FMO DATABASE

FMODB ID: GNGV1

Calculation Name: 2PGG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PGG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Q6Q5

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	OptH
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	765
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-19941373.847339
FMO2-HF: Nuclear repulsion	19643057.473662
FMO2-HF: Total energy	-298316.373677
FMO2-MP2: Total energy	-299192.815465

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:31:LEU)

Summations of interaction energy for fragment #1(A:31:LEU)

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.
-4.177	2.421	1.218	-2.737	-5.081	-0.011

Interaction energy analysis for fragmet #1(A:31:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.016

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	33	ILE	0	0.006	-0.001	3.014	-0.872	1.095	0.063	-0.795	-1.235	0.002
4	A	34	PRO	0	-0.028	-0.013	2.873	-3.531	-0.840	0.841	-1.436	-2.096	-0.012
5	A	35	LYS	1	0.997	1.008	2.916	-1.541	-0.327	0.295	-0.241	-1.269	0.000
6	A	36	VAL	0	0.034	0.005	4.197	-0.037	0.027	0.000	-0.011	-0.054	0.000
7	A	37	TRP	0	0.012	0.002	7.755	0.055	0.055	0.000	0.000	0.000	0.000
8	A	38	VAL	0	0.014	0.005	9.250	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	39	PRO	0	-0.055	-0.018	12.102	0.005	0.005	0.000	0.000	0.000	0.000
10	A	40	PRO	0	0.009	0.012	14.685	0.010	0.010	0.000	0.000	0.000	0.000
11	A	41	GLU	-1	-0.889	-0.960	16.446	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	42	ASP	-1	-0.772	-0.900	19.930	-0.065	-0.065	0.000	0.000	0.000	0.000
13	A	43	PRO	0	0.012	-0.004	22.119	0.004	0.004	0.000	0.000	0.000	0.000
14	A	44	LEU	0	-0.017	-0.017	25.154	0.005	0.005	0.000	0.000	0.000	0.000
15	A	45	ALA	0	-0.012	0.000	26.080	0.000	0.000	0.000	0.000	0.000	0.000
16	A	46	SER	0	-0.014	-0.011	28.118	0.002	0.002	0.000	0.000	0.000	0.000
17	A	47	PRO	0	0.081	0.019	31.806	0.000	0.000	0.000	0.000	0.000	0.000
18	A	48	SER	0	0.007	0.012	35.012	0.000	0.000	0.000	0.000	0.000	0.000
19	A	49	ARG	1	0.949	0.980	28.194	0.037	0.037	0.000	0.000	0.000	0.000
20	A	50	LEU	0	0.040	0.013	31.554	0.001	0.001	0.000	0.000	0.000	0.000
21	A	51	ALA	0	0.041	0.016	33.007	0.001	0.001	0.000	0.000	0.000	0.000
22	A	52	LYS	1	0.857	0.943	33.473	0.025	0.025	0.000	0.000	0.000	0.000
23	A	53	PHE	0	0.048	0.020	29.951	0.001	0.001	0.000	0.000	0.000	0.000
24	A	54	LEU	0	0.001	-0.003	33.633	0.001	0.001	0.000	0.000	0.000	0.000
25	A	55	ARG	1	0.958	0.976	35.918	0.025	0.025	0.000	0.000	0.000	0.000
26	A	56	GLU	-1	-0.887	-0.939	33.451	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	57	ASN	0	-0.044	-0.016	32.554	0.002	0.002	0.000	0.000	0.000	0.000
28	A	58	GLY	0	0.001	0.000	36.674	0.000	0.000	0.000	0.000	0.000	0.000
29	A	59	TYR	0	-0.103	-0.067	36.367	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	60	LYS	1	0.860	0.927	39.083	0.022	0.022	0.000	0.000	0.000	0.000
31	A	61	VAL	0	-0.011	-0.024	39.694	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	62	LEU	0	-0.032	-0.019	42.149	0.001	0.001	0.000	0.000	0.000	0.000
33	A	63	GLN	0	-0.012	0.003	44.970	0.000	0.000	0.000	0.000	0.000	0.000
34	A	64	PRO	0	-0.035	-0.016	44.878	0.000	0.000	0.000	0.000	0.000	0.000
35	A	65	ARG	1	0.932	0.950	45.251	0.027	0.027	0.000	0.000	0.000	0.000
36	A	66	SER	0	-0.050	-0.029	47.461	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	67	LEU	0	-0.014	-0.003	46.880	0.000	0.000	0.000	0.000	0.000	0.000
38	A	68	PRO	0	0.068	0.036	50.587	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	69	GLU	-1	-0.958	-0.980	50.027	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	70	ASN	0	-0.077	-0.060	47.098	0.001	0.001	0.000	0.000	0.000	0.000
41	A	71	GLU	-1	-0.888	-0.933	51.108	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	72	GLU	-1	-0.936	-0.976	52.464	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	73	TYR	0	0.005	-0.007	54.874	0.001	0.001	0.000	0.000	0.000	0.000
44	A	74	GLU	-1	-0.874	-0.928	56.595	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	75	THR	0	0.044	-0.018	54.934	0.000	0.000	0.000	0.000	0.000	0.000
46	A	76	ASP	-1	-0.831	-0.905	57.656	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	77	GLN	0	-0.054	-0.021	60.914	0.001	0.001	0.000	0.000	0.000	0.000
48	A	78	ILE	0	-0.034	-0.009	57.086	0.000	0.000	0.000	0.000	0.000	0.000
49	A	79	LEU	0	-0.091	-0.060	55.709	0.000	0.000	0.000	0.000	0.000	0.000
50	A	80	PRO	0	0.041	0.033	59.745	0.000	0.000	0.000	0.000	0.000	0.000
51	A	81	ASP	-1	-0.952	-0.987	61.214	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	82	LEU	0	0.011	-0.003	56.249	0.000	0.000	0.000	0.000	0.000	0.000
53	A	83	ALA	0	0.027	0.015	58.876	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	84	TRP	0	0.006	0.003	58.950	0.000	0.000	0.000	0.000	0.000	0.000
55	A	85	MET	0	-0.019	0.005	54.354	0.000	0.000	0.000	0.000	0.000	0.000
56	A	86	ARG	1	0.835	0.892	55.729	0.023	0.023	0.000	0.000	0.000	0.000
57	A	87	GLN	0	-0.080	-0.023	56.783	0.000	0.000	0.000	0.000	0.000	0.000
58	A	88	ILE	0	0.052	0.032	55.658	0.001	0.001	0.000	0.000	0.000	0.000
59	A	89	GLU	-1	-0.962	-0.973	53.464	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	90	GLY	0	-0.017	-0.008	50.442	0.000	0.000	0.000	0.000	0.000	0.000
61	A	91	ALA	0	0.037	0.045	51.458	0.000	0.000	0.000	0.000	0.000	0.000
62	A	92	VAL	0	-0.066	-0.047	47.539	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	93	LEU	0	-0.046	-0.008	49.564	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	94	LYS	1	0.996	1.001	45.534	0.036	0.036	0.000	0.000	0.000	0.000
65	A	95	PRO	0	-0.001	0.004	52.108	0.001	0.001	0.000	0.000	0.000	0.000
66	A	96	THR	0	-0.024	-0.008	53.331	0.001	0.001	0.000	0.000	0.000	0.000
67	A	97	LEU	0	-0.007	-0.005	52.174	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	98	SER	0	0.006	0.016	49.431	0.000	0.000	0.000	0.000	0.000	0.000
69	A	99	LEU	0	-0.013	0.007	50.944	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	100	PRO	0	-0.005	0.021	50.351	0.000	0.000	0.000	0.000	0.000	0.000
71	A	101	ILE	0	-0.046	-0.047	52.273	0.001	0.001	0.000	0.000	0.000	0.000
72	A	102	GLY	0	0.068	0.044	54.484	0.001	0.001	0.000	0.000	0.000	0.000
73	A	103	ASP	-1	-0.916	-0.958	55.927	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	104	GLN	0	-0.065	-0.014	52.091	0.001	0.001	0.000	0.000	0.000	0.000
75	A	105	GLU	-1	-0.840	-0.912	52.011	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	106	TYR	0	-0.070	-0.033	44.751	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	107	PHE	0	0.008	-0.002	44.792	0.000	0.000	0.000	0.000	0.000	0.000
78	A	108	PRO	0	-0.004	0.013	42.466	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	109	LYS	1	0.967	0.956	38.305	0.034	0.034	0.000	0.000	0.000	0.000
80	A	110	TYR	0	0.005	-0.008	32.383	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	111	TYR	0	0.021	0.008	32.171	0.000	0.000	0.000	0.000	0.000	0.000
82	A	112	PRO	0	-0.001	0.012	29.008	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	113	THR	0	-0.018	-0.010	25.482	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	114	HIS	1	0.813	0.917	22.902	0.072	0.072	0.000	0.000	0.000	0.000
85	A	115	ARG	1	0.913	0.987	20.818	0.092	0.092	0.000	0.000	0.000	0.000
86	A	116	PRO	0	0.056	0.032	15.618	0.002	0.002	0.000	0.000	0.000	0.000
87	A	117	SER	0	0.012	-0.021	18.183	0.005	0.005	0.000	0.000	0.000	0.000
88	A	118	LYS	1	0.980	0.985	16.354	0.059	0.059	0.000	0.000	0.000	0.000
89	A	119	GLU	-1	-0.894	-0.944	17.151	-0.075	-0.075	0.000	0.000	0.000	0.000
90	A	120	LYS	1	0.919	0.965	18.552	0.081	0.081	0.000	0.000	0.000	0.000
91	A	121	PRO	0	-0.017	-0.015	13.477	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	122	ASN	0	0.003	-0.004	13.585	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	123	ALA	0	-0.040	-0.010	15.507	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	124	TYR	0	0.007	0.000	16.871	0.010	0.010	0.000	0.000	0.000	0.000
95	A	125	PRO	0	-0.015	-0.005	13.063	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	126	PRO	0	0.057	0.027	9.661	0.017	0.017	0.000	0.000	0.000	0.000
97	A	127	ASP	-1	-0.762	-0.868	12.711	-0.276	-0.276	0.000	0.000	0.000	0.000
98	A	128	ILE	0	-0.012	-0.024	7.804	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	129	ALA	0	-0.035	-0.018	11.005	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	130	LEU	0	0.018	0.013	13.881	0.016	0.016	0.000	0.000	0.000	0.000
101	A	131	LEU	0	0.026	0.012	7.430	0.020	0.020	0.000	0.000	0.000	0.000
102	A	132	LYS	1	0.922	0.957	9.728	0.502	0.502	0.000	0.000	0.000	0.000
103	A	133	GLN	0	0.010	0.021	11.856	0.063	0.063	0.000	0.000	0.000	0.000
104	A	134	MET	0	0.022	0.008	14.159	0.025	0.025	0.000	0.000	0.000	0.000
105	A	135	ILE	0	0.011	0.011	8.902	0.022	0.022	0.000	0.000	0.000	0.000
106	A	136	TYR	0	-0.035	-0.019	13.354	0.052	0.052	0.000	0.000	0.000	0.000
107	A	137	LEU	0	-0.018	-0.022	15.837	0.031	0.031	0.000	0.000	0.000	0.000
108	A	138	PHE	0	-0.010	-0.006	14.777	0.019	0.019	0.000	0.000	0.000	0.000
109	A	139	LEU	0	-0.038	-0.024	12.796	0.022	0.022	0.000	0.000	0.000	0.000
110	A	140	GLN	0	-0.068	-0.021	16.969	0.026	0.026	0.000	0.000	0.000	0.000
111	A	141	VAL	0	-0.046	-0.010	20.192	0.005	0.005	0.000	0.000	0.000	0.000
112	A	142	PRO	0	-0.018	0.007	21.349	0.010	0.010	0.000	0.000	0.000	0.000
113	A	143	GLU	-1	-0.931	-0.959	23.250	0.052	0.052	0.000	0.000	0.000	0.000
114	A	144	ALA	0	0.012	-0.015	20.080	0.009	0.009	0.000	0.000	0.000	0.000
115	A	145	ASN	0	0.045	0.018	19.984	0.002	0.002	0.000	0.000	0.000	0.000
116	A	146	GLU	-1	-0.768	-0.893	16.350	0.099	0.099	0.000	0.000	0.000	0.000
117	A	147	GLY	0	0.048	0.036	18.269	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	148	LEU	0	-0.035	-0.016	19.385	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	149	LYS	1	0.831	0.911	12.957	-0.178	-0.178	0.000	0.000	0.000	0.000
120	A	150	ASP	-1	-0.870	-0.942	14.303	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	151	GLU	-1	-0.778	-0.876	15.310	-0.152	-0.152	0.000	0.000	0.000	0.000
122	A	152	VAL	0	0.006	0.001	10.608	-0.052	-0.052	0.000	0.000	0.000	0.000
123	A	153	THR	0	0.000	0.007	10.490	-0.128	-0.128	0.000	0.000	0.000	0.000
124	A	154	LEU	0	0.038	0.025	10.984	-0.074	-0.074	0.000	0.000	0.000	0.000
125	A	155	LEU	0	0.001	0.011	12.154	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	156	THR	0	-0.070	-0.052	6.491	-0.159	-0.159	0.000	0.000	0.000	0.000
127	A	157	GLN	0	0.032	-0.002	8.744	-0.205	-0.205	0.000	0.000	0.000	0.000
128	A	158	ASN	0	-0.003	0.002	10.145	0.029	0.029	0.000	0.000	0.000	0.000
129	A	159	ILE	0	0.014	0.007	7.809	0.013	0.013	0.000	0.000	0.000	0.000
130	A	160	ARG	1	0.858	0.951	3.142	1.458	2.120	0.019	-0.254	-0.427	-0.001
131	A	161	ASP	-1	-0.836	-0.896	8.223	-0.254	-0.254	0.000	0.000	0.000	0.000
132	A	162	LYS	1	0.859	0.936	11.579	0.246	0.246	0.000	0.000	0.000	0.000
133	A	163	ALA	0	-0.004	0.011	12.305	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	164	TYR	0	0.017	0.014	14.581	0.026	0.026	0.000	0.000	0.000	0.000
135	A	165	GLY	0	0.035	-0.011	17.820	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	166	SER	0	-0.007	0.001	20.146	0.003	0.003	0.000	0.000	0.000	0.000
137	A	167	GLY	0	0.036	0.019	20.641	0.009	0.009	0.000	0.000	0.000	0.000
138	A	168	THR	0	-0.018	-0.015	20.733	0.003	0.003	0.000	0.000	0.000	0.000
139	A	169	TYR	0	0.027	0.004	23.529	0.002	0.002	0.000	0.000	0.000	0.000
140	A	170	MET	0	0.000	0.023	23.859	0.004	0.004	0.000	0.000	0.000	0.000
141	A	171	GLY	0	0.060	0.055	24.093	0.003	0.003	0.000	0.000	0.000	0.000
142	A	172	GLN	0	-0.029	-0.040	24.894	0.001	0.001	0.000	0.000	0.000	0.000
143	A	173	ALA	0	0.040	0.010	28.133	0.003	0.003	0.000	0.000	0.000	0.000
144	A	174	THR	0	0.001	-0.022	26.413	0.004	0.004	0.000	0.000	0.000	0.000
145	A	175	ARG	1	0.914	0.964	27.771	0.062	0.062	0.000	0.000	0.000	0.000
146	A	176	LEU	0	-0.031	-0.018	29.343	0.002	0.002	0.000	0.000	0.000	0.000
147	A	177	VAL	0	0.021	0.014	31.806	0.002	0.002	0.000	0.000	0.000	0.000
148	A	178	ALA	0	0.018	0.012	30.579	0.002	0.002	0.000	0.000	0.000	0.000
149	A	179	MET	0	-0.053	-0.023	32.734	0.001	0.001	0.000	0.000	0.000	0.000
150	A	180	LYS	1	0.913	0.972	35.145	0.028	0.028	0.000	0.000	0.000	0.000
151	A	181	GLU	-1	-0.954	-0.978	35.164	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	182	VAL	0	-0.083	-0.030	35.070	0.001	0.001	0.000	0.000	0.000	0.000
153	A	183	ALA	0	0.033	0.014	37.811	0.001	0.001	0.000	0.000	0.000	0.000
154	A	184	THR	0	-0.106	-0.058	40.203	0.002	0.002	0.000	0.000	0.000	0.000
155	A	185	GLY	0	0.035	0.019	40.317	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	186	ARG	1	0.790	0.883	36.385	0.024	0.024	0.000	0.000	0.000	0.000
157	A	187	ASN	0	-0.048	-0.040	40.903	0.003	0.003	0.000	0.000	0.000	0.000
158	A	188	PRO	0	-0.045	-0.005	42.691	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	189	ASN	0	0.061	0.027	42.050	0.001	0.001	0.000	0.000	0.000	0.000
160	A	190	LYS	1	0.890	0.943	45.326	0.016	0.016	0.000	0.000	0.000	0.000
161	A	191	ASP	-1	-0.813	-0.894	48.930	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	192	PRO	0	0.066	0.020	49.990	0.001	0.001	0.000	0.000	0.000	0.000
163	A	193	LEU	0	0.025	0.002	52.300	0.001	0.001	0.000	0.000	0.000	0.000
164	A	194	LYS	1	0.780	0.878	54.202	0.017	0.017	0.000	0.000	0.000	0.000
165	A	195	LEU	0	-0.048	-0.018	50.519	0.001	0.001	0.000	0.000	0.000	0.000
166	A	196	GLY	0	-0.003	0.005	55.214	0.001	0.001	0.000	0.000	0.000	0.000
167	A	197	TYR	0	-0.082	-0.016	51.801	0.000	0.000	0.000	0.000	0.000	0.000
168	A	198	THR	0	0.050	0.015	56.616	0.000	0.000	0.000	0.000	0.000	0.000
169	A	199	PHE	0	0.025	-0.009	55.588	0.000	0.000	0.000	0.000	0.000	0.000
170	A	200	GLU	-1	-0.674	-0.804	56.923	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	201	SER	0	-0.064	-0.002	57.471	0.000	0.000	0.000	0.000	0.000	0.000
172	A	202	ILE	0	0.030	-0.013	51.786	0.000	0.000	0.000	0.000	0.000	0.000
173	A	203	ALA	0	-0.004	-0.008	53.522	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	204	GLN	0	0.008	0.003	55.477	0.000	0.000	0.000	0.000	0.000	0.000
175	A	205	LEU	0	-0.050	-0.008	51.917	0.000	0.000	0.000	0.000	0.000	0.000
176	A	206	LEU	0	-0.032	-0.028	48.799	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	207	ASP	-1	-0.745	-0.839	51.874	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	208	ILE	0	-0.055	-0.017	51.186	0.000	0.000	0.000	0.000	0.000	0.000
179	A	209	THR	0	0.004	-0.021	46.929	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	210	LEU	0	-0.088	-0.045	46.256	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	211	PRO	0	0.032	0.039	49.101	0.000	0.000	0.000	0.000	0.000	0.000
182	A	212	VAL	0	-0.007	-0.020	50.747	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	213	GLY	0	0.057	0.034	53.097	0.001	0.001	0.000	0.000	0.000	0.000
184	A	214	PRO	0	-0.028	-0.009	55.117	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	215	PRO	0	-0.048	-0.036	55.353	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	216	GLY	0	-0.060	-0.031	55.694	0.001	0.001	0.000	0.000	0.000	0.000
187	A	217	GLU	-1	-0.956	-0.956	56.232	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	218	ASP	-1	-0.880	-0.945	58.057	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	219	ASP	-1	-0.966	-0.985	60.937	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	220	LYS	1	0.871	0.928	62.712	0.019	0.019	0.000	0.000	0.000	0.000
191	A	221	PRO	0	0.042	0.036	60.546	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	222	TRP	0	0.072	0.022	53.359	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	223	VAL	0	-0.068	-0.023	59.134	0.001	0.001	0.000	0.000	0.000	0.000
194	A	224	PRO	0	0.056	0.004	59.790	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	225	LEU	0	0.025	0.037	55.815	0.000	0.000	0.000	0.000	0.000	0.000
196	A	226	THR	0	-0.073	-0.089	59.958	0.001	0.001	0.000	0.000	0.000	0.000
197	A	227	ARG	1	0.921	0.972	60.598	0.021	0.021	0.000	0.000	0.000	0.000
198	A	228	VAL	0	-0.046	-0.005	58.765	0.000	0.000	0.000	0.000	0.000	0.000
199	A	229	PRO	0	0.101	0.018	54.227	0.000	0.000	0.000	0.000	0.000	0.000
200	A	230	SER	0	-0.001	0.012	56.207	0.000	0.000	0.000	0.000	0.000	0.000
201	A	231	ARG	1	0.919	0.960	57.744	0.020	0.020	0.000	0.000	0.000	0.000
202	A	232	MET	0	-0.055	-0.023	55.799	0.001	0.001	0.000	0.000	0.000	0.000
203	A	233	LEU	0	0.010	0.015	54.284	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	234	VAL	0	-0.012	-0.011	58.288	0.001	0.001	0.000	0.000	0.000	0.000
205	A	235	LEU	0	-0.002	0.000	60.787	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	236	THR	0	-0.002	0.003	63.018	0.001	0.001	0.000	0.000	0.000	0.000
207	A	237	GLY	0	0.018	0.007	64.199	0.001	0.001	0.000	0.000	0.000	0.000
208	A	238	ASP	-1	-0.901	-0.938	64.496	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	239	VAL	0	-0.093	-0.040	62.454	0.000	0.000	0.000	0.000	0.000	0.000
210	A	240	ASP	-1	-0.945	-0.991	64.419	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	241	GLY	0	-0.092	-0.038	67.058	0.000	0.000	0.000	0.000	0.000	0.000
212	A	242	ASP	-1	-0.921	-0.966	64.027	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	243	PHE	0	-0.071	-0.054	59.771	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	244	GLU	-1	-0.959	-0.962	61.031	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	245	VAL	0	0.017	0.001	57.184	0.000	0.000	0.000	0.000	0.000	0.000
216	A	246	GLU	-1	-0.898	-0.939	58.101	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	247	ASP	-1	-0.874	-0.950	52.690	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	248	TYR	0	-0.057	-0.033	54.778	0.000	0.000	0.000	0.000	0.000	0.000
219	A	249	LEU	0	-0.093	-0.053	51.297	0.000	0.000	0.000	0.000	0.000	0.000
220	A	250	PRO	0	-0.028	-0.023	48.376	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	251	LYS	1	1.003	1.028	40.443	0.045	0.045	0.000	0.000	0.000	0.000
222	A	252	ILE	0	0.030	-0.001	43.260	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	253	ASN	0	0.005	0.004	36.073	0.000	0.000	0.000	0.000	0.000	0.000
224	A	254	LEU	0	0.107	0.045	40.435	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	255	LYS	1	0.992	0.996	34.316	0.063	0.063	0.000	0.000	0.000	0.000
226	A	256	SER	0	-0.102	-0.048	35.962	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	257	SER	0	0.017	-0.011	35.252	0.001	0.001	0.000	0.000	0.000	0.000
228	A	258	SER	0	-0.017	-0.008	37.818	0.001	0.001	0.000	0.000	0.000	0.000
229	A	259	GLY	0	0.060	0.010	40.289	0.001	0.001	0.000	0.000	0.000	0.000
230	A	260	LEU	0	-0.073	-0.038	41.238	0.000	0.000	0.000	0.000	0.000	0.000
231	A	261	PRO	0	0.044	0.032	42.819	0.000	0.000	0.000	0.000	0.000	0.000
232	A	262	TYR	0	0.004	-0.028	43.660	0.000	0.000	0.000	0.000	0.000	0.000
233	A	263	VAL	0	-0.001	-0.009	37.755	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	264	GLY	0	-0.062	-0.034	37.115	0.001	0.001	0.000	0.000	0.000	0.000
235	A	265	ARG	1	0.974	1.009	38.200	0.034	0.034	0.000	0.000	0.000	0.000
236	A	266	THR	0	-0.043	-0.030	37.357	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	267	LYS	1	0.911	0.946	39.925	0.046	0.046	0.000	0.000	0.000	0.000
238	A	268	GLY	0	-0.002	0.001	41.672	0.002	0.002	0.000	0.000	0.000	0.000
239	A	269	GLU	-1	-0.930	-0.946	40.585	-0.044	-0.044	0.000	0.000	0.000	0.000
240	A	270	THR	0	-0.043	-0.002	44.177	0.001	0.001	0.000	0.000	0.000	0.000
241	A	271	ILE	0	0.078	0.029	46.291	0.001	0.001	0.000	0.000	0.000	0.000
242	A	272	GLY	0	0.081	0.034	48.412	0.001	0.001	0.000	0.000	0.000	0.000
243	A	273	GLU	-1	-0.819	-0.910	48.352	-0.030	-0.030	0.000	0.000	0.000	0.000
244	A	274	MET	0	-0.065	-0.007	47.261	0.000	0.000	0.000	0.000	0.000	0.000
245	A	275	ILE	0	0.020	0.008	49.655	0.001	0.001	0.000	0.000	0.000	0.000
246	A	276	ALA	0	0.018	0.006	52.947	0.001	0.001	0.000	0.000	0.000	0.000
247	A	277	ILE	0	0.001	0.000	49.878	0.001	0.001	0.000	0.000	0.000	0.000
248	A	278	SER	0	-0.006	-0.002	51.699	0.001	0.001	0.000	0.000	0.000	0.000
249	A	279	ASN	0	0.028	-0.017	54.093	0.001	0.001	0.000	0.000	0.000	0.000
250	A	280	GLN	0	-0.068	-0.041	56.978	0.001	0.001	0.000	0.000	0.000	0.000
251	A	281	PHE	0	0.043	0.017	55.027	0.001	0.001	0.000	0.000	0.000	0.000
252	A	282	LEU	0	0.017	-0.016	55.974	0.001	0.001	0.000	0.000	0.000	0.000
253	A	283	ARG	1	0.936	0.963	58.871	0.021	0.021	0.000	0.000	0.000	0.000
254	A	284	GLU	-1	-0.804	-0.879	60.015	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	285	LEU	0	0.025	0.020	58.107	0.001	0.001	0.000	0.000	0.000	0.000
256	A	286	SER	0	-0.041	-0.027	61.420	0.001	0.001	0.000	0.000	0.000	0.000
257	A	287	THR	0	-0.011	-0.005	64.261	0.001	0.001	0.000	0.000	0.000	0.000
258	A	288	LEU	0	-0.034	-0.029	62.067	0.001	0.001	0.000	0.000	0.000	0.000
259	A	289	LEU	0	-0.032	-0.011	62.350	0.001	0.001	0.000	0.000	0.000	0.000
260	A	290	LYS	1	0.898	0.960	66.354	0.016	0.016	0.000	0.000	0.000	0.000
261	A	291	GLN	0	-0.034	-0.005	67.360	0.001	0.001	0.000	0.000	0.000	0.000
262	A	292	GLY	0	0.042	0.037	70.932	0.000	0.000	0.000	0.000	0.000	0.000
263	A	293	ALA	0	-0.013	-0.021	73.995	0.000	0.000	0.000	0.000	0.000	0.000
264	A	294	GLY	0	-0.007	0.002	75.705	0.000	0.000	0.000	0.000	0.000	0.000
265	A	295	THR	0	0.021	0.010	73.549	0.000	0.000	0.000	0.000	0.000	0.000
266	A	296	LYS	1	0.970	0.985	75.067	0.011	0.011	0.000	0.000	0.000	0.000
267	A	297	GLY	0	0.029	0.012	71.746	0.000	0.000	0.000	0.000	0.000	0.000
268	A	298	SER	0	-0.011	-0.009	68.238	0.000	0.000	0.000	0.000	0.000	0.000
269	A	299	ASN	0	0.063	0.001	68.463	0.000	0.000	0.000	0.000	0.000	0.000
270	A	300	LYS	1	0.934	0.980	63.438	0.014	0.014	0.000	0.000	0.000	0.000
271	A	301	LYS	1	0.974	0.974	63.687	0.013	0.013	0.000	0.000	0.000	0.000
272	A	302	LYS	1	0.898	0.976	63.176	0.013	0.013	0.000	0.000	0.000	0.000
273	A	303	LEU	0	0.028	0.022	60.874	0.000	0.000	0.000	0.000	0.000	0.000
274	A	304	LEU	0	-0.019	-0.026	58.975	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	305	SER	0	0.009	0.002	58.329	0.000	0.000	0.000	0.000	0.000	0.000
276	A	306	MET	0	0.031	0.046	58.247	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	307	LEU	0	-0.009	-0.023	55.308	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	308	SER	0	-0.052	-0.028	54.154	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	309	ASP	-1	-0.871	-0.928	53.598	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	310	TYR	0	-0.077	-0.039	52.555	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	311	TRP	0	0.054	0.020	45.258	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	312	TYR	0	0.019	0.023	46.665	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	313	LEU	0	-0.014	-0.016	46.143	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	314	SER	0	-0.070	-0.027	46.484	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	315	CYS	0	-0.071	-0.014	42.483	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	316	GLY	0	0.071	0.040	39.956	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	317	LEU	0	-0.028	-0.002	36.266	0.000	0.000	0.000	0.000	0.000	0.000
288	A	318	LEU	0	-0.002	0.004	32.317	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	319	PHE	0	0.023	0.006	29.519	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	320	PRO	0	-0.042	0.001	26.311	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	321	LYS	1	0.935	0.963	27.007	0.078	0.078	0.000	0.000	0.000	0.000
292	A	322	ALA	0	-0.020	0.010	23.544	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	323	GLU	-1	-0.860	-0.929	22.399	-0.093	-0.093	0.000	0.000	0.000	0.000
294	A	324	ARG	1	0.812	0.885	17.894	0.154	0.154	0.000	0.000	0.000	0.000
295	A	325	TYR	0	-0.107	-0.068	18.513	0.012	0.012	0.000	0.000	0.000	0.000
296	A	326	ASP	-1	-0.755	-0.884	15.793	-0.176	-0.176	0.000	0.000	0.000	0.000
297	A	327	LYS	1	0.815	0.886	8.868	0.409	0.409	0.000	0.000	0.000	0.000
298	A	328	SER	0	-0.045	-0.020	14.127	0.019	0.019	0.000	0.000	0.000	0.000
299	A	329	THR	0	0.026	0.000	15.738	0.021	0.021	0.000	0.000	0.000	0.000
300	A	330	TRP	0	-0.024	-0.001	16.587	0.006	0.006	0.000	0.000	0.000	0.000
301	A	331	LEU	0	-0.024	-0.016	18.679	0.006	0.006	0.000	0.000	0.000	0.000
302	A	332	THR	0	0.029	0.011	21.323	0.004	0.004	0.000	0.000	0.000	0.000
303	A	333	LYS	1	0.939	0.969	22.481	0.090	0.090	0.000	0.000	0.000	0.000
304	A	334	THR	0	0.010	0.020	22.702	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	335	ARG	1	0.905	0.945	23.911	0.094	0.094	0.000	0.000	0.000	0.000
306	A	336	ASN	0	0.021	0.002	27.674	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	337	ILE	0	0.003	0.009	30.692	0.000	0.000	0.000	0.000	0.000	0.000
308	A	338	TRP	0	-0.053	-0.009	33.262	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	339	SER	0	-0.050	-0.042	35.937	0.001	0.001	0.000	0.000	0.000	0.000
310	A	340	ALA	0	0.060	0.022	37.740	0.001	0.001	0.000	0.000	0.000	0.000
311	A	341	PRO	0	-0.047	-0.005	41.514	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	342	SER	0	0.042	-0.002	43.764	0.000	0.000	0.000	0.000	0.000	0.000
313	A	343	PRO	0	0.016	0.026	45.301	0.000	0.000	0.000	0.000	0.000	0.000
314	A	344	THR	0	0.012	-0.014	46.153	0.001	0.001	0.000	0.000	0.000	0.000
315	A	345	HIS	0	-0.023	-0.012	41.653	0.001	0.001	0.000	0.000	0.000	0.000
316	A	346	LEU	0	0.029	0.016	45.879	0.000	0.000	0.000	0.000	0.000	0.000
317	A	347	MET	0	0.007	-0.003	48.614	0.001	0.001	0.000	0.000	0.000	0.000
318	A	348	ILE	0	-0.009	-0.017	46.788	0.001	0.001	0.000	0.000	0.000	0.000
319	A	349	SER	0	-0.027	-0.015	46.394	0.000	0.000	0.000	0.000	0.000	0.000
320	A	350	MET	0	-0.011	-0.005	48.604	0.000	0.000	0.000	0.000	0.000	0.000
321	A	351	ILE	0	-0.017	0.011	51.610	0.001	0.001	0.000	0.000	0.000	0.000
322	A	352	THR	0	0.019	-0.004	47.140	0.000	0.000	0.000	0.000	0.000	0.000
323	A	353	TRP	0	0.030	0.038	45.853	0.000	0.000	0.000	0.000	0.000	0.000
324	A	354	PRO	0	0.054	0.042	48.780	0.000	0.000	0.000	0.000	0.000	0.000
325	A	355	VAL	0	0.069	0.050	51.703	0.000	0.000	0.000	0.000	0.000	0.000
326	A	356	MET	0	-0.023	-0.017	46.315	0.000	0.000	0.000	0.000	0.000	0.000
327	A	357	SER	0	-0.142	-0.078	47.295	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	358	ASN	0	0.080	0.042	48.298	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	359	SER	0	0.031	0.040	49.682	0.002	0.002	0.000	0.000	0.000	0.000
330	A	360	PRO	0	-0.070	-0.024	47.403	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	361	ASN	0	-0.049	-0.026	48.411	0.001	0.001	0.000	0.000	0.000	0.000
332	A	362	ASN	0	-0.044	-0.039	44.770	0.000	0.000	0.000	0.000	0.000	0.000
333	A	363	VAL	0	0.072	0.026	43.981	0.001	0.001	0.000	0.000	0.000	0.000
334	A	364	LEU	0	-0.118	-0.053	43.206	0.001	0.001	0.000	0.000	0.000	0.000
335	A	365	ASN	0	-0.023	-0.022	47.474	0.001	0.001	0.000	0.000	0.000	0.000
336	A	366	ILE	0	0.016	0.012	50.611	0.001	0.001	0.000	0.000	0.000	0.000
337	A	367	GLU	-1	-0.902	-0.946	51.389	-0.016	-0.016	0.000	0.000	0.000	0.000
338	A	368	GLY	0	0.014	0.006	51.825	0.000	0.000	0.000	0.000	0.000	0.000
339	A	369	CYS	0	-0.082	-0.017	49.363	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	370	PRO	0	0.004	0.012	45.833	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	371	SER	0	0.023	0.017	44.481	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	372	LEU	0	0.037	0.015	38.724	0.000	0.000	0.000	0.000	0.000	0.000
343	A	373	TYR	0	-0.022	-0.010	41.305	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	374	LYS	1	0.918	0.954	41.600	0.033	0.033	0.000	0.000	0.000	0.000
345	A	375	PHE	0	-0.028	-0.007	37.205	0.000	0.000	0.000	0.000	0.000	0.000
346	A	376	ASN	0	0.034	0.006	37.890	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	377	PRO	0	0.011	0.007	34.580	0.003	0.003	0.000	0.000	0.000	0.000
348	A	378	PHE	0	0.041	0.020	32.864	0.001	0.001	0.000	0.000	0.000	0.000
349	A	379	ARG	1	0.980	0.992	38.641	0.039	0.039	0.000	0.000	0.000	0.000
350	A	380	GLY	0	0.026	0.016	41.198	0.002	0.002	0.000	0.000	0.000	0.000
351	A	381	GLY	0	-0.027	-0.004	40.978	0.002	0.002	0.000	0.000	0.000	0.000
352	A	382	LEU	0	0.002	-0.002	35.004	0.001	0.001	0.000	0.000	0.000	0.000
353	A	383	ASN	0	-0.003	0.001	38.979	0.002	0.002	0.000	0.000	0.000	0.000
354	A	384	ARG	1	0.956	0.987	41.178	0.029	0.029	0.000	0.000	0.000	0.000
355	A	385	ILE	0	0.022	0.029	39.324	0.002	0.002	0.000	0.000	0.000	0.000
356	A	386	VAL	0	0.007	-0.003	37.892	0.001	0.001	0.000	0.000	0.000	0.000
357	A	387	GLU	-1	-0.899	-0.955	40.597	-0.019	-0.019	0.000	0.000	0.000	0.000
358	A	388	TRP	0	0.017	0.011	41.839	0.001	0.001	0.000	0.000	0.000	0.000
359	A	389	ILE	0	-0.037	-0.024	38.384	0.001	0.001	0.000	0.000	0.000	0.000
360	A	390	LEU	0	-0.053	-0.033	41.431	0.002	0.002	0.000	0.000	0.000	0.000
361	A	391	ALA	0	0.015	0.033	43.961	0.002	0.002	0.000	0.000	0.000	0.000
362	A	392	PRO	0	-0.020	-0.021	46.585	0.000	0.000	0.000	0.000	0.000	0.000
363	A	393	GLU	-1	-0.875	-0.934	48.677	-0.014	-0.014	0.000	0.000	0.000	0.000
364	A	394	GLU	-1	-0.849	-0.930	45.119	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	395	PRO	0	-0.035	-0.017	45.742	0.001	0.001	0.000	0.000	0.000	0.000
366	A	396	LYS	1	0.765	0.912	44.049	0.018	0.018	0.000	0.000	0.000	0.000
367	A	397	ALA	0	-0.026	-0.031	43.092	0.000	0.000	0.000	0.000	0.000	0.000
368	A	398	LEU	0	0.005	0.013	40.304	0.000	0.000	0.000	0.000	0.000	0.000
369	A	399	VAL	0	-0.025	-0.024	41.110	0.000	0.000	0.000	0.000	0.000	0.000
370	A	400	TYR	0	-0.007	-0.020	37.062	0.000	0.000	0.000	0.000	0.000	0.000
371	A	401	ALA	0	0.029	0.016	38.199	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	402	ASP	-1	-0.925	-0.942	34.939	-0.044	-0.044	0.000	0.000	0.000	0.000
373	A	403	ASN	0	-0.016	0.005	33.401	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	404	ILE	0	0.013	-0.006	36.931	0.002	0.002	0.000	0.000	0.000	0.000
375	A	405	TYR	0	0.023	0.023	33.627	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	406	ILE	0	0.007	0.008	38.653	0.002	0.002	0.000	0.000	0.000	0.000
377	A	407	VAL	0	0.011	0.019	39.393	0.000	0.000	0.000	0.000	0.000	0.000
378	A	408	HIS	0	0.030	0.000	41.166	0.001	0.001	0.000	0.000	0.000	0.000
379	A	409	SER	0	0.015	-0.006	41.585	0.001	0.001	0.000	0.000	0.000	0.000
380	A	410	ASN	0	-0.011	0.005	41.026	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	411	THR	0	0.012	0.019	36.364	0.001	0.001	0.000	0.000	0.000	0.000
382	A	412	TRP	0	-0.060	-0.033	33.549	0.001	0.001	0.000	0.000	0.000	0.000
383	A	413	TYR	0	-0.037	-0.042	35.095	0.000	0.000	0.000	0.000	0.000	0.000
384	A	414	SER	0	0.000	0.008	31.790	0.000	0.000	0.000	0.000	0.000	0.000
385	A	415	ILE	0	-0.016	-0.031	33.390	0.000	0.000	0.000	0.000	0.000	0.000
386	A	416	ASP	-1	-0.848	-0.915	31.368	-0.050	-0.050	0.000	0.000	0.000	0.000
387	A	417	LEU	0	0.016	0.017	34.675	0.002	0.002	0.000	0.000	0.000	0.000
388	A	418	GLU	-1	-0.970	-1.011	33.035	-0.036	-0.036	0.000	0.000	0.000	0.000
389	A	419	LYS	1	0.829	0.902	29.712	0.046	0.046	0.000	0.000	0.000	0.000
390	A	420	GLY	0	0.110	0.053	34.241	0.002	0.002	0.000	0.000	0.000	0.000
391	A	421	GLU	-1	-0.794	-0.886	35.604	-0.044	-0.044	0.000	0.000	0.000	0.000
392	A	422	ALA	0	-0.049	-0.016	36.779	0.002	0.002	0.000	0.000	0.000	0.000
393	A	423	ASN	0	0.067	0.039	38.169	0.004	0.004	0.000	0.000	0.000	0.000
394	A	424	CYS	0	-0.086	-0.019	41.313	0.002	0.002	0.000	0.000	0.000	0.000
395	A	425	THR	0	0.071	0.032	43.598	0.000	0.000	0.000	0.000	0.000	0.000
396	A	426	ARG	1	0.923	0.939	46.878	0.021	0.021	0.000	0.000	0.000	0.000
397	A	427	GLN	0	0.056	0.013	49.130	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	428	HIS	0	0.003	0.025	47.326	0.000	0.000	0.000	0.000	0.000	0.000
399	A	429	MET	0	0.009	0.023	45.468	0.000	0.000	0.000	0.000	0.000	0.000
400	A	430	GLN	0	-0.075	-0.043	48.993	0.000	0.000	0.000	0.000	0.000	0.000
401	A	431	ALA	0	0.003	-0.001	51.858	0.000	0.000	0.000	0.000	0.000	0.000
402	A	432	ALA	0	0.004	0.007	48.983	0.000	0.000	0.000	0.000	0.000	0.000
403	A	433	MET	0	-0.047	-0.026	49.490	0.000	0.000	0.000	0.000	0.000	0.000
404	A	434	TYR	0	0.011	-0.016	53.090	0.000	0.000	0.000	0.000	0.000	0.000
405	A	435	TYR	0	-0.033	-0.018	51.705	0.001	0.001	0.000	0.000	0.000	0.000
406	A	436	ILE	0	0.034	0.007	50.405	0.000	0.000	0.000	0.000	0.000	0.000
407	A	437	LEU	0	-0.053	-0.015	53.994	0.000	0.000	0.000	0.000	0.000	0.000
408	A	438	THR	0	-0.054	-0.025	57.343	0.000	0.000	0.000	0.000	0.000	0.000
409	A	439	ARG	1	0.739	0.828	55.989	0.018	0.018	0.000	0.000	0.000	0.000
410	A	440	GLY	0	0.031	0.026	55.842	0.000	0.000	0.000	0.000	0.000	0.000
411	A	441	TRP	0	-0.079	-0.053	54.471	0.000	0.000	0.000	0.000	0.000	0.000
412	A	442	SER	0	0.001	-0.028	59.387	0.001	0.001	0.000	0.000	0.000	0.000
413	A	443	ASP	-1	-0.894	-0.924	62.551	-0.016	-0.016	0.000	0.000	0.000	0.000
414	A	444	ASN	0	0.017	-0.001	65.044	0.001	0.001	0.000	0.000	0.000	0.000
415	A	445	GLY	0	0.021	0.025	65.246	0.001	0.001	0.000	0.000	0.000	0.000
416	A	446	ASP	-1	-0.897	-0.951	66.409	-0.014	-0.014	0.000	0.000	0.000	0.000
417	A	447	PRO	0	-0.060	-0.036	64.068	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	448	MET	0	0.025	0.033	61.816	0.000	0.000	0.000	0.000	0.000	0.000
419	A	449	PHE	0	0.001	-0.013	60.552	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	450	ASN	0	-0.029	0.039	62.573	0.000	0.000	0.000	0.000	0.000	0.000
421	A	451	GLN	0	0.071	-0.008	62.757	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	452	THR	0	-0.027	0.000	60.073	0.000	0.000	0.000	0.000	0.000	0.000
423	A	453	TRP	0	0.040	0.001	54.254	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	454	ALA	0	0.011	0.032	57.917	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	455	THR	0	-0.017	-0.016	58.761	0.000	0.000	0.000	0.000	0.000	0.000
426	A	456	PHE	0	0.016	-0.012	51.222	0.000	0.000	0.000	0.000	0.000	0.000
427	A	457	ALA	0	0.048	0.022	53.908	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	458	MET	0	-0.017	0.010	53.877	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	459	ASN	0	-0.023	-0.029	55.374	0.000	0.000	0.000	0.000	0.000	0.000
430	A	460	ILE	0	-0.023	0.016	52.939	0.000	0.000	0.000	0.000	0.000	0.000
431	A	461	ALA	0	0.020	0.001	50.213	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	462	PRO	0	-0.005	-0.016	48.966	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	463	ALA	0	-0.014	-0.014	48.395	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	464	LEU	0	-0.028	-0.004	47.921	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	465	VAL	0	-0.001	-0.004	43.729	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	466	VAL	0	-0.002	-0.003	43.416	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	467	ASP	-1	-0.892	-0.948	43.628	-0.024	-0.024	0.000	0.000	0.000	0.000
438	A	468	SER	0	0.022	0.033	44.218	0.001	0.001	0.000	0.000	0.000	0.000
439	A	469	SER	0	-0.027	-0.040	42.063	0.001	0.001	0.000	0.000	0.000	0.000
440	A	470	CYS	0	-0.056	-0.033	37.567	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	471	LEU	0	0.030	0.012	38.316	0.001	0.001	0.000	0.000	0.000	0.000
442	A	472	ILE	0	-0.026	-0.018	31.302	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	473	MET	0	-0.057	-0.013	30.643	0.003	0.003	0.000	0.000	0.000	0.000
444	A	474	ASN	0	0.041	0.018	35.289	0.000	0.000	0.000	0.000	0.000	0.000
445	A	475	LEU	0	-0.030	-0.004	36.016	0.002	0.002	0.000	0.000	0.000	0.000
446	A	476	GLN	0	0.039	0.029	39.111	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	477	ILE	0	-0.028	-0.009	37.167	0.002	0.002	0.000	0.000	0.000	0.000
448	A	478	LYS	1	0.949	1.000	40.241	0.025	0.025	0.000	0.000	0.000	0.000
449	A	479	THR	0	-0.026	-0.006	39.014	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	480	TYR	0	0.006	-0.001	38.928	0.002	0.002	0.000	0.000	0.000	0.000
451	A	481	GLY	0	0.094	0.064	39.483	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	482	GLN	0	-0.014	0.007	40.190	0.001	0.001	0.000	0.000	0.000	0.000
453	A	483	GLY	0	0.044	0.003	38.879	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	484	SER	0	-0.097	-0.060	35.023	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	485	GLY	0	0.046	0.014	36.186	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	486	ASN	0	0.003	0.000	38.019	0.001	0.001	0.000	0.000	0.000	0.000
457	A	487	ALA	0	0.031	0.001	41.796	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	488	ALA	0	0.023	0.021	43.822	0.000	0.000	0.000	0.000	0.000	0.000
459	A	489	THR	0	-0.085	-0.037	38.155	0.001	0.001	0.000	0.000	0.000	0.000
460	A	490	PHE	0	0.062	0.025	39.492	0.001	0.001	0.000	0.000	0.000	0.000
461	A	491	ILE	0	0.071	0.031	41.279	0.001	0.001	0.000	0.000	0.000	0.000
462	A	492	ASN	0	0.016	-0.006	43.515	0.003	0.003	0.000	0.000	0.000	0.000
463	A	493	ASN	0	0.032	0.008	37.836	0.003	0.003	0.000	0.000	0.000	0.000
464	A	494	HIS	0	0.036	0.037	41.728	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	495	LEU	0	-0.041	0.005	43.455	0.002	0.002	0.000	0.000	0.000	0.000
466	A	496	LEU	0	-0.007	-0.016	41.592	0.001	0.001	0.000	0.000	0.000	0.000
467	A	497	SER	0	0.021	-0.042	40.893	0.001	0.001	0.000	0.000	0.000	0.000
468	A	498	THR	0	-0.016	-0.031	43.266	0.001	0.001	0.000	0.000	0.000	0.000
469	A	499	LEU	0	-0.009	-0.001	46.789	0.001	0.001	0.000	0.000	0.000	0.000
470	A	500	VAL	0	0.016	0.002	42.412	0.001	0.001	0.000	0.000	0.000	0.000
471	A	501	LEU	0	-0.017	-0.007	43.724	0.001	0.001	0.000	0.000	0.000	0.000
472	A	502	ASP	-1	-0.782	-0.859	46.694	-0.015	-0.015	0.000	0.000	0.000	0.000
473	A	503	GLN	0	-0.035	-0.044	47.976	0.002	0.002	0.000	0.000	0.000	0.000
474	A	504	TRP	0	-0.015	-0.003	44.988	0.001	0.001	0.000	0.000	0.000	0.000
475	A	505	ASN	0	-0.002	-0.016	47.942	0.001	0.001	0.000	0.000	0.000	0.000
476	A	506	LEU	0	-0.015	-0.004	50.979	0.001	0.001	0.000	0.000	0.000	0.000
477	A	507	MET	0	-0.098	-0.016	48.822	0.001	0.001	0.000	0.000	0.000	0.000
478	A	508	ARG	1	0.898	0.935	51.280	0.009	0.009	0.000	0.000	0.000	0.000
479	A	509	GLN	0	-0.012	-0.011	47.604	0.001	0.001	0.000	0.000	0.000	0.000
480	A	510	PRO	0	0.054	0.039	45.540	0.000	0.000	0.000	0.000	0.000	0.000
481	A	511	ARG	1	0.985	1.008	39.741	0.008	0.008	0.000	0.000	0.000	0.000
482	A	512	PRO	0	0.048	0.035	38.617	0.001	0.001	0.000	0.000	0.000	0.000
483	A	513	ASP	-1	-0.843	-0.922	36.831	-0.014	-0.014	0.000	0.000	0.000	0.000
484	A	514	SER	0	-0.090	-0.061	38.843	0.002	0.002	0.000	0.000	0.000	0.000
485	A	515	GLU	-1	-0.883	-0.956	42.093	-0.007	-0.007	0.000	0.000	0.000	0.000
486	A	516	GLU	-1	-0.942	-0.971	43.514	-0.009	-0.009	0.000	0.000	0.000	0.000
487	A	517	PHE	0	0.034	0.051	40.356	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	518	LYS	1	0.928	0.961	36.540	0.020	0.020	0.000	0.000	0.000	0.000
489	A	519	SER	0	-0.062	-0.053	42.054	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	520	ILE	0	-0.009	-0.010	44.147	0.000	0.000	0.000	0.000	0.000	0.000
491	A	521	GLU	-1	-0.790	-0.893	38.738	-0.022	-0.022	0.000	0.000	0.000	0.000
492	A	522	ASP	-1	-0.884	-0.932	43.560	-0.014	-0.014	0.000	0.000	0.000	0.000
493	A	523	LYS	1	0.868	0.931	46.253	0.013	0.013	0.000	0.000	0.000	0.000
494	A	524	LEU	0	-0.028	-0.017	46.022	0.000	0.000	0.000	0.000	0.000	0.000
495	A	525	GLY	0	-0.022	0.002	45.269	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	526	ILE	0	-0.041	-0.011	41.092	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	527	ASN	0	0.030	0.021	37.435	0.002	0.002	0.000	0.000	0.000	0.000
498	A	528	PHE	0	0.001	-0.009	36.567	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	529	LYS	1	0.853	0.920	29.434	0.045	0.045	0.000	0.000	0.000	0.000
500	A	530	ILE	0	0.036	0.034	32.525	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	531	GLU	-1	-0.892	-0.916	27.318	-0.055	-0.055	0.000	0.000	0.000	0.000
502	A	532	ARG	1	0.804	0.889	25.850	0.057	0.057	0.000	0.000	0.000	0.000
503	A	533	SER	0	-0.008	-0.004	30.255	0.002	0.002	0.000	0.000	0.000	0.000
504	A	534	ILE	0	-0.035	-0.013	30.875	0.000	0.000	0.000	0.000	0.000	0.000
505	A	535	ASP	-1	-0.832	-0.916	33.218	-0.010	-0.010	0.000	0.000	0.000	0.000
506	A	536	ASP	-1	-0.872	-0.963	35.436	-0.009	-0.009	0.000	0.000	0.000	0.000
507	A	537	ILE	0	0.020	0.021	35.839	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	538	ARG	1	0.755	0.865	37.524	0.013	0.013	0.000	0.000	0.000	0.000
509	A	539	GLY	0	-0.007	0.005	39.551	0.000	0.000	0.000	0.000	0.000	0.000
510	A	540	LYS	1	0.892	0.929	32.209	0.013	0.013	0.000	0.000	0.000	0.000
511	A	541	LEU	0	0.034	0.016	35.776	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	542	ARG	1	0.960	0.994	37.465	0.011	0.011	0.000	0.000	0.000	0.000
513	A	543	GLN	0	-0.017	-0.007	34.393	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	544	LEU	0	-0.023	0.006	32.569	0.000	0.000	0.000	0.000	0.000	0.000
515	A	545	VAL	0	-0.018	-0.002	35.836	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	546	LEU	0	-0.069	-0.032	38.532	0.000	0.000	0.000	0.000	0.000	0.000
517	A	547	LEU	0	-0.027	-0.022	33.647	0.001	0.001	0.000	0.000	0.000	0.000
518	A	548	ALA	0	0.022	0.043	33.701	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	549	GLN	0	-0.069	-0.060	30.165	0.004	0.004	0.000	0.000	0.000	0.000
520	A	550	PRO	0	-0.029	-0.016	33.027	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	551	GLY	0	0.027	0.009	31.986	-0.003	-0.003	0.000	0.000	0.000	0.000
522	A	552	TYR	0	-0.002	-0.004	28.864	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	553	LEU	0	0.034	0.026	34.028	0.001	0.001	0.000	0.000	0.000	0.000
524	A	554	SER	0	0.016	0.019	35.457	0.003	0.003	0.000	0.000	0.000	0.000
525	A	555	GLY	0	0.008	-0.002	36.630	0.001	0.001	0.000	0.000	0.000	0.000
526	A	556	GLY	0	0.003	0.016	36.944	0.000	0.000	0.000	0.000	0.000	0.000
527	A	557	VAL	0	-0.044	-0.022	33.729	0.000	0.000	0.000	0.000	0.000	0.000
528	A	558	GLU	-1	-0.935	-0.982	28.107	-0.065	-0.065	0.000	0.000	0.000	0.000
529	A	559	PRO	0	-0.019	0.000	27.116	0.003	0.003	0.000	0.000	0.000	0.000
530	A	560	GLU	-1	-0.914	-0.955	26.620	-0.031	-0.031	0.000	0.000	0.000	0.000
531	A	561	GLN	0	-0.043	-0.047	25.716	0.003	0.003	0.000	0.000	0.000	0.000
532	A	562	SER	0	-0.037	-0.010	24.379	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	563	SER	0	0.031	0.041	26.435	0.009	0.009	0.000	0.000	0.000	0.000
534	A	564	PRO	0	0.032	0.024	28.653	-0.005	-0.005	0.000	0.000	0.000	0.000
535	A	565	THR	0	-0.024	-0.004	27.649	0.000	0.000	0.000	0.000	0.000	0.000
536	A	566	VAL	0	0.012	0.016	29.972	0.003	0.003	0.000	0.000	0.000	0.000
537	A	567	GLU	-1	-0.781	-0.883	25.594	-0.070	-0.070	0.000	0.000	0.000	0.000
538	A	568	LEU	0	0.007	-0.013	29.012	0.001	0.001	0.000	0.000	0.000	0.000
539	A	569	ASP	-1	-0.828	-0.909	28.892	-0.063	-0.063	0.000	0.000	0.000	0.000
540	A	570	LEU	0	-0.008	0.006	30.539	0.002	0.002	0.000	0.000	0.000	0.000
541	A	571	LEU	0	-0.044	-0.028	33.305	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	572	GLY	0	-0.017	0.000	29.222	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	573	TRP	0	-0.061	-0.031	29.069	-0.007	-0.007	0.000	0.000	0.000	0.000
544	A	574	SER	0	0.003	-0.016	27.720	0.004	0.004	0.000	0.000	0.000	0.000
545	A	575	ALA	0	0.003	-0.005	30.829	0.000	0.000	0.000	0.000	0.000	0.000
546	A	576	THR	0	-0.017	-0.047	31.595	0.001	0.001	0.000	0.000	0.000	0.000
547	A	577	TYR	0	-0.003	0.010	33.595	0.001	0.001	0.000	0.000	0.000	0.000
548	A	578	SER	0	-0.055	-0.024	35.993	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	579	LYS	1	0.959	0.954	37.984	0.020	0.020	0.000	0.000	0.000	0.000
550	A	580	ASP	-1	-0.829	-0.908	39.211	-0.028	-0.028	0.000	0.000	0.000	0.000
551	A	581	LEU	0	-0.056	-0.030	40.199	0.001	0.001	0.000	0.000	0.000	0.000
552	A	582	GLY	0	0.011	0.014	42.142	0.001	0.001	0.000	0.000	0.000	0.000
553	A	583	ILE	0	-0.040	-0.008	40.642	0.001	0.001	0.000	0.000	0.000	0.000
554	A	584	TYR	0	-0.035	-0.052	36.952	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	585	VAL	0	-0.015	-0.007	34.385	0.000	0.000	0.000	0.000	0.000	0.000
556	A	586	PRO	0	0.001	-0.021	33.351	0.000	0.000	0.000	0.000	0.000	0.000
557	A	587	VAL	0	-0.047	-0.015	27.376	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	588	LEU	0	-0.037	-0.014	24.883	0.001	0.001	0.000	0.000	0.000	0.000
559	A	589	ASP	-1	-0.786	-0.890	24.319	-0.087	-0.087	0.000	0.000	0.000	0.000
560	A	590	LYS	1	0.980	0.978	19.955	0.066	0.066	0.000	0.000	0.000	0.000
561	A	591	GLU	-1	-0.938	-0.975	19.769	-0.115	-0.115	0.000	0.000	0.000	0.000
562	A	592	ARG	1	0.865	0.934	19.872	0.057	0.057	0.000	0.000	0.000	0.000
563	A	593	LEU	0	0.002	0.018	21.447	-0.014	-0.014	0.000	0.000	0.000	0.000
564	A	594	PHE	0	-0.001	-0.022	16.170	-0.019	-0.019	0.000	0.000	0.000	0.000
565	A	595	CYS	0	-0.060	-0.004	16.518	-0.041	-0.041	0.000	0.000	0.000	0.000
566	A	596	SER	0	-0.049	-0.046	17.385	-0.016	-0.016	0.000	0.000	0.000	0.000
567	A	597	ALA	0	-0.028	-0.008	17.469	-0.008	-0.008	0.000	0.000	0.000	0.000
568	A	598	ALA	0	-0.014	-0.001	13.169	-0.026	-0.026	0.000	0.000	0.000	0.000
569	A	599	TYR	0	-0.098	-0.076	10.776	-0.026	-0.026	0.000	0.000	0.000	0.000
570	A	600	PRO	0	0.039	0.036	16.438	0.032	0.032	0.000	0.000	0.000	0.000
571	A	601	LYS	1	0.956	0.993	19.508	0.108	0.108	0.000	0.000	0.000	0.000
572	A	602	GLY	0	-0.021	-0.006	22.076	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	612	VAL	0	0.058	0.020	31.975	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	613	GLY	0	0.009	0.014	29.110	-0.004	-0.004	0.000	0.000	0.000	0.000
575	A	614	ILE	0	0.067	0.020	28.565	-0.003	-0.003	0.000	0.000	0.000	0.000
576	A	615	GLU	-1	-0.926	-0.970	23.951	-0.106	-0.106	0.000	0.000	0.000	0.000
577	A	616	GLN	0	-0.067	-0.039	23.890	-0.017	-0.017	0.000	0.000	0.000	0.000
578	A	617	ALA	0	0.081	0.038	26.299	-0.003	-0.003	0.000	0.000	0.000	0.000
579	A	618	TYR	0	0.043	0.013	25.708	0.000	0.000	0.000	0.000	0.000	0.000
580	A	619	LYS	1	0.866	0.945	20.052	0.162	0.162	0.000	0.000	0.000	0.000
581	A	620	VAL	0	0.016	0.019	24.164	-0.006	-0.006	0.000	0.000	0.000	0.000
582	A	621	VAL	0	0.042	0.027	26.912	0.000	0.000	0.000	0.000	0.000	0.000
583	A	622	ARG	1	0.862	0.934	18.540	0.195	0.195	0.000	0.000	0.000	0.000
584	A	623	TYR	0	-0.064	-0.070	17.685	-0.003	-0.003	0.000	0.000	0.000	0.000
585	A	624	GLU	-1	-0.744	-0.863	23.738	-0.086	-0.086	0.000	0.000	0.000	0.000
586	A	625	ALA	0	0.006	0.007	26.682	0.005	0.005	0.000	0.000	0.000	0.000
587	A	626	LEU	0	-0.004	-0.001	20.432	0.001	0.001	0.000	0.000	0.000	0.000
588	A	627	ARG	1	0.809	0.910	24.705	0.090	0.090	0.000	0.000	0.000	0.000
589	A	628	LEU	0	0.036	0.014	26.311	0.005	0.005	0.000	0.000	0.000	0.000
590	A	629	VAL	0	-0.004	0.020	26.431	0.006	0.006	0.000	0.000	0.000	0.000
591	A	630	GLY	0	0.028	-0.007	27.027	0.003	0.003	0.000	0.000	0.000	0.000
592	A	631	GLY	0	0.000	-0.002	24.064	0.000	0.000	0.000	0.000	0.000	0.000
593	A	632	TRP	0	-0.030	-0.019	24.830	0.000	0.000	0.000	0.000	0.000	0.000
594	A	633	ASN	0	0.011	0.002	27.208	0.009	0.009	0.000	0.000	0.000	0.000
595	A	634	TYR	0	-0.014	-0.016	21.970	0.005	0.005	0.000	0.000	0.000	0.000
596	A	635	PRO	0	0.042	0.040	22.818	-0.011	-0.011	0.000	0.000	0.000	0.000
597	A	636	LEU	0	0.002	-0.006	16.811	-0.007	-0.007	0.000	0.000	0.000	0.000
598	A	637	LEU	0	0.003	-0.008	18.505	-0.014	-0.014	0.000	0.000	0.000	0.000
599	A	638	ASN	0	0.034	0.023	20.118	-0.006	-0.006	0.000	0.000	0.000	0.000
600	A	639	LYS	1	0.910	0.956	22.184	0.071	0.071	0.000	0.000	0.000	0.000
601	A	640	ALA	0	0.005	-0.006	18.134	-0.002	-0.002	0.000	0.000	0.000	0.000
602	A	641	CYS	0	-0.065	-0.025	20.189	-0.006	-0.006	0.000	0.000	0.000	0.000
603	A	642	LYS	1	0.969	0.996	21.948	0.079	0.079	0.000	0.000	0.000	0.000
604	A	643	ASN	0	-0.034	-0.014	21.852	0.016	0.016	0.000	0.000	0.000	0.000
605	A	644	ASN	0	-0.028	-0.021	17.296	0.011	0.011	0.000	0.000	0.000	0.000
606	A	645	ALA	0	0.007	0.004	21.766	0.003	0.003	0.000	0.000	0.000	0.000
607	A	646	GLY	0	0.023	0.002	25.024	0.007	0.007	0.000	0.000	0.000	0.000
608	A	647	ALA	0	-0.045	-0.023	23.700	0.007	0.007	0.000	0.000	0.000	0.000
609	A	648	ALA	0	-0.024	0.001	24.971	0.005	0.005	0.000	0.000	0.000	0.000
610	A	649	ARG	1	0.899	0.925	26.515	0.082	0.082	0.000	0.000	0.000	0.000
611	A	650	ARG	1	0.963	0.987	26.173	0.087	0.087	0.000	0.000	0.000	0.000
612	A	651	HIS	0	-0.036	-0.018	27.248	0.002	0.002	0.000	0.000	0.000	0.000
613	A	652	LEU	0	-0.025	-0.022	29.358	0.003	0.003	0.000	0.000	0.000	0.000
614	A	653	GLU	-1	-0.861	-0.905	31.644	-0.050	-0.050	0.000	0.000	0.000	0.000
615	A	654	ALA	0	-0.018	-0.004	32.338	0.004	0.004	0.000	0.000	0.000	0.000
616	A	655	LYS	1	0.806	0.877	30.699	0.068	0.068	0.000	0.000	0.000	0.000
617	A	656	GLY	0	0.013	0.017	34.770	0.001	0.001	0.000	0.000	0.000	0.000
618	A	657	PHE	0	-0.033	-0.004	33.306	0.001	0.001	0.000	0.000	0.000	0.000
619	A	658	PRO	0	0.094	0.063	35.834	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	659	LEU	0	-0.034	-0.042	31.538	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	660	ASP	-1	-0.926	-0.975	35.281	-0.054	-0.054	0.000	0.000	0.000	0.000
622	A	661	GLU	-1	-0.911	-0.953	38.015	-0.044	-0.044	0.000	0.000	0.000	0.000
623	A	662	PHE	0	-0.070	-0.033	30.917	-0.002	-0.002	0.000	0.000	0.000	0.000
624	A	663	LEU	0	-0.087	-0.063	31.609	-0.003	-0.003	0.000	0.000	0.000	0.000
625	A	664	ALA	0	0.018	0.023	35.404	0.000	0.000	0.000	0.000	0.000	0.000
626	A	665	GLU	-1	-0.839	-0.911	37.981	-0.048	-0.048	0.000	0.000	0.000	0.000
627	A	666	TRP	0	-0.047	-0.039	31.453	-0.006	-0.006	0.000	0.000	0.000	0.000
628	A	667	SER	0	-0.041	0.002	32.918	-0.006	-0.006	0.000	0.000	0.000	0.000
629	A	668	GLU	-1	-0.860	-0.939	33.730	-0.058	-0.058	0.000	0.000	0.000	0.000
630	A	669	LEU	0	-0.116	-0.056	30.671	-0.004	-0.004	0.000	0.000	0.000	0.000
631	A	670	SER	0	-0.013	-0.007	28.486	-0.010	-0.010	0.000	0.000	0.000	0.000
632	A	671	GLU	-1	-0.888	-0.942	23.483	-0.130	-0.130	0.000	0.000	0.000	0.000
633	A	672	PHE	0	0.011	-0.026	24.127	0.001	0.001	0.000	0.000	0.000	0.000
634	A	673	GLY	0	0.021	0.016	29.838	0.004	0.004	0.000	0.000	0.000	0.000
635	A	674	GLU	-1	-0.920	-0.961	33.112	-0.051	-0.051	0.000	0.000	0.000	0.000
636	A	675	ALA	0	-0.026	-0.007	33.237	0.004	0.004	0.000	0.000	0.000	0.000
637	A	676	PHE	0	-0.033	-0.043	31.513	0.002	0.002	0.000	0.000	0.000	0.000
638	A	677	GLU	-1	-0.897	-0.936	36.739	-0.050	-0.050	0.000	0.000	0.000	0.000
639	A	678	GLY	0	0.004	0.017	38.954	0.001	0.001	0.000	0.000	0.000	0.000
640	A	679	PHE	0	-0.118	-0.072	38.209	0.003	0.003	0.000	0.000	0.000	0.000
641	A	680	ASN	0	0.004	0.028	41.331	0.000	0.000	0.000	0.000	0.000	0.000
642	A	681	ILE	0	0.035	0.018	35.950	0.001	0.001	0.000	0.000	0.000	0.000
643	A	682	LYS	1	1.006	0.993	37.074	0.046	0.046	0.000	0.000	0.000	0.000
644	A	683	LEU	0	0.002	0.014	30.040	-0.001	-0.001	0.000	0.000	0.000	0.000
645	A	684	THR	0	-0.049	-0.035	32.615	-0.003	-0.003	0.000	0.000	0.000	0.000
646	A	685	VAL	0	0.004	0.014	29.315	0.002	0.002	0.000	0.000	0.000	0.000
647	A	686	THR	0	-0.014	-0.009	32.000	-0.002	-0.002	0.000	0.000	0.000	0.000
648	A	687	SER	0	0.028	0.005	34.435	0.000	0.000	0.000	0.000	0.000	0.000
649	A	688	GLU	-1	-0.859	-0.911	36.503	-0.039	-0.039	0.000	0.000	0.000	0.000
650	A	689	SER	0	-0.017	-0.016	34.789	0.001	0.001	0.000	0.000	0.000	0.000
651	A	690	LEU	0	0.033	0.007	31.846	0.000	0.000	0.000	0.000	0.000	0.000
652	A	691	ALA	0	0.025	0.017	36.252	0.001	0.001	0.000	0.000	0.000	0.000
653	A	692	GLU	-1	-0.978	-0.995	39.704	-0.033	-0.033	0.000	0.000	0.000	0.000
654	A	693	LEU	0	-0.063	-0.020	34.753	0.001	0.001	0.000	0.000	0.000	0.000
655	A	694	ASN	0	-0.004	-0.037	35.789	0.000	0.000	0.000	0.000	0.000	0.000
656	A	695	LYS	1	1.003	1.020	39.905	0.030	0.030	0.000	0.000	0.000	0.000
657	A	696	PRO	0	-0.029	-0.024	43.549	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	697	VAL	0	-0.017	0.003	45.557	0.001	0.001	0.000	0.000	0.000	0.000
659	A	698	PRO	0	-0.027	-0.019	47.523	0.000	0.000	0.000	0.000	0.000	0.000
660	A	699	PRO	0	0.012	0.007	48.030	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	700	LYS	1	0.959	0.983	45.889	0.033	0.033	0.000	0.000	0.000	0.000
662	A	701	PRO	0	0.054	0.021	50.439	0.000	0.000	0.000	0.000	0.000	0.000
663	A	702	PRO	0	-0.027	-0.008	52.605	-0.001	-0.001	0.000	0.000	0.000	0.000
664	A	703	ASN	0	0.020	0.002	53.418	0.001	0.001	0.000	0.000	0.000	0.000
665	A	704	VAL	0	-0.018	-0.014	54.411	-0.001	-0.001	0.000	0.000	0.000	0.000
666	A	705	ASN	0	0.029	0.022	56.906	0.000	0.000	0.000	0.000	0.000	0.000
667	A	706	ARG	1	0.870	0.925	60.310	0.015	0.015	0.000	0.000	0.000	0.000
668	A	707	PRO	0	-0.027	-0.012	59.291	-0.001	-0.001	0.000	0.000	0.000	0.000
669	A	708	VAL	0	0.041	0.019	54.388	0.001	0.001	0.000	0.000	0.000	0.000
670	A	709	ASN	0	0.012	0.002	57.344	0.000	0.000	0.000	0.000	0.000	0.000
671	A	710	THR	0	0.060	0.030	56.383	0.000	0.000	0.000	0.000	0.000	0.000
672	A	711	GLY	0	-0.012	0.000	56.023	0.000	0.000	0.000	0.000	0.000	0.000
673	A	712	GLY	0	0.013	0.007	53.160	0.000	0.000	0.000	0.000	0.000	0.000
674	A	713	LEU	0	0.013	-0.006	49.012	0.001	0.001	0.000	0.000	0.000	0.000
675	A	714	LYS	1	0.976	0.983	52.142	0.013	0.013	0.000	0.000	0.000	0.000
676	A	715	ALA	0	-0.020	0.012	53.732	0.001	0.001	0.000	0.000	0.000	0.000
677	A	716	VAL	0	0.028	0.001	55.589	0.001	0.001	0.000	0.000	0.000	0.000
678	A	717	SER	0	0.005	-0.013	53.062	0.000	0.000	0.000	0.000	0.000	0.000
679	A	718	ASN	0	-0.040	-0.026	55.541	0.000	0.000	0.000	0.000	0.000	0.000
680	A	719	ALA	0	-0.046	-0.010	58.263	0.001	0.001	0.000	0.000	0.000	0.000
681	A	720	LEU	0	0.019	-0.001	56.497	0.001	0.001	0.000	0.000	0.000	0.000
682	A	721	LYS	1	0.914	0.978	55.679	0.012	0.012	0.000	0.000	0.000	0.000
683	A	722	THR	0	-0.056	-0.006	59.656	0.001	0.001	0.000	0.000	0.000	0.000
684	A	723	GLY	0	0.013	0.007	62.664	0.000	0.000	0.000	0.000	0.000	0.000
685	A	724	ARG	1	0.862	0.928	63.995	0.009	0.009	0.000	0.000	0.000	0.000
686	A	725	TYR	0	0.005	-0.004	61.205	0.000	0.000	0.000	0.000	0.000	0.000
687	A	726	ARG	1	0.950	0.979	65.051	0.012	0.012	0.000	0.000	0.000	0.000
688	A	727	ASN	0	-0.046	-0.046	64.278	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	728	GLU	-1	-0.831	-0.900	61.804	-0.014	-0.014	0.000	0.000	0.000	0.000
690	A	729	ALA	0	0.007	0.027	61.455	0.000	0.000	0.000	0.000	0.000	0.000
691	A	730	GLY	0	0.038	0.025	63.176	0.000	0.000	0.000	0.000	0.000	0.000
692	A	731	LEU	0	0.015	0.011	66.731	0.000	0.000	0.000	0.000	0.000	0.000
693	A	732	SER	0	-0.020	-0.023	62.308	0.000	0.000	0.000	0.000	0.000	0.000
694	A	733	GLY	0	0.058	0.008	62.431	0.000	0.000	0.000	0.000	0.000	0.000
695	A	734	LEU	0	-0.007	-0.005	63.483	0.000	0.000	0.000	0.000	0.000	0.000
696	A	735	VAL	0	0.008	0.000	64.581	0.000	0.000	0.000	0.000	0.000	0.000
697	A	736	LEU	0	-0.016	0.015	59.020	0.000	0.000	0.000	0.000	0.000	0.000
698	A	737	LEU	0	-0.005	0.003	61.519	0.000	0.000	0.000	0.000	0.000	0.000
699	A	738	ALA	0	0.015	0.009	62.935	0.000	0.000	0.000	0.000	0.000	0.000
700	A	739	THR	0	-0.067	-0.068	61.138	0.000	0.000	0.000	0.000	0.000	0.000
701	A	740	ALA	0	-0.030	0.005	59.151	0.000	0.000	0.000	0.000	0.000	0.000
702	A	741	ARG	1	0.884	0.941	60.777	0.013	0.013	0.000	0.000	0.000	0.000
703	A	742	SER	0	0.013	0.015	63.338	0.001	0.001	0.000	0.000	0.000	0.000
704	A	743	ARG	1	0.863	0.943	63.358	0.012	0.012	0.000	0.000	0.000	0.000
705	A	744	LEU	0	0.003	-0.008	58.637	0.000	0.000	0.000	0.000	0.000	0.000
706	A	745	GLN	0	-0.029	-0.030	62.419	0.000	0.000	0.000	0.000	0.000	0.000
707	A	746	ASP	-1	-0.876	-0.934	65.489	-0.013	-0.013	0.000	0.000	0.000	0.000
708	A	747	ALA	0	0.077	0.041	64.098	0.000	0.000	0.000	0.000	0.000	0.000
709	A	748	VAL	0	0.002	-0.008	65.988	0.000	0.000	0.000	0.000	0.000	0.000
710	A	749	LYS	1	0.966	0.978	69.118	0.012	0.012	0.000	0.000	0.000	0.000
711	A	750	ALA	0	0.041	0.023	66.853	0.000	0.000	0.000	0.000	0.000	0.000
712	A	751	LYS	1	0.947	0.981	67.546	0.015	0.015	0.000	0.000	0.000	0.000
713	A	752	ALA	0	0.021	0.021	69.041	0.000	0.000	0.000	0.000	0.000	0.000
714	A	753	GLU	-1	-0.865	-0.943	71.430	-0.011	-0.011	0.000	0.000	0.000	0.000
715	A	754	ALA	0	0.016	0.016	68.955	0.000	0.000	0.000	0.000	0.000	0.000
716	A	755	GLU	-1	-0.907	-0.980	70.920	-0.013	-0.013	0.000	0.000	0.000	0.000
717	A	756	LYS	1	0.772	0.893	73.097	0.011	0.011	0.000	0.000	0.000	0.000
718	A	757	LEU	0	0.027	0.017	71.003	0.000	0.000	0.000	0.000	0.000	0.000
719	A	758	HIS	0	-0.019	-0.014	70.829	0.000	0.000	0.000	0.000	0.000	0.000
720	A	759	LYS	1	0.965	0.980	73.641	0.011	0.011	0.000	0.000	0.000	0.000
721	A	760	SER	0	-0.093	-0.028	76.765	0.000	0.000	0.000	0.000	0.000	0.000
722	A	761	LYS	1	0.805	0.910	74.927	0.010	0.010	0.000	0.000	0.000	0.000
723	A	762	PRO	0	0.022	-0.003	76.515	0.000	0.000	0.000	0.000	0.000	0.000
724	A	763	ASP	-1	-0.889	-0.941	78.073	-0.009	-0.009	0.000	0.000	0.000	0.000
725	A	764	ASP	-1	-0.869	-0.941	72.736	-0.011	-0.011	0.000	0.000	0.000	0.000
726	A	765	PRO	0	0.046	0.034	72.328	0.000	0.000	0.000	0.000	0.000	0.000
727	A	766	ASP	-1	-0.884	-0.953	68.131	-0.013	-0.013	0.000	0.000	0.000	0.000
728	A	767	ALA	0	0.005	0.009	68.964	0.000	0.000	0.000	0.000	0.000	0.000
729	A	768	ASP	-1	-0.854	-0.959	68.435	-0.011	-0.011	0.000	0.000	0.000	0.000
730	A	769	TRP	0	0.012	-0.006	62.348	0.000	0.000	0.000	0.000	0.000	0.000
731	A	770	PHE	0	-0.010	-0.015	65.181	0.000	0.000	0.000	0.000	0.000	0.000
732	A	771	GLU	-1	-0.786	-0.862	67.047	-0.010	-0.010	0.000	0.000	0.000	0.000
733	A	772	ARG	1	0.820	0.878	68.813	0.011	0.011	0.000	0.000	0.000	0.000
734	A	773	SER	0	-0.016	0.004	65.705	0.000	0.000	0.000	0.000	0.000	0.000
735	A	774	GLU	-1	-0.943	-0.973	67.720	-0.011	-0.011	0.000	0.000	0.000	0.000
736	A	775	THR	0	0.019	0.020	69.952	0.000	0.000	0.000	0.000	0.000	0.000
737	A	776	LEU	0	-0.040	-0.027	67.432	0.000	0.000	0.000	0.000	0.000	0.000
738	A	777	SER	0	-0.005	-0.019	67.300	0.000	0.000	0.000	0.000	0.000	0.000
739	A	778	ASP	-1	-0.863	-0.914	69.757	-0.010	-0.010	0.000	0.000	0.000	0.000
740	A	779	LEU	0	-0.082	-0.044	73.129	0.000	0.000	0.000	0.000	0.000	0.000
741	A	780	LEU	0	-0.017	-0.014	67.399	0.000	0.000	0.000	0.000	0.000	0.000
742	A	781	GLU	-1	-0.940	-0.979	70.602	-0.011	-0.011	0.000	0.000	0.000	0.000
743	A	782	LYS	1	0.856	0.949	72.711	0.010	0.010	0.000	0.000	0.000	0.000
744	A	783	ALA	0	-0.048	-0.015	73.755	0.000	0.000	0.000	0.000	0.000	0.000
745	A	784	ASP	-1	-0.952	-0.971	72.852	-0.010	-0.010	0.000	0.000	0.000	0.000
746	A	785	ILE	0	-0.083	-0.042	69.384	0.000	0.000	0.000	0.000	0.000	0.000
747	A	786	ALA	0	0.028	0.022	67.476	-0.001	-0.001	0.000	0.000	0.000	0.000
748	A	787	SER	0	-0.069	-0.032	63.178	0.000	0.000	0.000	0.000	0.000	0.000
749	A	788	LYS	1	0.953	0.976	64.511	0.012	0.012	0.000	0.000	0.000	0.000
750	A	789	VAL	0	0.078	0.024	61.599	-0.001	-0.001	0.000	0.000	0.000	0.000
751	A	790	ALA	0	-0.049	-0.017	58.829	0.000	0.000	0.000	0.000	0.000	0.000
752	A	791	HIS	0	-0.074	-0.044	59.327	0.000	0.000	0.000	0.000	0.000	0.000
753	A	792	SER	0	0.087	0.051	57.221	0.000	0.000	0.000	0.000	0.000	0.000
754	A	793	ALA	0	0.098	0.046	59.025	0.000	0.000	0.000	0.000	0.000	0.000
755	A	794	LEU	0	-0.006	-0.008	52.352	0.000	0.000	0.000	0.000	0.000	0.000
756	A	795	VAL	0	-0.061	-0.025	54.506	-0.001	-0.001	0.000	0.000	0.000	0.000
757	A	796	GLU	-1	-0.832	-0.912	55.479	-0.015	-0.015	0.000	0.000	0.000	0.000
758	A	797	THR	0	0.022	0.002	53.173	0.000	0.000	0.000	0.000	0.000	0.000
759	A	798	SER	0	-0.025	-0.018	51.036	-0.001	-0.001	0.000	0.000	0.000	0.000
760	A	799	ASP	-1	-0.899	-0.941	51.803	-0.018	-0.018	0.000	0.000	0.000	0.000
761	A	800	ALA	0	-0.037	-0.015	54.127	0.000	0.000	0.000	0.000	0.000	0.000
762	A	801	LEU	0	0.001	0.005	49.730	0.000	0.000	0.000	0.000	0.000	0.000
763	A	802	GLU	-1	-0.896	-0.942	48.599	-0.023	-0.023	0.000	0.000	0.000	0.000
764	A	803	ALA	0	-0.044	-0.014	50.718	0.000	0.000	0.000	0.000	0.000	0.000
765	A	804	VAL	0	-0.020	0.003	50.372	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:31:LEU)