FMO DATABASE

FMODB ID: 37J8L

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:

Apendix: None

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	705
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17832592.299245
FMO2-HF: Nuclear repulsion	17558453.547562
FMO2-HF: Total energy	-274138.751684
FMO2-MP2: Total energy	-274958.791616

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.
-27.613	-36.641	27.817	-11.167	-7.62	-0.097

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 : -0.129 / q_NPA : -0.068

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	0.810	0.906	3.746	3.946	5.282	-0.008	-0.487	-0.841	0.002
4	A	4	VAL	0	-0.005	0.039	5.946	0.191	0.191	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.002	-0.042	9.021	0.303	0.303	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.056	-0.011	12.396	0.015	0.015	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.019	0.016	16.136	0.026	0.026	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.017	-0.004	19.243	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.111	-0.075	21.155	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.031	0.021	23.183	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.800	0.890	26.600	0.176	0.176	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.035	-0.031	29.197	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.103	0.056	29.336	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.826	-0.904	27.345	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.043	-0.011	30.608	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.885	0.942	33.356	0.082	0.082	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.792	-0.921	33.379	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	18	TRP	0	-0.005	0.016	32.572	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.821	0.891	34.654	0.080	0.080	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.897	0.961	37.094	0.056	0.056	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.006	0.022	35.703	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.005	-0.005	36.854	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.837	-0.879	39.782	-0.068	-0.068	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.001	0.005	42.372	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.074	-0.053	41.838	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	TRP	0	-0.029	-0.021	40.230	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.048	-0.011	45.704	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.017	-0.006	47.423	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.860	0.917	46.798	0.034	0.034	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.053	0.033	41.117	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.017	0.012	44.102	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.916	0.932	41.934	0.038	0.038	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.022	0.010	40.196	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.856	-0.932	39.045	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.053	-0.003	37.769	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.009	-0.031	35.669	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.006	0.008	34.284	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.079	0.038	33.937	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.034	-0.027	32.588	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.924	0.962	29.423	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.938	-0.963	28.949	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.006	0.002	28.730	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.793	0.874	26.086	0.067	0.067	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.008	-0.012	24.450	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.882	-0.932	23.762	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.049	-0.039	23.116	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.012	0.008	19.758	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.959	0.976	18.797	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.769	0.874	19.109	0.115	0.115	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.025	-0.007	16.357	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.010	-0.005	14.214	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.063	-0.045	14.235	0.063	0.063	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.018	0.015	14.932	0.039	0.039	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.020	-0.021	11.009	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.019	-0.031	9.459	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.900	-0.939	6.503	-0.718	-0.718	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.026	-0.015	9.205	0.100	0.100	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.002	0.021	12.169	-0.062	-0.062	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.050	0.009	15.387	0.029	0.029	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.022	0.010	18.444	0.047	0.047	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.015	-0.020	21.427	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.829	-0.909	23.055	-0.230	-0.230	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.025	0.011	25.730	0.013	0.013	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.040	-0.009	27.511	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.037	-0.018	31.188	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.034	-0.024	34.219	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.720	-0.835	33.376	-0.156	-0.156	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.088	0.069	29.367	0.015	0.015	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.002	0.013	31.204	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.018	-0.006	33.470	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.809	-0.897	31.658	-0.120	-0.120	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.012	-0.001	29.569	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.013	0.031	33.576	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.009	0.014	37.249	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.009	0.018	30.030	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.016	-0.003	30.324	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.034	-0.028	36.394	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.029	0.012	38.089	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.006	-0.005	40.672	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.038	0.032	43.332	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.924	0.950	46.154	0.067	0.067	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.728	0.851	47.082	0.077	0.077	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.061	0.023	46.880	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.071	-0.036	48.134	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.893	0.940	49.190	0.044	0.044	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.904	-0.936	48.304	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.000	0.003	47.652	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.020	-0.016	41.293	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.836	-0.919	41.570	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.014	-0.023	38.271	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.761	-0.855	41.178	-0.049	-0.049	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.006	0.024	43.302	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.060	-0.043	34.833	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.047	-0.006	38.684	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.000	0.024	42.646	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.018	0.013	42.120	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.006	-0.003	40.626	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.874	0.942	42.426	0.066	0.066	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.025	0.015	45.418	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.009	-0.020	48.394	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.935	0.966	51.058	0.038	0.038	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.916	-0.962	54.026	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.056	-0.027	51.160	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.054	0.035	50.176	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.060	0.021	45.594	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.068	-0.041	43.091	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.042	-0.017	44.411	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	MET	0	0.012	0.014	40.089	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.908	0.951	38.943	0.123	0.123	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.930	0.990	36.904	0.164	0.164	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.001	-0.002	27.965	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.041	0.013	30.399	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.014	-0.015	31.079	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.019	0.011	29.498	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.061	0.028	32.532	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.064	-0.063	32.015	0.011	0.011	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.059	-0.042	34.064	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.061	-0.040	34.240	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.021	-0.031	36.106	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.040	-0.028	37.992	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.000	0.012	36.767	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.737	-0.858	39.972	-0.084	-0.084	0.000	0.000	0.000	0.000
123	A	123	TRP	0	0.015	0.014	37.013	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.018	-0.030	43.522	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.962	0.973	46.335	0.067	0.067	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.031	-0.003	44.396	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.988	0.997	42.608	0.060	0.060	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.050	0.026	37.756	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.817	0.899	38.244	0.070	0.070	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.038	0.022	32.725	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.064	-0.024	36.570	0.011	0.011	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.007	-0.001	34.345	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.075	0.031	31.243	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.916	0.968	28.131	0.147	0.147	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.000	0.006	24.235	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.012	0.016	26.173	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.871	-0.953	26.820	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.042	-0.025	25.651	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.007	0.005	18.851	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.016	-0.007	22.710	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.806	-0.864	24.628	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.016	-0.010	20.498	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.836	0.930	18.070	0.013	0.013	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.960	-0.963	20.363	0.060	0.060	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.086	-0.032	20.074	0.022	0.022	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.031	-0.031	15.863	0.023	0.023	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.049	0.026	15.605	0.014	0.014	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.931	-0.985	13.681	0.052	0.052	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.945	0.992	10.250	-0.236	-0.236	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.066	-0.013	13.455	-0.093	-0.093	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.894	0.939	14.544	0.608	0.608	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.024	-0.019	17.071	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.003	0.020	19.630	-0.041	-0.041	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.067	-0.043	21.868	0.040	0.040	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.020	0.019	24.426	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.040	0.025	26.330	0.019	0.019	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.044	-0.026	27.115	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.006	0.014	28.373	0.014	0.014	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.046	0.002	28.381	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.005	-0.018	30.848	0.013	0.013	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.054	-0.030	32.734	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.004	0.017	33.723	0.008	0.008	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.022	0.010	32.495	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.027	-0.008	36.187	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.021	-0.004	38.957	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.005	-0.020	42.702	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.038	-0.011	39.834	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.909	-0.952	43.177	-0.092	-0.092	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.891	-0.946	41.995	-0.107	-0.107	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.052	0.014	33.965	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.029	-0.006	36.498	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.014	0.004	37.549	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.029	0.023	38.571	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.056	0.048	32.493	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.924	0.960	33.730	0.121	0.121	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.103	-0.075	35.715	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.054	0.012	33.308	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.028	0.008	29.977	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.002	-0.011	30.971	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.001	0.018	32.408	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.016	-0.014	27.009	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.921	0.987	27.555	0.090	0.090	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.066	-0.021	27.823	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.023	0.006	26.179	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.052	0.005	23.440	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.014	-0.014	23.867	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.939	-0.981	25.437	-0.068	-0.068	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.005	-0.002	22.223	0.011	0.011	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.051	0.031	20.110	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.908	0.968	21.796	0.045	0.045	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.063	-0.034	23.706	0.019	0.019	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.016	-0.021	19.942	0.018	0.018	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.052	-0.002	17.834	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.047	0.020	13.493	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.045	-0.072	8.510	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.028	-0.010	14.560	0.050	0.050	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.034	-0.029	17.649	-0.075	-0.075	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.024	-0.018	18.802	0.052	0.052	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.790	-0.855	21.906	-0.374	-0.374	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.739	-0.839	23.656	-0.206	-0.206	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.042	0.012	25.426	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.032	0.027	26.630	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.014	-0.013	25.934	0.014	0.014	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.063	0.053	25.186	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.064	-0.043	27.841	0.016	0.016	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.786	-0.913	31.643	-0.199	-0.199	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.860	-0.914	34.549	-0.163	-0.163	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.034	0.019	31.217	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.955	0.973	31.964	0.167	0.167	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.960	-0.970	33.406	-0.154	-0.154	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.104	-0.085	31.751	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.014	0.012	28.777	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.027	-0.029	29.772	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.010	0.013	31.611	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.059	0.031	26.475	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.977	0.987	26.995	0.178	0.178	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.055	-0.033	27.848	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.014	-0.009	27.047	0.008	0.008	0.000	0.000	0.000	0.000
219	A	219	TYR	0	0.017	-0.046	22.875	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.013	0.017	24.236	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.099	-0.048	26.226	0.017	0.017	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.017	-0.011	23.849	0.015	0.015	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.028	0.030	22.094	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.823	0.898	23.032	0.132	0.132	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.912	-0.946	25.794	-0.094	-0.094	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.087	-0.041	21.884	0.017	0.017	0.000	0.000	0.000	0.000
227	A	227	PRO	0	-0.003	-0.008	21.484	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.902	-0.944	18.480	-0.111	-0.111	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.066	-0.016	17.221	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.945	0.992	11.008	0.360	0.360	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.022	-0.032	15.326	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.021	0.017	13.792	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.016	-0.010	16.628	0.057	0.057	0.000	0.000	0.000	0.000
234	A	234	GLN	0	0.017	0.010	17.574	-0.084	-0.084	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.070	-0.025	20.010	0.060	0.060	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.032	-0.081	21.242	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	237	PHE	0	-0.041	-0.039	23.689	0.033	0.033	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.785	-0.859	25.589	-0.269	-0.269	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.006	-0.002	24.241	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.086	-0.037	21.321	0.024	0.024	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.024	0.005	24.640	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.893	-0.964	26.931	-0.244	-0.244	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.053	0.016	22.828	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.015	-0.003	23.284	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.032	-0.001	25.060	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.022	-0.009	23.658	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.009	0.013	20.197	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	GLN	0	-0.063	-0.030	20.175	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.049	-0.007	21.441	0.031	0.031	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.070	-0.025	20.442	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.005	-0.004	17.647	0.028	0.028	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.846	-0.934	12.948	-0.444	-0.444	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.013	-0.002	12.260	-0.103	-0.103	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.005	0.005	14.071	0.112	0.112	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.003	0.009	15.088	-0.110	-0.110	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.026	-0.006	16.610	0.096	0.096	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.688	-0.843	17.871	-0.526	-0.526	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.013	-0.019	15.728	0.027	0.027	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.031	-0.003	19.709	0.013	0.013	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.083	-0.098	22.119	0.050	0.050	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.041	0.021	23.459	0.033	0.033	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.063	-0.013	20.776	-0.027	-0.027	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.878	-0.947	22.653	-0.360	-0.360	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.789	-0.894	24.713	-0.315	-0.315	0.000	0.000	0.000	0.000
265	A	265	ASN	0	0.013	-0.003	20.026	0.013	0.013	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.002	0.002	18.820	-0.044	-0.044	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.947	-0.974	20.826	-0.323	-0.323	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.025	-0.022	21.121	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.014	0.008	15.683	0.006	0.006	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.926	0.959	18.176	0.498	0.498	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.056	-0.022	20.210	0.031	0.031	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.021	0.012	17.742	0.029	0.029	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.044	-0.017	18.239	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	PHE	0	0.026	-0.005	15.260	0.021	0.021	0.000	0.000	0.000	0.000
275	A	275	LYS	1	1.003	1.014	12.275	0.506	0.506	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.045	-0.028	12.641	-0.044	-0.044	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.818	0.916	13.217	0.515	0.515	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.724	-0.807	7.719	-1.806	-1.806	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.002	-0.016	10.377	0.207	0.207	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.026	-0.011	10.813	-0.278	-0.278	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.029	0.001	12.323	0.203	0.203	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.005	0.001	14.152	-0.050	-0.050	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.018	-0.009	13.371	0.070	0.070	0.000	0.000	0.000	0.000
284	A	284	ILE	0	0.013	0.026	15.207	0.055	0.055	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.739	-0.858	17.810	-0.328	-0.328	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.025	-0.011	21.576	0.017	0.017	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.885	0.938	22.370	0.278	0.278	0.000	0.000	0.000	0.000
288	A	288	ASN	0	0.057	0.039	24.922	0.035	0.035	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.030	-0.028	24.806	-0.020	-0.020	0.000	0.000	0.000	0.000
290	A	290	TRP	0	0.004	0.015	25.028	0.021	0.021	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.064	-0.028	21.162	-0.030	-0.030	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.003	-0.027	17.399	0.007	0.007	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.822	-0.892	19.718	-0.309	-0.309	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.008	-0.034	14.924	-0.057	-0.057	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.078	0.055	15.963	-0.076	-0.076	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.970	0.990	17.643	0.341	0.341	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.064	-0.051	14.137	-0.044	-0.044	0.000	0.000	0.000	0.000
298	A	298	SER	0	0.020	0.009	12.757	-0.137	-0.137	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.064	0.053	13.338	-0.102	-0.102	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.065	-0.031	15.693	-0.029	-0.029	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.001	-0.026	10.131	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.877	-0.925	11.250	-0.950	-0.950	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.057	-0.026	12.306	0.053	0.053	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.073	-0.045	11.670	0.047	0.047	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.941	-0.969	6.104	-3.119	-3.119	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.975	-0.967	9.762	-0.635	-0.635	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.073	-0.032	12.047	0.134	0.134	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.107	-0.054	10.306	0.007	0.007	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.047	-0.011	9.460	-0.059	-0.059	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.019	-0.015	5.811	-0.127	-0.127	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.041	0.027	5.533	0.567	0.567	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.030	-0.008	6.460	-0.999	-0.999	0.000	0.000	0.000	0.000
313	A	313	ILE	0	0.008	0.018	7.519	0.432	0.432	0.000	0.000	0.000	0.000
314	A	314	GLN	0	0.003	-0.014	10.544	0.091	0.091	0.000	0.000	0.000	0.000
315	A	315	PRO	0	-0.011	-0.008	13.792	0.008	0.008	0.000	0.000	0.000	0.000
316	A	316	SER	0	-0.033	-0.008	17.253	-0.040	-0.040	0.000	0.000	0.000	0.000
317	A	317	CYS	0	-0.036	-0.003	19.995	0.017	0.017	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.005	0.014	21.199	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	319	LEU	0	0.038	0.012	18.936	0.017	0.017	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.055	-0.030	23.029	0.027	0.027	0.000	0.000	0.000	0.000
321	A	321	HIS	0	-0.049	-0.040	25.870	0.032	0.032	0.000	0.000	0.000	0.000
322	A	322	VAL	0	0.009	0.034	23.805	0.003	0.003	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.012	0.016	27.144	0.006	0.006	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.020	-0.001	25.609	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	325	THR	0	-0.063	-0.050	24.704	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	THR	0	0.056	0.036	25.037	0.015	0.015	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.893	0.947	25.549	0.068	0.068	0.000	0.000	0.000	0.000
328	A	328	ASN	0	-0.030	-0.020	27.954	0.016	0.016	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.741	-0.858	30.934	-0.086	-0.086	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.020	-0.042	32.724	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.903	-0.944	34.894	-0.048	-0.048	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.047	-0.005	31.574	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.791	-0.897	34.689	-0.061	-0.061	0.000	0.000	0.000	0.000
334	A	334	PRO	0	-0.032	-0.036	31.643	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	335	VAL	0	-0.005	0.012	30.013	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.020	0.015	29.533	-0.012	-0.012	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.902	0.947	28.129	0.053	0.053	0.000	0.000	0.000	0.000
338	A	338	ASN	0	-0.040	-0.024	25.867	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	339	GLY	0	0.035	0.029	24.555	-0.012	-0.012	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.070	-0.021	25.590	-0.020	-0.020	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.016	-0.017	21.075	0.003	0.003	0.000	0.000	0.000	0.000
342	A	342	PHE	0	-0.065	-0.022	23.177	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	343	ALA	0	0.009	-0.008	21.980	-0.023	-0.023	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.714	-0.853	20.214	-0.176	-0.176	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.750	-0.871	19.111	-0.162	-0.162	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.864	0.942	17.888	0.303	0.303	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.052	-0.012	15.534	-0.083	-0.083	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.033	-0.014	13.863	-0.031	-0.031	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.832	-0.932	13.345	-0.408	-0.408	0.000	0.000	0.000	0.000
350	A	350	VAL	0	0.013	0.011	10.563	-0.076	-0.076	0.000	0.000	0.000	0.000
351	A	351	LYS	1	0.920	0.981	6.741	-0.331	-0.331	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.959	0.956	8.343	0.029	0.029	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.001	0.016	9.724	0.009	0.009	0.000	0.000	0.000	0.000
354	A	354	ALA	0	0.028	0.010	5.068	-0.039	-0.039	0.000	0.000	0.000	0.000
355	A	355	GLH	0	-0.137	-0.083	4.897	-0.384	-0.346	-0.001	-0.004	-0.032	0.000
356	A	356	HIS	0	0.030	0.018	6.321	0.251	0.251	0.000	0.000	0.000	0.000
357	A	357	LEU	0	0.041	0.032	6.263	0.261	0.261	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.748	-0.841	1.679	-15.714	-27.597	27.156	-9.909	-5.364	-0.105
359	A	359	GLY	0	-0.015	-0.006	4.607	1.345	1.478	-0.001	-0.020	-0.111	0.000
360	A	360	ARG	1	0.801	0.904	2.860	-9.508	-8.160	0.671	-0.747	-1.272	0.006
361	A	361	GLU	-1	-0.925	-0.954	8.023	0.087	0.087	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.836	-0.925	11.134	0.202	0.202	0.000	0.000	0.000	0.000
363	A	363	PRO	0	0.009	-0.002	13.006	-0.092	-0.092	0.000	0.000	0.000	0.000
364	A	364	ALA	0	-0.040	-0.028	14.875	-0.045	-0.045	0.000	0.000	0.000	0.000
365	A	365	TYR	0	-0.040	-0.033	12.800	-0.016	-0.016	0.000	0.000	0.000	0.000
366	A	366	ASP	-1	-0.789	-0.916	15.107	-0.147	-0.147	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.072	-0.022	18.292	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	368	HIS	1	0.852	0.939	17.578	0.277	0.277	0.000	0.000	0.000	0.000
369	A	369	ILE	0	-0.010	-0.010	17.255	-0.013	-0.013	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.023	0.031	20.753	0.005	0.005	0.000	0.000	0.000	0.000
371	A	371	HIS	0	-0.038	-0.031	23.195	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	372	PHE	0	-0.009	0.004	22.279	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	ASP	-1	-0.867	-0.955	24.329	-0.165	-0.165	0.000	0.000	0.000	0.000
374	A	374	ALA	0	-0.077	-0.037	26.521	0.009	0.009	0.000	0.000	0.000	0.000
375	A	375	LEU	0	-0.036	-0.012	27.242	0.006	0.006	0.000	0.000	0.000	0.000
376	A	376	GLN	0	-0.019	-0.018	26.431	0.007	0.007	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.035	-0.008	30.159	0.004	0.004	0.000	0.000	0.000	0.000
378	A	378	ALA	0	-0.010	0.010	32.601	0.011	0.011	0.000	0.000	0.000	0.000
379	A	379	ASP	-1	-0.856	-0.925	34.477	-0.077	-0.077	0.000	0.000	0.000	0.000
380	A	380	PHE	0	-0.002	-0.010	32.976	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	ARG	1	0.797	0.909	28.896	0.156	0.156	0.000	0.000	0.000	0.000
382	A	382	ASN	0	-0.067	-0.036	35.052	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	383	VAL	0	0.013	0.021	38.668	0.008	0.008	0.000	0.000	0.000	0.000
384	A	384	LYS	1	0.882	0.950	41.931	0.067	0.067	0.000	0.000	0.000	0.000
385	A	385	LEU	0	0.024	0.009	42.190	0.004	0.004	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.904	-0.968	45.964	-0.067	-0.067	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.893	-0.933	47.812	-0.079	-0.079	0.000	0.000	0.000	0.000
388	A	388	LEU	0	0.102	0.026	45.097	0.002	0.002	0.000	0.000	0.000	0.000
389	A	389	SER	0	-0.101	-0.045	49.223	0.002	0.002	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.853	0.915	51.665	0.065	0.065	0.000	0.000	0.000	0.000
391	A	391	VAL	0	0.006	0.019	51.132	0.003	0.003	0.000	0.000	0.000	0.000
392	A	392	ALA	0	-0.029	-0.005	53.270	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	393	THR	0	0.030	0.010	50.693	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	LYS	1	0.987	0.981	53.457	0.067	0.067	0.000	0.000	0.000	0.000
395	A	395	ARG	1	0.902	0.962	56.576	0.064	0.064	0.000	0.000	0.000	0.000
396	A	396	PRO	0	-0.033	-0.010	59.596	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	SER	0	-0.065	-0.055	62.929	0.002	0.002	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.894	-0.950	62.613	-0.057	-0.057	0.000	0.000	0.000	0.000
399	A	399	PHE	0	0.083	0.026	62.058	0.002	0.002	0.000	0.000	0.000	0.000
400	A	400	ALA	0	-0.029	-0.005	63.813	0.001	0.001	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.934	0.971	66.865	0.053	0.053	0.000	0.000	0.000	0.000
402	A	402	ARG	1	0.744	0.860	60.117	0.064	0.064	0.000	0.000	0.000	0.000
403	A	403	ARG	1	0.898	0.967	66.717	0.054	0.054	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.918	-0.959	67.797	-0.045	-0.045	0.000	0.000	0.000	0.000
405	A	405	ILE	0	0.015	0.006	68.864	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	GLN	0	-0.035	-0.025	63.440	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	GLN	0	-0.019	0.002	68.995	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	GLU	-1	-0.982	-0.989	71.595	-0.039	-0.039	0.000	0.000	0.000	0.000
409	A	409	LYS	1	0.838	0.910	67.207	0.047	0.047	0.000	0.000	0.000	0.000
410	A	410	LEU	0	-0.047	-0.034	66.500	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	HIS	0	-0.031	0.003	71.189	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	LEU	0	-0.003	0.009	67.503	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	PRO	0	-0.024	-0.007	71.425	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	LEU	0	0.005	-0.014	71.516	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	415	LEU	0	-0.021	0.000	67.900	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	PRO	0	0.008	0.019	66.858	0.001	0.001	0.000	0.000	0.000	0.000
417	A	417	THR	0	0.000	-0.005	66.089	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	418	THR	0	-0.012	-0.022	61.385	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	THR	0	-0.006	-0.015	59.891	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	420	ILE	0	-0.016	-0.013	53.898	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	GLY	0	0.082	0.040	55.731	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	422	SER	0	-0.002	0.010	53.587	0.002	0.002	0.000	0.000	0.000	0.000
423	A	423	PHE	0	-0.014	-0.004	55.713	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	PRO	0	-0.044	-0.018	56.269	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	425	GLN	0	0.039	0.034	51.573	0.002	0.002	0.000	0.000	0.000	0.000
426	A	443	ASP	-1	-0.913	-0.950	55.436	-0.035	-0.035	0.000	0.000	0.000	0.000
427	A	444	ALA	0	0.028	-0.008	57.873	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	445	GLU	-1	-0.952	-0.977	60.599	-0.028	-0.028	0.000	0.000	0.000	0.000
429	A	446	TYR	0	0.014	0.004	53.845	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	447	LYS	1	0.962	0.995	58.530	0.042	0.042	0.000	0.000	0.000	0.000
431	A	448	GLN	0	0.019	-0.022	59.953	0.000	0.000	0.000	0.000	0.000	0.000
432	A	449	PHE	0	-0.038	0.002	58.187	0.000	0.000	0.000	0.000	0.000	0.000
433	A	450	ILE	0	0.008	0.002	56.448	0.000	0.000	0.000	0.000	0.000	0.000
434	A	451	GLN	0	-0.038	-0.016	60.243	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	452	ALA	0	0.009	0.019	63.244	0.000	0.000	0.000	0.000	0.000	0.000
436	A	453	GLU	-1	-0.804	-0.904	60.394	-0.040	-0.040	0.000	0.000	0.000	0.000
437	A	454	ILE	0	-0.044	-0.026	59.797	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	455	GLU	-1	-0.863	-0.940	63.160	-0.033	-0.033	0.000	0.000	0.000	0.000
439	A	456	ARG	1	0.713	0.846	63.365	0.039	0.039	0.000	0.000	0.000	0.000
440	A	457	TRP	0	0.033	-0.021	61.809	0.000	0.000	0.000	0.000	0.000	0.000
441	A	458	ILE	0	-0.021	0.026	65.375	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	459	ARG	1	0.794	0.881	67.185	0.035	0.035	0.000	0.000	0.000	0.000
443	A	460	ILE	0	-0.004	0.019	66.001	0.000	0.000	0.000	0.000	0.000	0.000
444	A	461	GLN	0	-0.048	-0.058	63.558	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	462	GLU	-1	-0.805	-0.886	67.965	-0.036	-0.036	0.000	0.000	0.000	0.000
446	A	463	ASP	-1	-0.954	-0.975	71.382	-0.033	-0.033	0.000	0.000	0.000	0.000
447	A	464	LEU	0	-0.180	-0.089	67.219	0.000	0.000	0.000	0.000	0.000	0.000
448	A	465	ASP	-1	-0.892	-0.957	71.169	-0.039	-0.039	0.000	0.000	0.000	0.000
449	A	466	LEU	0	-0.049	-0.008	64.989	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	467	ASP	-1	-0.788	-0.896	68.570	-0.043	-0.043	0.000	0.000	0.000	0.000
451	A	468	VAL	0	-0.023	-0.006	63.761	0.000	0.000	0.000	0.000	0.000	0.000
452	A	469	LEU	0	0.021	0.023	64.512	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	470	VAL	0	-0.011	0.004	59.293	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	471	HIS	0	0.034	0.001	56.136	0.002	0.002	0.000	0.000	0.000	0.000
455	A	472	GLY	0	0.046	0.018	58.670	0.002	0.002	0.000	0.000	0.000	0.000
456	A	473	GLU	-1	-0.920	-0.968	52.576	-0.070	-0.070	0.000	0.000	0.000	0.000
457	A	474	PHE	0	-0.018	-0.015	53.918	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	475	GLU	-1	-0.807	-0.900	53.352	-0.056	-0.056	0.000	0.000	0.000	0.000
459	A	476	ARG	1	0.840	0.947	49.958	0.064	0.064	0.000	0.000	0.000	0.000
460	A	477	VAL	0	-0.026	-0.028	46.055	0.001	0.001	0.000	0.000	0.000	0.000
461	A	478	ASP	-1	-0.826	-0.912	42.575	-0.099	-0.099	0.000	0.000	0.000	0.000
462	A	479	MET	0	-0.006	0.003	45.378	0.001	0.001	0.000	0.000	0.000	0.000
463	A	480	VAL	0	0.002	0.019	40.458	0.000	0.000	0.000	0.000	0.000	0.000
464	A	481	GLU	-1	-0.958	-0.996	40.967	-0.085	-0.085	0.000	0.000	0.000	0.000
465	A	482	PHE	0	-0.009	-0.010	43.271	0.002	0.002	0.000	0.000	0.000	0.000
466	A	483	PHE	0	-0.005	-0.002	45.374	0.003	0.003	0.000	0.000	0.000	0.000
467	A	484	GLY	0	0.021	0.001	42.084	0.001	0.001	0.000	0.000	0.000	0.000
468	A	485	GLN	0	-0.065	-0.048	42.964	0.002	0.002	0.000	0.000	0.000	0.000
469	A	486	LYS	1	0.921	0.974	44.674	0.060	0.060	0.000	0.000	0.000	0.000
470	A	487	LEU	0	-0.027	0.016	43.535	0.001	0.001	0.000	0.000	0.000	0.000
471	A	488	ALA	0	0.044	0.025	42.848	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	489	GLY	0	0.051	0.017	38.722	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	490	PHE	0	-0.010	0.002	37.520	-0.011	-0.011	0.000	0.000	0.000	0.000
474	A	491	THR	0	0.013	0.013	34.933	0.009	0.009	0.000	0.000	0.000	0.000
475	A	492	THR	0	-0.020	0.006	37.146	-0.007	-0.007	0.000	0.000	0.000	0.000
476	A	493	THR	0	0.032	0.024	32.454	0.004	0.004	0.000	0.000	0.000	0.000
477	A	494	LYS	1	0.880	0.928	35.243	0.057	0.057	0.000	0.000	0.000	0.000
478	A	495	PHE	0	-0.078	-0.061	32.897	0.006	0.006	0.000	0.000	0.000	0.000
479	A	496	GLY	0	0.057	0.037	31.457	-0.005	-0.005	0.000	0.000	0.000	0.000
480	A	497	TRP	0	-0.094	-0.058	32.433	-0.004	-0.004	0.000	0.000	0.000	0.000
481	A	498	VAL	0	0.062	0.026	30.123	-0.007	-0.007	0.000	0.000	0.000	0.000
482	A	499	GLN	0	-0.037	-0.017	31.782	0.001	0.001	0.000	0.000	0.000	0.000
483	A	500	SER	0	-0.005	0.007	33.365	-0.007	-0.007	0.000	0.000	0.000	0.000
484	A	501	TYR	0	0.069	0.007	36.092	-0.005	-0.005	0.000	0.000	0.000	0.000
485	A	502	GLY	0	0.051	0.034	37.082	0.008	0.008	0.000	0.000	0.000	0.000
486	A	503	SER	0	-0.019	-0.042	36.668	-0.005	-0.005	0.000	0.000	0.000	0.000
487	A	504	ARG	1	0.901	0.962	38.629	0.081	0.081	0.000	0.000	0.000	0.000
488	A	505	ALA	0	0.021	0.009	35.484	-0.007	-0.007	0.000	0.000	0.000	0.000
489	A	506	VAL	0	0.050	0.022	35.387	0.008	0.008	0.000	0.000	0.000	0.000
490	A	507	LYS	1	0.887	0.947	35.237	0.081	0.081	0.000	0.000	0.000	0.000
491	A	508	PRO	0	-0.003	0.001	33.439	0.007	0.007	0.000	0.000	0.000	0.000
492	A	509	PRO	0	0.035	0.042	35.242	0.000	0.000	0.000	0.000	0.000	0.000
493	A	510	ILE	0	-0.017	-0.023	31.036	-0.010	-0.010	0.000	0.000	0.000	0.000
494	A	511	ILE	0	0.009	0.017	34.431	0.008	0.008	0.000	0.000	0.000	0.000
495	A	512	TYR	0	-0.010	-0.041	32.918	-0.012	-0.012	0.000	0.000	0.000	0.000
496	A	513	GLY	0	-0.014	0.001	33.612	-0.005	-0.005	0.000	0.000	0.000	0.000
497	A	514	ASP	-1	-0.820	-0.912	36.268	-0.117	-0.117	0.000	0.000	0.000	0.000
498	A	515	VAL	0	-0.022	-0.010	39.075	0.005	0.005	0.000	0.000	0.000	0.000
499	A	516	GLN	0	-0.026	-0.021	41.612	0.002	0.002	0.000	0.000	0.000	0.000
500	A	517	HIS	0	-0.026	-0.002	45.160	0.001	0.001	0.000	0.000	0.000	0.000
501	A	518	LEU	0	-0.017	-0.016	46.687	0.002	0.002	0.000	0.000	0.000	0.000
502	A	519	GLU	-1	-0.927	-0.968	49.972	-0.051	-0.051	0.000	0.000	0.000	0.000
503	A	520	PRO	0	-0.055	-0.020	51.829	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	521	ILE	0	-0.022	-0.018	48.398	0.000	0.000	0.000	0.000	0.000	0.000
505	A	522	THR	0	-0.056	-0.037	52.438	0.001	0.001	0.000	0.000	0.000	0.000
506	A	523	VAL	0	0.003	0.005	54.889	0.002	0.002	0.000	0.000	0.000	0.000
507	A	524	GLU	-1	-0.895	-0.948	58.032	-0.041	-0.041	0.000	0.000	0.000	0.000
508	A	525	GLU	-1	-0.844	-0.944	56.144	-0.049	-0.049	0.000	0.000	0.000	0.000
509	A	526	THR	0	-0.019	-0.014	57.891	0.001	0.001	0.000	0.000	0.000	0.000
510	A	527	VAL	0	0.010	-0.006	60.538	0.001	0.001	0.000	0.000	0.000	0.000
511	A	528	TYR	0	-0.032	0.003	62.914	0.002	0.002	0.000	0.000	0.000	0.000
512	A	529	ALA	0	0.042	0.009	62.841	0.001	0.001	0.000	0.000	0.000	0.000
513	A	530	GLN	0	-0.011	-0.020	64.727	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	531	SER	0	-0.113	-0.059	66.581	0.002	0.002	0.000	0.000	0.000	0.000
515	A	532	LEU	0	-0.036	-0.013	66.759	0.002	0.002	0.000	0.000	0.000	0.000
516	A	533	THR	0	-0.032	-0.022	68.260	0.000	0.000	0.000	0.000	0.000	0.000
517	A	534	ASP	-1	-0.932	-0.960	71.009	-0.036	-0.036	0.000	0.000	0.000	0.000
518	A	535	ARG	1	0.868	0.943	69.314	0.039	0.039	0.000	0.000	0.000	0.000
519	A	536	PRO	0	-0.001	-0.001	66.843	0.000	0.000	0.000	0.000	0.000	0.000
520	A	537	VAL	0	-0.002	0.009	62.282	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	538	LYS	1	0.779	0.883	58.429	0.060	0.060	0.000	0.000	0.000	0.000
522	A	539	GLY	0	-0.004	-0.002	57.987	0.001	0.001	0.000	0.000	0.000	0.000
523	A	540	MET	0	-0.057	-0.019	53.174	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	541	LEU	0	0.043	0.007	50.798	0.000	0.000	0.000	0.000	0.000	0.000
525	A	542	THR	0	-0.006	0.002	45.089	0.000	0.000	0.000	0.000	0.000	0.000
526	A	543	GLY	0	0.011	0.004	46.496	0.000	0.000	0.000	0.000	0.000	0.000
527	A	544	PRO	0	0.040	0.005	42.299	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	545	ILE	0	-0.014	0.021	40.891	-0.008	-0.008	0.000	0.000	0.000	0.000
529	A	546	THR	0	0.002	-0.043	40.164	-0.007	-0.007	0.000	0.000	0.000	0.000
530	A	547	ILE	0	0.008	0.015	40.128	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	548	THR	0	-0.054	-0.044	36.692	-0.004	-0.004	0.000	0.000	0.000	0.000
532	A	549	ASN	0	-0.006	0.000	35.931	-0.002	-0.002	0.000	0.000	0.000	0.000
533	A	550	TRP	0	-0.036	-0.027	35.729	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	551	SER	0	-0.028	-0.016	36.059	0.004	0.004	0.000	0.000	0.000	0.000
535	A	552	PHE	0	-0.049	-0.014	29.325	-0.009	-0.009	0.000	0.000	0.000	0.000
536	A	553	GLU	-1	-0.861	-0.952	32.017	-0.175	-0.175	0.000	0.000	0.000	0.000
537	A	554	ARG	1	0.791	0.887	30.707	0.132	0.132	0.000	0.000	0.000	0.000
538	A	555	THR	0	-0.031	-0.023	25.946	0.002	0.002	0.000	0.000	0.000	0.000
539	A	556	ASP	-1	-0.799	-0.888	28.154	-0.188	-0.188	0.000	0.000	0.000	0.000
540	A	557	ILE	0	-0.028	0.002	29.397	0.006	0.006	0.000	0.000	0.000	0.000
541	A	558	PRO	0	-0.017	-0.005	32.519	-0.009	-0.009	0.000	0.000	0.000	0.000
542	A	559	ARG	1	0.894	0.934	33.872	0.185	0.185	0.000	0.000	0.000	0.000
543	A	560	ASP	-1	-0.851	-0.919	35.772	-0.143	-0.143	0.000	0.000	0.000	0.000
544	A	561	GLN	0	0.011	0.003	36.651	0.003	0.003	0.000	0.000	0.000	0.000
545	A	562	LEU	0	0.019	0.014	35.124	0.010	0.010	0.000	0.000	0.000	0.000
546	A	563	PHE	0	0.003	-0.018	37.975	0.008	0.008	0.000	0.000	0.000	0.000
547	A	564	ASN	0	0.040	0.001	41.072	0.009	0.009	0.000	0.000	0.000	0.000
548	A	565	GLN	0	-0.042	-0.008	39.009	0.006	0.006	0.000	0.000	0.000	0.000
549	A	566	ILE	0	0.014	0.007	39.701	0.006	0.006	0.000	0.000	0.000	0.000
550	A	567	GLY	0	0.015	0.006	43.801	0.005	0.005	0.000	0.000	0.000	0.000
551	A	568	LEU	0	-0.021	-0.022	45.660	0.005	0.005	0.000	0.000	0.000	0.000
552	A	569	ALA	0	0.026	0.024	46.029	0.004	0.004	0.000	0.000	0.000	0.000
553	A	570	ILE	0	-0.005	-0.001	46.556	0.004	0.004	0.000	0.000	0.000	0.000
554	A	571	LYS	1	0.875	0.955	49.708	0.074	0.074	0.000	0.000	0.000	0.000
555	A	572	ASP	-1	-0.908	-0.957	50.625	-0.066	-0.066	0.000	0.000	0.000	0.000
556	A	573	GLU	-1	-0.722	-0.857	51.719	-0.058	-0.058	0.000	0.000	0.000	0.000
557	A	574	ILE	0	-0.018	-0.019	53.581	0.003	0.003	0.000	0.000	0.000	0.000
558	A	575	LYS	1	0.915	0.972	55.821	0.055	0.055	0.000	0.000	0.000	0.000
559	A	576	LEU	0	-0.020	-0.015	55.154	0.003	0.003	0.000	0.000	0.000	0.000
560	A	577	LEU	0	0.006	0.013	55.899	0.003	0.003	0.000	0.000	0.000	0.000
561	A	578	GLU	-1	-0.798	-0.866	59.559	-0.051	-0.051	0.000	0.000	0.000	0.000
562	A	579	ASN	0	-0.083	-0.050	61.085	0.002	0.002	0.000	0.000	0.000	0.000
563	A	580	ALA	0	-0.049	-0.017	62.352	0.002	0.002	0.000	0.000	0.000	0.000
564	A	581	GLY	0	-0.029	-0.007	64.068	0.001	0.001	0.000	0.000	0.000	0.000
565	A	582	ILE	0	-0.035	-0.005	60.734	0.001	0.001	0.000	0.000	0.000	0.000
566	A	583	ALA	0	-0.030	-0.020	63.181	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	584	ILE	0	0.008	0.001	60.684	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	585	ILE	0	0.046	0.040	55.720	0.000	0.000	0.000	0.000	0.000	0.000
569	A	586	GLN	0	-0.053	-0.027	54.152	0.001	0.001	0.000	0.000	0.000	0.000
570	A	587	VAL	0	-0.006	-0.002	49.657	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	588	ASP	-1	-0.818	-0.926	49.423	-0.078	-0.078	0.000	0.000	0.000	0.000
572	A	589	GLU	-1	-0.772	-0.878	45.103	-0.113	-0.113	0.000	0.000	0.000	0.000
573	A	590	ALA	0	0.004	-0.021	45.195	0.002	0.002	0.000	0.000	0.000	0.000
574	A	591	ALA	0	0.006	0.020	40.133	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	592	LEU	0	0.036	0.028	40.747	-0.008	-0.008	0.000	0.000	0.000	0.000
576	A	593	ARG	1	0.827	0.900	40.745	0.117	0.117	0.000	0.000	0.000	0.000
577	A	594	GLU	-1	-0.831	-0.923	36.886	-0.142	-0.142	0.000	0.000	0.000	0.000
578	A	595	GLY	0	0.006	0.011	36.386	-0.011	-0.011	0.000	0.000	0.000	0.000
579	A	596	LEU	0	-0.054	-0.014	37.064	-0.007	-0.007	0.000	0.000	0.000	0.000
580	A	597	PRO	0	-0.026	-0.011	34.525	-0.007	-0.007	0.000	0.000	0.000	0.000
581	A	598	LEU	0	-0.016	-0.011	30.470	0.010	0.010	0.000	0.000	0.000	0.000
582	A	599	ARG	1	0.792	0.899	28.395	0.289	0.289	0.000	0.000	0.000	0.000
583	A	600	LYS	1	0.979	0.985	34.719	0.142	0.142	0.000	0.000	0.000	0.000
584	A	601	SER	0	-0.070	-0.044	34.710	0.006	0.006	0.000	0.000	0.000	0.000
585	A	602	LYS	1	0.897	0.928	29.504	0.274	0.274	0.000	0.000	0.000	0.000
586	A	603	GLN	0	-0.036	-0.018	36.600	0.012	0.012	0.000	0.000	0.000	0.000
587	A	604	LYS	1	0.971	0.977	39.515	0.126	0.126	0.000	0.000	0.000	0.000
588	A	605	ALA	0	0.083	0.051	38.128	0.004	0.004	0.000	0.000	0.000	0.000
589	A	606	TYR	0	0.030	0.017	37.345	0.004	0.004	0.000	0.000	0.000	0.000
590	A	607	LEU	0	-0.028	-0.028	39.759	0.006	0.006	0.000	0.000	0.000	0.000
591	A	608	ASP	-1	-0.906	-0.950	42.970	-0.118	-0.118	0.000	0.000	0.000	0.000
592	A	609	ASP	-1	-0.798	-0.896	39.014	-0.147	-0.147	0.000	0.000	0.000	0.000
593	A	610	ALA	0	-0.022	-0.019	42.516	0.005	0.005	0.000	0.000	0.000	0.000
594	A	611	VAL	0	-0.035	-0.020	44.129	0.006	0.006	0.000	0.000	0.000	0.000
595	A	612	HIS	0	-0.004	0.009	45.285	0.008	0.008	0.000	0.000	0.000	0.000
596	A	613	ALA	0	0.033	0.014	44.169	0.005	0.005	0.000	0.000	0.000	0.000
597	A	614	PHE	0	-0.003	-0.009	46.260	0.005	0.005	0.000	0.000	0.000	0.000
598	A	615	HIS	0	-0.055	-0.030	49.202	0.003	0.003	0.000	0.000	0.000	0.000
599	A	616	ILE	0	-0.024	0.008	46.355	0.004	0.004	0.000	0.000	0.000	0.000
600	A	617	ALA	0	-0.028	-0.007	49.212	0.004	0.004	0.000	0.000	0.000	0.000
601	A	618	THR	0	-0.031	-0.021	51.075	0.005	0.005	0.000	0.000	0.000	0.000
602	A	619	SER	0	-0.035	-0.042	54.034	0.003	0.003	0.000	0.000	0.000	0.000
603	A	620	SER	0	-0.068	-0.038	55.567	0.002	0.002	0.000	0.000	0.000	0.000
604	A	621	VAL	0	-0.023	0.018	57.797	0.002	0.002	0.000	0.000	0.000	0.000
605	A	622	LYS	1	0.895	0.939	60.247	0.047	0.047	0.000	0.000	0.000	0.000
606	A	623	ASP	-1	-0.788	-0.900	63.391	-0.054	-0.054	0.000	0.000	0.000	0.000
607	A	624	GLU	-1	-0.868	-0.927	65.204	-0.045	-0.045	0.000	0.000	0.000	0.000
608	A	625	THR	0	-0.072	-0.061	60.971	0.001	0.001	0.000	0.000	0.000	0.000
609	A	626	GLN	0	-0.014	-0.002	62.069	-0.002	-0.002	0.000	0.000	0.000	0.000
610	A	627	ILE	0	-0.006	-0.004	55.883	0.000	0.000	0.000	0.000	0.000	0.000
611	A	628	HIS	0	0.015	0.001	57.368	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	629	THR	0	-0.051	-0.019	51.553	-0.003	-0.003	0.000	0.000	0.000	0.000
613	A	630	HIS	0	0.137	0.100	51.826	0.002	0.002	0.000	0.000	0.000	0.000
614	A	631	MET	0	0.023	-0.002	47.278	-0.003	-0.003	0.000	0.000	0.000	0.000
615	A	632	CYS	0	-0.144	-0.035	47.219	0.003	0.003	0.000	0.000	0.000	0.000
616	A	633	TYR	0	0.013	-0.007	43.849	-0.008	-0.008	0.000	0.000	0.000	0.000
617	A	634	SER	0	-0.063	-0.021	47.473	0.003	0.003	0.000	0.000	0.000	0.000
618	A	635	LYS	1	0.930	0.957	45.077	0.117	0.117	0.000	0.000	0.000	0.000
619	A	636	PHE	0	0.068	0.020	48.366	-0.005	-0.005	0.000	0.000	0.000	0.000
620	A	637	ASP	-1	-0.882	-0.942	48.960	-0.103	-0.103	0.000	0.000	0.000	0.000
621	A	638	GLU	-1	-0.909	-0.955	45.455	-0.117	-0.117	0.000	0.000	0.000	0.000
622	A	639	ILE	0	-0.115	-0.056	44.561	-0.004	-0.004	0.000	0.000	0.000	0.000
623	A	640	ILE	0	0.064	0.034	48.343	0.002	0.002	0.000	0.000	0.000	0.000
624	A	641	ASP	-1	-0.910	-0.967	50.558	-0.091	-0.091	0.000	0.000	0.000	0.000
625	A	642	ALA	0	-0.035	-0.020	47.874	0.001	0.001	0.000	0.000	0.000	0.000
626	A	643	ILE	0	0.029	0.016	49.833	0.001	0.001	0.000	0.000	0.000	0.000
627	A	644	ARG	1	0.926	0.973	52.082	0.076	0.076	0.000	0.000	0.000	0.000
628	A	645	ALA	0	-0.026	-0.016	51.010	0.003	0.003	0.000	0.000	0.000	0.000
629	A	646	LEU	0	0.004	0.017	49.035	0.001	0.001	0.000	0.000	0.000	0.000
630	A	647	ASP	-1	-0.912	-0.953	52.816	-0.067	-0.067	0.000	0.000	0.000	0.000
631	A	648	ALA	0	0.016	0.022	54.927	0.002	0.002	0.000	0.000	0.000	0.000
632	A	649	ASP	-1	-0.776	-0.879	56.918	-0.060	-0.060	0.000	0.000	0.000	0.000
633	A	650	VAL	0	-0.059	-0.029	58.937	0.002	0.002	0.000	0.000	0.000	0.000
634	A	651	ILE	0	0.028	0.014	52.496	-0.002	-0.002	0.000	0.000	0.000	0.000
635	A	652	SER	0	-0.049	-0.065	55.109	0.002	0.002	0.000	0.000	0.000	0.000
636	A	653	ILE	0	-0.017	-0.011	53.699	-0.002	-0.002	0.000	0.000	0.000	0.000
637	A	673	LEU	0	-0.026	-0.012	57.889	0.000	0.000	0.000	0.000	0.000	0.000
638	A	674	GLY	0	-0.013	-0.012	61.953	0.001	0.001	0.000	0.000	0.000	0.000
639	A	675	ILE	0	-0.045	-0.031	58.776	-0.003	-0.003	0.000	0.000	0.000	0.000
640	A	676	GLY	0	0.035	0.005	59.128	0.003	0.003	0.000	0.000	0.000	0.000
641	A	677	LEU	0	-0.052	-0.036	59.172	-0.002	-0.002	0.000	0.000	0.000	0.000
642	A	678	GLY	0	0.041	0.037	57.884	0.002	0.002	0.000	0.000	0.000	0.000
643	A	679	VAL	0	-0.055	-0.036	58.952	0.000	0.000	0.000	0.000	0.000	0.000
644	A	680	TYR	0	-0.013	-0.047	59.416	0.003	0.003	0.000	0.000	0.000	0.000
645	A	681	ASP	-1	-0.823	-0.910	54.597	-0.073	-0.073	0.000	0.000	0.000	0.000
646	A	682	ILE	0	-0.038	-0.018	52.291	0.002	0.002	0.000	0.000	0.000	0.000
647	A	683	HIS	0	-0.040	0.005	49.394	0.001	0.001	0.000	0.000	0.000	0.000
648	A	684	SER	0	-0.024	-0.019	53.016	0.000	0.000	0.000	0.000	0.000	0.000
649	A	685	PRO	0	-0.015	-0.006	55.591	0.001	0.001	0.000	0.000	0.000	0.000
650	A	686	ARG	1	0.950	0.975	58.418	0.056	0.056	0.000	0.000	0.000	0.000
651	A	687	VAL	0	0.017	0.009	60.829	-0.001	-0.001	0.000	0.000	0.000	0.000
652	A	688	PRO	0	-0.038	-0.011	62.587	0.001	0.001	0.000	0.000	0.000	0.000
653	A	689	THR	0	0.065	0.018	65.003	0.001	0.001	0.000	0.000	0.000	0.000
654	A	690	LYS	1	0.996	0.966	68.189	0.038	0.038	0.000	0.000	0.000	0.000
655	A	691	GLU	-1	-0.925	-0.974	70.248	-0.041	-0.041	0.000	0.000	0.000	0.000
656	A	692	GLU	-1	-0.914	-0.946	65.133	-0.051	-0.051	0.000	0.000	0.000	0.000
657	A	693	VAL	0	-0.054	-0.028	64.533	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	694	VAL	0	0.011	0.005	66.371	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	695	ALA	0	0.017	0.018	66.478	0.000	0.000	0.000	0.000	0.000	0.000
660	A	696	ASN	0	-0.060	-0.030	62.428	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	697	ILE	0	0.003	0.012	64.035	-0.002	-0.002	0.000	0.000	0.000	0.000
662	A	698	GLU	-1	-0.927	-0.961	66.062	-0.046	-0.046	0.000	0.000	0.000	0.000
663	A	699	ARG	1	0.855	0.925	62.060	0.061	0.061	0.000	0.000	0.000	0.000
664	A	700	PRO	0	-0.007	0.001	62.453	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	701	LEU	0	-0.004	0.017	64.354	0.000	0.000	0.000	0.000	0.000	0.000
666	A	702	ARG	1	0.918	0.977	66.428	0.055	0.055	0.000	0.000	0.000	0.000
667	A	703	GLN	0	-0.070	-0.058	61.918	0.000	0.000	0.000	0.000	0.000	0.000
668	A	704	LEU	0	0.032	0.018	62.303	0.001	0.001	0.000	0.000	0.000	0.000
669	A	705	SER	0	0.032	0.022	66.758	0.001	0.001	0.000	0.000	0.000	0.000
670	A	706	PRO	0	0.086	0.010	68.222	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	707	THR	0	-0.044	-0.012	69.420	0.000	0.000	0.000	0.000	0.000	0.000
672	A	708	GLN	0	-0.002	-0.001	64.468	-0.001	-0.001	0.000	0.000	0.000	0.000
673	A	709	PHE	0	0.020	0.020	63.106	-0.002	-0.002	0.000	0.000	0.000	0.000
674	A	710	TRP	0	0.059	0.035	62.740	0.002	0.002	0.000	0.000	0.000	0.000
675	A	711	VAL	0	-0.022	-0.017	63.660	-0.001	-0.001	0.000	0.000	0.000	0.000
676	A	712	ASN	0	0.012	-0.004	58.838	0.002	0.002	0.000	0.000	0.000	0.000
677	A	713	PRO	0	-0.025	-0.002	58.467	-0.001	-0.001	0.000	0.000	0.000	0.000
678	A	714	ASP	-1	-0.829	-0.932	54.301	-0.071	-0.071	0.000	0.000	0.000	0.000
679	A	716	GLY	0	0.037	0.042	52.243	-0.001	-0.001	0.000	0.000	0.000	0.000
680	A	717	LEU	0	-0.005	-0.008	53.561	0.002	0.002	0.000	0.000	0.000	0.000
681	A	718	LYS	1	0.890	0.950	50.486	0.065	0.065	0.000	0.000	0.000	0.000
682	A	719	THR	0	-0.029	-0.003	49.649	0.001	0.001	0.000	0.000	0.000	0.000
683	A	720	ARG	1	0.820	0.965	52.897	0.057	0.057	0.000	0.000	0.000	0.000
684	A	721	GLN	0	0.031	0.006	56.476	0.002	0.002	0.000	0.000	0.000	0.000
685	A	722	GLU	-1	-0.765	-0.846	59.342	-0.040	-0.040	0.000	0.000	0.000	0.000
686	A	723	PRO	0	0.011	0.001	62.365	0.000	0.000	0.000	0.000	0.000	0.000
687	A	724	GLU	-1	-0.882	-0.961	59.848	-0.050	-0.050	0.000	0.000	0.000	0.000
688	A	725	THR	0	0.046	0.002	60.264	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	726	ILE	0	0.007	0.008	62.425	0.000	0.000	0.000	0.000	0.000	0.000
690	A	727	ALA	0	-0.035	-0.022	65.910	0.001	0.001	0.000	0.000	0.000	0.000
691	A	728	ALA	0	-0.013	-0.018	63.292	0.000	0.000	0.000	0.000	0.000	0.000
692	A	729	LEU	0	0.020	0.008	62.275	-0.001	-0.001	0.000	0.000	0.000	0.000
693	A	730	LYS	1	0.987	1.004	65.823	0.036	0.036	0.000	0.000	0.000	0.000
694	A	731	VAL	0	-0.069	-0.027	66.823	0.001	0.001	0.000	0.000	0.000	0.000
695	A	732	LEU	0	0.033	0.030	63.508	0.000	0.000	0.000	0.000	0.000	0.000
696	A	733	VAL	0	0.053	0.044	67.464	0.000	0.000	0.000	0.000	0.000	0.000
697	A	734	ALA	0	-0.051	-0.035	70.194	0.001	0.001	0.000	0.000	0.000	0.000
698	A	735	ALA	0	-0.006	-0.005	69.196	0.001	0.001	0.000	0.000	0.000	0.000
699	A	736	THR	0	0.019	0.001	68.671	0.000	0.000	0.000	0.000	0.000	0.000
700	A	737	LYS	1	0.876	0.932	70.875	0.040	0.040	0.000	0.000	0.000	0.000
701	A	738	GLU	-1	-0.949	-0.973	74.073	-0.039	-0.039	0.000	0.000	0.000	0.000
702	A	739	VAL	0	0.017	-0.006	70.711	0.001	0.001	0.000	0.000	0.000	0.000
703	A	740	ARG	1	0.752	0.876	70.661	0.043	0.043	0.000	0.000	0.000	0.000
704	A	741	GLN	0	-0.067	-0.013	75.222	0.001	0.001	0.000	0.000	0.000	0.000
705	A	742	LYS	1	0.894	0.969	75.292	0.041	0.041	0.000	0.000	0.000	0.000

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