FMO DATABASE

FMODB ID: L7N99

Calculation Name: 2NQ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NQ5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8CWX6

Base Structure: X-ray

Registration Date: 2023-09-27

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	705
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17835988.323339
FMO2-HF: Nuclear repulsion	17561845.948423
FMO2-HF: Total energy	-274142.374916
FMO2-MP2: Total energy	-274962.166135

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:1:LEU)

Summations of interaction energy for fragment #1(A:1: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.
-35.792	-46.842	34.934	-14.013	-9.87	-0.082

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.106 / q_NPA : -0.037

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LYS	1	0.795	0.892	3.699	4.115	5.391	-0.009	-0.464	-0.803	0.002
4	A	4	VAL	0	0.027	0.037	5.938	0.232	0.232	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.034	-0.055	8.997	0.285	0.285	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.077	0.004	12.381	0.023	0.023	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.018	0.024	16.119	0.022	0.022	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.009	-0.014	19.233	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.099	-0.074	21.098	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.036	0.025	23.163	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.776	0.872	26.580	0.179	0.179	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.032	-0.027	29.179	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.101	0.055	29.311	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.773	-0.864	27.106	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.039	-0.025	30.576	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.877	0.953	33.327	0.077	0.077	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.790	-0.901	32.971	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	18	TRP	0	-0.009	0.009	32.400	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.792	0.873	34.636	0.076	0.076	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.881	0.940	37.237	0.051	0.051	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.003	0.024	35.828	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.012	-0.002	36.657	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.760	-0.838	39.769	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.007	0.008	42.350	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.055	-0.044	41.839	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	TRP	0	-0.026	-0.025	40.028	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.025	0.006	45.694	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.004	0.004	47.408	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.802	0.880	46.892	0.035	0.035	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.032	0.025	41.158	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.022	-0.035	43.942	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.895	0.911	41.926	0.042	0.042	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.009	0.005	40.195	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.804	-0.875	39.043	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.031	0.005	37.649	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.004	-0.028	35.668	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.002	0.009	34.282	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.073	0.034	33.930	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.037	-0.028	32.602	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.841	0.902	29.222	0.018	0.018	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.942	-0.966	28.944	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.006	-0.003	28.717	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.843	0.902	26.066	0.073	0.073	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.010	-0.009	24.441	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.873	-0.934	23.751	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.062	-0.041	23.165	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.004	0.004	19.868	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.962	0.980	18.784	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.767	0.869	19.087	0.108	0.108	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.015	-0.006	16.345	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.007	-0.004	13.964	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.051	-0.039	14.213	0.059	0.059	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.015	0.017	14.896	0.045	0.045	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.020	0.003	10.974	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.008	0.001	9.432	-0.104	-0.104	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.874	-0.940	6.360	-0.466	-0.466	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.006	0.006	9.204	0.081	0.081	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.009	0.024	12.174	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.035	0.009	15.384	0.025	0.025	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.017	0.004	18.443	0.049	0.049	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.021	-0.012	21.431	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.831	-0.898	23.216	-0.233	-0.233	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.041	0.019	25.721	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.030	-0.020	27.505	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.022	-0.013	31.183	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.010	-0.017	34.216	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.732	-0.852	33.366	-0.160	-0.160	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.075	0.059	29.391	0.012	0.012	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.006	0.009	31.342	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.015	0.000	33.686	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.811	-0.885	31.554	-0.127	-0.127	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.008	0.001	29.832	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.013	0.006	33.901	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.017	-0.008	37.513	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.011	0.023	30.127	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.025	-0.001	30.516	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.030	-0.019	36.640	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.022	0.018	38.514	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.010	0.002	40.988	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.059	0.038	43.661	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.900	0.939	46.515	0.071	0.071	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.719	0.826	47.257	0.081	0.081	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.053	0.018	46.987	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.065	-0.034	48.400	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.897	0.946	49.463	0.048	0.048	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.905	-0.938	48.161	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.008	-0.004	47.532	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.014	-0.016	41.313	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.832	-0.930	41.578	-0.052	-0.052	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.022	-0.010	38.135	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.731	-0.834	41.182	-0.052	-0.052	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.022	0.012	43.666	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.060	-0.054	34.696	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.046	-0.002	38.773	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.002	0.022	42.643	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.019	0.010	42.209	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.003	0.003	40.679	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.883	0.943	42.421	0.066	0.066	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.027	0.018	45.410	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.023	-0.040	48.389	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.831	0.898	51.054	0.043	0.043	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.837	-0.898	54.133	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.043	-0.008	51.121	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.064	0.032	50.466	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.051	0.021	45.538	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.066	-0.054	43.118	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.038	-0.012	44.556	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	MET	0	0.003	0.007	39.995	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.920	0.961	39.378	0.127	0.127	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.906	0.962	36.779	0.164	0.164	0.000	0.000	0.000	0.000
111	A	111	TRP	0	0.004	0.001	28.311	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.049	0.023	30.827	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.024	0.001	31.336	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.001	0.009	29.371	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.037	0.016	32.499	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.044	-0.034	31.994	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.058	-0.039	34.036	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.067	-0.043	34.271	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.014	-0.027	36.097	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.043	-0.030	38.248	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.011	0.020	37.268	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.737	-0.828	40.402	-0.087	-0.087	0.000	0.000	0.000	0.000
123	A	123	TRP	0	0.006	0.008	37.367	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.003	-0.029	43.908	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.968	0.985	46.678	0.071	0.071	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.027	0.007	44.662	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.996	1.004	42.949	0.067	0.067	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.048	0.028	37.961	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.806	0.883	38.397	0.078	0.078	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.028	0.016	32.688	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.055	-0.018	36.714	0.011	0.011	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.012	-0.011	34.533	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.028	0.014	31.448	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.916	0.971	28.207	0.158	0.158	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.002	0.004	24.251	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.010	0.014	26.180	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.874	-0.949	26.821	-0.064	-0.064	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.042	-0.025	25.709	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.020	0.005	18.304	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.016	-0.003	22.728	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.775	-0.837	24.646	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.020	-0.007	20.532	0.013	0.013	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.757	0.884	18.171	0.046	0.046	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.962	-0.965	20.380	0.042	0.042	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.093	-0.037	20.120	0.024	0.024	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.029	-0.033	15.903	0.023	0.023	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.046	0.031	15.618	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.870	-0.945	13.704	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.843	0.921	8.868	-0.104	-0.104	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.060	-0.011	13.471	-0.094	-0.094	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.872	0.921	14.612	0.626	0.626	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.015	-0.011	17.086	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.014	0.012	19.616	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.058	-0.032	22.139	0.042	0.042	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.031	0.023	24.822	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.040	0.028	26.769	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.048	-0.026	27.519	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.004	0.008	28.972	0.015	0.015	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.046	-0.007	28.960	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.002	-0.003	31.344	0.014	0.014	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.057	-0.027	33.181	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.006	0.015	34.239	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.023	0.011	33.065	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.028	-0.009	36.708	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.015	-0.005	39.435	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.004	-0.016	43.184	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.041	-0.014	40.286	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.913	-0.949	43.612	-0.099	-0.099	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.889	-0.943	42.075	-0.118	-0.118	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.055	0.015	34.469	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.030	-0.003	36.951	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.024	-0.008	37.887	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.026	0.023	39.022	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.053	0.038	32.766	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.924	0.963	34.126	0.134	0.134	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.094	-0.065	35.951	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.060	0.017	33.476	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.028	0.003	30.262	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.012	-0.006	31.144	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.005	0.018	32.517	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.012	-0.022	27.223	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.857	0.950	27.695	0.126	0.126	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.053	-0.017	27.876	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.007	-0.004	26.436	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.053	0.007	23.545	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.005	-0.021	23.875	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.875	-0.937	25.352	-0.086	-0.086	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.000	-0.004	22.260	0.011	0.011	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.043	0.027	19.904	0.008	0.008	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.903	0.965	21.619	0.064	0.064	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.056	-0.028	23.725	0.020	0.020	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.012	-0.013	19.921	0.021	0.021	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.035	0.001	17.829	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.046	0.018	13.436	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.011	-0.041	8.649	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.031	-0.013	14.707	0.056	0.056	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.015	-0.016	18.071	-0.081	-0.081	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.020	-0.017	19.175	0.055	0.055	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.789	-0.859	22.303	-0.397	-0.397	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.731	-0.835	24.146	-0.219	-0.219	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.053	0.018	25.976	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.024	0.024	27.139	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.011	-0.017	26.526	0.014	0.014	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.045	0.042	25.401	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.071	-0.041	28.146	0.018	0.018	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.762	-0.902	31.956	-0.207	-0.207	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.865	-0.916	34.879	-0.171	-0.171	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.042	0.017	31.797	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.852	0.915	32.529	0.167	0.167	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.885	-0.926	33.995	-0.162	-0.162	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.088	-0.071	32.297	0.008	0.008	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.028	0.018	29.483	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.027	-0.029	30.222	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.007	0.012	31.995	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.060	0.031	26.931	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.978	0.981	27.350	0.198	0.198	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.052	-0.027	28.151	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.013	-0.011	27.418	0.007	0.007	0.000	0.000	0.000	0.000
219	A	219	TYR	0	0.012	-0.041	23.102	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.013	0.018	24.463	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.098	-0.044	26.443	0.017	0.017	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.019	-0.012	24.107	0.014	0.014	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.023	0.029	22.205	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.849	0.912	23.121	0.150	0.150	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.899	-0.936	25.827	-0.115	-0.115	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.090	-0.055	21.913	0.019	0.019	0.000	0.000	0.000	0.000
227	A	227	PRO	0	0.015	0.004	21.481	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.917	-0.952	18.348	-0.161	-0.161	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.044	-0.004	17.126	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.846	0.926	11.514	0.480	0.480	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.033	-0.034	15.446	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.018	0.013	14.126	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.016	-0.008	17.040	0.062	0.062	0.000	0.000	0.000	0.000
234	A	234	GLN	0	0.004	0.003	18.127	-0.093	-0.093	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.070	-0.026	20.560	0.063	0.063	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.022	-0.065	21.518	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	237	PHE	0	-0.046	-0.040	23.844	0.033	0.033	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.771	-0.864	25.660	-0.264	-0.264	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.007	0.005	24.302	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.078	-0.030	21.855	0.025	0.025	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.020	0.011	24.930	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.893	-0.961	27.436	-0.258	-0.258	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.044	0.012	23.239	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.006	-0.013	23.931	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.025	-0.001	25.474	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.013	-0.011	24.279	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.000	0.019	20.588	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	GLN	0	-0.054	-0.028	20.615	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.031	0.007	21.940	0.030	0.030	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.054	-0.015	20.782	-0.034	-0.034	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.006	-0.004	18.051	0.027	0.027	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.784	-0.885	13.198	-0.540	-0.540	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.002	0.003	12.669	-0.110	-0.110	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.002	0.005	14.510	0.118	0.118	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.009	0.013	15.658	-0.112	-0.112	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.027	-0.005	16.825	0.098	0.098	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.677	-0.827	17.940	-0.524	-0.524	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.016	-0.015	15.732	0.024	0.024	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.012	0.002	19.655	0.017	0.017	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.064	-0.069	22.079	0.047	0.047	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.034	0.014	23.598	0.032	0.032	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.067	-0.013	20.887	-0.031	-0.031	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.865	-0.941	22.797	-0.365	-0.365	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.745	-0.846	24.834	-0.310	-0.310	0.000	0.000	0.000	0.000
265	A	265	ASN	0	0.007	-0.005	20.082	0.010	0.010	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.007	-0.001	18.896	-0.048	-0.048	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.939	-0.968	20.945	-0.328	-0.328	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.038	-0.025	21.389	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.009	0.004	15.429	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.947	0.978	18.696	0.498	0.498	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.059	-0.019	20.622	0.033	0.033	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.016	0.012	18.219	0.028	0.028	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.033	-0.010	18.654	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	274	PHE	0	0.025	-0.007	15.780	0.017	0.017	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.935	0.987	11.949	0.775	0.775	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.027	-0.016	12.973	-0.058	-0.058	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.779	0.892	13.634	0.559	0.559	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.734	-0.812	8.103	-2.089	-2.089	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.007	-0.020	10.913	0.217	0.217	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.030	-0.012	11.075	-0.279	-0.279	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.029	-0.001	12.381	0.207	0.207	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.007	0.005	14.123	-0.049	-0.049	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.022	-0.008	13.378	0.066	0.066	0.000	0.000	0.000	0.000
284	A	284	ILE	0	0.011	0.022	15.134	0.060	0.060	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.738	-0.867	17.780	-0.320	-0.320	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.006	-0.011	21.546	0.018	0.018	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.830	0.904	22.341	0.275	0.275	0.000	0.000	0.000	0.000
288	A	288	ASN	0	0.038	0.028	24.895	0.035	0.035	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.025	-0.026	24.784	-0.019	-0.019	0.000	0.000	0.000	0.000
290	A	290	TRP	0	0.005	0.015	24.950	0.023	0.023	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.066	-0.031	21.186	-0.029	-0.029	0.000	0.000	0.000	0.000
292	A	292	SER	0	0.000	-0.029	17.590	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.815	-0.887	19.699	-0.280	-0.280	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.014	-0.014	14.508	-0.059	-0.059	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.070	0.067	15.941	-0.075	-0.075	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.968	0.990	17.617	0.308	0.308	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.051	-0.055	14.249	-0.049	-0.049	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.010	-0.031	12.629	-0.134	-0.134	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.044	0.046	13.305	-0.102	-0.102	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.064	-0.032	15.706	-0.038	-0.038	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.008	-0.020	10.305	-0.044	-0.044	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.859	-0.915	11.315	-0.882	-0.882	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.062	-0.032	12.353	0.038	0.038	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.058	-0.038	11.825	0.033	0.033	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.928	-0.950	6.244	-3.063	-3.063	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.961	-0.965	10.104	-0.641	-0.641	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.071	-0.054	12.182	0.123	0.123	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.085	-0.046	10.915	0.007	0.007	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.048	-0.010	9.814	-0.070	-0.070	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.019	-0.015	6.272	-0.171	-0.171	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.032	0.025	5.830	0.560	0.560	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.031	-0.017	6.465	-0.969	-0.969	0.000	0.000	0.000	0.000
313	A	313	ILE	0	0.010	0.011	7.866	0.435	0.435	0.000	0.000	0.000	0.000
314	A	314	GLN	0	0.011	-0.016	10.506	0.095	0.095	0.000	0.000	0.000	0.000
315	A	315	PRO	0	-0.008	-0.004	13.760	0.011	0.011	0.000	0.000	0.000	0.000
316	A	316	SER	0	-0.035	-0.035	17.222	-0.050	-0.050	0.000	0.000	0.000	0.000
317	A	317	CYS	0	-0.049	-0.017	19.958	0.014	0.014	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.007	0.012	21.169	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	319	LEU	0	0.052	0.015	18.816	0.018	0.018	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.065	-0.034	23.008	0.028	0.028	0.000	0.000	0.000	0.000
321	A	321	HIS	0	-0.047	-0.038	25.877	0.030	0.030	0.000	0.000	0.000	0.000
322	A	322	VAL	0	0.006	0.033	23.710	0.004	0.004	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.015	0.021	27.125	0.005	0.005	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.002	-0.015	25.767	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	325	THR	0	-0.055	-0.053	24.666	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	THR	0	0.041	0.004	25.083	0.014	0.014	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.798	0.887	25.918	0.050	0.050	0.000	0.000	0.000	0.000
328	A	328	ASN	0	-0.011	-0.010	27.961	0.016	0.016	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.724	-0.848	30.936	-0.075	-0.075	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.005	-0.029	32.726	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.835	-0.895	34.900	-0.037	-0.037	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.013	0.018	31.608	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.779	-0.886	34.546	-0.043	-0.043	0.000	0.000	0.000	0.000
334	A	334	PRO	0	-0.027	-0.037	31.645	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	335	VAL	0	0.005	0.010	30.016	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.007	0.014	29.531	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.858	0.915	28.224	0.036	0.036	0.000	0.000	0.000	0.000
338	A	338	ASN	0	-0.041	-0.024	25.878	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	339	GLY	0	0.035	0.028	24.554	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.070	-0.021	25.579	-0.021	-0.021	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.011	-0.014	21.045	0.005	0.005	0.000	0.000	0.000	0.000
342	A	342	PHE	0	-0.043	-0.019	23.168	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	343	ALA	0	0.003	-0.007	21.957	-0.021	-0.021	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.707	-0.836	20.205	-0.157	-0.157	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.727	-0.822	19.111	-0.136	-0.136	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.863	0.941	17.886	0.285	0.285	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.053	-0.017	15.518	-0.082	-0.082	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.034	-0.018	13.860	-0.026	-0.026	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.803	-0.883	13.346	-0.346	-0.346	0.000	0.000	0.000	0.000
350	A	350	VAL	0	0.007	0.007	10.526	-0.071	-0.071	0.000	0.000	0.000	0.000
351	A	351	LYS	1	0.869	0.953	6.461	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.961	0.964	8.345	-0.049	-0.049	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.001	0.014	9.722	0.025	0.025	0.000	0.000	0.000	0.000
354	A	354	ALA	0	0.012	0.006	5.009	-0.047	-0.047	0.000	0.000	0.000	0.000
355	A	355	GLH	0	-0.136	-0.084	4.885	-0.317	-0.281	-0.001	-0.005	-0.031	0.000
356	A	356	HIS	0	0.027	0.014	6.332	0.298	0.298	0.000	0.000	0.000	0.000
357	A	357	LEU	0	0.032	0.026	6.214	0.252	0.252	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.721	-0.827	1.765	-15.629	-23.153	21.656	-8.725	-5.407	-0.112
359	A	359	GLY	0	-0.008	0.001	4.604	1.388	1.521	-0.001	-0.019	-0.112	0.000
360	A	360	ARG	1	0.725	0.827	1.929	-18.972	-23.943	13.289	-4.800	-3.517	0.028
361	A	361	GLU	-1	-0.933	-0.957	8.054	0.160	0.160	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.808	-0.907	11.202	0.290	0.290	0.000	0.000	0.000	0.000
363	A	363	PRO	0	0.015	-0.002	13.033	-0.099	-0.099	0.000	0.000	0.000	0.000
364	A	364	ALA	0	-0.046	-0.032	14.933	-0.054	-0.054	0.000	0.000	0.000	0.000
365	A	365	TYR	0	-0.024	-0.018	12.590	-0.019	-0.019	0.000	0.000	0.000	0.000
366	A	366	ASP	-1	-0.811	-0.923	15.114	-0.068	-0.068	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.071	-0.019	18.299	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	368	HIS	1	0.813	0.891	17.194	0.220	0.220	0.000	0.000	0.000	0.000
369	A	369	ILE	0	0.011	0.007	17.268	-0.017	-0.017	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.013	0.023	20.749	0.001	0.001	0.000	0.000	0.000	0.000
371	A	371	HIS	0	-0.039	-0.032	23.198	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	372	PHE	0	-0.005	0.005	22.301	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	373	ASP	-1	-0.868	-0.954	24.322	-0.136	-0.136	0.000	0.000	0.000	0.000
374	A	374	ALA	0	-0.077	-0.036	26.514	0.006	0.006	0.000	0.000	0.000	0.000
375	A	375	LEU	0	-0.023	-0.005	27.300	0.004	0.004	0.000	0.000	0.000	0.000
376	A	376	GLN	0	-0.010	-0.007	26.245	0.004	0.004	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.040	-0.012	30.147	0.003	0.003	0.000	0.000	0.000	0.000
378	A	378	ALA	0	-0.012	0.010	32.593	0.010	0.010	0.000	0.000	0.000	0.000
379	A	379	ASP	-1	-0.857	-0.934	34.469	-0.064	-0.064	0.000	0.000	0.000	0.000
380	A	380	PHE	0	0.004	-0.006	33.016	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	381	ARG	1	0.755	0.881	29.339	0.137	0.137	0.000	0.000	0.000	0.000
382	A	382	ASN	0	-0.066	-0.037	34.930	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	383	VAL	0	0.006	0.021	38.653	0.007	0.007	0.000	0.000	0.000	0.000
384	A	384	LYS	1	0.888	0.952	41.915	0.059	0.059	0.000	0.000	0.000	0.000
385	A	385	LEU	0	0.029	0.012	42.126	0.003	0.003	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.841	-0.924	45.943	-0.062	-0.062	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.841	-0.893	47.788	-0.071	-0.071	0.000	0.000	0.000	0.000
388	A	388	LEU	0	0.118	0.034	45.213	0.002	0.002	0.000	0.000	0.000	0.000
389	A	389	SER	0	-0.110	-0.054	49.194	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.801	0.882	51.636	0.061	0.061	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.007	0.014	51.031	0.003	0.003	0.000	0.000	0.000	0.000
392	A	392	ALA	0	-0.024	-0.004	53.239	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	393	THR	0	0.040	0.014	50.583	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	LYS	1	0.954	0.964	53.423	0.062	0.062	0.000	0.000	0.000	0.000
395	A	395	ARG	1	0.887	0.950	56.540	0.062	0.062	0.000	0.000	0.000	0.000
396	A	396	PRO	0	-0.020	-0.016	59.561	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	397	SER	0	-0.061	-0.042	62.895	0.001	0.001	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.880	-0.925	62.576	-0.055	-0.055	0.000	0.000	0.000	0.000
399	A	399	PHE	0	0.086	0.025	61.936	0.002	0.002	0.000	0.000	0.000	0.000
400	A	400	ALA	0	-0.017	-0.002	63.776	0.001	0.001	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.911	0.937	67.371	0.051	0.051	0.000	0.000	0.000	0.000
402	A	402	ARG	1	0.748	0.857	59.717	0.063	0.063	0.000	0.000	0.000	0.000
403	A	403	ARG	1	0.864	0.942	66.681	0.053	0.053	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.903	-0.957	67.761	-0.044	-0.044	0.000	0.000	0.000	0.000
405	A	405	ILE	0	0.006	0.005	68.897	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	GLN	0	-0.037	-0.021	63.310	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	GLN	0	-0.030	-0.013	68.962	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	GLU	-1	-0.980	-0.988	71.561	-0.037	-0.037	0.000	0.000	0.000	0.000
409	A	409	LYS	1	0.818	0.908	66.988	0.045	0.045	0.000	0.000	0.000	0.000
410	A	410	LEU	0	-0.041	-0.034	66.554	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	HIS	0	-0.029	0.003	71.158	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	LEU	0	0.005	0.019	67.386	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	PRO	0	-0.008	0.000	71.426	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	LEU	0	0.002	-0.012	71.481	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	415	LEU	0	-0.020	-0.001	68.046	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	PRO	0	0.030	0.038	66.816	0.001	0.001	0.000	0.000	0.000	0.000
417	A	417	THR	0	-0.016	-0.037	66.060	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	418	THR	0	-0.027	-0.028	61.377	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	THR	0	0.007	-0.012	59.891	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	420	ILE	0	-0.017	-0.008	53.773	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	GLY	0	0.079	0.036	55.704	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	422	SER	0	-0.030	-0.026	53.275	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	PHE	0	-0.078	-0.016	55.689	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	PRO	0	-0.035	-0.010	56.248	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	425	GLN	0	0.046	0.031	51.665	0.001	0.001	0.000	0.000	0.000	0.000
426	A	443	ASP	-1	-0.914	-0.955	55.357	-0.031	-0.031	0.000	0.000	0.000	0.000
427	A	444	ALA	0	0.016	-0.009	57.868	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	445	GLU	-1	-0.947	-0.974	60.601	-0.024	-0.024	0.000	0.000	0.000	0.000
429	A	446	TYR	0	0.012	0.000	53.460	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	447	LYS	1	0.866	0.931	58.060	0.038	0.038	0.000	0.000	0.000	0.000
431	A	448	GLN	0	-0.007	-0.018	59.943	0.000	0.000	0.000	0.000	0.000	0.000
432	A	449	PHE	0	-0.037	-0.002	58.111	0.000	0.000	0.000	0.000	0.000	0.000
433	A	450	ILE	0	0.020	0.006	56.298	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	451	GLN	0	0.030	0.020	60.229	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	452	ALA	0	-0.009	0.011	63.229	0.000	0.000	0.000	0.000	0.000	0.000
436	A	453	GLU	-1	-0.787	-0.862	60.506	-0.038	-0.038	0.000	0.000	0.000	0.000
437	A	454	ILE	0	-0.042	-0.025	59.573	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	455	GLU	-1	-0.837	-0.917	63.142	-0.031	-0.031	0.000	0.000	0.000	0.000
439	A	456	ARG	1	0.680	0.784	63.189	0.037	0.037	0.000	0.000	0.000	0.000
440	A	457	TRP	0	0.055	-0.010	61.641	0.000	0.000	0.000	0.000	0.000	0.000
441	A	458	ILE	0	-0.016	0.032	64.943	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	459	ARG	1	0.753	0.847	67.163	0.033	0.033	0.000	0.000	0.000	0.000
443	A	460	ILE	0	-0.002	0.019	66.219	0.000	0.000	0.000	0.000	0.000	0.000
444	A	461	GLN	0	-0.029	-0.049	63.790	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	462	GLU	-1	-0.767	-0.849	67.940	-0.035	-0.035	0.000	0.000	0.000	0.000
446	A	463	ASP	-1	-0.955	-0.975	71.358	-0.032	-0.032	0.000	0.000	0.000	0.000
447	A	464	LEU	0	-0.166	-0.079	67.169	0.000	0.000	0.000	0.000	0.000	0.000
448	A	465	ASP	-1	-0.853	-0.915	71.142	-0.038	-0.038	0.000	0.000	0.000	0.000
449	A	466	LEU	0	-0.030	-0.005	65.067	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	467	ASP	-1	-0.786	-0.856	68.547	-0.042	-0.042	0.000	0.000	0.000	0.000
451	A	468	VAL	0	0.003	0.002	63.515	0.000	0.000	0.000	0.000	0.000	0.000
452	A	469	LEU	0	0.014	0.026	64.508	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	470	VAL	0	-0.021	-0.005	59.271	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	471	HIS	0	0.023	-0.018	56.065	0.002	0.002	0.000	0.000	0.000	0.000
455	A	472	GLY	0	0.051	0.021	58.649	0.002	0.002	0.000	0.000	0.000	0.000
456	A	473	GLU	-1	-0.861	-0.914	52.370	-0.068	-0.068	0.000	0.000	0.000	0.000
457	A	474	PHE	0	-0.018	-0.010	53.899	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	475	GLU	-1	-0.783	-0.874	53.373	-0.053	-0.053	0.000	0.000	0.000	0.000
459	A	476	ARG	1	0.801	0.900	49.910	0.061	0.061	0.000	0.000	0.000	0.000
460	A	477	VAL	0	-0.024	-0.026	45.951	0.000	0.000	0.000	0.000	0.000	0.000
461	A	478	ASP	-1	-0.824	-0.917	42.746	-0.094	-0.094	0.000	0.000	0.000	0.000
462	A	479	MET	0	-0.009	0.006	45.387	0.001	0.001	0.000	0.000	0.000	0.000
463	A	480	VAL	0	0.008	0.027	40.492	0.000	0.000	0.000	0.000	0.000	0.000
464	A	481	GLU	-1	-0.860	-0.933	40.317	-0.080	-0.080	0.000	0.000	0.000	0.000
465	A	482	PHE	0	-0.010	-0.009	43.253	0.003	0.003	0.000	0.000	0.000	0.000
466	A	483	PHE	0	0.008	0.000	45.378	0.003	0.003	0.000	0.000	0.000	0.000
467	A	484	GLY	0	0.014	0.000	42.066	0.001	0.001	0.000	0.000	0.000	0.000
468	A	485	GLN	0	-0.058	-0.045	42.947	0.003	0.003	0.000	0.000	0.000	0.000
469	A	486	LYS	1	0.895	0.971	44.660	0.053	0.053	0.000	0.000	0.000	0.000
470	A	487	LEU	0	-0.036	0.011	43.590	0.001	0.001	0.000	0.000	0.000	0.000
471	A	488	ALA	0	0.038	0.019	42.833	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	489	GLY	0	0.054	0.019	38.707	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	490	PHE	0	-0.010	-0.003	37.504	-0.010	-0.010	0.000	0.000	0.000	0.000
474	A	491	THR	0	0.007	0.009	34.972	0.009	0.009	0.000	0.000	0.000	0.000
475	A	492	THR	0	-0.007	0.009	37.133	-0.006	-0.006	0.000	0.000	0.000	0.000
476	A	493	THR	0	-0.033	-0.014	32.376	0.004	0.004	0.000	0.000	0.000	0.000
477	A	494	LYS	1	0.770	0.861	35.234	0.044	0.044	0.000	0.000	0.000	0.000
478	A	495	PHE	0	-0.079	-0.064	32.918	0.004	0.004	0.000	0.000	0.000	0.000
479	A	496	GLY	0	0.061	0.042	31.445	-0.005	-0.005	0.000	0.000	0.000	0.000
480	A	497	TRP	0	-0.092	-0.059	32.424	-0.006	-0.006	0.000	0.000	0.000	0.000
481	A	498	VAL	0	0.059	0.025	30.032	-0.007	-0.007	0.000	0.000	0.000	0.000
482	A	499	GLN	0	-0.026	-0.014	31.770	0.000	0.000	0.000	0.000	0.000	0.000
483	A	500	SER	0	0.031	0.023	33.342	-0.008	-0.008	0.000	0.000	0.000	0.000
484	A	501	TYR	0	0.084	0.014	36.069	-0.005	-0.005	0.000	0.000	0.000	0.000
485	A	502	GLY	0	0.045	0.034	37.069	0.008	0.008	0.000	0.000	0.000	0.000
486	A	503	SER	0	-0.025	-0.040	36.651	-0.005	-0.005	0.000	0.000	0.000	0.000
487	A	504	ARG	1	0.825	0.927	38.610	0.082	0.082	0.000	0.000	0.000	0.000
488	A	505	ALA	0	0.027	0.008	35.439	-0.007	-0.007	0.000	0.000	0.000	0.000
489	A	506	VAL	0	0.022	0.009	35.421	0.008	0.008	0.000	0.000	0.000	0.000
490	A	507	LYS	1	0.840	0.908	35.220	0.078	0.078	0.000	0.000	0.000	0.000
491	A	508	PRO	0	0.008	0.005	33.195	0.007	0.007	0.000	0.000	0.000	0.000
492	A	509	PRO	0	0.012	0.031	35.226	0.001	0.001	0.000	0.000	0.000	0.000
493	A	510	ILE	0	-0.018	-0.024	30.926	-0.010	-0.010	0.000	0.000	0.000	0.000
494	A	511	ILE	0	-0.002	0.013	34.419	0.008	0.008	0.000	0.000	0.000	0.000
495	A	512	TYR	0	-0.010	-0.029	32.897	-0.011	-0.011	0.000	0.000	0.000	0.000
496	A	513	GLY	0	0.006	0.011	33.596	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	514	ASP	-1	-0.815	-0.895	36.252	-0.106	-0.106	0.000	0.000	0.000	0.000
498	A	515	VAL	0	-0.027	-0.009	39.055	0.005	0.005	0.000	0.000	0.000	0.000
499	A	516	GLN	0	-0.024	-0.021	41.592	0.002	0.002	0.000	0.000	0.000	0.000
500	A	517	HIS	0	-0.032	-0.013	45.141	0.001	0.001	0.000	0.000	0.000	0.000
501	A	518	LEU	0	-0.019	-0.016	46.536	0.002	0.002	0.000	0.000	0.000	0.000
502	A	519	GLU	-1	-0.902	-0.956	50.015	-0.045	-0.045	0.000	0.000	0.000	0.000
503	A	520	PRO	0	-0.034	-0.015	51.812	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	521	ILE	0	-0.025	-0.016	48.277	0.000	0.000	0.000	0.000	0.000	0.000
505	A	522	THR	0	-0.056	-0.051	52.397	0.001	0.001	0.000	0.000	0.000	0.000
506	A	523	VAL	0	-0.013	0.000	54.870	0.001	0.001	0.000	0.000	0.000	0.000
507	A	524	GLU	-1	-0.903	-0.953	58.030	-0.037	-0.037	0.000	0.000	0.000	0.000
508	A	525	GLU	-1	-0.809	-0.909	56.846	-0.043	-0.043	0.000	0.000	0.000	0.000
509	A	526	THR	0	-0.026	-0.020	57.899	0.000	0.000	0.000	0.000	0.000	0.000
510	A	527	VAL	0	0.012	-0.005	60.517	0.001	0.001	0.000	0.000	0.000	0.000
511	A	528	TYR	0	-0.029	0.001	62.891	0.002	0.002	0.000	0.000	0.000	0.000
512	A	529	ALA	0	0.047	0.009	62.809	0.001	0.001	0.000	0.000	0.000	0.000
513	A	530	GLN	0	-0.012	-0.020	64.707	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	531	SER	0	-0.110	-0.057	66.559	0.001	0.001	0.000	0.000	0.000	0.000
515	A	532	LEU	0	-0.046	-0.014	66.886	0.001	0.001	0.000	0.000	0.000	0.000
516	A	533	THR	0	-0.041	-0.047	68.250	0.000	0.000	0.000	0.000	0.000	0.000
517	A	534	ASP	-1	-0.931	-0.960	70.986	-0.035	-0.035	0.000	0.000	0.000	0.000
518	A	535	ARG	1	0.801	0.896	69.653	0.037	0.037	0.000	0.000	0.000	0.000
519	A	536	PRO	0	0.011	0.005	66.646	0.000	0.000	0.000	0.000	0.000	0.000
520	A	537	VAL	0	-0.010	0.001	62.260	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	538	LYS	1	0.799	0.888	58.629	0.058	0.058	0.000	0.000	0.000	0.000
522	A	539	GLY	0	0.008	-0.002	57.963	0.001	0.001	0.000	0.000	0.000	0.000
523	A	540	MET	0	-0.047	-0.016	53.619	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	541	LEU	0	0.042	0.021	50.788	0.000	0.000	0.000	0.000	0.000	0.000
525	A	542	THR	0	0.007	0.002	45.238	0.000	0.000	0.000	0.000	0.000	0.000
526	A	543	GLY	0	0.017	0.004	46.466	0.001	0.001	0.000	0.000	0.000	0.000
527	A	544	PRO	0	0.044	0.005	42.217	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	545	ILE	0	-0.024	0.011	40.758	-0.007	-0.007	0.000	0.000	0.000	0.000
529	A	546	THR	0	-0.010	-0.055	40.132	-0.007	-0.007	0.000	0.000	0.000	0.000
530	A	547	ILE	0	0.016	0.015	40.240	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	548	THR	0	-0.035	-0.025	36.611	-0.004	-0.004	0.000	0.000	0.000	0.000
532	A	549	ASN	0	-0.019	-0.005	35.902	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	550	TRP	0	-0.035	-0.029	35.700	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	551	SER	0	-0.025	-0.024	36.035	0.005	0.005	0.000	0.000	0.000	0.000
535	A	552	PHE	0	-0.046	-0.014	29.237	-0.009	-0.009	0.000	0.000	0.000	0.000
536	A	553	GLU	-1	-0.859	-0.951	31.999	-0.166	-0.166	0.000	0.000	0.000	0.000
537	A	554	ARG	1	0.838	0.918	30.716	0.118	0.118	0.000	0.000	0.000	0.000
538	A	555	THR	0	-0.023	-0.020	25.935	0.001	0.001	0.000	0.000	0.000	0.000
539	A	556	ASP	-1	-0.807	-0.896	28.125	-0.176	-0.176	0.000	0.000	0.000	0.000
540	A	557	ILE	0	-0.036	-0.006	29.371	0.006	0.006	0.000	0.000	0.000	0.000
541	A	558	PRO	0	-0.014	0.001	32.488	-0.009	-0.009	0.000	0.000	0.000	0.000
542	A	559	ARG	1	0.875	0.910	33.839	0.181	0.181	0.000	0.000	0.000	0.000
543	A	560	ASP	-1	-0.857	-0.929	35.738	-0.134	-0.134	0.000	0.000	0.000	0.000
544	A	561	GLN	0	0.001	0.004	36.748	0.005	0.005	0.000	0.000	0.000	0.000
545	A	562	LEU	0	0.023	0.014	35.175	0.010	0.010	0.000	0.000	0.000	0.000
546	A	563	PHE	0	0.002	-0.020	37.774	0.008	0.008	0.000	0.000	0.000	0.000
547	A	564	ASN	0	0.044	0.013	41.041	0.010	0.010	0.000	0.000	0.000	0.000
548	A	565	GLN	0	-0.031	-0.014	39.068	0.005	0.005	0.000	0.000	0.000	0.000
549	A	566	ILE	0	0.016	0.005	39.574	0.006	0.006	0.000	0.000	0.000	0.000
550	A	567	GLY	0	0.016	0.009	43.775	0.005	0.005	0.000	0.000	0.000	0.000
551	A	568	LEU	0	-0.019	-0.020	45.531	0.005	0.005	0.000	0.000	0.000	0.000
552	A	569	ALA	0	0.011	0.017	45.995	0.004	0.004	0.000	0.000	0.000	0.000
553	A	570	ILE	0	-0.005	-0.004	46.392	0.004	0.004	0.000	0.000	0.000	0.000
554	A	571	LYS	1	0.820	0.899	49.682	0.068	0.068	0.000	0.000	0.000	0.000
555	A	572	ASP	-1	-0.897	-0.938	50.618	-0.061	-0.061	0.000	0.000	0.000	0.000
556	A	573	GLU	-1	-0.703	-0.831	51.698	-0.053	-0.053	0.000	0.000	0.000	0.000
557	A	574	ILE	0	-0.020	-0.019	53.445	0.003	0.003	0.000	0.000	0.000	0.000
558	A	575	LYS	1	0.845	0.925	55.796	0.053	0.053	0.000	0.000	0.000	0.000
559	A	576	LEU	0	-0.019	-0.011	55.024	0.003	0.003	0.000	0.000	0.000	0.000
560	A	577	LEU	0	0.015	0.016	55.885	0.003	0.003	0.000	0.000	0.000	0.000
561	A	578	GLU	-1	-0.752	-0.844	59.536	-0.048	-0.048	0.000	0.000	0.000	0.000
562	A	579	ASN	0	-0.081	-0.049	61.269	0.002	0.002	0.000	0.000	0.000	0.000
563	A	580	ALA	0	-0.043	-0.014	62.336	0.002	0.002	0.000	0.000	0.000	0.000
564	A	581	GLY	0	-0.025	-0.004	64.047	0.001	0.001	0.000	0.000	0.000	0.000
565	A	582	ILE	0	-0.038	-0.007	60.546	0.000	0.000	0.000	0.000	0.000	0.000
566	A	583	ALA	0	-0.029	-0.020	63.155	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	584	ILE	0	0.004	-0.001	60.606	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	585	ILE	0	0.032	0.034	55.699	0.000	0.000	0.000	0.000	0.000	0.000
569	A	586	GLN	0	-0.068	-0.038	54.060	0.001	0.001	0.000	0.000	0.000	0.000
570	A	587	VAL	0	-0.002	-0.004	49.557	0.000	0.000	0.000	0.000	0.000	0.000
571	A	588	ASP	-1	-0.810	-0.909	49.472	-0.075	-0.075	0.000	0.000	0.000	0.000
572	A	589	GLU	-1	-0.761	-0.854	44.892	-0.110	-0.110	0.000	0.000	0.000	0.000
573	A	590	ALA	0	-0.005	-0.020	45.210	0.001	0.001	0.000	0.000	0.000	0.000
574	A	591	ALA	0	0.007	0.019	40.131	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	592	LEU	0	0.040	0.029	40.712	-0.008	-0.008	0.000	0.000	0.000	0.000
576	A	593	ARG	1	0.824	0.881	40.984	0.118	0.118	0.000	0.000	0.000	0.000
577	A	594	GLU	-1	-0.805	-0.882	36.889	-0.142	-0.142	0.000	0.000	0.000	0.000
578	A	595	GLY	0	0.011	0.015	36.349	-0.011	-0.011	0.000	0.000	0.000	0.000
579	A	596	LEU	0	-0.048	-0.011	37.025	-0.007	-0.007	0.000	0.000	0.000	0.000
580	A	597	PRO	0	-0.022	-0.009	34.580	-0.007	-0.007	0.000	0.000	0.000	0.000
581	A	598	LEU	0	-0.027	-0.014	30.585	0.009	0.009	0.000	0.000	0.000	0.000
582	A	599	ARG	1	0.775	0.876	28.434	0.293	0.293	0.000	0.000	0.000	0.000
583	A	600	LYS	1	0.902	0.935	34.788	0.144	0.144	0.000	0.000	0.000	0.000
584	A	601	SER	0	-0.062	-0.041	34.816	0.007	0.007	0.000	0.000	0.000	0.000
585	A	602	LYS	1	0.826	0.881	29.805	0.278	0.278	0.000	0.000	0.000	0.000
586	A	603	GLN	0	-0.021	-0.016	36.725	0.011	0.011	0.000	0.000	0.000	0.000
587	A	604	LYS	1	0.848	0.903	39.639	0.125	0.125	0.000	0.000	0.000	0.000
588	A	605	ALA	0	0.055	0.032	38.221	0.005	0.005	0.000	0.000	0.000	0.000
589	A	606	TYR	0	0.039	0.023	36.949	0.005	0.005	0.000	0.000	0.000	0.000
590	A	607	LEU	0	-0.017	-0.021	39.718	0.007	0.007	0.000	0.000	0.000	0.000
591	A	608	ASP	-1	-0.822	-0.900	43.195	-0.115	-0.115	0.000	0.000	0.000	0.000
592	A	609	ASP	-1	-0.764	-0.858	38.860	-0.144	-0.144	0.000	0.000	0.000	0.000
593	A	610	ALA	0	-0.022	-0.017	42.478	0.005	0.005	0.000	0.000	0.000	0.000
594	A	611	VAL	0	-0.037	-0.022	44.092	0.006	0.006	0.000	0.000	0.000	0.000
595	A	612	HIS	0	-0.015	-0.003	45.226	0.008	0.008	0.000	0.000	0.000	0.000
596	A	613	ALA	0	0.032	0.014	44.109	0.005	0.005	0.000	0.000	0.000	0.000
597	A	614	PHE	0	0.001	-0.006	46.227	0.005	0.005	0.000	0.000	0.000	0.000
598	A	615	HIS	0	-0.047	-0.024	49.168	0.003	0.003	0.000	0.000	0.000	0.000
599	A	616	ILE	0	-0.020	0.002	46.613	0.004	0.004	0.000	0.000	0.000	0.000
600	A	617	ALA	0	-0.017	0.001	49.160	0.004	0.004	0.000	0.000	0.000	0.000
601	A	618	THR	0	-0.032	-0.027	51.045	0.004	0.004	0.000	0.000	0.000	0.000
602	A	619	SER	0	-0.033	-0.037	54.064	0.003	0.003	0.000	0.000	0.000	0.000
603	A	620	SER	0	-0.057	-0.030	55.434	0.002	0.002	0.000	0.000	0.000	0.000
604	A	621	VAL	0	-0.039	0.004	57.768	0.002	0.002	0.000	0.000	0.000	0.000
605	A	622	LYS	1	0.836	0.901	60.218	0.044	0.044	0.000	0.000	0.000	0.000
606	A	623	ASP	-1	-0.786	-0.900	63.360	-0.053	-0.053	0.000	0.000	0.000	0.000
607	A	624	GLU	-1	-0.824	-0.893	65.172	-0.043	-0.043	0.000	0.000	0.000	0.000
608	A	625	THR	0	-0.070	-0.053	61.033	0.001	0.001	0.000	0.000	0.000	0.000
609	A	626	GLN	0	0.002	0.005	62.202	-0.002	-0.002	0.000	0.000	0.000	0.000
610	A	627	ILE	0	0.003	-0.001	55.942	0.000	0.000	0.000	0.000	0.000	0.000
611	A	628	HIS	0	0.009	-0.002	57.335	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	629	THR	0	-0.055	-0.028	51.517	-0.003	-0.003	0.000	0.000	0.000	0.000
613	A	630	HIS	0	0.071	0.034	51.716	0.002	0.002	0.000	0.000	0.000	0.000
614	A	631	MET	0	0.035	0.005	47.098	-0.003	-0.003	0.000	0.000	0.000	0.000
615	A	632	CYS	0	-0.108	-0.019	47.222	0.003	0.003	0.000	0.000	0.000	0.000
616	A	633	TYR	0	0.014	-0.012	43.751	-0.008	-0.008	0.000	0.000	0.000	0.000
617	A	634	SER	0	-0.055	-0.016	47.572	0.003	0.003	0.000	0.000	0.000	0.000
618	A	635	LYS	1	0.867	0.907	46.878	0.115	0.115	0.000	0.000	0.000	0.000
619	A	636	PHE	0	0.089	0.026	48.439	-0.005	-0.005	0.000	0.000	0.000	0.000
620	A	637	ASP	-1	-0.865	-0.907	49.047	-0.105	-0.105	0.000	0.000	0.000	0.000
621	A	638	GLU	-1	-0.849	-0.922	45.115	-0.126	-0.126	0.000	0.000	0.000	0.000
622	A	639	ILE	0	-0.057	-0.024	44.492	-0.003	-0.003	0.000	0.000	0.000	0.000
623	A	640	ILE	0	0.052	0.031	48.450	0.003	0.003	0.000	0.000	0.000	0.000
624	A	641	ASP	-1	-0.901	-0.960	50.644	-0.091	-0.091	0.000	0.000	0.000	0.000
625	A	642	ALA	0	-0.038	-0.021	47.854	0.001	0.001	0.000	0.000	0.000	0.000
626	A	643	ILE	0	0.034	0.016	49.809	0.002	0.002	0.000	0.000	0.000	0.000
627	A	644	ARG	1	0.826	0.900	52.042	0.075	0.075	0.000	0.000	0.000	0.000
628	A	645	ALA	0	-0.011	0.001	50.981	0.004	0.004	0.000	0.000	0.000	0.000
629	A	646	LEU	0	0.004	0.019	49.006	0.001	0.001	0.000	0.000	0.000	0.000
630	A	647	ASP	-1	-0.873	-0.913	52.778	-0.065	-0.065	0.000	0.000	0.000	0.000
631	A	648	ALA	0	0.031	0.028	54.867	0.003	0.003	0.000	0.000	0.000	0.000
632	A	649	ASP	-1	-0.765	-0.857	56.882	-0.059	-0.059	0.000	0.000	0.000	0.000
633	A	650	VAL	0	-0.052	-0.026	58.899	0.001	0.001	0.000	0.000	0.000	0.000
634	A	651	ILE	0	0.045	0.017	52.324	-0.002	-0.002	0.000	0.000	0.000	0.000
635	A	652	SER	0	-0.036	-0.018	55.555	0.002	0.002	0.000	0.000	0.000	0.000
636	A	653	ILE	0	-0.027	-0.009	53.565	-0.002	-0.002	0.000	0.000	0.000	0.000
637	A	673	LEU	0	-0.018	-0.006	57.798	0.000	0.000	0.000	0.000	0.000	0.000
638	A	674	GLY	0	-0.012	-0.010	61.937	0.001	0.001	0.000	0.000	0.000	0.000
639	A	675	ILE	0	-0.047	-0.031	58.449	-0.003	-0.003	0.000	0.000	0.000	0.000
640	A	676	GLY	0	0.028	0.003	59.099	0.003	0.003	0.000	0.000	0.000	0.000
641	A	677	LEU	0	-0.040	-0.028	59.135	-0.003	-0.003	0.000	0.000	0.000	0.000
642	A	678	GLY	0	0.037	0.033	57.849	0.002	0.002	0.000	0.000	0.000	0.000
643	A	679	VAL	0	-0.060	-0.039	58.917	0.000	0.000	0.000	0.000	0.000	0.000
644	A	680	TYR	0	-0.032	-0.041	59.367	0.002	0.002	0.000	0.000	0.000	0.000
645	A	681	ASP	-1	-0.842	-0.918	54.561	-0.073	-0.073	0.000	0.000	0.000	0.000
646	A	682	ILE	0	-0.035	-0.010	52.208	0.002	0.002	0.000	0.000	0.000	0.000
647	A	683	HIS	0	-0.030	-0.007	49.674	0.000	0.000	0.000	0.000	0.000	0.000
648	A	684	SER	0	-0.017	-0.010	52.999	0.000	0.000	0.000	0.000	0.000	0.000
649	A	685	PRO	0	0.002	-0.003	55.539	0.001	0.001	0.000	0.000	0.000	0.000
650	A	686	ARG	1	0.821	0.902	58.400	0.056	0.056	0.000	0.000	0.000	0.000
651	A	687	VAL	0	0.022	0.007	60.813	-0.001	-0.001	0.000	0.000	0.000	0.000
652	A	688	PRO	0	-0.021	-0.003	62.552	0.001	0.001	0.000	0.000	0.000	0.000
653	A	689	THR	0	0.076	0.021	64.972	0.001	0.001	0.000	0.000	0.000	0.000
654	A	690	LYS	1	0.920	0.934	68.156	0.038	0.038	0.000	0.000	0.000	0.000
655	A	691	GLU	-1	-0.944	-0.974	70.214	-0.042	-0.042	0.000	0.000	0.000	0.000
656	A	692	GLU	-1	-0.848	-0.896	64.707	-0.054	-0.054	0.000	0.000	0.000	0.000
657	A	693	VAL	0	-0.011	-0.017	64.330	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	694	VAL	0	-0.012	-0.006	66.337	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	695	ALA	0	0.010	0.017	66.786	0.000	0.000	0.000	0.000	0.000	0.000
660	A	696	ASN	0	-0.055	-0.030	62.631	-0.002	-0.002	0.000	0.000	0.000	0.000
661	A	697	ILE	0	0.012	0.012	64.004	-0.002	-0.002	0.000	0.000	0.000	0.000
662	A	698	GLU	-1	-0.921	-0.960	66.025	-0.046	-0.046	0.000	0.000	0.000	0.000
663	A	699	ARG	1	0.845	0.919	61.839	0.063	0.063	0.000	0.000	0.000	0.000
664	A	700	PRO	0	0.006	0.000	62.408	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	701	LEU	0	-0.006	0.018	64.422	0.000	0.000	0.000	0.000	0.000	0.000
666	A	702	ARG	1	0.903	0.964	66.640	0.055	0.055	0.000	0.000	0.000	0.000
667	A	703	GLN	0	-0.056	-0.039	61.992	0.000	0.000	0.000	0.000	0.000	0.000
668	A	704	LEU	0	0.050	0.029	62.466	0.001	0.001	0.000	0.000	0.000	0.000
669	A	705	SER	0	0.030	0.020	66.853	0.001	0.001	0.000	0.000	0.000	0.000
670	A	706	PRO	0	0.069	0.005	68.182	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	707	THR	0	-0.033	-0.009	69.382	0.000	0.000	0.000	0.000	0.000	0.000
672	A	708	GLN	0	0.009	0.009	64.477	0.000	0.000	0.000	0.000	0.000	0.000
673	A	709	PHE	0	0.020	0.022	62.841	-0.002	-0.002	0.000	0.000	0.000	0.000
674	A	710	TRP	0	0.059	0.030	62.733	0.002	0.002	0.000	0.000	0.000	0.000
675	A	711	VAL	0	-0.025	-0.016	63.622	-0.001	-0.001	0.000	0.000	0.000	0.000
676	A	712	ASN	0	-0.006	-0.014	58.475	0.002	0.002	0.000	0.000	0.000	0.000
677	A	713	PRO	0	-0.001	0.002	58.277	-0.001	-0.001	0.000	0.000	0.000	0.000
678	A	714	ASP	-1	-0.842	-0.933	54.301	-0.071	-0.071	0.000	0.000	0.000	0.000
679	A	716	GLY	0	0.064	0.051	52.213	-0.001	-0.001	0.000	0.000	0.000	0.000
680	A	717	LEU	0	0.008	-0.018	53.533	0.001	0.001	0.000	0.000	0.000	0.000
681	A	718	LYS	1	0.898	0.964	50.516	0.062	0.062	0.000	0.000	0.000	0.000
682	A	719	THR	0	-0.049	-0.013	49.570	0.001	0.001	0.000	0.000	0.000	0.000
683	A	720	ARG	1	0.796	0.932	52.874	0.055	0.055	0.000	0.000	0.000	0.000
684	A	721	GLN	0	0.053	0.017	56.453	0.002	0.002	0.000	0.000	0.000	0.000
685	A	722	GLU	-1	-0.759	-0.829	59.320	-0.039	-0.039	0.000	0.000	0.000	0.000
686	A	723	PRO	0	0.017	0.006	62.344	0.000	0.000	0.000	0.000	0.000	0.000
687	A	724	GLU	-1	-0.848	-0.925	59.902	-0.049	-0.049	0.000	0.000	0.000	0.000
688	A	725	THR	0	0.013	-0.010	60.361	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	726	ILE	0	0.016	0.004	62.400	0.000	0.000	0.000	0.000	0.000	0.000
690	A	727	ALA	0	-0.021	-0.013	65.885	0.000	0.000	0.000	0.000	0.000	0.000
691	A	728	ALA	0	-0.019	-0.017	63.266	0.000	0.000	0.000	0.000	0.000	0.000
692	A	729	LEU	0	0.025	0.009	62.172	-0.001	-0.001	0.000	0.000	0.000	0.000
693	A	730	LYS	1	0.982	1.000	65.795	0.036	0.036	0.000	0.000	0.000	0.000
694	A	731	VAL	0	-0.057	-0.035	66.731	0.001	0.001	0.000	0.000	0.000	0.000
695	A	732	LEU	0	0.025	0.025	63.367	0.000	0.000	0.000	0.000	0.000	0.000
696	A	733	VAL	0	0.044	0.037	67.433	0.000	0.000	0.000	0.000	0.000	0.000
697	A	734	ALA	0	-0.033	-0.021	70.163	0.001	0.001	0.000	0.000	0.000	0.000
698	A	735	ALA	0	-0.019	-0.013	69.170	0.001	0.001	0.000	0.000	0.000	0.000
699	A	736	THR	0	0.015	0.003	68.637	-0.001	-0.001	0.000	0.000	0.000	0.000
700	A	737	LYS	1	0.873	0.914	70.841	0.039	0.039	0.000	0.000	0.000	0.000
701	A	738	GLU	-1	-0.856	-0.904	74.020	-0.039	-0.039	0.000	0.000	0.000	0.000
702	A	739	VAL	0	0.016	-0.009	70.730	0.001	0.001	0.000	0.000	0.000	0.000
703	A	740	ARG	1	0.738	0.866	70.448	0.043	0.043	0.000	0.000	0.000	0.000
704	A	741	GLN	0	-0.061	-0.012	75.187	0.001	0.001	0.000	0.000	0.000	0.000
705	A	742	LYS	1	0.860	0.939	74.843	0.042	0.042	0.000	0.000	0.000	0.000

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