FMO DATABASE

FMODB ID: L7799

Calculation Name: 5VM9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5VM9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H9G7

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	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	788
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-20454732.213282
FMO2-HF: Nuclear repulsion	20136161.911835
FMO2-HF: Total energy	-318570.301447
FMO2-MP2: Total energy	-319488.889325

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:16:MET)

Summations of interaction energy for fragment #1(A:16:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.218	-2.647	10.317	-3.944	-7.944	-0.02

Interaction energy analysis for fragmet #1(A:16:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.005

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	18	PRO	0	-0.047	0.043	3.711	-1.921	0.476	-0.002	-1.108	-1.287	0.006
4	A	19	ARG	1	1.017	1.005	4.075	4.917	5.171	-0.001	-0.020	-0.233	0.000
5	A	20	ARG	1	0.851	0.905	7.725	0.307	0.307	0.000	0.000	0.000	0.000
6	A	21	PRO	0	-0.017	0.010	11.390	0.001	0.001	0.000	0.000	0.000	0.000
7	A	22	GLY	0	0.042	0.021	13.365	0.081	0.081	0.000	0.000	0.000	0.000
8	A	23	TYR	0	-0.022	-0.032	15.488	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	24	GLY	0	0.014	0.021	19.007	0.002	0.002	0.000	0.000	0.000	0.000
10	A	25	THR	0	-0.035	-0.041	21.668	0.028	0.028	0.000	0.000	0.000	0.000
11	A	26	MET	0	-0.014	0.006	25.224	0.021	0.021	0.000	0.000	0.000	0.000
12	A	27	GLY	0	0.010	0.013	26.886	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	28	LYS	1	0.927	0.964	29.536	0.113	0.113	0.000	0.000	0.000	0.000
14	A	29	PRO	0	0.052	0.020	29.920	0.003	0.003	0.000	0.000	0.000	0.000
15	A	30	ILE	0	-0.011	-0.004	30.444	0.009	0.009	0.000	0.000	0.000	0.000
16	A	31	LYS	1	0.889	0.947	30.522	0.061	0.061	0.000	0.000	0.000	0.000
17	A	32	LEU	0	-0.048	-0.032	28.478	0.006	0.006	0.000	0.000	0.000	0.000
18	A	33	LEU	0	0.031	0.013	30.343	0.001	0.001	0.000	0.000	0.000	0.000
19	A	34	ALA	0	0.058	0.024	25.738	0.002	0.002	0.000	0.000	0.000	0.000
20	A	35	ASN	0	-0.028	0.009	26.814	0.000	0.000	0.000	0.000	0.000	0.000
21	A	36	CYS	0	-0.069	-0.054	23.854	0.012	0.012	0.000	0.000	0.000	0.000
22	A	37	PHE	0	0.032	0.023	25.851	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	38	GLN	0	-0.007	-0.012	24.063	0.015	0.015	0.000	0.000	0.000	0.000
24	A	39	VAL	0	-0.001	-0.003	23.724	0.000	0.000	0.000	0.000	0.000	0.000
25	A	40	GLU	-1	-0.937	-0.971	23.620	0.007	0.007	0.000	0.000	0.000	0.000
26	A	41	ILE	0	-0.006	-0.010	20.062	0.011	0.011	0.000	0.000	0.000	0.000
27	A	42	PRO	0	0.044	0.024	24.265	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	43	LYS	1	0.966	0.971	24.185	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	44	ILE	0	-0.037	-0.005	24.349	0.002	0.002	0.000	0.000	0.000	0.000
30	A	45	ASP	-1	-0.826	-0.921	21.868	0.150	0.150	0.000	0.000	0.000	0.000
31	A	46	VAL	0	-0.079	-0.026	21.930	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	47	TYR	0	0.029	0.007	23.879	0.013	0.013	0.000	0.000	0.000	0.000
33	A	48	LEU	0	-0.035	-0.018	23.020	0.000	0.000	0.000	0.000	0.000	0.000
34	A	49	TYR	0	0.016	0.005	26.094	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	50	GLU	-1	-0.936	-0.962	25.884	0.232	0.232	0.000	0.000	0.000	0.000
36	A	51	VAL	0	-0.009	-0.011	29.390	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	52	ASP	-1	-0.901	-0.952	31.604	0.181	0.181	0.000	0.000	0.000	0.000
38	A	53	ILE	0	-0.017	-0.021	33.926	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	54	LYS	1	0.940	1.003	36.071	-0.107	-0.107	0.000	0.000	0.000	0.000
40	A	55	PRO	0	-0.037	-0.040	38.792	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	56	ASP	-1	-0.808	-0.909	34.314	0.148	0.148	0.000	0.000	0.000	0.000
42	A	57	LYS	1	0.917	0.962	36.301	-0.113	-0.113	0.000	0.000	0.000	0.000
43	A	58	CYS	0	-0.087	-0.057	36.940	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	59	PRO	0	-0.048	-0.015	35.349	0.006	0.006	0.000	0.000	0.000	0.000
45	A	60	ARG	1	1.050	1.025	26.326	-0.189	-0.189	0.000	0.000	0.000	0.000
46	A	61	ARG	1	0.956	0.978	33.593	-0.098	-0.098	0.000	0.000	0.000	0.000
47	A	62	VAL	0	-0.005	-0.008	36.192	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	63	ASN	0	0.016	0.006	34.104	0.005	0.005	0.000	0.000	0.000	0.000
49	A	64	ARG	1	1.011	0.992	30.771	-0.129	-0.129	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.959	-0.973	35.794	0.078	0.078	0.000	0.000	0.000	0.000
51	A	66	VAL	0	0.035	0.023	38.573	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	67	VAL	0	-0.003	-0.003	35.298	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	68	ASP	-1	-0.866	-0.935	38.103	0.088	0.088	0.000	0.000	0.000	0.000
54	A	69	SER	0	-0.024	-0.003	39.307	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	70	MET	0	0.012	-0.007	38.301	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	71	VAL	0	-0.054	-0.032	37.806	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	72	GLN	0	-0.056	-0.032	41.204	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	73	HIS	0	-0.001	0.004	44.018	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	74	PHE	0	-0.018	-0.006	44.698	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	75	LYS	1	0.960	0.991	42.007	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	76	VAL	0	-0.015	-0.006	43.773	0.000	0.000	0.000	0.000	0.000	0.000
62	A	77	THR	0	0.021	-0.001	45.074	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	78	ILE	0	-0.035	-0.008	40.467	0.001	0.001	0.000	0.000	0.000	0.000
64	A	79	PHE	0	-0.017	-0.020	36.789	0.005	0.005	0.000	0.000	0.000	0.000
65	A	80	GLY	0	0.007	0.035	39.941	0.001	0.001	0.000	0.000	0.000	0.000
66	A	81	ASP	-1	-0.913	-0.964	41.885	0.051	0.051	0.000	0.000	0.000	0.000
67	A	82	ARG	1	0.873	0.909	34.038	-0.071	-0.071	0.000	0.000	0.000	0.000
68	A	83	ARG	1	0.845	0.923	37.194	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	84	PRO	0	0.035	0.032	33.302	0.002	0.002	0.000	0.000	0.000	0.000
70	A	85	VAL	0	-0.019	0.004	28.862	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	86	TYR	0	0.004	-0.076	29.912	0.005	0.005	0.000	0.000	0.000	0.000
72	A	87	ASP	-1	-0.815	-0.901	26.442	0.200	0.200	0.000	0.000	0.000	0.000
73	A	88	GLY	0	-0.124	-0.076	28.305	0.004	0.004	0.000	0.000	0.000	0.000
74	A	89	LYS	1	0.858	0.908	25.303	-0.242	-0.242	0.000	0.000	0.000	0.000
75	A	90	ARG	1	1.005	1.066	27.962	-0.198	-0.198	0.000	0.000	0.000	0.000
76	A	91	SER	0	0.002	0.026	25.309	0.005	0.005	0.000	0.000	0.000	0.000
77	A	92	LEU	0	0.025	0.022	27.668	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	93	TYR	0	0.034	0.007	23.379	0.015	0.015	0.000	0.000	0.000	0.000
79	A	94	THR	0	0.052	0.008	29.011	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	95	ALA	0	0.009	0.014	29.480	0.005	0.005	0.000	0.000	0.000	0.000
81	A	96	ASN	0	-0.029	-0.002	30.555	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	97	PRO	0	0.009	-0.007	31.262	0.005	0.005	0.000	0.000	0.000	0.000
83	A	98	LEU	0	0.007	0.011	32.693	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	99	PRO	0	0.010	0.008	34.696	0.002	0.002	0.000	0.000	0.000	0.000
85	A	100	VAL	0	-0.011	0.005	34.198	0.000	0.000	0.000	0.000	0.000	0.000
86	A	101	ALA	0	0.038	0.015	37.176	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	102	THR	0	-0.015	-0.009	35.635	0.005	0.005	0.000	0.000	0.000	0.000
88	A	103	THR	0	-0.033	-0.023	33.951	0.006	0.006	0.000	0.000	0.000	0.000
89	A	104	GLY	0	0.072	0.022	34.727	0.008	0.008	0.000	0.000	0.000	0.000
90	A	105	VAL	0	-0.033	-0.009	36.986	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	106	ASP	-1	-0.924	-0.977	40.319	0.096	0.096	0.000	0.000	0.000	0.000
92	A	107	LEU	0	-0.011	0.006	40.362	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.905	-0.956	42.079	0.083	0.083	0.000	0.000	0.000	0.000
94	A	109	VAL	0	-0.022	0.022	41.587	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	110	THR	0	-0.010	-0.014	44.644	0.002	0.002	0.000	0.000	0.000	0.000
96	A	120	PRO	0	-0.038	-0.037	44.467	0.001	0.001	0.000	0.000	0.000	0.000
97	A	121	PHE	0	-0.040	-0.017	41.470	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	122	LYS	1	0.976	0.999	42.631	-0.089	-0.089	0.000	0.000	0.000	0.000
99	A	123	VAL	0	-0.092	-0.043	36.833	0.006	0.006	0.000	0.000	0.000	0.000
100	A	124	SER	0	0.007	0.018	36.562	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	125	ILE	0	-0.035	-0.041	33.766	0.008	0.008	0.000	0.000	0.000	0.000
102	A	126	LYS	1	1.004	1.019	30.788	-0.157	-0.157	0.000	0.000	0.000	0.000
103	A	127	PHE	0	-0.027	-0.004	27.668	0.010	0.010	0.000	0.000	0.000	0.000
104	A	135	LEU	0	0.068	0.030	15.502	0.011	0.011	0.000	0.000	0.000	0.000
105	A	136	LEU	0	-0.012	-0.020	14.934	0.009	0.009	0.000	0.000	0.000	0.000
106	A	137	HIS	0	-0.038	-0.025	15.498	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	138	GLU	-1	-0.936	-0.959	14.200	0.002	0.002	0.000	0.000	0.000	0.000
108	A	139	VAL	0	-0.075	-0.024	10.357	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	140	LEU	0	-0.084	-0.027	11.589	-0.069	-0.069	0.000	0.000	0.000	0.000
110	A	158	ASN	0	0.052	0.004	16.096	0.011	0.011	0.000	0.000	0.000	0.000
111	A	159	PRO	0	0.070	0.045	15.481	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	160	VAL	0	0.026	0.005	14.237	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	161	HIS	0	-0.027	-0.028	17.544	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	162	ALA	0	0.024	0.017	19.757	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	163	VAL	0	0.058	0.025	20.939	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	164	ASP	-1	-0.864	-0.905	21.732	0.188	0.188	0.000	0.000	0.000	0.000
117	A	165	VAL	0	-0.034	-0.033	23.739	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	166	VAL	0	0.012	0.021	26.321	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	167	LEU	0	0.035	0.023	25.512	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	168	ARG	1	0.691	0.823	24.415	-0.176	-0.176	0.000	0.000	0.000	0.000
121	A	169	HIS	0	-0.024	-0.024	29.297	0.000	0.000	0.000	0.000	0.000	0.000
122	A	170	LEU	0	0.079	0.062	31.864	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	171	PRO	0	0.001	-0.006	31.824	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	172	SER	0	-0.051	-0.063	31.633	0.003	0.003	0.000	0.000	0.000	0.000
125	A	173	MET	0	-0.006	0.014	33.751	0.001	0.001	0.000	0.000	0.000	0.000
126	A	174	LYS	1	0.929	0.985	36.962	-0.060	-0.060	0.000	0.000	0.000	0.000
127	A	175	TYR	0	-0.044	-0.016	35.789	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	176	THR	0	0.005	-0.001	36.595	0.004	0.004	0.000	0.000	0.000	0.000
129	A	177	PRO	0	-0.058	-0.023	31.295	0.001	0.001	0.000	0.000	0.000	0.000
130	A	178	VAL	0	-0.033	-0.030	30.315	0.003	0.003	0.000	0.000	0.000	0.000
131	A	179	GLY	0	-0.037	-0.033	27.376	0.004	0.004	0.000	0.000	0.000	0.000
132	A	180	ARG	1	0.916	0.943	18.547	-0.276	-0.276	0.000	0.000	0.000	0.000
133	A	181	SER	0	-0.032	0.013	26.304	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	182	PHE	0	-0.017	0.025	29.527	0.007	0.007	0.000	0.000	0.000	0.000
135	A	183	PHE	0	0.010	-0.013	32.783	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	184	SER	0	0.058	0.023	36.575	0.004	0.004	0.000	0.000	0.000	0.000
137	A	185	ALA	0	-0.011	0.012	40.114	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	186	PRO	0	-0.027	-0.022	43.241	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	187	GLU	-1	-0.881	-0.942	45.091	0.044	0.044	0.000	0.000	0.000	0.000
140	A	188	GLY	0	-0.015	0.014	47.890	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	189	TYR	0	-0.033	-0.029	47.005	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	190	ASP	-1	-0.902	-0.947	48.492	0.030	0.030	0.000	0.000	0.000	0.000
143	A	191	HIS	0	0.006	0.005	44.364	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	192	PRO	0	0.005	0.001	45.033	0.004	0.004	0.000	0.000	0.000	0.000
145	A	193	LEU	0	-0.051	-0.040	42.200	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	194	GLY	0	0.033	0.019	45.755	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	195	GLY	0	0.044	0.014	46.619	0.003	0.003	0.000	0.000	0.000	0.000
148	A	196	GLY	0	-0.015	-0.005	47.174	0.003	0.003	0.000	0.000	0.000	0.000
149	A	197	ARG	1	0.791	0.886	41.238	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	198	GLU	-1	-0.812	-0.926	43.186	0.044	0.044	0.000	0.000	0.000	0.000
151	A	199	VAL	0	-0.034	-0.007	38.487	0.005	0.005	0.000	0.000	0.000	0.000
152	A	200	TRP	0	-0.005	0.017	38.839	0.000	0.000	0.000	0.000	0.000	0.000
153	A	201	PHE	0	0.021	-0.007	37.641	0.003	0.003	0.000	0.000	0.000	0.000
154	A	202	GLY	0	0.034	-0.002	35.270	0.001	0.001	0.000	0.000	0.000	0.000
155	A	203	PHE	0	-0.026	0.005	30.663	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	204	HIS	0	-0.042	-0.039	23.243	0.009	0.009	0.000	0.000	0.000	0.000
157	A	205	GLN	0	0.072	0.028	26.646	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	206	SER	0	-0.049	-0.020	21.211	0.019	0.019	0.000	0.000	0.000	0.000
159	A	207	VAL	0	0.045	0.042	19.773	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	208	ARG	1	0.894	0.928	14.079	-0.156	-0.156	0.000	0.000	0.000	0.000
161	A	209	PRO	0	0.038	0.009	14.047	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	210	ALA	0	-0.025	-0.001	15.417	0.012	0.012	0.000	0.000	0.000	0.000
163	A	211	MET	0	0.065	0.112	16.065	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	212	TRP	0	0.038	0.007	17.030	0.000	0.000	0.000	0.000	0.000	0.000
165	A	213	LYS	1	0.873	0.937	19.101	0.008	0.008	0.000	0.000	0.000	0.000
166	A	214	MET	0	0.019	0.058	18.298	0.021	0.021	0.000	0.000	0.000	0.000
167	A	215	MET	0	0.021	0.001	20.645	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	216	LEU	0	0.040	0.015	21.663	0.032	0.032	0.000	0.000	0.000	0.000
169	A	217	ASN	0	-0.062	-0.042	22.582	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	218	ILE	0	0.094	0.046	24.995	0.014	0.014	0.000	0.000	0.000	0.000
171	A	219	ASP	-1	-0.844	-0.915	28.074	0.039	0.039	0.000	0.000	0.000	0.000
172	A	220	VAL	0	0.007	0.034	29.853	0.008	0.008	0.000	0.000	0.000	0.000
173	A	221	SER	0	-0.059	-0.049	30.530	0.001	0.001	0.000	0.000	0.000	0.000
174	A	222	ALA	0	0.044	0.024	32.839	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	223	THR	0	-0.096	-0.043	32.379	0.002	0.002	0.000	0.000	0.000	0.000
176	A	224	ALA	0	0.086	0.028	35.575	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	225	PHE	0	-0.023	-0.037	36.154	0.009	0.009	0.000	0.000	0.000	0.000
178	A	226	TYR	0	-0.070	-0.035	39.419	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	227	LYS	1	0.932	0.999	43.305	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	228	ALA	0	0.003	0.001	46.658	0.001	0.001	0.000	0.000	0.000	0.000
181	A	229	GLN	0	0.050	0.016	48.096	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	230	PRO	0	0.098	0.060	51.387	0.003	0.003	0.000	0.000	0.000	0.000
183	A	231	VAL	0	0.019	-0.008	50.471	0.000	0.000	0.000	0.000	0.000	0.000
184	A	232	ILE	0	0.022	0.019	52.612	0.000	0.000	0.000	0.000	0.000	0.000
185	A	233	GLN	0	0.082	0.049	54.290	0.000	0.000	0.000	0.000	0.000	0.000
186	A	234	PHE	0	-0.010	-0.009	46.371	0.000	0.000	0.000	0.000	0.000	0.000
187	A	235	MET	0	-0.045	-0.022	51.370	0.000	0.000	0.000	0.000	0.000	0.000
188	A	236	CYS	0	-0.084	-0.041	52.829	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	237	GLU	-1	-0.849	-0.926	50.564	0.036	0.036	0.000	0.000	0.000	0.000
190	A	238	VAL	0	-0.108	-0.047	48.012	0.000	0.000	0.000	0.000	0.000	0.000
191	A	239	LEU	0	-0.104	-0.078	50.384	0.000	0.000	0.000	0.000	0.000	0.000
192	A	240	ASP	-1	-0.909	-0.935	52.857	0.031	0.031	0.000	0.000	0.000	0.000
193	A	241	ILE	0	-0.086	-0.040	54.443	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	242	HIS	0	0.062	0.032	57.348	0.002	0.002	0.000	0.000	0.000	0.000
195	A	243	ASN	0	0.023	-0.024	59.134	0.002	0.002	0.000	0.000	0.000	0.000
196	A	244	ILE	0	-0.026	-0.019	61.060	0.000	0.000	0.000	0.000	0.000	0.000
197	A	245	ASP	-1	-0.997	-0.925	62.957	0.028	0.028	0.000	0.000	0.000	0.000
198	A	246	GLU	-1	-0.731	-0.851	64.937	0.022	0.022	0.000	0.000	0.000	0.000
199	A	247	GLN	0	-0.124	-0.116	65.991	0.000	0.000	0.000	0.000	0.000	0.000
200	A	248	PRO	0	-0.051	-0.019	64.922	0.001	0.001	0.000	0.000	0.000	0.000
201	A	249	ARG	1	0.895	0.948	57.662	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	250	PRO	0	0.016	0.009	61.973	0.001	0.001	0.000	0.000	0.000	0.000
203	A	251	LEU	0	0.032	-0.018	56.853	0.002	0.002	0.000	0.000	0.000	0.000
204	A	252	THR	0	0.045	0.045	57.681	0.001	0.001	0.000	0.000	0.000	0.000
205	A	253	ASP	-1	-0.737	-0.865	56.886	0.042	0.042	0.000	0.000	0.000	0.000
206	A	254	SER	0	-0.029	-0.038	53.829	0.002	0.002	0.000	0.000	0.000	0.000
207	A	255	HIS	0	0.037	0.015	52.921	0.003	0.003	0.000	0.000	0.000	0.000
208	A	256	ARG	1	0.869	0.951	53.307	-0.043	-0.043	0.000	0.000	0.000	0.000
209	A	257	VAL	0	-0.020	-0.011	48.794	0.003	0.003	0.000	0.000	0.000	0.000
210	A	258	LYS	1	0.924	0.947	48.967	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	259	PHE	0	0.078	0.044	48.637	0.002	0.002	0.000	0.000	0.000	0.000
212	A	260	THR	0	0.017	0.015	47.628	0.003	0.003	0.000	0.000	0.000	0.000
213	A	261	LYS	1	0.915	0.970	41.790	-0.058	-0.058	0.000	0.000	0.000	0.000
214	A	262	GLU	-1	-0.974	-0.999	43.542	0.061	0.061	0.000	0.000	0.000	0.000
215	A	263	ILE	0	0.081	0.041	43.635	0.003	0.003	0.000	0.000	0.000	0.000
216	A	264	LYS	1	0.887	0.955	43.275	-0.068	-0.068	0.000	0.000	0.000	0.000
217	A	265	GLY	0	-0.018	-0.001	41.150	0.003	0.003	0.000	0.000	0.000	0.000
218	A	266	LEU	0	-0.038	-0.002	40.685	0.004	0.004	0.000	0.000	0.000	0.000
219	A	267	LYS	1	0.851	0.927	39.756	-0.085	-0.085	0.000	0.000	0.000	0.000
220	A	268	VAL	0	0.002	-0.002	44.485	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	269	GLU	-1	-0.773	-0.828	47.999	0.059	0.059	0.000	0.000	0.000	0.000
222	A	270	VAL	0	-0.018	-0.004	50.439	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	271	THR	0	-0.050	-0.029	53.995	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	272	HIS	0	0.008	-0.007	55.685	0.002	0.002	0.000	0.000	0.000	0.000
225	A	273	CYS	0	-0.138	0.108	53.478	0.000	0.000	0.000	0.000	0.000	0.000
226	A	274	GLY	0	0.159	-0.056	51.846	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	275	THR	0	0.077	-0.107	49.668	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	276	MET	0	-0.014	-0.033	51.960	0.002	0.002	0.000	0.000	0.000	0.000
229	A	277	ARG	0	-0.078	0.021	47.647	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	278	ARG	1	0.933	0.974	51.303	-0.049	-0.049	0.000	0.000	0.000	0.000
231	A	279	LYN	0	0.015	0.011	44.621	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	280	TYR	0	-0.004	-0.001	47.116	0.002	0.002	0.000	0.000	0.000	0.000
233	A	281	ARG	1	0.929	0.948	39.960	-0.096	-0.096	0.000	0.000	0.000	0.000
234	A	282	VAL	0	0.007	0.032	44.903	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	283	CYS	0	-0.069	-0.054	44.709	0.005	0.005	0.000	0.000	0.000	0.000
236	A	284	ASN	0	0.020	0.003	46.155	0.000	0.000	0.000	0.000	0.000	0.000
237	A	285	VAL	0	0.004	0.021	48.724	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	286	THR	0	-0.001	0.016	52.068	0.001	0.001	0.000	0.000	0.000	0.000
239	A	287	ARG	1	0.952	0.961	52.887	-0.055	-0.055	0.000	0.000	0.000	0.000
240	A	288	ARG	1	0.949	0.983	57.122	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	289	PRO	0	0.036	0.014	59.514	0.002	0.002	0.000	0.000	0.000	0.000
242	A	290	ALA	0	0.076	0.030	60.653	0.001	0.001	0.000	0.000	0.000	0.000
243	A	291	SER	0	-0.057	-0.049	61.733	0.000	0.000	0.000	0.000	0.000	0.000
244	A	292	HIS	0	-0.003	0.011	63.643	0.000	0.000	0.000	0.000	0.000	0.000
245	A	293	GLN	0	-0.037	-0.035	57.786	0.000	0.000	0.000	0.000	0.000	0.000
246	A	294	THR	0	-0.019	-0.003	61.197	0.000	0.000	0.000	0.000	0.000	0.000
247	A	295	PHE	0	-0.020	-0.009	58.869	0.002	0.002	0.000	0.000	0.000	0.000
248	A	296	PRO	0	0.038	0.022	59.232	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	297	LEU	0	-0.009	-0.012	61.109	0.002	0.002	0.000	0.000	0.000	0.000
250	A	298	GLN	0	0.023	0.018	63.504	0.000	0.000	0.000	0.000	0.000	0.000
251	A	306	GLU	-1	-0.939	-0.974	63.365	0.045	0.045	0.000	0.000	0.000	0.000
252	A	307	ARG	1	0.881	0.957	64.786	-0.038	-0.038	0.000	0.000	0.000	0.000
253	A	308	THR	0	0.101	0.035	63.519	0.002	0.002	0.000	0.000	0.000	0.000
254	A	309	VAL	0	0.004	-0.018	58.873	0.000	0.000	0.000	0.000	0.000	0.000
255	A	310	ALA	0	0.029	0.020	61.985	0.000	0.000	0.000	0.000	0.000	0.000
256	A	311	GLN	0	0.017	-0.002	64.819	0.000	0.000	0.000	0.000	0.000	0.000
257	A	312	TYR	0	0.019	0.025	59.855	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	313	PHE	0	-0.019	-0.029	58.349	0.000	0.000	0.000	0.000	0.000	0.000
259	A	314	ARG	1	0.920	0.973	64.371	-0.032	-0.032	0.000	0.000	0.000	0.000
260	A	315	GLU	-1	-0.889	-0.949	67.904	0.032	0.032	0.000	0.000	0.000	0.000
261	A	316	LYS	1	0.912	0.979	62.487	-0.044	-0.044	0.000	0.000	0.000	0.000
262	A	317	TYR	0	-0.101	-0.069	59.111	0.001	0.001	0.000	0.000	0.000	0.000
263	A	318	THR	0	0.024	0.027	65.187	0.000	0.000	0.000	0.000	0.000	0.000
264	A	319	LEU	0	0.014	0.010	62.505	0.000	0.000	0.000	0.000	0.000	0.000
265	A	320	GLN	0	0.014	0.003	66.156	0.001	0.001	0.000	0.000	0.000	0.000
266	A	321	LEU	0	-0.059	-0.029	62.067	0.000	0.000	0.000	0.000	0.000	0.000
267	A	322	LYS	1	1.010	0.998	64.720	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	323	TYR	0	-0.068	-0.041	62.077	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	324	PRO	0	0.025	0.008	62.758	0.002	0.002	0.000	0.000	0.000	0.000
270	A	325	HIS	0	0.067	0.029	63.265	0.001	0.001	0.000	0.000	0.000	0.000
271	A	326	LEU	0	-0.001	0.008	58.534	0.001	0.001	0.000	0.000	0.000	0.000
272	A	327	PRO	0	-0.050	-0.010	55.841	0.000	0.000	0.000	0.000	0.000	0.000
273	A	328	CYS	0	-0.026	-0.012	56.180	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	329	LEU	0	-0.014	-0.012	50.409	0.002	0.002	0.000	0.000	0.000	0.000
275	A	330	GLN	0	0.009	0.010	48.960	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	331	VAL	0	0.031	0.003	48.260	0.002	0.002	0.000	0.000	0.000	0.000
277	A	332	GLY	0	-0.021	-0.003	46.166	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	333	GLN	0	0.025	-0.002	43.931	0.000	0.000	0.000	0.000	0.000	0.000
279	A	334	GLU	-1	-0.970	-0.983	47.998	0.067	0.067	0.000	0.000	0.000	0.000
280	A	335	GLN	0	0.025	-0.004	50.179	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	336	LYS	1	0.933	0.973	49.839	-0.070	-0.070	0.000	0.000	0.000	0.000
282	A	337	HIS	0	0.031	0.030	52.355	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	338	THR	0	-0.011	-0.002	51.956	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	339	TYR	0	0.018	-0.004	52.989	0.002	0.002	0.000	0.000	0.000	0.000
285	A	340	LEU	0	0.002	-0.005	52.174	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	341	PRO	0	0.058	0.041	54.986	0.001	0.001	0.000	0.000	0.000	0.000
287	A	342	LEU	0	0.041	-0.001	53.718	0.001	0.001	0.000	0.000	0.000	0.000
288	A	343	GLU	-1	-0.751	-0.875	56.053	0.037	0.037	0.000	0.000	0.000	0.000
289	A	344	VAL	0	-0.041	0.005	56.895	0.000	0.000	0.000	0.000	0.000	0.000
290	A	345	CYS	0	-0.010	-0.001	52.435	0.003	0.003	0.000	0.000	0.000	0.000
291	A	346	ASN	0	0.070	0.044	51.822	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	347	ILE	0	-0.101	-0.053	45.997	0.003	0.003	0.000	0.000	0.000	0.000
293	A	348	VAL	0	0.008	0.025	44.322	0.000	0.000	0.000	0.000	0.000	0.000
294	A	349	ALA	0	0.046	0.017	45.025	0.001	0.001	0.000	0.000	0.000	0.000
295	A	350	GLY	0	0.030	0.012	41.006	0.003	0.003	0.000	0.000	0.000	0.000
296	A	351	GLN	0	-0.065	-0.028	39.300	0.006	0.006	0.000	0.000	0.000	0.000
297	A	352	ARG	1	1.026	1.013	30.782	-0.103	-0.103	0.000	0.000	0.000	0.000
298	A	353	CYS	0	-0.020	-0.005	37.160	0.000	0.000	0.000	0.000	0.000	0.000
299	A	354	ILE	0	-0.011	-0.003	33.702	0.003	0.003	0.000	0.000	0.000	0.000
300	A	355	LYS	1	0.879	0.951	34.798	-0.076	-0.076	0.000	0.000	0.000	0.000
301	A	356	LYS	1	0.908	0.952	35.610	-0.051	-0.051	0.000	0.000	0.000	0.000
302	A	357	LEU	0	0.064	0.041	36.909	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	358	THR	0	0.021	0.006	39.014	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	359	ASP	-1	-0.929	-0.966	40.213	0.024	0.024	0.000	0.000	0.000	0.000
305	A	360	ASN	0	0.080	0.024	41.286	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	361	GLN	0	0.009	0.003	41.455	0.002	0.002	0.000	0.000	0.000	0.000
307	A	362	THR	0	-0.016	0.002	36.805	0.002	0.002	0.000	0.000	0.000	0.000
308	A	363	SER	0	0.002	-0.011	38.999	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	364	THR	0	0.003	0.004	41.144	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	365	MET	0	0.007	0.000	35.497	0.000	0.000	0.000	0.000	0.000	0.000
311	A	366	ILE	0	-0.043	-0.017	36.478	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	367	LYS	1	0.928	0.954	38.471	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	368	ALA	0	0.020	0.035	39.907	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	369	THR	0	-0.024	-0.020	35.404	0.002	0.002	0.000	0.000	0.000	0.000
315	A	370	ALA	0	-0.087	-0.026	36.920	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	371	ARG	1	0.955	0.990	37.643	-0.020	-0.020	0.000	0.000	0.000	0.000
317	A	372	SER	0	-0.075	-0.079	37.584	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	373	ALA	0	0.043	0.007	34.870	0.003	0.003	0.000	0.000	0.000	0.000
319	A	374	PRO	0	-0.075	-0.034	36.773	0.002	0.002	0.000	0.000	0.000	0.000
320	A	375	ASP	-1	-0.733	-0.820	39.551	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	376	ARG	1	0.898	0.946	31.420	-0.017	-0.017	0.000	0.000	0.000	0.000
322	A	377	GLN	0	0.013	0.014	35.201	0.003	0.003	0.000	0.000	0.000	0.000
323	A	378	GLU	-1	-0.932	-0.982	36.355	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	379	GLU	-1	-0.904	-0.964	38.162	0.024	0.024	0.000	0.000	0.000	0.000
325	A	380	ILE	0	-0.058	-0.027	32.132	0.005	0.005	0.000	0.000	0.000	0.000
326	A	381	SER	0	-0.032	-0.011	35.130	0.004	0.004	0.000	0.000	0.000	0.000
327	A	382	ARG	1	1.028	1.007	36.754	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	383	LEU	0	-0.020	0.049	33.821	0.003	0.003	0.000	0.000	0.000	0.000
329	A	384	VAL	0	-0.030	-0.019	31.925	0.005	0.005	0.000	0.000	0.000	0.000
330	A	385	ARG	1	1.021	1.025	34.610	-0.012	-0.012	0.000	0.000	0.000	0.000
331	A	386	SER	0	-0.135	-0.121	37.846	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	387	ALA	0	-0.058	-0.033	35.653	0.000	0.000	0.000	0.000	0.000	0.000
333	A	388	ASN	0	-0.017	0.011	37.757	0.000	0.000	0.000	0.000	0.000	0.000
334	A	389	TYR	0	0.013	0.008	31.243	0.002	0.002	0.000	0.000	0.000	0.000
335	A	390	GLU	-1	-0.968	-0.975	34.517	0.032	0.032	0.000	0.000	0.000	0.000
336	A	391	THR	0	0.011	-0.007	36.087	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	392	ASP	-1	-0.765	-0.894	33.905	0.079	0.079	0.000	0.000	0.000	0.000
338	A	393	PRO	0	-0.010	-0.024	36.119	0.002	0.002	0.000	0.000	0.000	0.000
339	A	394	PHE	0	-0.028	-0.016	32.973	0.002	0.002	0.000	0.000	0.000	0.000
340	A	395	VAL	0	-0.037	-0.021	30.317	0.006	0.006	0.000	0.000	0.000	0.000
341	A	396	GLN	0	-0.001	-0.016	32.061	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	397	GLU	-1	-0.760	-0.854	34.078	0.070	0.070	0.000	0.000	0.000	0.000
343	A	398	PHE	0	-0.067	-0.038	29.029	0.002	0.002	0.000	0.000	0.000	0.000
344	A	399	GLN	0	-0.021	-0.005	29.712	0.005	0.005	0.000	0.000	0.000	0.000
345	A	400	PHE	0	-0.012	0.009	25.256	0.003	0.003	0.000	0.000	0.000	0.000
346	A	401	LYS	1	0.962	0.979	29.213	-0.022	-0.022	0.000	0.000	0.000	0.000
347	A	402	VAL	0	0.008	-0.001	28.782	0.005	0.005	0.000	0.000	0.000	0.000
348	A	403	ARG	1	0.931	0.977	27.714	0.007	0.007	0.000	0.000	0.000	0.000
349	A	404	ASP	-1	-0.829	-0.924	31.708	0.032	0.032	0.000	0.000	0.000	0.000
350	A	405	GLU	-1	-0.937	-0.964	33.479	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	406	MET	0	-0.062	-0.040	30.593	0.005	0.005	0.000	0.000	0.000	0.000
352	A	407	ALA	0	-0.004	0.001	26.629	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	408	HIS	0	-0.038	-0.020	28.705	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	409	VAL	0	0.032	0.010	24.577	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	410	THR	0	-0.001	-0.002	27.316	0.008	0.008	0.000	0.000	0.000	0.000
356	A	411	GLY	0	0.017	0.025	25.870	-0.013	-0.013	0.000	0.000	0.000	0.000
357	A	412	ARG	1	0.867	0.925	22.324	0.246	0.246	0.000	0.000	0.000	0.000
358	A	413	VAL	0	-0.059	-0.016	27.017	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	414	LEU	0	-0.006	0.002	24.072	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	415	PRO	0	-0.001	-0.003	28.610	0.015	0.015	0.000	0.000	0.000	0.000
361	A	416	ALA	0	-0.017	-0.007	30.110	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	417	PRO	0	-0.004	0.016	29.481	0.004	0.004	0.000	0.000	0.000	0.000
363	A	418	MET	0	0.000	0.003	32.229	0.010	0.010	0.000	0.000	0.000	0.000
364	A	419	LEU	0	-0.009	-0.010	33.156	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	420	GLN	0	-0.042	-0.018	36.212	0.002	0.002	0.000	0.000	0.000	0.000
366	A	421	TYR	0	-0.010	-0.014	38.364	0.000	0.000	0.000	0.000	0.000	0.000
367	A	422	GLY	0	0.000	-0.017	41.162	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	423	GLY	0	0.026	0.019	43.741	0.002	0.002	0.000	0.000	0.000	0.000
369	A	424	ARG	1	0.940	0.958	47.154	0.037	0.037	0.000	0.000	0.000	0.000
370	A	425	ASN	0	-0.011	0.001	47.694	0.000	0.000	0.000	0.000	0.000	0.000
371	A	426	ARG	1	0.902	0.980	41.601	0.068	0.068	0.000	0.000	0.000	0.000
372	A	427	THR	0	0.015	0.013	44.099	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	428	VAL	0	0.032	0.018	39.748	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	429	ALA	0	-0.028	-0.024	39.312	0.005	0.005	0.000	0.000	0.000	0.000
375	A	430	THR	0	0.046	0.003	37.518	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	431	PRO	0	-0.032	-0.007	34.571	0.007	0.007	0.000	0.000	0.000	0.000
377	A	432	SER	0	0.040	0.022	37.363	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	433	HIS	0	-0.017	-0.013	36.132	0.002	0.002	0.000	0.000	0.000	0.000
379	A	434	GLY	0	0.035	0.015	34.545	0.004	0.004	0.000	0.000	0.000	0.000
380	A	435	VAL	0	-0.068	-0.034	35.446	0.002	0.002	0.000	0.000	0.000	0.000
381	A	436	TRP	0	0.059	0.026	34.290	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	437	ASP	-1	-0.868	-0.922	40.710	-0.048	-0.048	0.000	0.000	0.000	0.000
383	A	438	MET	0	0.004	-0.037	42.889	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	439	ARG	1	0.969	0.987	44.961	0.035	0.035	0.000	0.000	0.000	0.000
385	A	440	GLY	0	0.051	0.031	48.748	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	441	LYS	1	0.835	0.937	43.163	0.055	0.055	0.000	0.000	0.000	0.000
387	A	442	GLN	0	0.018	0.019	46.419	0.001	0.001	0.000	0.000	0.000	0.000
388	A	443	PHE	0	0.025	-0.019	42.140	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	444	HIS	0	0.001	0.000	38.676	0.001	0.001	0.000	0.000	0.000	0.000
390	A	445	THR	0	-0.030	-0.025	40.523	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	446	GLY	0	-0.024	-0.003	42.176	0.000	0.000	0.000	0.000	0.000	0.000
392	A	447	VAL	0	0.002	0.011	43.447	0.000	0.000	0.000	0.000	0.000	0.000
393	A	448	GLU	-1	-0.874	-0.948	46.199	-0.034	-0.034	0.000	0.000	0.000	0.000
394	A	449	ILE	0	-0.066	-0.027	47.656	0.001	0.001	0.000	0.000	0.000	0.000
395	A	450	LYS	1	0.937	0.979	51.014	0.022	0.022	0.000	0.000	0.000	0.000
396	A	451	MET	0	0.045	0.004	52.551	0.002	0.002	0.000	0.000	0.000	0.000
397	A	452	TRP	0	-0.036	-0.025	50.950	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	453	ALA	0	0.021	0.026	51.799	0.001	0.001	0.000	0.000	0.000	0.000
399	A	454	ILE	0	-0.027	-0.022	51.934	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	455	ALA	0	0.067	0.028	51.665	0.001	0.001	0.000	0.000	0.000	0.000
401	A	456	CYS	0	-0.039	0.018	52.352	0.000	0.000	0.000	0.000	0.000	0.000
402	A	457	PHE	0	-0.014	-0.010	51.631	0.001	0.001	0.000	0.000	0.000	0.000
403	A	458	ALA	0	-0.049	-0.032	53.779	0.002	0.002	0.000	0.000	0.000	0.000
404	A	459	THR	0	0.040	0.022	55.724	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	460	GLN	0	0.098	0.023	59.394	0.000	0.000	0.000	0.000	0.000	0.000
406	A	461	ARG	1	0.941	0.980	62.165	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	462	GLN	0	-0.011	-0.011	56.369	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	463	CYS	0	-0.043	-0.015	57.183	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	464	ARG	1	1.004	0.995	59.344	0.002	0.002	0.000	0.000	0.000	0.000
410	A	465	GLU	-1	-0.840	-0.929	61.376	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	466	GLU	-1	-0.823	-0.926	62.282	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	467	ILE	0	-0.032	-0.001	58.539	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	468	LEU	0	0.004	-0.006	56.247	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	469	LYS	1	0.956	0.994	58.405	0.007	0.007	0.000	0.000	0.000	0.000
415	A	470	GLY	0	0.079	0.054	60.269	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	471	PHE	0	-0.023	-0.011	50.794	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	472	THR	0	-0.073	-0.066	55.055	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	473	ASP	-1	-0.866	-0.919	56.006	-0.015	-0.015	0.000	0.000	0.000	0.000
419	A	474	GLN	0	0.004	-0.015	55.430	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	475	LEU	0	-0.023	-0.016	49.451	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	476	ARG	1	0.920	0.966	52.619	0.015	0.015	0.000	0.000	0.000	0.000
422	A	477	LYS	1	0.873	0.941	54.673	0.023	0.023	0.000	0.000	0.000	0.000
423	A	478	ILE	0	-0.038	-0.040	49.321	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	479	SER	0	0.034	0.018	49.577	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	480	LYS	1	0.917	0.972	49.993	0.022	0.022	0.000	0.000	0.000	0.000
426	A	481	ASP	-1	-0.947	-0.968	52.028	-0.038	-0.038	0.000	0.000	0.000	0.000
427	A	482	ALA	0	-0.024	-0.003	46.767	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	483	GLY	0	0.038	0.022	46.557	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	484	MET	0	-0.064	-0.005	45.939	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	485	PRO	0	0.011	0.008	47.999	0.002	0.002	0.000	0.000	0.000	0.000
431	A	486	ILE	0	-0.007	-0.005	48.691	0.001	0.001	0.000	0.000	0.000	0.000
432	A	487	GLN	0	0.023	-0.009	52.644	0.003	0.003	0.000	0.000	0.000	0.000
433	A	488	GLY	0	0.043	0.035	56.014	0.000	0.000	0.000	0.000	0.000	0.000
434	A	489	GLN	0	-0.014	-0.015	58.052	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	490	PRO	0	-0.005	0.005	55.993	0.000	0.000	0.000	0.000	0.000	0.000
436	A	491	CYS	0	0.020	0.026	56.358	0.001	0.001	0.000	0.000	0.000	0.000
437	A	492	PHE	0	0.032	0.010	55.888	0.001	0.001	0.000	0.000	0.000	0.000
438	A	493	CYS	0	-0.021	-0.022	56.706	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	494	LYS	1	0.980	1.004	57.020	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	495	TYR	0	-0.006	-0.005	56.778	0.000	0.000	0.000	0.000	0.000	0.000
441	A	496	ALA	0	0.005	-0.001	54.715	0.001	0.001	0.000	0.000	0.000	0.000
442	A	497	GLN	0	0.059	0.015	55.552	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	498	GLY	0	0.020	0.014	53.464	0.001	0.001	0.000	0.000	0.000	0.000
444	A	499	ALA	0	-0.047	-0.057	48.779	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	500	ASP	-1	-0.788	-0.894	49.913	0.021	0.021	0.000	0.000	0.000	0.000
446	A	501	SER	0	-0.054	-0.012	52.438	0.000	0.000	0.000	0.000	0.000	0.000
447	A	502	VAL	0	-0.050	-0.018	47.732	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	503	GLU	-1	-0.866	-0.933	48.147	0.017	0.017	0.000	0.000	0.000	0.000
449	A	504	PRO	0	0.050	0.018	50.330	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	505	MET	0	-0.026	-0.006	52.703	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	506	PHE	0	0.002	-0.027	47.220	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	507	ARG	1	0.998	0.993	48.027	-0.014	-0.014	0.000	0.000	0.000	0.000
453	A	508	HIS	0	0.020	0.012	51.902	0.000	0.000	0.000	0.000	0.000	0.000
454	A	509	LEU	0	-0.042	-0.017	51.664	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	510	LYS	1	0.905	0.964	46.381	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	511	ASN	0	-0.013	-0.010	51.744	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	512	THR	0	-0.027	-0.004	54.535	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	513	TYR	0	-0.008	0.002	54.252	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	514	SER	0	0.036	0.021	52.968	0.000	0.000	0.000	0.000	0.000	0.000
460	A	515	GLY	0	0.034	0.013	51.295	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	516	LEU	0	-0.053	-0.020	50.563	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	517	GLN	0	0.009	0.006	47.025	0.002	0.002	0.000	0.000	0.000	0.000
463	A	518	LEU	0	-0.009	-0.012	44.894	0.000	0.000	0.000	0.000	0.000	0.000
464	A	519	ILE	0	0.010	0.022	47.196	0.001	0.001	0.000	0.000	0.000	0.000
465	A	520	ILE	0	-0.034	-0.030	47.274	0.000	0.000	0.000	0.000	0.000	0.000
466	A	521	VAL	0	0.016	-0.001	47.716	0.001	0.001	0.000	0.000	0.000	0.000
467	A	522	ILE	0	-0.001	-0.021	48.865	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	523	LEU	0	-0.002	0.022	45.959	0.001	0.001	0.000	0.000	0.000	0.000
469	A	524	PRO	0	0.072	0.014	50.689	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	525	GLY	0	-0.014	-0.027	48.701	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	526	LYS	1	0.931	0.970	43.748	-0.023	-0.023	0.000	0.000	0.000	0.000
472	A	527	THR	0	0.031	0.019	46.964	0.001	0.001	0.000	0.000	0.000	0.000
473	A	528	PRO	0	0.051	0.008	46.172	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	529	VAL	0	0.063	0.037	46.250	0.001	0.001	0.000	0.000	0.000	0.000
475	A	530	TYR	0	-0.057	-0.015	39.410	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	531	ALA	0	0.023	0.003	41.579	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	532	GLU	-1	-0.834	-0.909	42.351	0.021	0.021	0.000	0.000	0.000	0.000
478	A	533	VAL	0	-0.017	-0.016	44.275	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	534	LYS	1	0.811	0.913	39.472	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	535	ARG	1	1.032	1.031	40.110	-0.028	-0.028	0.000	0.000	0.000	0.000
481	A	536	VAL	0	0.008	-0.010	41.160	0.000	0.000	0.000	0.000	0.000	0.000
482	A	537	GLY	0	-0.016	-0.013	43.198	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	538	ASP	-1	-0.795	-0.896	37.687	0.000	0.000	0.000	0.000	0.000	0.000
484	A	539	THR	0	-0.001	-0.011	37.512	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	540	LEU	0	-0.068	-0.020	39.998	0.001	0.001	0.000	0.000	0.000	0.000
486	A	541	LEU	0	-0.100	-0.060	43.737	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	542	GLY	0	0.037	0.034	41.531	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	543	MET	0	0.032	0.012	42.429	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	544	ALA	0	0.018	0.030	42.291	0.001	0.001	0.000	0.000	0.000	0.000
490	A	545	THR	0	0.002	-0.014	42.329	0.002	0.002	0.000	0.000	0.000	0.000
491	A	546	GLN	0	-0.028	-0.036	42.115	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	547	CYS	0	-0.036	0.017	43.834	0.001	0.001	0.000	0.000	0.000	0.000
493	A	548	VAL	0	0.038	0.023	45.757	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	549	GLN	0	0.006	0.007	46.309	0.000	0.000	0.000	0.000	0.000	0.000
495	A	550	VAL	0	0.108	0.048	49.629	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	551	LYS	1	0.946	0.973	47.405	-0.004	-0.004	0.000	0.000	0.000	0.000
497	A	552	ASN	0	-0.088	-0.079	47.474	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	553	VAL	0	0.016	0.049	51.423	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	554	ILE	0	0.016	0.020	53.604	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	555	LYS	1	0.894	0.968	50.452	0.006	0.006	0.000	0.000	0.000	0.000
501	A	556	THR	0	0.079	0.018	53.474	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	557	SER	0	-0.019	0.002	50.514	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	558	PRO	0	0.109	0.035	50.680	0.000	0.000	0.000	0.000	0.000	0.000
504	A	559	GLN	0	0.024	0.065	44.113	-0.004	-0.004	0.000	0.000	0.000	0.000
505	A	560	THR	0	-0.019	-0.012	45.894	0.000	0.000	0.000	0.000	0.000	0.000
506	A	561	LEU	0	0.040	0.017	46.380	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	562	SER	0	0.017	-0.052	46.020	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	563	ASN	0	0.016	0.017	42.267	-0.006	-0.006	0.000	0.000	0.000	0.000
509	A	564	LEU	0	-0.069	-0.033	42.484	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	565	CYS	0	-0.017	-0.011	44.124	0.000	0.000	0.000	0.000	0.000	0.000
511	A	566	LEU	0	0.016	0.033	39.162	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	567	LYS	1	0.861	0.915	38.683	0.017	0.017	0.000	0.000	0.000	0.000
513	A	568	ILE	0	0.022	0.001	39.982	0.000	0.000	0.000	0.000	0.000	0.000
514	A	569	ASN	0	0.051	0.009	40.921	0.002	0.002	0.000	0.000	0.000	0.000
515	A	570	VAL	0	-0.014	0.011	35.311	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	571	LYS	1	0.794	0.909	37.652	0.017	0.017	0.000	0.000	0.000	0.000
517	A	572	LEU	0	-0.023	-0.019	39.387	0.003	0.003	0.000	0.000	0.000	0.000
518	A	573	GLY	0	0.005	0.014	38.008	0.001	0.001	0.000	0.000	0.000	0.000
519	A	574	GLY	0	0.004	0.025	37.929	-0.005	-0.005	0.000	0.000	0.000	0.000
520	A	575	ILE	0	-0.014	-0.012	34.161	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	576	ASN	0	-0.016	-0.021	37.265	0.001	0.001	0.000	0.000	0.000	0.000
522	A	577	ASN	0	-0.008	-0.011	35.067	0.000	0.000	0.000	0.000	0.000	0.000
523	A	578	ILE	0	0.034	0.026	33.643	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	579	LEU	0	0.023	0.018	28.494	0.005	0.005	0.000	0.000	0.000	0.000
525	A	580	VAL	0	-0.015	0.002	32.898	0.001	0.001	0.000	0.000	0.000	0.000
526	A	581	PRO	0	0.027	-0.006	31.429	-0.009	-0.009	0.000	0.000	0.000	0.000
527	A	582	HIS	0	0.040	0.014	30.593	-0.015	-0.015	0.000	0.000	0.000	0.000
528	A	583	GLN	0	0.015	0.018	31.111	-0.005	-0.005	0.000	0.000	0.000	0.000
529	A	584	ARG	1	0.907	1.004	26.690	0.174	0.174	0.000	0.000	0.000	0.000
530	A	585	PRO	0	0.003	-0.003	22.543	0.001	0.001	0.000	0.000	0.000	0.000
531	A	586	SER	0	0.048	0.006	21.751	0.008	0.008	0.000	0.000	0.000	0.000
532	A	587	VAL	0	-0.040	-0.014	18.771	-0.002	-0.002	0.000	0.000	0.000	0.000
533	A	588	PHE	0	-0.033	-0.029	21.317	0.010	0.010	0.000	0.000	0.000	0.000
534	A	589	GLN	0	-0.023	0.004	24.363	0.007	0.007	0.000	0.000	0.000	0.000
535	A	590	GLN	0	0.020	0.024	20.345	-0.003	-0.003	0.000	0.000	0.000	0.000
536	A	591	PRO	0	0.000	-0.001	23.022	-0.003	-0.003	0.000	0.000	0.000	0.000
537	A	592	VAL	0	0.035	0.011	18.828	-0.025	-0.025	0.000	0.000	0.000	0.000
538	A	593	ILE	0	-0.037	-0.005	19.445	0.031	0.031	0.000	0.000	0.000	0.000
539	A	594	PHE	0	0.013	-0.012	19.288	-0.025	-0.025	0.000	0.000	0.000	0.000
540	A	595	LEU	0	0.008	0.002	17.337	0.035	0.035	0.000	0.000	0.000	0.000
541	A	596	GLY	0	-0.025	-0.004	19.327	-0.020	-0.020	0.000	0.000	0.000	0.000
542	A	597	ALA	0	0.028	-0.017	18.602	0.009	0.009	0.000	0.000	0.000	0.000
543	A	598	ASP	-1	-0.855	-0.892	20.757	0.037	0.037	0.000	0.000	0.000	0.000
544	A	599	VAL	0	0.011	-0.009	20.702	0.004	0.004	0.000	0.000	0.000	0.000
545	A	600	THR	0	-0.018	0.016	23.288	0.003	0.003	0.000	0.000	0.000	0.000
546	A	601	HIS	0	0.035	0.017	22.130	-0.016	-0.016	0.000	0.000	0.000	0.000
547	A	602	PRO	0	-0.074	-0.035	27.519	-0.012	-0.012	0.000	0.000	0.000	0.000
548	A	603	PRO	0	0.001	-0.017	30.135	0.007	0.007	0.000	0.000	0.000	0.000
549	A	604	ALA	0	-0.024	0.035	32.445	0.006	0.006	0.000	0.000	0.000	0.000
550	A	605	GLY	0	0.067	0.031	32.782	-0.002	-0.002	0.000	0.000	0.000	0.000
551	A	606	ASP	-1	-0.856	-0.956	32.049	0.143	0.143	0.000	0.000	0.000	0.000
552	A	607	GLY	0	0.012	-0.009	33.692	0.001	0.001	0.000	0.000	0.000	0.000
553	A	608	LYS	1	0.908	0.960	33.555	-0.127	-0.127	0.000	0.000	0.000	0.000
554	A	609	LYS	1	0.931	0.985	33.096	-0.070	-0.070	0.000	0.000	0.000	0.000
555	A	610	PRO	0	0.054	0.029	30.029	0.008	0.008	0.000	0.000	0.000	0.000
556	A	611	SER	0	0.003	-0.018	25.461	-0.009	-0.009	0.000	0.000	0.000	0.000
557	A	612	ILE	0	-0.046	-0.019	27.024	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	613	ALA	0	0.050	0.034	22.451	0.003	0.003	0.000	0.000	0.000	0.000
559	A	614	ALA	0	0.006	-0.001	23.584	-0.005	-0.005	0.000	0.000	0.000	0.000
560	A	615	VAL	0	0.004	0.012	20.996	-0.005	-0.005	0.000	0.000	0.000	0.000
561	A	616	VAL	0	-0.048	-0.019	23.348	0.005	0.005	0.000	0.000	0.000	0.000
562	A	617	GLY	0	0.058	0.017	23.187	-0.015	-0.015	0.000	0.000	0.000	0.000
563	A	618	SER	0	-0.018	0.002	23.650	0.015	0.015	0.000	0.000	0.000	0.000
564	A	619	MET	0	-0.029	-0.008	25.390	0.004	0.004	0.000	0.000	0.000	0.000
565	A	620	ASP	-1	-0.824	-0.905	27.979	-0.092	-0.092	0.000	0.000	0.000	0.000
566	A	621	ALA	0	0.034	0.005	27.081	-0.011	-0.011	0.000	0.000	0.000	0.000
567	A	622	HIS	0	-0.052	-0.010	27.937	-0.014	-0.014	0.000	0.000	0.000	0.000
568	A	623	PRO	0	-0.016	0.007	24.756	-0.006	-0.006	0.000	0.000	0.000	0.000
569	A	624	SER	0	0.019	-0.024	27.871	0.005	0.005	0.000	0.000	0.000	0.000
570	A	625	ARG	1	0.946	0.951	30.084	0.073	0.073	0.000	0.000	0.000	0.000
571	A	626	TYR	0	-0.011	-0.055	24.200	-0.011	-0.011	0.000	0.000	0.000	0.000
572	A	627	CYS	0	-0.031	0.011	28.226	0.009	0.009	0.000	0.000	0.000	0.000
573	A	628	ALA	0	-0.020	-0.024	27.684	-0.007	-0.007	0.000	0.000	0.000	0.000
574	A	629	THR	0	0.029	0.028	25.869	0.004	0.004	0.000	0.000	0.000	0.000
575	A	630	VAL	0	0.006	-0.014	26.589	-0.002	-0.002	0.000	0.000	0.000	0.000
576	A	631	ARG	1	0.908	0.958	25.213	-0.044	-0.044	0.000	0.000	0.000	0.000
577	A	632	VAL	0	-0.032	0.004	26.997	0.002	0.002	0.000	0.000	0.000	0.000
578	A	633	GLN	0	0.034	0.009	21.622	0.002	0.002	0.000	0.000	0.000	0.000
579	A	634	ARG	1	0.979	0.976	25.349	-0.171	-0.171	0.000	0.000	0.000	0.000
580	A	635	PRO	0	0.044	0.006	26.285	0.000	0.000	0.000	0.000	0.000	0.000
581	A	636	ARG	1	0.819	0.902	25.010	-0.151	-0.151	0.000	0.000	0.000	0.000
582	A	637	GLN	0	0.008	0.020	20.503	0.000	0.000	0.000	0.000	0.000	0.000
583	A	638	GLU	-1	-0.861	-0.924	18.066	0.181	0.181	0.000	0.000	0.000	0.000
584	A	639	ILE	0	-0.011	-0.005	13.872	-0.025	-0.025	0.000	0.000	0.000	0.000
585	A	640	ILE	0	-0.011	0.007	17.447	-0.015	-0.015	0.000	0.000	0.000	0.000
586	A	641	GLN	0	-0.018	-0.009	18.201	0.002	0.002	0.000	0.000	0.000	0.000
587	A	642	ASP	-1	-0.736	-0.819	20.315	0.091	0.091	0.000	0.000	0.000	0.000
588	A	643	LEU	0	0.023	0.000	15.428	-0.017	-0.017	0.000	0.000	0.000	0.000
589	A	644	ALA	0	0.057	0.036	18.455	-0.027	-0.027	0.000	0.000	0.000	0.000
590	A	645	SER	0	-0.102	-0.126	19.500	-0.027	-0.027	0.000	0.000	0.000	0.000
591	A	646	MET	0	-0.017	0.015	21.195	-0.010	-0.010	0.000	0.000	0.000	0.000
592	A	647	VAL	0	0.031	0.009	17.853	-0.017	-0.017	0.000	0.000	0.000	0.000
593	A	648	ARG	1	0.975	0.996	21.107	-0.057	-0.057	0.000	0.000	0.000	0.000
594	A	649	GLU	-1	-0.895	-0.956	23.109	0.000	0.000	0.000	0.000	0.000	0.000
595	A	650	LEU	0	-0.042	-0.025	23.485	-0.008	-0.008	0.000	0.000	0.000	0.000
596	A	651	LEU	0	0.020	0.008	19.403	-0.013	-0.013	0.000	0.000	0.000	0.000
597	A	652	ILE	0	0.013	0.016	23.852	-0.006	-0.006	0.000	0.000	0.000	0.000
598	A	653	GLN	0	-0.024	-0.030	27.286	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	654	PHE	0	0.010	-0.011	25.254	-0.002	-0.002	0.000	0.000	0.000	0.000
600	A	655	TYR	0	0.005	0.007	26.720	-0.004	-0.004	0.000	0.000	0.000	0.000
601	A	656	LYS	1	0.899	0.947	28.276	0.053	0.053	0.000	0.000	0.000	0.000
602	A	657	SER	0	-0.050	0.000	30.335	0.007	0.007	0.000	0.000	0.000	0.000
603	A	658	THR	0	-0.002	-0.017	27.941	0.003	0.003	0.000	0.000	0.000	0.000
604	A	659	ARG	1	0.906	0.973	30.737	0.068	0.068	0.000	0.000	0.000	0.000
605	A	660	PHE	0	0.049	0.029	26.599	-0.002	-0.002	0.000	0.000	0.000	0.000
606	A	661	LYS	1	0.954	0.977	23.685	0.101	0.101	0.000	0.000	0.000	0.000
607	A	662	PRO	0	-0.055	-0.012	20.742	-0.014	-0.014	0.000	0.000	0.000	0.000
608	A	663	THR	0	0.048	0.021	19.163	-0.012	-0.012	0.000	0.000	0.000	0.000
609	A	664	ARG	1	0.914	0.971	16.428	0.404	0.404	0.000	0.000	0.000	0.000
610	A	665	ILE	0	0.005	0.000	14.774	0.066	0.066	0.000	0.000	0.000	0.000
611	A	666	ILE	0	0.001	0.018	14.474	-0.083	-0.083	0.000	0.000	0.000	0.000
612	A	667	PHE	0	-0.003	-0.018	13.452	0.075	0.075	0.000	0.000	0.000	0.000
613	A	668	TYR	0	-0.026	-0.085	14.880	-0.037	-0.037	0.000	0.000	0.000	0.000
614	A	669	ARG	1	0.786	0.889	15.038	-0.059	-0.059	0.000	0.000	0.000	0.000
615	A	670	ASP	-1	-0.860	-0.920	17.123	0.023	0.023	0.000	0.000	0.000	0.000
616	A	671	GLY	0	-0.017	-0.015	19.295	0.008	0.008	0.000	0.000	0.000	0.000
617	A	672	VAL	0	-0.014	0.002	14.060	0.025	0.025	0.000	0.000	0.000	0.000
618	A	673	SER	0	-0.003	0.005	16.912	-0.016	-0.016	0.000	0.000	0.000	0.000
619	A	674	GLU	-1	-0.934	-0.975	15.430	0.324	0.324	0.000	0.000	0.000	0.000
620	A	675	GLY	0	0.038	0.015	12.710	0.077	0.077	0.000	0.000	0.000	0.000
621	A	676	GLN	0	-0.036	-0.038	13.030	-0.030	-0.030	0.000	0.000	0.000	0.000
622	A	677	PHE	0	0.063	0.025	8.625	-0.060	-0.060	0.000	0.000	0.000	0.000
623	A	678	ARG	1	0.986	0.985	6.750	-1.734	-1.734	0.000	0.000	0.000	0.000
624	A	679	GLN	0	0.013	0.005	7.837	-0.013	-0.013	0.000	0.000	0.000	0.000
625	A	680	VAL	0	0.025	0.026	10.530	-0.059	-0.059	0.000	0.000	0.000	0.000
626	A	681	LEU	0	0.007	0.018	4.631	-0.038	0.039	-0.001	-0.007	-0.069	0.000
627	A	682	TYR	0	0.009	-0.013	2.464	-0.787	-0.969	3.466	-0.844	-2.440	-0.009
628	A	683	TYR	0	-0.011	0.016	7.569	-0.015	-0.015	0.000	0.000	0.000	0.000
629	A	684	GLU	-1	-0.763	-0.898	11.328	0.033	0.033	0.000	0.000	0.000	0.000
630	A	685	LEU	0	0.004	0.018	6.400	-0.026	-0.026	0.000	0.000	0.000	0.000
631	A	686	LEU	0	0.052	0.013	9.193	-0.049	-0.049	0.000	0.000	0.000	0.000
632	A	687	ALA	0	-0.044	-0.004	11.917	-0.031	-0.031	0.000	0.000	0.000	0.000
633	A	688	ILE	0	-0.006	-0.011	12.767	-0.023	-0.023	0.000	0.000	0.000	0.000
634	A	689	ARG	1	0.985	1.001	8.192	0.336	0.336	0.000	0.000	0.000	0.000
635	A	690	GLU	-1	-0.815	-0.926	13.775	0.106	0.106	0.000	0.000	0.000	0.000
636	A	691	ALA	0	-0.079	-0.029	16.737	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	692	CYS	0	-0.120	-0.067	16.351	-0.029	-0.029	0.000	0.000	0.000	0.000
638	A	693	ILE	0	-0.019	0.000	15.534	-0.013	-0.013	0.000	0.000	0.000	0.000
639	A	694	SER	0	-0.048	-0.019	18.638	0.017	0.017	0.000	0.000	0.000	0.000
640	A	695	LEU	0	-0.104	-0.034	21.647	0.003	0.003	0.000	0.000	0.000	0.000
641	A	696	GLU	-1	-0.879	-0.942	22.784	-0.064	-0.064	0.000	0.000	0.000	0.000
642	A	697	LYS	1	0.942	0.959	21.049	-0.003	-0.003	0.000	0.000	0.000	0.000
643	A	698	ASP	-1	-0.879	-0.941	19.881	-0.098	-0.098	0.000	0.000	0.000	0.000
644	A	699	TYR	0	-0.003	0.000	18.821	-0.026	-0.026	0.000	0.000	0.000	0.000
645	A	700	GLN	0	-0.025	-0.023	12.645	-0.032	-0.032	0.000	0.000	0.000	0.000
646	A	701	PRO	0	-0.044	-0.009	15.274	-0.041	-0.041	0.000	0.000	0.000	0.000
647	A	702	GLY	0	0.096	0.046	12.439	-0.030	-0.030	0.000	0.000	0.000	0.000
648	A	703	ILE	0	-0.026	-0.025	10.660	0.092	0.092	0.000	0.000	0.000	0.000
649	A	704	THR	0	-0.007	0.007	9.852	-0.175	-0.175	0.000	0.000	0.000	0.000
650	A	705	TYR	0	-0.015	-0.013	9.084	0.260	0.260	0.000	0.000	0.000	0.000
651	A	706	ILE	0	-0.022	-0.013	10.980	-0.112	-0.112	0.000	0.000	0.000	0.000
652	A	707	VAL	0	0.004	0.008	12.339	0.088	0.088	0.000	0.000	0.000	0.000
653	A	708	VAL	0	-0.012	-0.011	14.677	-0.015	-0.015	0.000	0.000	0.000	0.000
654	A	709	GLN	0	0.079	0.048	15.184	0.017	0.017	0.000	0.000	0.000	0.000
655	A	710	LYS	1	0.964	0.979	19.315	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	711	ARG	1	0.846	0.907	21.585	-0.058	-0.058	0.000	0.000	0.000	0.000
657	A	712	HIS	0	0.075	0.067	20.361	0.041	0.041	0.000	0.000	0.000	0.000
658	A	713	HIS	1	0.770	0.845	22.257	-0.092	-0.092	0.000	0.000	0.000	0.000
659	A	714	THR	0	0.082	0.062	21.765	0.011	0.011	0.000	0.000	0.000	0.000
660	A	715	ARG	1	0.870	0.932	24.585	-0.031	-0.031	0.000	0.000	0.000	0.000
661	A	716	LEU	0	0.036	0.015	25.142	0.000	0.000	0.000	0.000	0.000	0.000
662	A	717	PHE	0	-0.006	0.000	29.180	0.000	0.000	0.000	0.000	0.000	0.000
663	A	718	CYS	0	-0.009	-0.009	32.809	-0.005	-0.005	0.000	0.000	0.000	0.000
664	A	719	ALA	0	0.014	0.012	34.522	0.006	0.006	0.000	0.000	0.000	0.000
665	A	720	ASP	-1	-0.762	-0.846	36.387	-0.047	-0.047	0.000	0.000	0.000	0.000
666	A	721	ARG	1	0.910	0.946	39.710	0.023	0.023	0.000	0.000	0.000	0.000
667	A	722	THR	0	-0.035	-0.060	42.273	0.000	0.000	0.000	0.000	0.000	0.000
668	A	723	GLU	-1	-0.802	-0.889	37.202	-0.065	-0.065	0.000	0.000	0.000	0.000
669	A	724	ARG	1	0.862	0.947	38.560	0.023	0.023	0.000	0.000	0.000	0.000
670	A	725	VAL	0	0.068	0.049	37.963	0.003	0.003	0.000	0.000	0.000	0.000
671	A	726	GLY	0	-0.012	-0.005	39.566	0.003	0.003	0.000	0.000	0.000	0.000
672	A	727	ARG	1	0.964	0.962	42.049	0.019	0.019	0.000	0.000	0.000	0.000
673	A	728	SER	0	-0.028	-0.003	38.522	0.002	0.002	0.000	0.000	0.000	0.000
674	A	729	GLY	0	0.038	0.016	38.850	0.002	0.002	0.000	0.000	0.000	0.000
675	A	730	ASN	0	-0.011	-0.028	34.557	0.002	0.002	0.000	0.000	0.000	0.000
676	A	731	ILE	0	0.017	0.009	29.522	-0.003	-0.003	0.000	0.000	0.000	0.000
677	A	732	PRO	0	-0.003	-0.013	32.846	0.002	0.002	0.000	0.000	0.000	0.000
678	A	733	ALA	0	-0.016	-0.001	30.781	-0.002	-0.002	0.000	0.000	0.000	0.000
679	A	734	GLY	0	0.012	-0.021	27.842	-0.004	-0.004	0.000	0.000	0.000	0.000
680	A	735	THR	0	-0.056	-0.015	27.679	-0.015	-0.015	0.000	0.000	0.000	0.000
681	A	736	THR	0	-0.005	-0.028	22.533	-0.004	-0.004	0.000	0.000	0.000	0.000
682	A	737	VAL	0	0.008	-0.016	22.406	0.004	0.004	0.000	0.000	0.000	0.000
683	A	738	ASP	-1	-0.858	-0.943	17.439	-0.290	-0.290	0.000	0.000	0.000	0.000
684	A	739	THR	0	0.032	0.027	18.004	-0.022	-0.022	0.000	0.000	0.000	0.000
685	A	740	ASP	-1	-0.933	-1.034	19.856	-0.083	-0.083	0.000	0.000	0.000	0.000
686	A	741	ILE	0	-0.045	-0.033	19.706	0.025	0.025	0.000	0.000	0.000	0.000
687	A	742	THR	0	-0.069	-0.017	15.402	0.038	0.038	0.000	0.000	0.000	0.000
688	A	743	HIS	0	-0.011	-0.009	8.943	-0.128	-0.128	0.000	0.000	0.000	0.000
689	A	744	PRO	0	0.044	0.046	12.066	-0.095	-0.095	0.000	0.000	0.000	0.000
690	A	745	TYR	0	-0.034	-0.063	3.266	-1.818	-0.620	0.065	-0.407	-0.856	-0.002
691	A	746	GLU	-1	-0.965	-0.986	6.799	1.062	1.062	0.000	0.000	0.000	0.000
692	A	747	PHE	0	0.061	0.041	8.836	0.055	0.055	0.000	0.000	0.000	0.000
693	A	748	ASP	-1	-0.802	-0.921	10.776	-0.052	-0.052	0.000	0.000	0.000	0.000
694	A	749	PHE	0	0.012	0.000	13.756	0.007	0.007	0.000	0.000	0.000	0.000
695	A	750	TYR	0	-0.001	0.003	17.469	0.029	0.029	0.000	0.000	0.000	0.000
696	A	751	LEU	0	0.039	0.017	20.747	-0.021	-0.021	0.000	0.000	0.000	0.000
697	A	752	CYS	0	-0.060	-0.018	23.468	0.021	0.021	0.000	0.000	0.000	0.000
698	A	753	SER	0	0.053	0.041	25.689	-0.008	-0.008	0.000	0.000	0.000	0.000
699	A	754	HIS	0	0.000	0.037	27.601	-0.006	-0.006	0.000	0.000	0.000	0.000
700	A	755	ALA	0	0.074	0.031	30.830	-0.001	-0.001	0.000	0.000	0.000	0.000
701	A	756	GLY	0	-0.034	-0.019	34.155	0.006	0.006	0.000	0.000	0.000	0.000
702	A	757	ILE	0	-0.021	-0.013	35.008	0.000	0.000	0.000	0.000	0.000	0.000
703	A	758	GLN	0	0.002	-0.014	37.292	0.005	0.005	0.000	0.000	0.000	0.000
704	A	759	GLY	0	0.011	0.014	36.457	0.000	0.000	0.000	0.000	0.000	0.000
705	A	760	THR	0	-0.018	0.009	33.356	-0.002	-0.002	0.000	0.000	0.000	0.000
706	A	761	SER	0	-0.008	-0.006	30.610	0.007	0.007	0.000	0.000	0.000	0.000
707	A	762	ARG	1	0.922	0.954	25.845	-0.028	-0.028	0.000	0.000	0.000	0.000
708	A	763	PRO	0	0.023	0.016	24.369	-0.005	-0.005	0.000	0.000	0.000	0.000
709	A	764	SER	0	-0.036	-0.023	22.110	0.024	0.024	0.000	0.000	0.000	0.000
710	A	765	HIS	0	-0.052	-0.025	16.057	0.012	0.012	0.000	0.000	0.000	0.000
711	A	766	TYR	0	0.015	-0.003	16.905	0.040	0.040	0.000	0.000	0.000	0.000
712	A	767	HIS	1	0.856	0.907	11.638	-0.050	-0.050	0.000	0.000	0.000	0.000
713	A	768	VAL	0	0.009	0.009	10.298	0.059	0.059	0.000	0.000	0.000	0.000
714	A	769	LEU	0	0.000	0.005	7.217	-0.076	-0.076	0.000	0.000	0.000	0.000
715	A	770	TRP	0	-0.010	-0.035	1.941	-1.868	-4.041	6.790	-1.558	-3.059	-0.015
716	A	771	ASP	-1	-0.784	-0.914	6.815	-0.531	-0.531	0.000	0.000	0.000	0.000
717	A	772	ASP	-1	-0.825	-0.890	7.522	-1.702	-1.702	0.000	0.000	0.000	0.000
718	A	773	ASN	0	-0.106	-0.057	9.614	0.219	0.219	0.000	0.000	0.000	0.000
719	A	774	CYS	0	-0.043	-0.010	11.337	0.069	0.069	0.000	0.000	0.000	0.000
720	A	775	PHE	0	-0.027	-0.022	12.631	0.162	0.162	0.000	0.000	0.000	0.000
721	A	776	THR	0	0.071	0.027	14.662	-0.051	-0.051	0.000	0.000	0.000	0.000
722	A	777	ALA	0	0.056	0.017	16.923	0.026	0.026	0.000	0.000	0.000	0.000
723	A	778	ASP	-1	-0.774	-0.908	17.789	-0.301	-0.301	0.000	0.000	0.000	0.000
724	A	779	GLU	-1	-0.814	-0.902	18.592	-0.321	-0.321	0.000	0.000	0.000	0.000
725	A	780	LEU	0	-0.032	0.002	14.106	0.023	0.023	0.000	0.000	0.000	0.000
726	A	781	GLN	0	-0.028	-0.014	18.155	0.080	0.080	0.000	0.000	0.000	0.000
727	A	782	LEU	0	0.025	0.008	20.547	0.039	0.039	0.000	0.000	0.000	0.000
728	A	783	LEU	0	0.024	0.027	18.897	0.035	0.035	0.000	0.000	0.000	0.000
729	A	784	THR	0	0.077	0.076	19.087	0.029	0.029	0.000	0.000	0.000	0.000
730	A	785	TYR	0	-0.001	0.029	21.691	0.039	0.039	0.000	0.000	0.000	0.000
731	A	786	GLN	0	-0.013	-0.053	25.168	0.026	0.026	0.000	0.000	0.000	0.000
732	A	787	LEU	0	-0.003	0.011	21.286	0.021	0.021	0.000	0.000	0.000	0.000
733	A	788	CYS	0	-0.144	-0.063	24.805	0.022	0.022	0.000	0.000	0.000	0.000
734	A	789	HIS	0	-0.024	-0.017	27.127	0.025	0.025	0.000	0.000	0.000	0.000
735	A	790	THR	0	-0.037	-0.001	28.243	0.005	0.005	0.000	0.000	0.000	0.000
736	A	791	TYR	0	-0.001	-0.010	30.138	0.011	0.011	0.000	0.000	0.000	0.000
737	A	792	VAL	0	0.088	0.038	31.819	0.003	0.003	0.000	0.000	0.000	0.000
738	A	793	ARG	1	0.812	0.874	34.255	0.030	0.030	0.000	0.000	0.000	0.000
739	A	794	CYS	0	-0.056	-0.030	35.734	0.004	0.004	0.000	0.000	0.000	0.000
740	A	795	THR	0	0.047	0.051	36.111	-0.003	-0.003	0.000	0.000	0.000	0.000
741	A	796	ARG	1	0.925	0.951	35.716	0.047	0.047	0.000	0.000	0.000	0.000
742	A	797	SER	0	0.017	-0.001	30.422	-0.006	-0.006	0.000	0.000	0.000	0.000
743	A	798	VAL	0	-0.038	-0.016	28.324	0.011	0.011	0.000	0.000	0.000	0.000
744	A	799	SER	0	0.024	0.000	26.272	-0.004	-0.004	0.000	0.000	0.000	0.000
745	A	800	ILE	0	-0.019	0.012	23.121	-0.005	-0.005	0.000	0.000	0.000	0.000
746	A	801	PRO	0	0.108	0.047	21.121	0.011	0.011	0.000	0.000	0.000	0.000
747	A	802	ALA	0	0.025	0.013	24.384	0.013	0.013	0.000	0.000	0.000	0.000
748	A	803	PRO	0	0.072	0.031	22.362	0.018	0.018	0.000	0.000	0.000	0.000
749	A	804	ALA	0	0.038	0.006	21.231	0.017	0.017	0.000	0.000	0.000	0.000
750	A	805	TYR	0	-0.073	-0.036	22.985	0.025	0.025	0.000	0.000	0.000	0.000
751	A	806	TYR	0	-0.015	-0.006	26.259	0.017	0.017	0.000	0.000	0.000	0.000
752	A	807	ALA	0	0.021	0.023	23.651	0.010	0.010	0.000	0.000	0.000	0.000
753	A	808	HIS	0	-0.057	-0.034	25.696	0.013	0.013	0.000	0.000	0.000	0.000
754	A	809	LEU	0	-0.039	-0.027	27.130	0.009	0.009	0.000	0.000	0.000	0.000
755	A	810	VAL	0	0.001	0.010	28.045	0.006	0.006	0.000	0.000	0.000	0.000
756	A	811	ALA	0	0.046	0.027	26.701	0.006	0.006	0.000	0.000	0.000	0.000
757	A	812	PHE	0	-0.068	-0.034	28.857	0.007	0.007	0.000	0.000	0.000	0.000
758	A	813	ARG	1	0.696	0.828	31.722	0.003	0.003	0.000	0.000	0.000	0.000
759	A	814	ALA	0	0.113	0.081	31.189	-0.001	-0.001	0.000	0.000	0.000	0.000
760	A	815	ARG	1	0.787	0.875	29.086	-0.069	-0.069	0.000	0.000	0.000	0.000
761	A	816	TYR	0	-0.074	-0.052	34.565	0.001	0.001	0.000	0.000	0.000	0.000
762	A	817	HIS	0	-0.002	0.005	35.688	0.002	0.002	0.000	0.000	0.000	0.000
763	A	818	LEU	0	-0.021	-0.001	32.588	0.003	0.003	0.000	0.000	0.000	0.000
764	A	819	VAL	0	-0.145	-0.063	37.027	0.003	0.003	0.000	0.000	0.000	0.000
765	A	820	ASP	-1	-0.880	-0.925	39.938	0.035	0.035	0.000	0.000	0.000	0.000
766	A	838	ARG	1	1.014	0.996	38.094	-0.075	-0.075	0.000	0.000	0.000	0.000
767	A	839	ASP	-1	-0.871	-0.946	37.448	0.073	0.073	0.000	0.000	0.000	0.000
768	A	840	PRO	0	-0.034	-0.025	33.550	-0.001	-0.001	0.000	0.000	0.000	0.000
769	A	841	GLN	0	0.048	0.021	34.946	-0.003	-0.003	0.000	0.000	0.000	0.000
770	A	842	ALA	0	0.015	0.027	37.141	-0.005	-0.005	0.000	0.000	0.000	0.000
771	A	843	LEU	0	0.013	-0.006	32.836	-0.003	-0.003	0.000	0.000	0.000	0.000
772	A	844	ALA	0	-0.005	0.000	32.798	-0.001	-0.001	0.000	0.000	0.000	0.000
773	A	845	LYS	1	0.963	0.971	33.783	-0.032	-0.032	0.000	0.000	0.000	0.000
774	A	846	ALA	0	-0.051	-0.019	36.375	-0.005	-0.005	0.000	0.000	0.000	0.000
775	A	847	VAL	0	-0.038	-0.019	31.227	-0.003	-0.003	0.000	0.000	0.000	0.000
776	A	848	GLN	0	-0.014	0.004	30.955	-0.007	-0.007	0.000	0.000	0.000	0.000
777	A	849	ILE	0	-0.045	-0.020	32.649	0.000	0.000	0.000	0.000	0.000	0.000
778	A	850	HIS	0	0.040	0.028	36.296	-0.001	-0.001	0.000	0.000	0.000	0.000
779	A	851	GLN	0	0.063	0.019	37.177	-0.003	-0.003	0.000	0.000	0.000	0.000
780	A	852	ASP	-1	-0.875	-0.935	37.977	-0.015	-0.015	0.000	0.000	0.000	0.000
781	A	853	THR	0	-0.106	-0.052	38.426	-0.003	-0.003	0.000	0.000	0.000	0.000
782	A	854	LEU	0	0.009	0.006	32.285	-0.001	-0.001	0.000	0.000	0.000	0.000
783	A	855	ARG	1	0.911	0.951	33.156	0.034	0.034	0.000	0.000	0.000	0.000
784	A	856	THR	0	0.007	0.016	34.851	-0.006	-0.006	0.000	0.000	0.000	0.000
785	A	857	MET	0	0.009	0.055	31.733	-0.001	-0.001	0.000	0.000	0.000	0.000
786	A	858	TYR	0	0.096	0.028	31.779	0.003	0.003	0.000	0.000	0.000	0.000
787	A	859	PHE	0	-0.003	0.001	30.365	0.006	0.006	0.000	0.000	0.000	0.000
788	A	860	ALA	0	-0.013	0.011	34.012	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:MET)