1	-0.815	-0.923	39.864	0.033	0.033	0.000	0.000	0.000	0.000
568	A	603	LEU	0	-0.053	-0.028	38.977	0.003	0.003	0.000	0.000	0.000	0.000
569	A	604	LEU	0	0.017	0.012	39.224	0.005	0.005	0.000	0.000	0.000	0.000
570	A	605	LEU	0	-0.023	-0.002	35.354	0.007	0.007	0.000	0.000	0.000	0.000
571	A	606	GLY	0	0.048	0.040	34.465	0.007	0.007	0.000	0.000	0.000	0.000
572	A	607	GLY	0	0.033	0.001	32.184	0.009	0.009	0.000	0.000	0.000	0.000
573	A	608	THR	0	-0.041	0.005	30.813	-0.007	-0.007	0.000	0.000	0.000	0.000
574	A	609	VAL	0	-0.028	-0.008	32.378	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	610	PHE	0	0.004	0.006	28.544	0.000	0.000	0.000	0.000	0.000	0.000
576	A	611	LEU	0	0.032	0.027	33.776	0.000	0.000	0.000	0.000	0.000	0.000
577	A	612	ILE	0	0.019	0.005	31.070	-0.003	-0.003	0.000	0.000	0.000	0.000
578	A	613	ASN	0	-0.032	-0.031	33.445	-0.003	-0.003	0.000	0.000	0.000	0.000
579	A	614	GLU	-1	-0.823	-0.912	35.111	-0.079	-0.079	0.000	0.000	0.000	0.000
580	A	615	GLU	-1	-0.763	-0.871	36.931	-0.094	-0.094	0.000	0.000	0.000	0.000
581	A	616	ASP	-1	-0.813	-0.894	31.515	-0.144	-0.144	0.000	0.000	0.000	0.000
582	A	617	GLU	-1	-0.756	-0.855	32.379	-0.102	-0.102	0.000	0.000	0.000	0.000
583	A	618	ALA	0	0.030	0.017	33.900	-0.006	-0.006	0.000	0.000	0.000	0.000
584	A	619	GLU	-1	-0.857	-0.934	31.394	-0.202	-0.202	0.000	0.000	0.000	0.000
585	A	620	GLU	-1	-0.821	-0.884	28.147	-0.180	-0.180	0.000	0.000	0.000	0.000
586	A	621	TYR	0	-0.011	-0.015	30.787	-0.014	-0.014	0.000	0.000	0.000	0.000
587	A	622	SER	0	-0.013	-0.025	33.182	-0.004	-0.004	0.000	0.000	0.000	0.000
588	A	623	GLN	0	-0.073	-0.022	26.950	-0.027	-0.027	0.000	0.000	0.000	0.000
589	A	624	ILE	0	0.004	0.013	27.557	-0.016	-0.016	0.000	0.000	0.000	0.000
590	A	625	HIS	0	-0.011	-0.004	29.760	-0.017	-0.017	0.000	0.000	0.000	0.000
591	A	626	ARG	1	0.945	0.979	32.387	0.174	0.174	0.000	0.000	0.000	0.000
592	A	627	ASP	-1	-0.827	-0.892	27.113	-0.304	-0.304	0.000	0.000	0.000	0.000
593	A	628	GLY	0	0.025	0.011	28.934	-0.012	-0.012	0.000	0.000	0.000	0.000
594	A	629	SER	0	-0.006	-0.009	29.851	0.003	0.003	0.000	0.000	0.000	0.000
595	A	630	ALA	0	-0.071	-0.035	30.446	0.002	0.002	0.000	0.000	0.000	0.000
596	A	631	ARG	1	0.887	0.945	22.394	0.398	0.398	0.000	0.000	0.000	0.000
597	A	632	TYR	0	0.041	0.010	29.036	-0.002	-0.002	0.000	0.000	0.000	0.000
598	A	633	HIS	0	0.007	0.009	31.635	0.003	0.003	0.000	0.000	0.000	0.000
599	A	634	GLN	0	-0.084	-0.039	28.200	-0.018	-0.018	0.000	0.000	0.000	0.000
600	A	635	LEU	0	-0.053	-0.007	26.914	-0.012	-0.012	0.000	0.000	0.000	0.000
601	A	636	PHE	0	0.012	0.000	29.971	0.003	0.003	0.000	0.000	0.000	0.000
602	A	637	SER	0	-0.057	-0.023	33.620	0.003	0.003	0.000	0.000	0.000	0.000
603	A	638	ALA	0	-0.019	-0.021	36.489	0.007	0.007	0.000	0.000	0.000	0.000
604	A	639	PRO	0	0.045	0.010	37.570	-0.005	-0.005	0.000	0.000	0.000	0.000
605	A	640	ASP	-1	-0.836	-0.906	37.016	-0.126	-0.126	0.000	0.000	0.000	0.000
606	A	641	ARG	1	0.885	0.963	36.981	0.133	0.133	0.000	0.000	0.000	0.000
607	A	642	VAL	0	0.015	0.020	30.327	-0.005	-0.005	0.000	0.000	0.000	0.000
608	A	643	ALA	0	-0.026	-0.008	31.071	0.008	0.008	0.000	0.000	0.000	0.000
609	A	644	PRO	0	0.035	-0.009	31.229	-0.008	-0.008	0.000	0.000	0.000	0.000
610	A	645	GLY	0	-0.042	-0.013	28.515	-0.015	-0.015	0.000	0.000	0.000	0.000
611	A	646	GLN	0	-0.053	-0.026	25.085	-0.042	-0.042	0.000	0.000	0.000	0.000
612	A	647	GLU	-1	-0.797	-0.900	27.572	-0.246	-0.246	0.000	0.000	0.000	0.000
613	A	648	LYS	1	0.879	0.927	24.015	0.234	0.234	0.000	0.000	0.000	0.000
614	A	649	LEU	0	0.017	0.017	21.509	-0.002	-0.002	0.000	0.000	0.000	0.000
615	A	650	VAL	0	0.035	0.008	24.274	0.008	0.008	0.000	0.000	0.000	0.000
616	A	651	ALA	0	0.019	0.012	27.112	0.015	0.015	0.000	0.000	0.000	0.000
617	A	652	LEU	0	-0.014	0.002	19.870	0.014	0.014	0.000	0.000	0.000	0.000
618	A	653	PHE	0	0.002	-0.016	21.840	0.011	0.011	0.000	0.000	0.000	0.000
619	A	654	ASP	-1	-0.782	-0.857	25.854	-0.146	-0.146	0.000	0.000	0.000	0.000
620	A	655	GLU	-1	-0.839	-0.891	27.791	-0.119	-0.119	0.000	0.000	0.000	0.000
621	A	656	GLN	0	-0.059	-0.040	22.733	-0.003	-0.003	0.000	0.000	0.000	0.000
622	A	657	VAL	0	-0.038	0.003	21.873	0.012	0.012	0.000	0.000	0.000	0.000
623	A	658	HIS	1	0.833	0.902	24.321	0.095	0.095	0.000	0.000	0.000	0.000
624	A	659	ASP	-1	-0.751	-0.850	26.093	-0.144	-0.144	0.000	0.000	0.000	0.000
625	A	660	SER	0	-0.051	-0.055	25.572	0.009	0.009	0.000	0.000	0.000	0.000
626	A	661	ARG	1	0.859	0.902	28.106	0.096	0.096	0.000	0.000	0.000	0.000
627	A	662	ALA	0	-0.049	0.000	30.755	0.010	0.010	0.000	0.000	0.000	0.000
628	A	675	PRO	0	0.000	-0.024	38.605	0.002	0.002	0.000	0.000	0.000	0.000
629	A	676	PHE	0	0.003	0.010	34.247	-0.003	-0.003	0.000	0.000	0.000	0.000
630	A	677	THR	0	-0.022	-0.031	34.425	0.002	0.002	0.000	0.000	0.000	0.000
631	A	678	ASP	-1	-0.773	-0.901	29.554	-0.090	-0.090	0.000	0.000	0.000	0.000
632	A	679	TYR	0	-0.103	-0.074	29.462	-0.010	-0.010	0.000	0.000	0.000	0.000
633	A	680	PHE	0	-0.047	-0.017	29.851	-0.018	-0.018	0.000	0.000	0.000	0.000
634	A	681	ARG	1	0.815	0.901	29.589	0.099	0.099	0.000	0.000	0.000	0.000
635	A	682	TYR	0	-0.039	-0.040	24.295	-0.011	-0.011	0.000	0.000	0.000	0.000
636	A	683	ARG	1	0.814	0.892	18.670	0.131	0.131	0.000	0.000	0.000	0.000
637	A	684	LEU	0	-0.015	0.005	23.460	-0.020	-0.020	0.000	0.000	0.000	0.000
638	A	685	VAL	0	-0.038	-0.027	17.995	0.008	0.008	0.000	0.000	0.000	0.000
639	A	686	HIS	0	0.016	0.007	20.817	-0.015	-0.015	0.000	0.000	0.000	0.000
640	A	687	PHE	0	-0.010	-0.036	16.474	-0.007	-0.007	0.000	0.000	0.000	0.000
641	A	688	ASP	-1	-0.770	-0.874	18.739	0.058	0.058	0.000	0.000	0.000	0.000
642	A	689	ASN	0	-0.022	-0.025	20.311	-0.005	-0.005	0.000	0.000	0.000	0.000
643	A	690	GLU	-1	-0.842	-0.913	20.350	-0.173	-0.173	0.000	0.000	0.000	0.000
644	A	691	SER	0	0.015	0.005	22.566	0.013	0.013	0.000	0.000	0.000	0.000
645	A	692	ASN	0	-0.018	-0.016	21.494	0.010	0.010	0.000	0.000	0.000	0.000
646	A	693	LYS	1	0.816	0.883	23.434	0.133	0.133	0.000	0.000	0.000	0.000
647	A	694	ARG	1	0.807	0.890	27.134	0.127	0.127	0.000	0.000	0.000	0.000
648	A	695	LEU	0	-0.013	-0.009	27.862	0.001	0.001	0.000	0.000	0.000	0.000
649	A	696	SER	0	-0.041	-0.020	31.689	0.003	0.003	0.000	0.000	0.000	0.000
650	A	697	VAL	0	0.001	-0.008	33.062	0.002	0.002	0.000	0.000	0.000	0.000
651	A	698	LEU	0	-0.006	0.002	35.345	0.000	0.000	0.000	0.000	0.000	0.000
652	A	699	ALA	0	0.001	-0.016	36.504	0.003	0.003	0.000	0.000	0.000	0.000
653	A	700	THR	0	0.066	0.014	33.174	0.002	0.002	0.000	0.000	0.000	0.000
654	A	701	ALA	0	-0.003	0.009	35.040	-0.002	-0.002	0.000	0.000	0.000	0.000
655	A	702	GLY	0	0.040	0.022	36.718	0.001	0.001	0.000	0.000	0.000	0.000
656	A	703	ARG	1	0.865	0.937	39.311	-0.026	-0.026	0.000	0.000	0.000	0.000
657	A	704	VAL	0	0.060	0.020	39.807	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	705	VAL	0	-0.003	-0.008	38.596	0.001	0.001	0.000	0.000	0.000	0.000
659	A	706	GLY	0	0.016	-0.003	41.788	-0.004	-0.004	0.000	0.000	0.000	0.000
660	A	707	VAL	0	-0.006	0.001	45.028	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	708	GLY	0	-0.034	-0.019	46.842	0.003	0.003	0.000	0.000	0.000	0.000
662	A	709	VAL	0	-0.066	-0.047	48.415	0.001	0.001	0.000	0.000	0.000	0.000
663	A	710	MET	0	-0.019	0.009	42.495	-0.002	-0.002	0.000	0.000	0.000	0.000
664	A	711	LEU	0	-0.043	-0.034	45.733	0.000	0.000	0.000	0.000	0.000	0.000
665	A	712	ALA	0	0.061	0.037	44.397	0.000	0.000	0.000	0.000	0.000	0.000
666	A	713	SER	0	0.006	0.002	43.410	0.001	0.001	0.000	0.000	0.000	0.000
667	A	714	VAL	0	-0.002	-0.002	44.148	-0.001	-0.001	0.000	0.000	0.000	0.000
668	A	715	GLY	0	-0.015	0.014	44.603	-0.002	-0.002	0.000	0.000	0.000	0.000
669	A	716	LEU	0	-0.004	-0.007	41.938	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	717	SER	0	-0.028	-0.010	45.812	-0.003	-0.003	0.000	0.000	0.000	0.000
671	A	718	VAL	0	0.027	0.001	41.690	0.001	0.001	0.000	0.000	0.000	0.000
672	A	719	LYS	1	0.891	0.941	44.915	0.033	0.033	0.000	0.000	0.000	0.000
673	A	720	ARG	1	0.856	0.927	36.823	0.074	0.074	0.000	0.000	0.000	0.000
674	A	721	ARG	1	0.848	0.905	41.103	0.074	0.074	0.000	0.000	0.000	0.000
675	A	722	ASP	-1	-0.757	-0.902	41.854	-0.078	-0.078	0.000	0.000	0.000	0.000
676	A	723	PRO	0	-0.020	-0.010	38.050	-0.002	-0.002	0.000	0.000	0.000	0.000
677	A	724	ARG	1	0.889	0.942	40.110	0.070	0.070	0.000	0.000	0.000	0.000
678	A	725	MET	0	-0.026	-0.007	41.720	-0.004	-0.004	0.000	0.000	0.000	0.000
679	A	726	LEU	0	-0.090	-0.035	39.815	0.000	0.000	0.000	0.000	0.000	0.000
680	A	727	LEU	0	-0.054	-0.008	37.758	-0.007	-0.007	0.000	0.000	0.000	0.000
681	A	728	GLY	0	-0.050	-0.014	40.461	-0.008	-0.008	0.000	0.000	0.000	0.000
682	A	744	GLY	0	0.008	-0.010	43.675	0.000	0.000	0.000	0.000	0.000	0.000
683	A	745	LEU	0	-0.035	-0.008	39.569	-0.004	-0.004	0.000	0.000	0.000	0.000
684	A	746	PRO	0	0.027	0.015	40.138	0.002	0.002	0.000	0.000	0.000	0.000
685	A	747	GLU	-1	-0.920	-0.960	43.373	-0.027	-0.027	0.000	0.000	0.000	0.000
686	A	748	ILE	0	-0.028	0.000	41.930	0.000	0.000	0.000	0.000	0.000	0.000
687	A	749	SER	0	-0.026	-0.006	46.286	0.002	0.002	0.000	0.000	0.000	0.000
688	A	750	ALA	0	0.069	0.015	47.319	0.000	0.000	0.000	0.000	0.000	0.000
689	A	751	PHE	0	-0.044	-0.019	48.799	0.000	0.000	0.000	0.000	0.000	0.000
690	A	752	ASP	-1	-0.715	-0.876	49.441	0.012	0.012	0.000	0.000	0.000	0.000
691	A	753	PRO	0	-0.035	-0.021	47.479	-0.002	-0.002	0.000	0.000	0.000	0.000
692	A	754	LEU	0	-0.043	-0.002	50.524	-0.001	-0.001	0.000	0.000	0.000	0.000
693	A	755	THR	0	-0.036	-0.027	53.200	-0.001	-0.001	0.000	0.000	0.000	0.000
694	A	756	GLY	0	-0.011	0.003	54.129	-0.001	-0.001	0.000	0.000	0.000	0.000
695	A	757	ILE	0	-0.060	-0.020	55.119	-0.002	-0.002	0.000	0.000	0.000	0.000
696	A	758	ALA	0	-0.006	-0.005	53.834	0.000	0.000	0.000	0.000	0.000	0.000
697	A	759	LEU	0	-0.016	-0.009	48.956	0.002	0.002	0.000	0.000	0.000	0.000
698	A	760	PRO	0	-0.016	-0.002	52.109	-0.002	-0.002	0.000	0.000	0.000	0.000
699	A	761	MET	0	0.024	0.023	46.515	0.002	0.002	0.000	0.000	0.000	0.000
700	A	762	VAL	0	-0.047	-0.023	48.601	0.000	0.000	0.000	0.000	0.000	0.000
701	A	763	GLY	0	0.060	0.013	47.902	-0.002	-0.002	0.000	0.000	0.000	0.000
702	A	764	GLY	0	-0.008	0.003	48.587	0.002	0.002	0.000	0.000	0.000	0.000
703	A	765	ALA	0	0.047	0.015	46.365	-0.001	-0.001	0.000	0.000	0.000	0.000
704	A	766	ALA	0	0.012	0.006	43.898	-0.002	-0.002	0.000	0.000	0.000	0.000
705	A	767	LEU	0	0.031	0.014	42.477	0.000	0.000	0.000	0.000	0.000	0.000
706	A	768	ASP	-1	-0.814	-0.907	42.083	-0.033	-0.033	0.000	0.000	0.000	0.000
707	A	769	ASN	0	-0.054	-0.034	38.607	-0.009	-0.009	0.000	0.000	0.000	0.000
708	A	770	LEU	0	-0.046	-0.010	38.065	-0.003	-0.003	0.000	0.000	0.000	0.000
709	A	771	ARG	1	0.896	0.948	37.143	0.031	0.031	0.000	0.000	0.000	0.000
710	A	772	ALA	0	-0.023	0.018	36.712	-0.006	-0.006	0.000	0.000	0.000	0.000
711	A	773	PHE	0	0.012	-0.004	34.279	0.000	0.000	0.000	0.000	0.000	0.000
712	A	774	THR	0	-0.070	-0.048	30.988	-0.004	-0.004	0.000	0.000	0.000	0.000
713	A	775	ARG	1	0.901	0.955	25.562	0.172	0.172	0.000	0.000	0.000	0.000
714	A	776	GLU	-1	-0.841	-0.910	26.159	-0.093	-0.093	0.000	0.000	0.000	0.000
715	A	777	PRO	0	0.001	0.010	26.355	0.013	0.013	0.000	0.000	0.000	0.000
716	A	778	GLY	0	0.041	0.012	26.572	0.012	0.012	0.000	0.000	0.000	0.000
717	A	779	ASP	-1	-0.823	-0.900	27.413	-0.009	-0.009	0.000	0.000	0.000	0.000
718	A	780	LYS	1	0.848	0.928	29.845	0.043	0.043	0.000	0.000	0.000	0.000
719	A	781	VAL	0	-0.005	0.000	30.148	0.002	0.002	0.000	0.000	0.000	0.000
720	A	782	GLU	-1	-0.855	-0.911	30.111	0.044	0.044	0.000	0.000	0.000	0.000
721	A	783	GLN	0	0.022	-0.004	32.178	-0.003	-0.003	0.000	0.000	0.000	0.000
722	A	784	ILE	0	-0.073	-0.050	35.205	0.001	0.001	0.000	0.000	0.000	0.000
723	A	785	GLY	0	-0.013	-0.006	35.360	0.002	0.002	0.000	0.000	0.000	0.000
724	A	786	GLN	0	-0.057	-0.024	33.715	0.005	0.005	0.000	0.000	0.000	0.000
725	A	787	LEU	0	-0.099	-0.034	37.668	-0.002	-0.002	0.000	0.000	0.000	0.000
726	A	788	PRO	0	-0.019	-0.006	41.042	0.003	0.003	0.000	0.000	0.000	0.000
727	A	789	PRO	0	-0.007	-0.005	42.977	-0.004	-0.004	0.000	0.000	0.000	0.000
728	A	790	PRO	0	-0.007	0.011	44.377	-0.001	-0.001	0.000	0.000	0.000	0.000
729	A	791	PRO	0	0.000	-0.008	47.454	0.003	0.003	0.000	0.000	0.000	0.000
730	A	792	PRO	0	0.050	0.025	49.542	-0.001	-0.001	0.000	0.000	0.000	0.000
731	A	793	LEU	0	0.057	0.024	50.458	-0.002	-0.002	0.000	0.000	0.000	0.000
732	A	794	ALA	0	-0.014	-0.014	52.676	-0.002	-0.002	0.000	0.000	0.000	0.000
733	A	795	VAL	0	-0.032	-0.013	53.690	-0.001	-0.001	0.000	0.000	0.000	0.000
734	A	796	ALA	0	0.017	0.007	53.355	-0.002	-0.002	0.000	0.000	0.000	0.000
735	A	797	ALA	0	0.014	0.005	55.446	-0.002	-0.002	0.000	0.000	0.000	0.000
736	A	798	VAL	0	-0.026	-0.002	58.075	-0.001	-0.001	0.000	0.000	0.000	0.000
737	A	799	GLN	0	-0.023	-0.010	58.495	0.000	0.000	0.000	0.000	0.000	0.000
738	A	800	SER	0	-0.014	-0.003	59.015	-0.002	-0.002	0.000	0.000	0.000	0.000
739	A	801	PRO	0	0.050	0.019	60.887	0.001	0.001	0.000	0.000	0.000	0.000
740	A	802	ALA	0	0.022	0.014	59.542	0.001	0.001	0.000	0.000	0.000	0.000
741	A	803	LEU	0	0.047	0.012	54.566	0.001	0.001	0.000	0.000	0.000	0.000
742	A	804	GLN	0	-0.024	-0.012	57.418	0.002	0.002	0.000	0.000	0.000	0.000
743	A	805	GLN	0	-0.015	-0.003	59.676	0.001	0.001	0.000	0.000	0.000	0.000
744	A	806	VAL	0	-0.007	0.002	53.295	0.001	0.001	0.000	0.000	0.000	0.000
745	A	807	LEU	0	-0.009	-0.013	55.044	0.002	0.002	0.000	0.000	0.000	0.000
746	A	808	LEU	0	0.027	0.020	56.256	0.002	0.002	0.000	0.000	0.000	0.000
747	A	809	ALA	0	-0.009	-0.001	55.687	0.002	0.002	0.000	0.000	0.000	0.000
748	A	810	GLN	0	-0.006	-0.035	49.596	0.004	0.004	0.000	0.000	0.000	0.000
749	A	811	GLN	0	-0.058	-0.034	52.860	0.001	0.001	0.000	0.000	0.000	0.000
750	A	812	THR	0	-0.084	-0.027	55.208	0.001	0.001	0.000	0.000	0.000	0.000
751	A	813	VAL	0	-0.053	-0.007	49.932	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)