FMO DATABASE

FMODB ID: VRY41

Calculation Name: 4WRT-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WRT

Chain ID: B

ChEMBL ID:

UniProt ID: Q5V8Z9

Base Structure: X-ray

Registration Date: 2023-03-14

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	742
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17476395.7622
FMO2-HF: Nuclear repulsion	17176382.352
FMO2-HF: Total energy	-300013.4102
FMO2-MP2: Total energy	-300860.013638

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1: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.
-1.82	0.759	0.574	-0.703	-2.449	0

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	B	3	ILE	0	0.050	0.017	2.846	-0.906	1.625	0.568	-0.704	-2.395
4	B	4	ASN	0	0.028	0.014	4.711	-1.012	-0.964	0.006	0.001	-0.054
5	B	5	PRO	0	0.009	0.003	7.925	-0.034	-0.034	0.000	0.000	0.000
6	B	6	TYR	0	0.030	0.003	10.259	-0.122	-0.122	0.000	0.000	0.000
7	B	7	PHE	0	-0.007	-0.014	7.449	-0.021	-0.021	0.000	0.000	0.000
8	B	8	LEU	0	0.034	0.039	10.825	-0.066	-0.066	0.000	0.000	0.000
9	B	9	PHE	0	-0.052	-0.044	12.512	-0.065	-0.065	0.000	0.000	0.000
10	B	10	ILE	0	-0.061	-0.015	11.292	-0.019	-0.019	0.000	0.000	0.000
11	B	11	ASP	-1	-0.922	-0.946	12.405	0.286	0.286	0.000	0.000	0.000
12	B	12	VAL	0	-0.057	-0.029	15.715	-0.057	-0.057	0.000	0.000	0.000
13	B	13	PRO	0	0.025	0.011	17.997	0.028	0.028	0.000	0.000	0.000
14	B	14	ILE	0	0.063	0.013	19.514	-0.016	-0.016	0.000	0.000	0.000
15	B	15	GLN	0	0.040	0.008	21.192	-0.002	-0.002	0.000	0.000	0.000
16	B	16	ALA	0	-0.004	0.009	21.491	-0.014	-0.014	0.000	0.000	0.000
17	B	17	ALA	0	0.021	0.016	17.767	-0.017	-0.017	0.000	0.000	0.000
18	B	18	ILE	0	0.062	0.055	19.556	0.013	0.013	0.000	0.000	0.000
19	B	19	SER	0	0.037	0.037	21.311	-0.004	-0.004	0.000	0.000	0.000
20	B	20	THR	0	-0.111	-0.065	16.266	0.000	0.000	0.000	0.000	0.000
21	B	21	THR	0	-0.047	-0.046	18.293	0.016	0.016	0.000	0.000	0.000
22	B	22	PHE	0	0.026	0.012	20.558	0.001	0.001	0.000	0.000	0.000
23	B	23	PRO	0	0.005	0.016	21.181	-0.016	-0.016	0.000	0.000	0.000
24	B	24	TYR	0	-0.071	-0.059	22.327	-0.002	-0.002	0.000	0.000	0.000
25	B	25	THR	0	0.030	0.018	20.590	-0.003	-0.003	0.000	0.000	0.000
26	B	26	GLY	0	-0.002	0.014	23.750	-0.008	-0.008	0.000	0.000	0.000
27	B	27	VAL	0	-0.007	-0.019	24.697	-0.001	-0.001	0.000	0.000	0.000
28	B	28	PRO	0	-0.027	0.006	28.228	0.011	0.011	0.000	0.000	0.000
29	B	29	PRO	0	-0.004	0.004	30.421	-0.004	-0.004	0.000	0.000	0.000
30	B	30	TYR	0	0.031	0.001	32.468	-0.003	-0.003	0.000	0.000	0.000
31	B	31	SER	0	-0.114	-0.068	35.923	0.004	0.004	0.000	0.000	0.000
32	B	32	HIS	0	0.033	0.008	35.540	-0.006	-0.006	0.000	0.000	0.000
33	B	33	GLY	0	-0.049	-0.023	40.759	0.002	0.002	0.000	0.000	0.000
34	B	34	THR	0	-0.052	-0.042	44.437	-0.001	-0.001	0.000	0.000	0.000
35	B	35	GLY	0	0.108	0.047	44.683	0.002	0.002	0.000	0.000	0.000
36	B	36	THR	0	-0.046	-0.026	45.944	0.001	0.001	0.000	0.000	0.000
37	B	37	GLY	0	-0.012	-0.009	46.197	0.001	0.001	0.000	0.000	0.000
38	B	38	TYR	0	0.038	0.017	40.123	0.003	0.003	0.000	0.000	0.000
39	B	39	THR	0	-0.017	-0.011	45.231	0.001	0.001	0.000	0.000	0.000
40	B	40	ILE	0	0.021	0.006	48.514	0.000	0.000	0.000	0.000	0.000
41	B	41	ASP	-1	-0.879	-0.947	44.601	0.060	0.060	0.000	0.000	0.000
42	B	42	THR	0	-0.058	-0.027	46.820	0.002	0.002	0.000	0.000	0.000
43	B	43	VAL	0	0.031	0.041	48.294	0.000	0.000	0.000	0.000	0.000
44	B	44	ILE	0	-0.015	-0.001	49.769	0.000	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.820	0.890	43.793	-0.058	-0.058	0.000	0.000	0.000
46	B	46	THR	0	-0.014	-0.019	49.086	0.001	0.001	0.000	0.000	0.000
47	B	47	HIS	0	-0.029	-0.019	51.274	-0.002	-0.002	0.000	0.000	0.000
48	B	48	GLU	-1	-0.962	-0.981	49.767	0.056	0.056	0.000	0.000	0.000
49	B	49	TYR	0	-0.010	-0.018	45.585	0.002	0.002	0.000	0.000	0.000
50	B	50	SER	0	-0.004	-0.022	51.830	-0.001	-0.001	0.000	0.000	0.000
51	B	51	ASN	0	-0.035	-0.009	54.674	-0.002	-0.002	0.000	0.000	0.000
52	B	52	LYS	1	0.985	1.000	53.801	-0.054	-0.054	0.000	0.000	0.000
53	B	53	GLY	0	0.018	0.020	58.993	-0.001	-0.001	0.000	0.000	0.000
54	B	54	LYS	1	0.954	0.991	60.858	-0.029	-0.029	0.000	0.000	0.000
55	B	55	GLN	0	-0.007	-0.012	61.471	-0.001	-0.001	0.000	0.000	0.000
56	B	56	TYR	0	0.001	0.007	64.382	0.000	0.000	0.000	0.000	0.000
57	B	57	ILE	0	0.035	0.021	66.031	0.001	0.001	0.000	0.000	0.000
58	B	58	SER	0	-0.010	0.002	66.930	-0.001	-0.001	0.000	0.000	0.000
59	B	59	ASP	-1	-0.886	-0.936	68.821	0.021	0.021	0.000	0.000	0.000
60	B	60	VAL	0	0.016	0.020	69.324	-0.001	-0.001	0.000	0.000	0.000
61	B	61	THR	0	-0.040	-0.045	65.621	0.000	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.003	-0.002	68.395	0.000	0.000	0.000	0.000	0.000
63	B	63	CYS	0	-0.075	-0.030	63.240	0.001	0.001	0.000	0.000	0.000
64	B	64	THR	0	0.036	0.015	62.337	-0.001	-0.001	0.000	0.000	0.000
65	B	65	MET	0	-0.057	0.001	62.019	0.001	0.001	0.000	0.000	0.000
66	B	66	VAL	0	0.014	-0.006	58.299	0.000	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.880	-0.912	60.038	0.033	0.033	0.000	0.000	0.000
68	B	68	PRO	0	-0.019	-0.009	56.306	0.000	0.000	0.000	0.000	0.000
69	B	69	THR	0	-0.028	-0.050	58.659	0.001	0.001	0.000	0.000	0.000
70	B	70	ASN	0	0.018	0.002	60.141	0.000	0.000	0.000	0.000	0.000
71	B	71	GLY	0	-0.012	0.014	60.263	-0.001	-0.001	0.000	0.000	0.000
72	B	72	PRO	0	-0.011	-0.014	59.306	0.000	0.000	0.000	0.000	0.000
73	B	73	LEU	0	0.026	0.009	56.415	0.001	0.001	0.000	0.000	0.000
74	B	74	PRO	0	-0.046	-0.015	51.915	0.000	0.000	0.000	0.000	0.000
75	B	75	GLU	-1	-0.912	-0.958	53.590	0.053	0.053	0.000	0.000	0.000
76	B	76	ASP	-1	-0.899	-0.945	48.677	0.068	0.068	0.000	0.000	0.000
77	B	77	ASN	0	-0.068	-0.051	44.822	-0.002	-0.002	0.000	0.000	0.000
78	B	78	GLU	-1	-0.969	-0.971	45.309	0.081	0.081	0.000	0.000	0.000
79	B	79	PRO	0	-0.109	-0.062	44.792	-0.002	-0.002	0.000	0.000	0.000
80	B	80	SER	0	0.036	0.013	47.379	-0.002	-0.002	0.000	0.000	0.000
81	B	81	ALA	0	0.065	0.027	50.891	0.000	0.000	0.000	0.000	0.000
82	B	82	TYR	0	-0.055	-0.007	53.228	-0.003	-0.003	0.000	0.000	0.000
83	B	83	ALA	0	0.005	0.015	55.131	0.000	0.000	0.000	0.000	0.000
84	B	84	GLN	0	-0.020	-0.024	56.491	-0.002	-0.002	0.000	0.000	0.000
85	B	85	LEU	0	0.010	-0.003	59.436	0.000	0.000	0.000	0.000	0.000
86	B	86	ASP	-1	-0.853	-0.935	61.607	0.030	0.030	0.000	0.000	0.000
87	B	87	CYS	0	-0.003	0.004	57.527	0.000	0.000	0.000	0.000	0.000
88	B	88	VAL	0	-0.017	-0.012	56.455	0.000	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.045	-0.032	58.419	-0.001	-0.001	0.000	0.000	0.000
90	B	90	GLU	-1	-0.881	-0.926	60.049	0.034	0.034	0.000	0.000	0.000
91	B	91	ALA	0	-0.027	-0.017	55.563	0.000	0.000	0.000	0.000	0.000
92	B	92	LEU	0	-0.070	-0.045	57.117	-0.001	-0.001	0.000	0.000	0.000
93	B	93	ASP	-1	-0.817	-0.896	59.165	0.025	0.025	0.000	0.000	0.000
94	B	94	ARG	1	0.969	0.997	56.861	-0.036	-0.036	0.000	0.000	0.000
95	B	95	MET	0	-0.076	-0.026	53.754	-0.001	-0.001	0.000	0.000	0.000
96	B	96	ASP	-1	-0.889	-0.957	57.870	0.021	0.021	0.000	0.000	0.000
97	B	97	GLU	-1	-0.972	-0.989	61.317	0.025	0.025	0.000	0.000	0.000
98	B	98	GLU	-1	-0.999	-0.988	55.542	0.027	0.027	0.000	0.000	0.000
99	B	99	HIS	0	-0.084	-0.034	54.124	-0.002	-0.002	0.000	0.000	0.000
100	B	100	PRO	0	0.076	0.048	59.435	-0.001	-0.001	0.000	0.000	0.000
101	B	101	GLY	0	-0.002	-0.009	62.937	-0.001	-0.001	0.000	0.000	0.000
102	B	102	LEU	0	-0.006	0.005	56.390	-0.001	-0.001	0.000	0.000	0.000
103	B	103	PHE	0	0.041	0.006	58.279	-0.001	-0.001	0.000	0.000	0.000
104	B	104	GLN	0	0.053	0.031	62.135	0.000	0.000	0.000	0.000	0.000
105	B	105	ALA	0	0.015	0.021	62.056	-0.001	-0.001	0.000	0.000	0.000
106	B	106	ALA	0	-0.019	-0.006	59.303	-0.001	-0.001	0.000	0.000	0.000
107	B	107	SER	0	0.013	-0.034	60.986	0.000	0.000	0.000	0.000	0.000
108	B	108	GLN	0	-0.037	-0.002	63.760	0.000	0.000	0.000	0.000	0.000
109	B	109	ASN	0	0.060	0.021	60.693	-0.001	-0.001	0.000	0.000	0.000
110	B	110	ALA	0	-0.032	-0.014	60.595	-0.001	-0.001	0.000	0.000	0.000
111	B	111	MET	0	-0.041	-0.007	62.143	0.000	0.000	0.000	0.000	0.000
112	B	112	GLU	-1	-0.872	-0.959	65.813	0.009	0.009	0.000	0.000	0.000
113	B	113	THR	0	-0.031	-0.012	60.346	-0.001	-0.001	0.000	0.000	0.000
114	B	114	LEU	0	-0.047	0.004	63.713	-0.001	-0.001	0.000	0.000	0.000
115	B	115	MET	0	-0.053	-0.029	64.879	0.000	0.000	0.000	0.000	0.000
116	B	116	VAL	0	-0.007	0.015	64.656	-0.001	-0.001	0.000	0.000	0.000
117	B	117	THR	0	-0.106	-0.064	62.044	-0.001	-0.001	0.000	0.000	0.000
118	B	118	THR	0	-0.010	-0.027	64.130	0.000	0.000	0.000	0.000	0.000
119	B	119	VAL	0	0.024	0.003	63.685	0.001	0.001	0.000	0.000	0.000
120	B	120	ASP	-1	-0.824	-0.883	62.087	0.004	0.004	0.000	0.000	0.000
121	B	121	LYS	1	0.986	1.024	56.313	-0.008	-0.008	0.000	0.000	0.000
122	B	122	LEU	0	-0.022	-0.018	58.042	0.001	0.001	0.000	0.000	0.000
123	B	123	THR	0	-0.063	-0.056	58.092	0.000	0.000	0.000	0.000	0.000
124	B	124	GLN	0	-0.011	-0.007	53.481	0.000	0.000	0.000	0.000	0.000
125	B	125	GLY	0	0.036	0.014	52.842	0.001	0.001	0.000	0.000	0.000
126	B	126	ARG	1	0.907	0.954	44.763	-0.007	-0.007	0.000	0.000	0.000
127	B	127	GLN	0	-0.012	-0.014	49.185	0.001	0.001	0.000	0.000	0.000
128	B	128	THR	0	0.012	0.011	51.779	0.002	0.002	0.000	0.000	0.000
129	B	129	PHE	0	-0.015	0.010	54.859	-0.001	-0.001	0.000	0.000	0.000
130	B	130	ASP	-1	-0.747	-0.874	56.659	0.010	0.010	0.000	0.000	0.000
131	B	131	TRP	0	0.066	0.019	59.920	0.001	0.001	0.000	0.000	0.000
132	B	132	THR	0	-0.019	-0.007	62.645	0.000	0.000	0.000	0.000	0.000
133	B	133	VAL	0	-0.037	-0.025	60.080	0.000	0.000	0.000	0.000	0.000
134	B	134	CYS	0	-0.086	-0.031	60.106	0.001	0.001	0.000	0.000	0.000
135	B	135	ARG	1	0.816	0.893	56.221	-0.010	-0.010	0.000	0.000	0.000
136	B	136	ASN	0	0.054	0.043	50.796	0.000	0.000	0.000	0.000	0.000
137	B	137	GLN	0	-0.046	-0.023	54.555	-0.002	-0.002	0.000	0.000	0.000
138	B	138	PRO	0	0.013	-0.003	53.847	0.001	0.001	0.000	0.000	0.000
139	B	139	ALA	0	0.034	0.035	54.715	0.000	0.000	0.000	0.000	0.000
140	B	140	ALA	0	0.065	0.027	56.604	0.000	0.000	0.000	0.000	0.000
141	B	141	THR	0	-0.061	-0.031	58.106	0.000	0.000	0.000	0.000	0.000
142	B	142	ALA	0	0.037	0.019	58.693	0.000	0.000	0.000	0.000	0.000
143	B	143	LEU	0	0.021	0.017	60.581	0.000	0.000	0.000	0.000	0.000
144	B	144	ASN	0	-0.024	-0.011	62.510	0.000	0.000	0.000	0.000	0.000
145	B	145	THR	0	-0.015	-0.021	62.932	0.000	0.000	0.000	0.000	0.000
146	B	146	THR	0	0.033	0.023	63.969	0.001	0.001	0.000	0.000	0.000
147	B	147	ILE	0	0.052	0.034	66.369	0.000	0.000	0.000	0.000	0.000
148	B	148	THR	0	-0.057	-0.037	68.210	0.000	0.000	0.000	0.000	0.000
149	B	149	SER	0	-0.055	-0.027	69.046	0.000	0.000	0.000	0.000	0.000
150	B	150	PHE	0	0.062	0.021	68.366	0.000	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.905	0.959	72.199	-0.005	-0.005	0.000	0.000	0.000
152	B	152	LEU	0	-0.130	-0.060	73.561	0.000	0.000	0.000	0.000	0.000
153	B	153	ASN	0	-0.030	-0.014	73.502	0.000	0.000	0.000	0.000	0.000
154	B	154	ASP	-1	-0.898	-0.937	76.710	0.008	0.008	0.000	0.000	0.000
155	B	155	LEU	0	-0.033	0.006	72.660	0.000	0.000	0.000	0.000	0.000
156	B	156	ASN	0	0.035	-0.007	74.192	-0.001	-0.001	0.000	0.000	0.000
157	B	157	GLY	0	0.018	0.008	73.253	-0.001	-0.001	0.000	0.000	0.000
158	B	158	ALA	0	-0.052	-0.048	69.468	0.000	0.000	0.000	0.000	0.000
159	B	159	ASP	-1	-0.828	-0.897	70.963	0.004	0.004	0.000	0.000	0.000
160	B	160	LYS	1	0.918	0.955	73.594	-0.008	-0.008	0.000	0.000	0.000
161	B	161	GLY	0	0.039	0.037	70.161	0.000	0.000	0.000	0.000	0.000
162	B	162	GLY	0	0.015	0.003	68.475	0.000	0.000	0.000	0.000	0.000
163	B	163	LEU	0	-0.009	-0.021	62.638	0.000	0.000	0.000	0.000	0.000
164	B	164	ILE	0	0.075	0.033	66.783	0.001	0.001	0.000	0.000	0.000
165	B	165	PRO	0	-0.012	-0.003	69.151	0.000	0.000	0.000	0.000	0.000
166	B	166	PHE	0	0.020	0.004	64.328	0.000	0.000	0.000	0.000	0.000
167	B	167	CYS	0	-0.035	-0.023	65.554	0.001	0.001	0.000	0.000	0.000
168	B	168	GLN	0	0.023	0.014	68.000	0.001	0.001	0.000	0.000	0.000
169	B	169	ASP	-1	-0.745	-0.871	71.112	0.009	0.009	0.000	0.000	0.000
170	B	170	ILE	0	-0.097	-0.039	64.788	0.000	0.000	0.000	0.000	0.000
171	B	171	ILE	0	-0.013	0.010	68.178	0.001	0.001	0.000	0.000	0.000
172	B	172	ASP	-1	-0.782	-0.876	70.153	0.012	0.012	0.000	0.000	0.000
173	B	173	SER	0	-0.127	-0.072	69.899	0.000	0.000	0.000	0.000	0.000
174	B	174	LEU	0	-0.079	-0.046	67.601	0.000	0.000	0.000	0.000	0.000
175	B	175	ASP	-1	-0.875	-0.933	71.682	0.015	0.015	0.000	0.000	0.000
176	B	176	ARG	1	0.802	0.906	74.679	-0.011	-0.011	0.000	0.000	0.000
177	B	177	PRO	0	-0.013	-0.009	75.504	0.001	0.001	0.000	0.000	0.000
178	B	178	GLU	-1	-0.899	-0.970	75.502	0.012	0.012	0.000	0.000	0.000
179	B	179	MET	0	0.009	0.029	70.493	-0.001	-0.001	0.000	0.000	0.000
180	B	180	THR	0	-0.036	-0.039	72.950	0.000	0.000	0.000	0.000	0.000
181	B	181	PHE	0	-0.029	-0.011	67.874	0.000	0.000	0.000	0.000	0.000
182	B	182	PHE	0	-0.010	-0.005	69.245	0.000	0.000	0.000	0.000	0.000
183	B	183	SER	0	0.036	0.018	66.512	0.000	0.000	0.000	0.000	0.000
184	B	184	VAL	0	-0.044	-0.017	64.694	-0.001	-0.001	0.000	0.000	0.000
185	B	185	LYS	1	1.039	1.033	66.519	-0.008	-0.008	0.000	0.000	0.000
186	B	186	ASN	0	-0.032	-0.034	63.613	-0.002	-0.002	0.000	0.000	0.000
187	B	187	ILE	0	0.000	-0.003	67.782	0.001	0.001	0.000	0.000	0.000
188	B	188	LYS	1	0.939	0.971	71.088	-0.008	-0.008	0.000	0.000	0.000
189	B	189	LYS	1	0.969	0.982	71.951	-0.004	-0.004	0.000	0.000	0.000
190	B	190	LYS	1	0.946	0.976	73.510	-0.004	-0.004	0.000	0.000	0.000
191	B	191	LEU	0	0.021	0.005	72.692	0.000	0.000	0.000	0.000	0.000
192	B	192	PRO	0	0.066	0.030	76.425	0.000	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.064	-0.022	75.087	0.000	0.000	0.000	0.000	0.000
194	B	194	LYS	1	1.023	0.996	75.028	0.003	0.003	0.000	0.000	0.000
195	B	195	ASN	0	0.014	0.017	72.150	0.000	0.000	0.000	0.000	0.000
196	B	196	ARG	1	1.031	0.998	76.533	-0.001	-0.001	0.000	0.000	0.000
197	B	197	LYS	1	0.974	0.990	73.832	-0.005	-0.005	0.000	0.000	0.000
198	B	198	GLY	0	0.092	0.069	78.245	0.000	0.000	0.000	0.000	0.000
199	B	199	PHE	0	-0.046	-0.036	75.756	0.000	0.000	0.000	0.000	0.000
200	B	200	LEU	0	-0.005	0.000	70.862	0.000	0.000	0.000	0.000	0.000
201	B	201	ILE	0	-0.033	-0.016	71.017	0.000	0.000	0.000	0.000	0.000
202	B	202	LYS	1	1.012	1.013	67.608	0.000	0.000	0.000	0.000	0.000
203	B	203	ARG	1	0.928	0.943	66.161	-0.008	-0.008	0.000	0.000	0.000
204	B	204	ILE	0	0.005	0.012	66.855	0.000	0.000	0.000	0.000	0.000
205	B	205	PRO	0	-0.015	0.017	64.602	0.001	0.001	0.000	0.000	0.000
206	B	206	MET	0	0.001	-0.006	67.340	-0.001	-0.001	0.000	0.000	0.000
207	B	207	LYS	1	0.972	0.980	66.699	-0.004	-0.004	0.000	0.000	0.000
208	B	208	VAL	0	-0.046	-0.020	70.201	0.000	0.000	0.000	0.000	0.000
209	B	209	LYS	1	0.971	0.993	71.849	-0.006	-0.006	0.000	0.000	0.000
210	B	210	ASP	-1	-0.908	-0.943	70.088	0.011	0.011	0.000	0.000	0.000
211	B	211	LYS	1	0.888	0.932	72.911	-0.011	-0.011	0.000	0.000	0.000
212	B	212	ILE	0	-0.048	0.002	68.466	0.000	0.000	0.000	0.000	0.000
213	B	213	THR	0	0.023	-0.018	72.480	0.000	0.000	0.000	0.000	0.000
214	B	214	LYS	1	1.002	1.012	72.167	-0.015	-0.015	0.000	0.000	0.000
215	B	215	VAL	0	0.044	0.017	70.097	0.000	0.000	0.000	0.000	0.000
216	B	216	GLU	-1	-0.869	-0.919	68.554	0.016	0.016	0.000	0.000	0.000
217	B	217	TYR	0	-0.040	-0.048	67.253	0.000	0.000	0.000	0.000	0.000
218	B	218	ILE	0	0.072	0.036	66.792	0.000	0.000	0.000	0.000	0.000
219	B	219	LYS	1	0.908	0.962	64.446	-0.021	-0.021	0.000	0.000	0.000
220	B	220	ARG	1	0.846	0.940	62.685	-0.014	-0.014	0.000	0.000	0.000
221	B	221	ALA	0	-0.012	0.001	61.989	0.000	0.000	0.000	0.000	0.000
222	B	222	LEU	0	0.003	0.019	61.815	0.000	0.000	0.000	0.000	0.000
223	B	223	SER	0	-0.099	-0.063	58.786	0.002	0.002	0.000	0.000	0.000
224	B	224	LEU	0	-0.026	-0.004	53.658	-0.001	-0.001	0.000	0.000	0.000
225	B	225	ASN	0	-0.067	-0.055	52.746	0.002	0.002	0.000	0.000	0.000
226	B	226	THR	0	-0.004	-0.012	49.223	0.001	0.001	0.000	0.000	0.000
227	B	227	MET	0	-0.078	-0.035	45.957	-0.002	-0.002	0.000	0.000	0.000
228	B	228	THR	0	0.013	0.000	40.658	0.002	0.002	0.000	0.000	0.000
229	B	229	LYS	1	0.929	0.987	38.857	-0.037	-0.037	0.000	0.000	0.000
230	B	230	ASP	-1	-0.790	-0.887	37.902	0.034	0.034	0.000	0.000	0.000
231	B	231	ALA	0	-0.022	-0.021	34.300	-0.001	-0.001	0.000	0.000	0.000
232	B	232	GLU	-1	-0.833	-0.907	34.535	0.053	0.053	0.000	0.000	0.000
233	B	233	ARG	1	0.938	0.968	27.017	-0.031	-0.031	0.000	0.000	0.000
234	B	234	GLY	0	0.044	0.034	28.586	0.002	0.002	0.000	0.000	0.000
235	B	235	LYS	1	0.964	0.980	29.617	-0.064	-0.064	0.000	0.000	0.000
236	B	236	LEU	0	0.042	0.032	29.513	-0.007	-0.007	0.000	0.000	0.000
237	B	237	LYS	1	0.938	0.960	31.688	-0.101	-0.101	0.000	0.000	0.000
238	B	238	ARG	1	0.907	0.966	33.124	-0.066	-0.066	0.000	0.000	0.000
239	B	239	ARG	1	0.895	0.935	38.083	-0.047	-0.047	0.000	0.000	0.000
240	B	240	ALA	0	0.009	0.005	41.127	-0.003	-0.003	0.000	0.000	0.000
241	B	241	ILE	0	-0.031	-0.016	43.267	0.002	0.002	0.000	0.000	0.000
242	B	242	ALA	0	0.057	0.014	45.961	-0.001	-0.001	0.000	0.000	0.000
243	B	243	THR	0	-0.079	-0.033	49.358	-0.001	-0.001	0.000	0.000	0.000
244	B	244	ALA	0	0.069	0.039	51.737	0.000	0.000	0.000	0.000	0.000
245	B	245	GLY	0	0.060	0.019	55.021	-0.001	-0.001	0.000	0.000	0.000
246	B	246	ILE	0	-0.026	-0.025	58.303	0.000	0.000	0.000	0.000	0.000
247	B	247	GLN	0	0.041	0.016	60.441	0.000	0.000	0.000	0.000	0.000
248	B	248	ILE	0	0.052	0.035	57.768	0.000	0.000	0.000	0.000	0.000
249	B	249	ARG	1	0.854	0.913	53.243	-0.016	-0.016	0.000	0.000	0.000
250	B	250	GLY	0	0.033	0.014	58.614	0.000	0.000	0.000	0.000	0.000
251	B	251	PHE	0	0.059	0.026	61.288	0.000	0.000	0.000	0.000	0.000
252	B	252	VAL	0	-0.015	-0.010	54.741	0.001	0.001	0.000	0.000	0.000
253	B	253	LEU	0	-0.058	-0.027	55.463	0.000	0.000	0.000	0.000	0.000
254	B	254	VAL	0	0.028	0.025	57.521	0.000	0.000	0.000	0.000	0.000
255	B	255	VAL	0	0.051	0.036	56.816	0.000	0.000	0.000	0.000	0.000
256	B	256	GLU	-1	-0.777	-0.908	51.516	0.027	0.027	0.000	0.000	0.000
257	B	257	ASN	0	-0.061	-0.026	54.611	0.000	0.000	0.000	0.000	0.000
258	B	258	LEU	0	0.019	0.020	56.741	0.000	0.000	0.000	0.000	0.000
259	B	259	ALA	0	0.002	-0.004	53.724	0.000	0.000	0.000	0.000	0.000
260	B	260	LYS	1	0.913	0.958	50.749	-0.014	-0.014	0.000	0.000	0.000
261	B	261	ASN	0	-0.001	0.003	53.413	0.000	0.000	0.000	0.000	0.000
262	B	262	ILE	0	0.034	0.024	54.400	0.000	0.000	0.000	0.000	0.000
263	B	263	CYS	0	-0.043	-0.027	49.955	0.001	0.001	0.000	0.000	0.000
264	B	264	GLU	-1	-0.950	-0.964	50.675	0.016	0.016	0.000	0.000	0.000
265	B	265	ASN	0	-0.066	-0.028	51.918	-0.001	-0.001	0.000	0.000	0.000
266	B	266	LEU	0	0.016	0.024	50.799	0.001	0.001	0.000	0.000	0.000
267	B	267	GLU	-1	-0.931	-0.972	48.787	0.027	0.027	0.000	0.000	0.000
268	B	268	GLN	0	0.043	0.025	46.344	-0.001	-0.001	0.000	0.000	0.000
269	B	269	SER	0	-0.071	-0.037	45.322	0.003	0.003	0.000	0.000	0.000
270	B	270	GLY	0	-0.021	-0.012	42.551	-0.002	-0.002	0.000	0.000	0.000
271	B	271	LEU	0	-0.032	-0.032	43.003	0.000	0.000	0.000	0.000	0.000
272	B	272	PRO	0	0.013	-0.002	45.734	0.000	0.000	0.000	0.000	0.000
273	B	273	VAL	0	0.013	0.024	43.905	-0.001	-0.001	0.000	0.000	0.000
274	B	274	GLY	0	0.065	0.009	41.280	0.003	0.003	0.000	0.000	0.000
275	B	275	GLY	0	-0.010	-0.007	38.225	-0.002	-0.002	0.000	0.000	0.000
276	B	276	ASN	0	-0.021	-0.044	37.417	0.005	0.005	0.000	0.000	0.000
277	B	277	GLU	-1	-0.891	-0.932	39.564	0.014	0.014	0.000	0.000	0.000
278	B	278	LYS	1	0.903	0.970	37.882	-0.034	-0.034	0.000	0.000	0.000
279	B	279	LYS	1	0.972	0.978	32.933	-0.022	-0.022	0.000	0.000	0.000
280	B	280	ALA	0	0.010	0.028	38.621	0.003	0.003	0.000	0.000	0.000
281	B	281	LYS	1	0.882	0.953	41.399	-0.025	-0.025	0.000	0.000	0.000
282	B	282	LEU	0	0.004	-0.012	38.600	0.001	0.001	0.000	0.000	0.000
283	B	283	SER	0	-0.025	-0.030	37.956	0.002	0.002	0.000	0.000	0.000
284	B	284	ASN	0	-0.011	-0.006	39.763	0.001	0.001	0.000	0.000	0.000
285	B	285	ALA	0	0.014	0.013	43.114	0.000	0.000	0.000	0.000	0.000
286	B	286	VAL	0	-0.001	-0.005	37.956	0.001	0.001	0.000	0.000	0.000
287	B	287	ALA	0	0.000	0.008	41.309	0.002	0.002	0.000	0.000	0.000
288	B	288	LYS	1	0.972	0.983	42.566	-0.025	-0.025	0.000	0.000	0.000
289	B	289	MET	0	-0.031	-0.002	42.488	0.001	0.001	0.000	0.000	0.000
290	B	290	LEU	0	0.007	0.017	39.092	0.002	0.002	0.000	0.000	0.000
291	B	291	SER	0	-0.006	-0.017	43.111	0.000	0.000	0.000	0.000	0.000
292	B	292	ASN	0	-0.053	-0.028	45.873	-0.002	-0.002	0.000	0.000	0.000
293	B	293	CYS	0	-0.042	0.002	44.480	0.001	0.001	0.000	0.000	0.000
294	B	294	PRO	0	-0.003	-0.001	46.550	-0.002	-0.002	0.000	0.000	0.000
295	B	295	PRO	0	0.001	-0.014	47.245	0.002	0.002	0.000	0.000	0.000
296	B	296	GLY	0	-0.028	-0.008	45.401	0.000	0.000	0.000	0.000	0.000
297	B	297	GLY	0	0.004	0.028	45.408	0.001	0.001	0.000	0.000	0.000
298	B	298	ILE	0	0.006	-0.004	39.674	0.002	0.002	0.000	0.000	0.000
299	B	299	SER	0	0.014	0.017	40.530	-0.001	-0.001	0.000	0.000	0.000
300	B	300	MET	0	0.001	0.008	36.520	0.005	0.005	0.000	0.000	0.000
301	B	301	THR	0	-0.003	-0.017	36.168	-0.007	-0.007	0.000	0.000	0.000
302	B	302	VAL	0	-0.041	-0.031	36.243	0.007	0.007	0.000	0.000	0.000
303	B	303	THR	0	0.013	-0.002	32.307	-0.006	-0.006	0.000	0.000	0.000
304	B	304	GLY	0	0.007	-0.004	35.358	0.006	0.006	0.000	0.000	0.000
305	B	305	ASP	-1	-0.873	-0.928	36.056	0.082	0.082	0.000	0.000	0.000
306	B	306	ASN	0	0.015	0.012	38.185	0.003	0.003	0.000	0.000	0.000
307	B	307	THR	0	-0.060	-0.041	40.422	0.001	0.001	0.000	0.000	0.000
308	B	308	LYS	1	0.850	0.921	41.411	-0.074	-0.074	0.000	0.000	0.000
309	B	309	TRP	0	0.105	0.059	43.716	-0.001	-0.001	0.000	0.000	0.000
310	B	310	ASN	0	0.021	-0.007	45.049	-0.004	-0.004	0.000	0.000	0.000
311	B	311	GLU	-1	-0.858	-0.917	45.340	0.055	0.055	0.000	0.000	0.000
312	B	312	CYS	0	-0.030	-0.002	48.187	0.000	0.000	0.000	0.000	0.000
313	B	313	LEU	0	0.042	0.050	48.856	-0.002	-0.002	0.000	0.000	0.000
314	B	314	ASN	0	0.035	0.003	51.948	-0.002	-0.002	0.000	0.000	0.000
315	B	315	PRO	0	0.016	0.003	55.614	-0.001	-0.001	0.000	0.000	0.000
316	B	316	ARG	1	0.922	0.958	57.893	-0.032	-0.032	0.000	0.000	0.000
317	B	317	ILE	0	0.050	0.033	56.555	-0.001	-0.001	0.000	0.000	0.000
318	B	318	PHE	0	0.016	-0.011	52.139	0.000	0.000	0.000	0.000	0.000
319	B	319	LEU	0	-0.034	-0.013	58.231	-0.001	-0.001	0.000	0.000	0.000
320	B	320	ALA	0	0.029	0.016	61.231	-0.001	-0.001	0.000	0.000	0.000
321	B	321	MET	0	-0.022	-0.001	54.705	0.000	0.000	0.000	0.000	0.000
322	B	322	THR	0	0.041	0.017	60.246	-0.001	-0.001	0.000	0.000	0.000
323	B	323	GLU	-1	-0.948	-0.938	62.081	0.019	0.019	0.000	0.000	0.000
324	B	324	ARG	1	0.753	0.868	62.450	-0.025	-0.025	0.000	0.000	0.000
325	B	325	ILE	0	-0.018	0.000	58.375	-0.001	-0.001	0.000	0.000	0.000
326	B	326	THR	0	-0.025	-0.049	62.817	-0.001	-0.001	0.000	0.000	0.000
327	B	327	ARG	1	0.930	0.974	65.754	-0.022	-0.022	0.000	0.000	0.000
328	B	328	ASP	-1	-0.867	-0.934	68.299	0.017	0.017	0.000	0.000	0.000
329	B	329	SER	0	-0.078	-0.030	67.643	-0.001	-0.001	0.000	0.000	0.000
330	B	330	PRO	0	0.021	0.000	70.018	0.000	0.000	0.000	0.000	0.000
331	B	331	ILE	0	0.072	0.022	71.392	0.000	0.000	0.000	0.000	0.000
332	B	332	TRP	0	0.037	0.020	69.006	0.001	0.001	0.000	0.000	0.000
333	B	333	PHE	0	0.019	0.004	63.641	0.000	0.000	0.000	0.000	0.000
334	B	334	ARG	1	0.896	0.948	67.250	-0.018	-0.018	0.000	0.000	0.000
335	B	335	ASP	-1	-0.846	-0.918	67.458	0.017	0.017	0.000	0.000	0.000
336	B	336	PHE	0	-0.060	-0.029	63.756	0.000	0.000	0.000	0.000	0.000
337	B	337	CYS	0	-0.055	-0.034	63.013	0.000	0.000	0.000	0.000	0.000
338	B	338	SER	0	0.006	-0.005	62.810	0.001	0.001	0.000	0.000	0.000
339	B	339	ILE	0	0.020	0.009	64.362	0.001	0.001	0.000	0.000	0.000
340	B	340	ALA	0	0.010	0.000	59.144	0.001	0.001	0.000	0.000	0.000
341	B	341	PRO	0	0.029	0.009	59.452	0.001	0.001	0.000	0.000	0.000
342	B	342	VAL	0	0.065	0.042	60.513	0.001	0.001	0.000	0.000	0.000
343	B	343	LEU	0	-0.024	-0.017	61.498	0.001	0.001	0.000	0.000	0.000
344	B	344	PHE	0	-0.031	-0.042	54.382	0.001	0.001	0.000	0.000	0.000
345	B	345	SER	0	-0.004	0.004	58.686	0.002	0.002	0.000	0.000	0.000
346	B	346	ASN	0	-0.066	-0.031	60.743	0.001	0.001	0.000	0.000	0.000
347	B	347	LYS	1	0.843	0.956	54.650	-0.034	-0.034	0.000	0.000	0.000
348	B	348	ILE	0	-0.018	-0.008	59.026	0.001	0.001	0.000	0.000	0.000
349	B	349	ALA	0	0.013	0.002	53.736	-0.001	-0.001	0.000	0.000	0.000
350	B	350	ARG	1	0.974	0.984	55.230	-0.021	-0.021	0.000	0.000	0.000
351	B	351	LEU	0	0.065	0.037	52.847	0.001	0.001	0.000	0.000	0.000
352	B	352	GLY	0	0.047	0.034	51.075	0.002	0.002	0.000	0.000	0.000
353	B	353	LYS	1	0.888	0.922	46.925	-0.024	-0.024	0.000	0.000	0.000
354	B	354	GLY	0	0.093	0.066	51.438	-0.001	-0.001	0.000	0.000	0.000
355	B	355	PHE	0	0.017	0.008	47.907	0.002	0.002	0.000	0.000	0.000
356	B	356	MET	0	-0.041	-0.010	48.501	-0.002	-0.002	0.000	0.000	0.000
357	B	357	ILE	0	0.030	0.032	49.818	0.002	0.002	0.000	0.000	0.000
358	B	358	THR	0	-0.012	-0.034	48.401	-0.002	-0.002	0.000	0.000	0.000
359	B	359	SER	0	0.003	0.016	51.091	0.001	0.001	0.000	0.000	0.000
360	B	360	LYS	1	1.026	1.000	43.178	-0.043	-0.043	0.000	0.000	0.000
361	B	361	THR	0	0.014	0.001	48.699	-0.001	-0.001	0.000	0.000	0.000
362	B	362	LYS	1	0.988	0.992	51.042	-0.025	-0.025	0.000	0.000	0.000
363	B	363	ARG	1	0.947	0.988	44.633	-0.023	-0.023	0.000	0.000	0.000
364	B	364	LEU	0	0.003	0.009	50.729	-0.002	-0.002	0.000	0.000	0.000
365	B	365	LYS	1	0.958	0.953	47.559	-0.017	-0.017	0.000	0.000	0.000
366	B	366	ALA	0	0.006	0.007	52.204	-0.002	-0.002	0.000	0.000	0.000
367	B	367	GLN	0	-0.023	-0.024	49.639	0.002	0.002	0.000	0.000	0.000
368	B	368	ILE	0	0.024	0.024	53.859	-0.002	-0.002	0.000	0.000	0.000
369	B	369	PRO	0	0.011	0.002	54.959	0.001	0.001	0.000	0.000	0.000
370	B	370	CYS	0	-0.012	-0.011	54.625	0.001	0.001	0.000	0.000	0.000
371	B	371	PRO	0	0.031	0.014	56.936	0.001	0.001	0.000	0.000	0.000
372	B	372	ASP	-1	-0.888	-0.921	59.796	0.022	0.022	0.000	0.000	0.000
373	B	373	LEU	0	-0.043	-0.021	54.002	0.001	0.001	0.000	0.000	0.000
374	B	374	PHE	0	0.030	0.022	57.665	0.002	0.002	0.000	0.000	0.000
375	B	375	SER	0	0.002	0.020	60.232	0.000	0.000	0.000	0.000	0.000
376	B	376	ILE	0	-0.064	-0.050	56.292	-0.001	-0.001	0.000	0.000	0.000
377	B	377	PRO	0	0.026	0.031	58.993	0.001	0.001	0.000	0.000	0.000
378	B	378	LEU	0	0.049	0.014	55.677	0.001	0.001	0.000	0.000	0.000
379	B	379	GLU	-1	-0.900	-0.950	54.414	0.041	0.041	0.000	0.000	0.000
380	B	380	ARG	1	0.897	0.947	53.440	-0.029	-0.029	0.000	0.000	0.000
381	B	381	TYR	0	-0.061	-0.033	51.479	0.000	0.000	0.000	0.000	0.000
382	B	382	ASN	0	0.020	0.026	45.674	0.001	0.001	0.000	0.000	0.000
383	B	383	GLU	-1	-0.885	-0.967	45.943	0.066	0.066	0.000	0.000	0.000
384	B	384	GLU	-1	-0.893	-0.950	42.680	0.066	0.066	0.000	0.000	0.000
385	B	385	THR	0	-0.045	-0.056	46.650	-0.001	-0.001	0.000	0.000	0.000
386	B	386	ARG	1	0.905	0.966	49.132	-0.052	-0.052	0.000	0.000	0.000
387	B	387	ALA	0	-0.017	-0.012	49.274	-0.002	-0.002	0.000	0.000	0.000
388	B	388	LYS	1	0.895	0.966	44.817	-0.057	-0.057	0.000	0.000	0.000
389	B	389	LEU	0	0.037	0.011	51.010	-0.001	-0.001	0.000	0.000	0.000
390	B	390	LYS	1	0.916	0.954	54.337	-0.049	-0.049	0.000	0.000	0.000
391	B	391	LYS	1	0.992	0.994	49.677	-0.059	-0.059	0.000	0.000	0.000
392	B	392	LEU	0	-0.003	0.008	54.132	0.000	0.000	0.000	0.000	0.000
393	B	393	LYS	1	0.947	0.976	55.912	-0.038	-0.038	0.000	0.000	0.000
394	B	394	PRO	0	0.022	0.027	58.438	-0.002	-0.002	0.000	0.000	0.000
395	B	395	PHE	0	0.018	0.011	56.322	-0.001	-0.001	0.000	0.000	0.000
396	B	396	PHE	0	-0.056	-0.027	58.093	0.000	0.000	0.000	0.000	0.000
397	B	397	ASN	0	0.023	0.006	60.349	0.000	0.000	0.000	0.000	0.000
398	B	398	GLU	-1	-0.858	-0.938	62.058	0.026	0.026	0.000	0.000	0.000
399	B	399	GLU	-1	-0.888	-0.939	62.848	0.022	0.022	0.000	0.000	0.000
400	B	400	GLY	0	-0.050	-0.037	59.786	-0.001	-0.001	0.000	0.000	0.000
401	B	401	THR	0	-0.111	-0.049	57.920	0.001	0.001	0.000	0.000	0.000
402	B	402	ALA	0	0.035	0.014	56.006	0.001	0.001	0.000	0.000	0.000
403	B	403	SER	0	-0.008	-0.014	57.992	-0.001	-0.001	0.000	0.000	0.000
404	B	404	LEU	0	-0.002	-0.021	52.658	0.002	0.002	0.000	0.000	0.000
405	B	405	SER	0	0.003	0.010	57.141	0.000	0.000	0.000	0.000	0.000
406	B	406	PRO	0	0.035	0.012	55.191	-0.001	-0.001	0.000	0.000	0.000
407	B	407	GLY	0	0.039	0.016	52.351	0.000	0.000	0.000	0.000	0.000
408	B	408	MET	0	-0.033	-0.006	50.458	-0.003	-0.003	0.000	0.000	0.000
409	B	409	MET	0	-0.039	-0.027	49.697	0.002	0.002	0.000	0.000	0.000
410	B	410	MET	0	-0.064	-0.058	41.774	0.000	0.000	0.000	0.000	0.000
411	B	411	GLY	0	0.002	0.029	46.145	-0.001	-0.001	0.000	0.000	0.000
412	B	412	MET	0	-0.050	-0.015	47.006	-0.003	-0.003	0.000	0.000	0.000
413	B	413	PHE	0	0.058	0.019	50.699	-0.002	-0.002	0.000	0.000	0.000
414	B	414	ASN	0	0.005	-0.002	44.703	0.001	0.001	0.000	0.000	0.000
415	B	415	MET	0	0.001	0.015	48.691	0.002	0.002	0.000	0.000	0.000
416	B	416	LEU	0	0.049	0.019	50.551	0.001	0.001	0.000	0.000	0.000
417	B	417	SER	0	-0.040	-0.022	48.712	0.002	0.002	0.000	0.000	0.000
418	B	418	THR	0	-0.007	-0.019	46.932	0.003	0.003	0.000	0.000	0.000
419	B	419	VAL	0	0.019	0.009	48.820	0.001	0.001	0.000	0.000	0.000
420	B	420	LEU	0	0.000	0.001	51.633	0.000	0.000	0.000	0.000	0.000
421	B	421	GLY	0	-0.001	-0.010	48.115	0.001	0.001	0.000	0.000	0.000
422	B	422	VAL	0	0.011	-0.009	48.216	0.002	0.002	0.000	0.000	0.000
423	B	423	ALA	0	0.006	0.006	49.888	0.000	0.000	0.000	0.000	0.000
424	B	424	ALA	0	0.010	0.008	49.300	0.000	0.000	0.000	0.000	0.000
425	B	425	LEU	0	-0.044	-0.022	45.155	0.001	0.001	0.000	0.000	0.000
426	B	426	GLY	0	0.020	0.012	49.218	0.000	0.000	0.000	0.000	0.000
427	B	427	ILE	0	0.000	0.012	52.492	-0.001	-0.001	0.000	0.000	0.000
428	B	428	LYS	1	0.940	0.996	50.673	-0.036	-0.036	0.000	0.000	0.000
429	B	429	ASN	0	-0.049	-0.056	51.018	0.001	0.001	0.000	0.000	0.000
430	B	430	ILE	0	0.037	0.017	52.370	-0.002	-0.002	0.000	0.000	0.000
431	B	431	GLY	0	-0.020	-0.013	55.156	0.001	0.001	0.000	0.000	0.000
432	B	432	ASN	0	-0.040	-0.016	57.220	0.000	0.000	0.000	0.000	0.000
433	B	433	LYS	1	0.888	0.971	52.591	-0.053	-0.053	0.000	0.000	0.000
434	B	434	GLU	-1	-0.901	-0.953	51.972	0.045	0.045	0.000	0.000	0.000
435	B	435	TYR	0	-0.044	-0.071	47.963	0.002	0.002	0.000	0.000	0.000
436	B	436	LEU	0	-0.037	-0.011	48.503	-0.003	-0.003	0.000	0.000	0.000
437	B	437	TRP	0	-0.067	-0.028	46.199	0.003	0.003	0.000	0.000	0.000
438	B	438	ASP	-1	-0.848	-0.938	45.875	0.037	0.037	0.000	0.000	0.000
439	B	439	GLY	0	-0.011	-0.012	43.666	0.004	0.004	0.000	0.000	0.000
440	B	440	LEU	0	-0.046	-0.007	39.701	-0.004	-0.004	0.000	0.000	0.000
441	B	441	GLN	0	0.002	-0.007	42.789	0.004	0.004	0.000	0.000	0.000
442	B	442	SER	0	-0.008	-0.018	41.179	-0.005	-0.005	0.000	0.000	0.000
443	B	443	SER	0	-0.059	-0.024	42.187	0.001	0.001	0.000	0.000	0.000
444	B	444	ASP	-1	-0.925	-0.966	40.099	0.058	0.058	0.000	0.000	0.000
445	B	445	ASP	-1	-0.786	-0.887	37.022	0.069	0.069	0.000	0.000	0.000
446	B	446	PHE	0	-0.055	-0.030	39.636	-0.004	-0.004	0.000	0.000	0.000
447	B	447	ALA	0	0.026	0.008	38.349	0.005	0.005	0.000	0.000	0.000
448	B	448	LEU	0	-0.036	0.003	39.887	-0.004	-0.004	0.000	0.000	0.000
449	B	449	PHE	0	0.045	0.010	38.749	0.004	0.004	0.000	0.000	0.000
450	B	450	VAL	0	0.006	-0.011	42.074	-0.003	-0.003	0.000	0.000	0.000
451	B	451	ASN	0	0.001	0.009	43.015	0.005	0.005	0.000	0.000	0.000
452	B	452	ALA	0	0.035	0.002	45.079	-0.002	-0.002	0.000	0.000	0.000
453	B	453	LYS	1	0.931	0.976	46.011	-0.046	-0.046	0.000	0.000	0.000
454	B	454	ASP	-1	-0.798	-0.900	44.085	0.067	0.067	0.000	0.000	0.000
455	B	455	GLU	-1	-0.890	-0.956	37.921	0.098	0.098	0.000	0.000	0.000
456	B	456	GLU	-1	-0.907	-0.963	41.463	0.087	0.087	0.000	0.000	0.000
457	B	457	THR	0	-0.029	-0.015	43.869	-0.001	-0.001	0.000	0.000	0.000
458	B	458	CYS	0	-0.058	-0.010	42.185	-0.002	-0.002	0.000	0.000	0.000
459	B	459	MET	0	-0.021	-0.012	39.150	0.000	0.000	0.000	0.000	0.000
460	B	460	GLU	-1	-0.899	-0.946	43.220	0.058	0.058	0.000	0.000	0.000
461	B	461	GLY	0	0.055	0.026	46.654	-0.002	-0.002	0.000	0.000	0.000
462	B	462	ILE	0	-0.010	-0.017	40.318	-0.001	-0.001	0.000	0.000	0.000
463	B	463	ASN	0	-0.056	-0.024	44.531	0.002	0.002	0.000	0.000	0.000
464	B	464	ASP	-1	-0.793	-0.861	46.263	0.055	0.055	0.000	0.000	0.000
465	B	465	PHE	0	0.021	0.040	44.204	-0.002	-0.002	0.000	0.000	0.000
466	B	466	TYR	0	-0.054	-0.047	43.762	0.000	0.000	0.000	0.000	0.000
467	B	467	ARG	1	0.910	0.942	46.530	-0.059	-0.059	0.000	0.000	0.000
468	B	468	THR	0	0.026	-0.013	50.032	-0.003	-0.003	0.000	0.000	0.000
469	B	469	CYS	0	-0.028	-0.009	47.871	-0.003	-0.003	0.000	0.000	0.000
470	B	470	LYS	1	0.855	0.941	46.410	-0.067	-0.067	0.000	0.000	0.000
471	B	471	LEU	0	0.005	0.009	51.026	-0.001	-0.001	0.000	0.000	0.000
472	B	472	LEU	0	0.001	0.006	52.041	-0.002	-0.002	0.000	0.000	0.000
473	B	473	GLY	0	-0.030	-0.007	52.121	-0.001	-0.001	0.000	0.000	0.000
474	B	474	ILE	0	-0.041	-0.013	46.532	0.001	0.001	0.000	0.000	0.000
475	B	475	ASN	0	-0.017	-0.011	45.378	0.004	0.004	0.000	0.000	0.000
476	B	476	MET	0	0.129	0.083	39.688	0.000	0.000	0.000	0.000	0.000
477	B	477	SER	0	-0.061	-0.056	37.186	0.004	0.004	0.000	0.000	0.000
478	B	478	LYS	1	0.992	0.998	38.237	-0.087	-0.087	0.000	0.000	0.000
479	B	479	LYS	1	0.891	0.943	34.714	-0.101	-0.101	0.000	0.000	0.000
480	B	480	LYS	1	0.914	0.945	32.994	-0.092	-0.092	0.000	0.000	0.000
481	B	481	SER	0	0.039	0.041	33.475	-0.001	-0.001	0.000	0.000	0.000
482	B	482	TYR	0	-0.032	-0.008	29.967	0.008	0.008	0.000	0.000	0.000
483	B	483	CYS	0	-0.028	-0.015	33.870	-0.009	-0.009	0.000	0.000	0.000
484	B	484	ASN	0	-0.048	-0.026	31.957	0.014	0.014	0.000	0.000	0.000
485	B	485	GLU	-1	-0.888	-0.935	34.023	0.082	0.082	0.000	0.000	0.000
486	B	486	THR	0	-0.011	-0.035	34.292	0.004	0.004	0.000	0.000	0.000
487	B	487	GLY	0	0.094	0.051	33.779	-0.001	-0.001	0.000	0.000	0.000
488	B	488	MET	0	-0.069	-0.049	28.241	-0.002	-0.002	0.000	0.000	0.000
489	B	489	PHE	0	-0.015	0.006	31.842	0.002	0.002	0.000	0.000	0.000
490	B	490	GLU	-1	-0.901	-0.954	30.299	0.082	0.082	0.000	0.000	0.000
491	B	491	PHE	0	0.078	0.039	32.473	-0.003	-0.003	0.000	0.000	0.000
492	B	492	THR	0	-0.051	-0.027	35.034	-0.009	-0.009	0.000	0.000	0.000
493	B	493	SER	0	-0.086	-0.049	30.713	-0.004	-0.004	0.000	0.000	0.000
494	B	494	MET	0	-0.101	-0.033	30.673	-0.007	-0.007	0.000	0.000	0.000
495	B	495	PHE	0	0.035	0.003	27.548	0.005	0.005	0.000	0.000	0.000
496	B	496	TYR	0	-0.001	0.013	30.002	-0.007	-0.007	0.000	0.000	0.000
497	B	497	ARG	1	0.908	0.931	25.429	-0.102	-0.102	0.000	0.000	0.000
498	B	498	ASP	-1	-0.881	-0.919	30.061	0.065	0.065	0.000	0.000	0.000
499	B	499	GLY	0	0.023	0.007	32.822	-0.008	-0.008	0.000	0.000	0.000
500	B	500	PHE	0	-0.063	-0.034	31.370	0.005	0.005	0.000	0.000	0.000
501	B	501	VAL	0	-0.009	0.009	26.451	-0.006	-0.006	0.000	0.000	0.000
502	B	502	SER	0	-0.056	-0.026	25.830	0.002	0.002	0.000	0.000	0.000
503	B	503	ASN	0	0.043	-0.004	25.565	0.008	0.008	0.000	0.000	0.000
504	B	504	PHE	0	0.032	0.007	23.491	-0.003	-0.003	0.000	0.000	0.000
505	B	505	ALA	0	0.022	0.018	22.979	-0.007	-0.007	0.000	0.000	0.000
506	B	506	MET	0	-0.041	-0.020	25.009	-0.001	-0.001	0.000	0.000	0.000
507	B	507	GLU	-1	-0.873	-0.931	28.522	0.007	0.007	0.000	0.000	0.000
508	B	508	LEU	0	-0.043	0.007	23.338	-0.007	-0.007	0.000	0.000	0.000
509	B	509	PRO	0	-0.033	-0.040	27.687	-0.007	-0.007	0.000	0.000	0.000
510	B	510	SER	0	-0.055	-0.033	29.845	-0.004	-0.004	0.000	0.000	0.000
511	B	511	PHE	0	-0.007	-0.010	29.081	-0.005	-0.005	0.000	0.000	0.000
512	B	512	GLY	0	-0.016	0.006	31.224	-0.007	-0.007	0.000	0.000	0.000
513	B	513	VAL	0	-0.051	-0.030	32.103	0.002	0.002	0.000	0.000	0.000
514	B	514	ALA	0	-0.014	0.003	35.445	0.003	0.003	0.000	0.000	0.000
515	B	515	GLY	0	-0.033	-0.016	37.929	0.003	0.003	0.000	0.000	0.000
516	B	516	VAL	0	-0.061	-0.023	40.422	0.003	0.003	0.000	0.000	0.000
517	B	517	ASN	0	-0.008	-0.012	43.165	-0.001	-0.001	0.000	0.000	0.000
518	B	518	GLU	-1	-0.718	-0.819	42.176	-0.038	-0.038	0.000	0.000	0.000
519	B	519	SER	0	-0.020	0.008	42.494	-0.003	-0.003	0.000	0.000	0.000
520	B	520	ALA	0	0.063	0.027	43.666	-0.001	-0.001	0.000	0.000	0.000
521	B	521	ASP	-1	-0.713	-0.842	38.857	-0.027	-0.027	0.000	0.000	0.000
522	B	522	MET	0	-0.023	0.002	38.385	-0.003	-0.003	0.000	0.000	0.000
523	B	523	ALA	0	0.010	0.016	39.018	-0.002	-0.002	0.000	0.000	0.000
524	B	524	ILE	0	0.013	0.012	37.628	0.000	0.000	0.000	0.000	0.000
525	B	525	GLY	0	0.033	0.018	35.472	0.001	0.001	0.000	0.000	0.000
526	B	526	MET	0	-0.029	-0.017	34.453	-0.003	-0.003	0.000	0.000	0.000
527	B	527	THR	0	-0.011	-0.026	36.272	0.000	0.000	0.000	0.000	0.000
528	B	528	ILE	0	0.017	0.016	32.433	0.002	0.002	0.000	0.000	0.000
529	B	529	ILE	0	0.002	0.001	30.926	0.001	0.001	0.000	0.000	0.000
530	B	530	LYS	1	0.952	0.971	32.687	0.025	0.025	0.000	0.000	0.000
531	B	531	ASN	0	0.015	-0.007	35.222	0.001	0.001	0.000	0.000	0.000
532	B	532	ASN	0	-0.012	-0.003	30.062	0.007	0.007	0.000	0.000	0.000
533	B	533	MET	0	-0.068	-0.020	30.618	-0.001	-0.001	0.000	0.000	0.000
534	B	534	ILE	0	-0.042	-0.003	31.829	0.001	0.001	0.000	0.000	0.000
535	B	535	ASN	0	0.012	0.018	33.812	0.004	0.004	0.000	0.000	0.000
536	B	536	ASN	0	-0.063	-0.045	29.061	0.010	0.010	0.000	0.000	0.000
537	B	537	GLY	0	0.039	0.026	27.827	0.001	0.001	0.000	0.000	0.000
538	B	538	MET	0	-0.050	0.011	26.169	-0.005	-0.005	0.000	0.000	0.000
539	B	539	GLY	0	0.059	0.020	25.788	-0.001	-0.001	0.000	0.000	0.000
540	B	540	PRO	0	0.074	0.012	27.035	-0.003	-0.003	0.000	0.000	0.000
541	B	541	ALA	0	0.046	0.026	23.743	-0.002	-0.002	0.000	0.000	0.000
542	B	542	THR	0	0.032	0.015	22.312	-0.006	-0.006	0.000	0.000	0.000
543	B	543	ALA	0	0.039	0.018	24.717	0.001	0.001	0.000	0.000	0.000
544	B	544	GLN	0	-0.019	-0.023	27.905	-0.005	-0.005	0.000	0.000	0.000
545	B	545	THR	0	-0.008	-0.006	22.838	-0.006	-0.006	0.000	0.000	0.000
546	B	546	ALA	0	0.015	0.005	26.174	-0.001	-0.001	0.000	0.000	0.000
547	B	547	ILE	0	-0.012	0.003	27.944	0.004	0.004	0.000	0.000	0.000
548	B	548	GLN	0	-0.053	-0.029	26.674	-0.001	-0.001	0.000	0.000	0.000
549	B	549	LEU	0	-0.008	-0.008	23.881	0.000	0.000	0.000	0.000	0.000
550	B	550	PHE	0	0.065	0.048	28.092	0.002	0.002	0.000	0.000	0.000
551	B	551	ILE	0	0.020	0.009	31.519	0.003	0.003	0.000	0.000	0.000
552	B	552	ALA	0	-0.033	-0.012	29.328	0.002	0.002	0.000	0.000	0.000
553	B	553	ASP	-1	-0.819	-0.928	30.443	-0.051	-0.051	0.000	0.000	0.000
554	B	554	TYR	0	-0.051	-0.027	31.996	0.004	0.004	0.000	0.000	0.000
555	B	555	ARG	1	0.852	0.916	34.420	0.082	0.082	0.000	0.000	0.000
556	B	556	TYR	0	-0.027	-0.017	30.978	0.003	0.003	0.000	0.000	0.000
557	B	557	THR	0	-0.061	-0.019	34.533	0.004	0.004	0.000	0.000	0.000
558	B	558	TYR	0	-0.075	-0.068	36.732	0.005	0.005	0.000	0.000	0.000
559	B	559	LYS	1	0.864	0.937	38.558	0.050	0.050	0.000	0.000	0.000
560	B	560	CYS	0	-0.005	0.023	39.179	0.002	0.002	0.000	0.000	0.000
561	B	561	HIS	0	0.027	0.000	34.499	0.001	0.001	0.000	0.000	0.000
562	B	562	ARG	1	0.843	0.898	36.697	0.088	0.088	0.000	0.000	0.000
563	B	563	GLY	0	0.060	0.015	39.807	-0.001	-0.001	0.000	0.000	0.000
564	B	564	ASP	-1	-0.828	-0.875	39.657	-0.084	-0.084	0.000	0.000	0.000
565	B	565	SER	0	-0.058	-0.023	37.367	-0.005	-0.005	0.000	0.000	0.000
566	B	566	LYS	1	0.994	0.971	38.480	0.089	0.089	0.000	0.000	0.000
567	B	567	VAL	0	0.029	0.029	36.230	0.000	0.000	0.000	0.000	0.000
568	B	568	GLU	-1	-0.926	-0.958	38.924	-0.059	-0.059	0.000	0.000	0.000
569	B	569	GLY	0	0.025	-0.004	40.909	0.000	0.000	0.000	0.000	0.000
570	B	570	LYS	1	0.914	0.948	43.500	0.035	0.035	0.000	0.000	0.000
571	B	571	ARG	1	0.866	0.905	43.070	0.042	0.042	0.000	0.000	0.000
572	B	572	MET	0	0.017	0.025	40.753	0.001	0.001	0.000	0.000	0.000
573	B	573	LYS	1	0.940	0.981	44.270	0.043	0.043	0.000	0.000	0.000
574	B	574	ILE	0	0.047	0.015	47.366	0.000	0.000	0.000	0.000	0.000
575	B	575	ILE	0	-0.014	0.011	43.252	0.000	0.000	0.000	0.000	0.000
576	B	576	LYS	1	0.882	0.930	42.517	0.064	0.064	0.000	0.000	0.000
577	B	577	GLU	-1	-0.935	-0.952	46.760	-0.043	-0.043	0.000	0.000	0.000
578	B	578	LEU	0	-0.033	-0.003	48.097	0.001	0.001	0.000	0.000	0.000
579	B	579	TRP	0	0.001	0.014	42.505	0.000	0.000	0.000	0.000	0.000
580	B	580	GLU	-1	-0.968	-0.985	47.995	-0.060	-0.060	0.000	0.000	0.000
581	B	581	ASN	0	-0.043	-0.026	50.585	0.000	0.000	0.000	0.000	0.000
582	B	582	THR	0	-0.061	-0.027	49.956	0.002	0.002	0.000	0.000	0.000
583	B	583	LYS	1	0.946	0.975	51.104	0.044	0.044	0.000	0.000	0.000
584	B	584	GLY	0	0.007	0.000	50.290	-0.003	-0.003	0.000	0.000	0.000
585	B	585	ARG	1	0.871	0.918	45.771	0.061	0.061	0.000	0.000	0.000
586	B	586	ASP	-1	-0.900	-0.960	44.453	-0.057	-0.057	0.000	0.000	0.000
587	B	587	GLY	0	0.040	0.010	45.333	0.000	0.000	0.000	0.000	0.000
588	B	588	LEU	0	-0.035	0.001	45.567	0.002	0.002	0.000	0.000	0.000
589	B	589	LEU	0	0.027	0.017	44.307	-0.003	-0.003	0.000	0.000	0.000
590	B	590	VAL	0	-0.019	-0.003	38.054	-0.002	-0.002	0.000	0.000	0.000
591	B	591	ALA	0	0.008	-0.015	41.284	-0.002	-0.002	0.000	0.000	0.000
592	B	592	ASP	-1	-0.849	-0.894	42.997	-0.040	-0.040	0.000	0.000	0.000
593	B	593	GLY	0	0.016	0.010	41.802	-0.001	-0.001	0.000	0.000	0.000
594	B	594	GLY	0	0.031	0.021	42.431	-0.003	-0.003	0.000	0.000	0.000
595	B	595	PRO	0	-0.049	-0.025	39.233	-0.004	-0.004	0.000	0.000	0.000
596	B	596	ASN	0	0.038	-0.003	34.408	0.009	0.009	0.000	0.000	0.000
597	B	597	ILE	0	0.021	0.016	37.743	-0.004	-0.004	0.000	0.000	0.000
598	B	598	TYR	0	-0.042	-0.025	36.495	-0.001	-0.001	0.000	0.000	0.000
599	B	599	ASN	0	-0.002	-0.005	33.672	-0.006	-0.006	0.000	0.000	0.000
600	B	600	LEU	0	0.056	-0.002	30.990	0.004	0.004	0.000	0.000	0.000
601	B	601	ARG	1	0.947	0.979	35.044	0.067	0.067	0.000	0.000	0.000
602	B	602	ASN	0	0.010	0.009	38.513	0.002	0.002	0.000	0.000	0.000
603	B	603	LEU	0	0.025	0.010	34.295	0.001	0.001	0.000	0.000	0.000
604	B	604	HIS	0	-0.003	0.002	38.756	0.001	0.001	0.000	0.000	0.000
605	B	605	ILE	0	-0.002	0.016	41.905	0.002	0.002	0.000	0.000	0.000
606	B	606	PRO	0	0.069	0.034	43.284	-0.003	-0.003	0.000	0.000	0.000
607	B	607	GLU	-1	-0.697	-0.862	42.356	-0.050	-0.050	0.000	0.000	0.000
608	B	608	ILE	0	0.004	-0.011	44.433	-0.001	-0.001	0.000	0.000	0.000
609	B	609	VAL	0	0.000	-0.003	47.861	0.000	0.000	0.000	0.000	0.000
610	B	610	LEU	0	-0.054	-0.019	42.224	-0.001	-0.001	0.000	0.000	0.000
611	B	611	LYS	1	0.770	0.876	41.821	0.054	0.054	0.000	0.000	0.000
612	B	612	TYR	0	0.044	0.030	47.593	0.000	0.000	0.000	0.000	0.000
613	B	613	ASN	0	-0.057	-0.052	51.288	0.002	0.002	0.000	0.000	0.000
614	B	614	LEU	0	-0.006	0.009	46.660	0.000	0.000	0.000	0.000	0.000
615	B	615	MET	0	-0.114	-0.038	49.080	0.000	0.000	0.000	0.000	0.000
616	B	616	ASP	-1	-0.720	-0.841	52.066	-0.043	-0.043	0.000	0.000	0.000
617	B	617	PRO	0	0.011	0.001	54.696	0.001	0.001	0.000	0.000	0.000
618	B	618	GLU	-1	-0.852	-0.942	56.958	-0.034	-0.034	0.000	0.000	0.000
619	B	619	TYR	0	-0.065	-0.059	48.446	0.001	0.001	0.000	0.000	0.000
620	B	620	LYS	1	0.968	0.984	53.908	0.035	0.035	0.000	0.000	0.000
621	B	621	GLY	0	-0.001	0.010	54.833	0.001	0.001	0.000	0.000	0.000
622	B	622	ARG	1	0.906	0.949	55.496	0.034	0.034	0.000	0.000	0.000
623	B	623	LEU	0	-0.040	-0.015	49.770	0.001	0.001	0.000	0.000	0.000
624	B	624	LEU	0	0.000	-0.015	52.502	0.001	0.001	0.000	0.000	0.000
625	B	625	HIS	0	0.004	0.020	55.634	0.002	0.002	0.000	0.000	0.000
626	B	626	PRO	0	0.062	0.024	58.329	0.000	0.000	0.000	0.000	0.000
627	B	627	GLN	0	-0.016	-0.003	60.270	0.001	0.001	0.000	0.000	0.000
628	B	628	ASN	0	-0.004	0.008	55.770	0.000	0.000	0.000	0.000	0.000
629	B	629	PRO	0	0.017	-0.001	57.280	0.001	0.001	0.000	0.000	0.000
630	B	630	PHE	0	-0.065	-0.041	52.753	0.001	0.001	0.000	0.000	0.000
631	B	631	VAL	0	0.022	0.018	53.441	0.001	0.001	0.000	0.000	0.000
632	B	632	GLY	0	-0.068	-0.037	54.905	0.001	0.001	0.000	0.000	0.000
633	B	633	HIS	0	-0.011	-0.008	57.921	-0.001	-0.001	0.000	0.000	0.000
634	B	634	LEU	0	-0.007	0.006	53.841	0.000	0.000	0.000	0.000	0.000
635	B	635	SER	0	0.060	0.024	55.330	0.001	0.001	0.000	0.000	0.000
636	B	636	ILE	0	0.021	-0.003	54.928	-0.001	-0.001	0.000	0.000	0.000
637	B	637	GLU	-1	-0.930	-0.972	52.084	-0.002	-0.002	0.000	0.000	0.000
638	B	638	GLY	0	-0.034	-0.010	50.730	0.000	0.000	0.000	0.000	0.000
639	B	639	ILE	0	-0.075	-0.036	50.664	-0.001	-0.001	0.000	0.000	0.000
640	B	640	LYS	1	0.986	1.005	49.266	0.005	0.005	0.000	0.000	0.000
641	B	641	GLU	-1	-0.925	-0.955	47.218	-0.003	-0.003	0.000	0.000	0.000
642	B	642	ALA	0	-0.016	-0.008	43.287	-0.001	-0.001	0.000	0.000	0.000
643	B	643	ASP	-1	-0.898	-0.950	43.132	0.002	0.002	0.000	0.000	0.000
644	B	644	ILE	0	0.063	0.022	36.869	-0.002	-0.002	0.000	0.000	0.000
645	B	645	THR	0	-0.084	-0.027	35.789	0.004	0.004	0.000	0.000	0.000
646	B	653	LYS	1	0.874	0.923	43.863	-0.001	-0.001	0.000	0.000	0.000
647	B	654	MET	0	-0.012	0.017	39.813	0.001	0.001	0.000	0.000	0.000
648	B	655	ASP	-1	-0.873	-0.956	43.375	-0.007	-0.007	0.000	0.000	0.000
649	B	656	TYR	0	-0.066	-0.040	43.153	-0.003	-0.003	0.000	0.000	0.000
650	B	657	ASP	-1	-0.875	-0.928	44.848	-0.019	-0.019	0.000	0.000	0.000
651	B	658	ALA	0	-0.034	-0.041	45.663	-0.003	-0.003	0.000	0.000	0.000
652	B	659	VAL	0	-0.033	-0.006	47.548	0.002	0.002	0.000	0.000	0.000
653	B	660	SER	0	0.001	0.008	50.069	-0.001	-0.001	0.000	0.000	0.000
654	B	661	GLY	0	0.074	0.016	51.771	-0.001	-0.001	0.000	0.000	0.000
655	B	662	THR	0	-0.032	-0.010	51.719	0.001	0.001	0.000	0.000	0.000
656	B	663	HIS	1	0.789	0.865	46.495	0.037	0.037	0.000	0.000	0.000
657	B	664	SER	0	-0.002	0.010	47.519	0.000	0.000	0.000	0.000	0.000
658	B	665	TRP	0	-0.048	-0.002	44.224	0.003	0.003	0.000	0.000	0.000
659	B	666	ARG	1	0.970	0.982	49.242	0.015	0.015	0.000	0.000	0.000
660	B	667	THR	0	-0.003	0.003	45.928	0.000	0.000	0.000	0.000	0.000
661	B	668	LYS	1	0.940	0.974	49.274	0.016	0.016	0.000	0.000	0.000
662	B	669	ARG	1	0.894	0.930	50.697	0.005	0.005	0.000	0.000	0.000
663	B	670	ASN	0	0.040	0.004	48.611	0.000	0.000	0.000	0.000	0.000
664	B	671	ARG	1	0.999	0.983	51.628	0.010	0.010	0.000	0.000	0.000
665	B	672	SER	0	0.028	0.013	50.960	0.000	0.000	0.000	0.000	0.000
666	B	673	ILE	0	0.017	0.016	53.749	0.001	0.001	0.000	0.000	0.000
667	B	674	LEU	0	-0.003	-0.001	56.745	0.000	0.000	0.000	0.000	0.000
668	B	675	ASN	0	-0.048	-0.021	55.491	0.000	0.000	0.000	0.000	0.000
669	B	676	THR	0	-0.017	0.001	55.985	0.001	0.001	0.000	0.000	0.000
670	B	677	ASP	-1	-0.838	-0.917	59.170	0.007	0.007	0.000	0.000	0.000
671	B	678	GLN	0	0.090	0.020	58.422	0.001	0.001	0.000	0.000	0.000
672	B	679	ARG	1	0.905	0.955	61.180	-0.002	-0.002	0.000	0.000	0.000
673	B	680	ASN	0	0.024	0.002	62.544	-0.001	-0.001	0.000	0.000	0.000
674	B	681	MET	0	0.066	0.045	58.892	0.000	0.000	0.000	0.000	0.000
675	B	682	ILE	0	-0.032	-0.001	59.754	-0.001	-0.001	0.000	0.000	0.000
676	B	683	LEU	0	-0.002	-0.006	62.578	-0.001	-0.001	0.000	0.000	0.000
677	B	684	GLU	-1	-0.884	-0.956	64.932	0.003	0.003	0.000	0.000	0.000
678	B	685	GLU	-1	-0.838	-0.893	59.554	-0.004	-0.004	0.000	0.000	0.000
679	B	686	GLN	0	-0.019	-0.028	62.305	0.000	0.000	0.000	0.000	0.000
680	B	687	CYS	0	-0.030	-0.002	65.251	-0.001	-0.001	0.000	0.000	0.000
681	B	688	TYR	0	0.056	0.015	64.977	0.000	0.000	0.000	0.000	0.000
682	B	689	ALA	0	0.010	0.007	63.561	0.000	0.000	0.000	0.000	0.000
683	B	690	LYS	1	0.924	0.970	65.358	0.005	0.005	0.000	0.000	0.000
684	B	691	CYS	0	-0.006	0.000	68.610	0.000	0.000	0.000	0.000	0.000
685	B	692	CYS	0	-0.006	-0.006	65.604	0.000	0.000	0.000	0.000	0.000
686	B	693	ASN	0	0.019	0.008	64.353	0.000	0.000	0.000	0.000	0.000
687	B	694	LEU	0	0.003	0.007	67.177	0.000	0.000	0.000	0.000	0.000
688	B	695	PHE	0	0.017	-0.004	68.919	0.000	0.000	0.000	0.000	0.000
689	B	696	GLU	-1	-0.885	-0.966	64.126	-0.006	-0.006	0.000	0.000	0.000
690	B	697	ALA	0	-0.047	-0.008	68.322	0.000	0.000	0.000	0.000	0.000
691	B	698	CYS	0	-0.042	-0.003	70.538	0.000	0.000	0.000	0.000	0.000
692	B	699	PHE	0	-0.047	-0.030	70.484	0.000	0.000	0.000	0.000	0.000
693	B	700	ASN	0	0.081	0.030	67.936	0.000	0.000	0.000	0.000	0.000
694	B	701	SER	0	-0.053	-0.023	66.233	0.000	0.000	0.000	0.000	0.000
695	B	702	ALA	0	0.025	0.020	65.475	0.000	0.000	0.000	0.000	0.000
696	B	703	SER	0	0.021	0.001	61.246	0.000	0.000	0.000	0.000	0.000
697	B	704	TYR	0	-0.076	-0.018	59.532	0.000	0.000	0.000	0.000	0.000
698	B	705	ARG	1	0.964	0.972	61.445	0.003	0.003	0.000	0.000	0.000
699	B	706	LYS	1	0.911	0.941	60.056	-0.003	-0.003	0.000	0.000	0.000
700	B	707	PRO	0	-0.009	-0.002	64.968	0.000	0.000	0.000	0.000	0.000
701	B	708	VAL	0	0.007	0.004	68.282	0.001	0.001	0.000	0.000	0.000
702	B	709	GLY	0	-0.001	-0.006	70.704	-0.001	-0.001	0.000	0.000	0.000
703	B	710	GLN	0	-0.014	0.003	73.273	0.000	0.000	0.000	0.000	0.000
704	B	711	HIS	0	-0.001	0.026	75.513	0.001	0.001	0.000	0.000	0.000
705	B	712	SER	0	0.022	0.006	75.785	0.000	0.000	0.000	0.000	0.000
706	B	713	MET	0	0.024	-0.008	69.462	0.000	0.000	0.000	0.000	0.000
707	B	714	LEU	0	0.013	0.006	74.847	0.000	0.000	0.000	0.000	0.000
708	B	715	GLU	-1	-0.881	-0.940	77.831	0.000	0.000	0.000	0.000	0.000
709	B	716	ALA	0	0.000	-0.002	75.511	0.000	0.000	0.000	0.000	0.000
710	B	717	MET	0	-0.022	-0.017	73.893	0.000	0.000	0.000	0.000	0.000
711	B	718	ALA	0	0.044	0.031	77.117	0.000	0.000	0.000	0.000	0.000
712	B	719	HIS	0	0.039	0.006	80.804	-0.001	-0.001	0.000	0.000	0.000
713	B	720	ARG	1	0.812	0.919	73.739	0.006	0.006	0.000	0.000	0.000
714	B	721	LEU	0	0.051	0.014	77.040	0.000	0.000	0.000	0.000	0.000
715	B	722	ARG	1	0.934	0.977	80.377	0.003	0.003	0.000	0.000	0.000
716	B	723	MET	0	-0.054	-0.035	81.723	0.000	0.000	0.000	0.000	0.000
717	B	724	ASP	-1	-0.825	-0.902	77.903	-0.006	-0.006	0.000	0.000	0.000
718	B	725	ALA	0	0.057	0.028	81.276	0.000	0.000	0.000	0.000	0.000
719	B	726	ARG	1	0.846	0.918	84.118	0.004	0.004	0.000	0.000	0.000
720	B	727	LEU	0	-0.004	-0.020	82.369	0.000	0.000	0.000	0.000	0.000
721	B	728	ASP	-1	-0.841	-0.901	81.453	-0.008	-0.008	0.000	0.000	0.000
722	B	729	TYR	0	-0.061	-0.026	84.362	0.000	0.000	0.000	0.000	0.000
723	B	730	GLU	-1	-0.882	-0.943	88.041	-0.005	-0.005	0.000	0.000	0.000
724	B	731	SER	0	-0.093	-0.057	84.657	0.000	0.000	0.000	0.000	0.000
725	B	732	GLY	0	-0.007	0.001	86.524	0.000	0.000	0.000	0.000	0.000
726	B	733	ARG	1	0.829	0.916	80.744	0.008	0.008	0.000	0.000	0.000
727	B	734	MET	0	-0.020	0.011	84.055	0.000	0.000	0.000	0.000	0.000
728	B	735	SER	0	0.012	0.016	86.398	0.000	0.000	0.000	0.000	0.000
729	B	736	LYS	1	0.974	0.965	89.632	0.006	0.006	0.000	0.000	0.000
730	B	737	ASP	-1	-0.861	-0.917	90.658	-0.007	-0.007	0.000	0.000	0.000
731	B	738	ASP	-1	-0.932	-0.962	85.975	-0.008	-0.008	0.000	0.000	0.000
732	B	739	PHE	0	-0.008	-0.022	87.591	0.000	0.000	0.000	0.000	0.000
733	B	740	GLU	-1	-0.908	-0.962	88.872	-0.005	-0.005	0.000	0.000	0.000
734	B	741	LYS	1	0.951	0.972	87.569	0.007	0.007	0.000	0.000	0.000
735	B	742	ALA	0	-0.019	-0.002	85.143	0.000	0.000	0.000	0.000	0.000
736	B	743	MET	0	-0.030	-0.027	86.389	0.000	0.000	0.000	0.000	0.000
737	B	744	ALA	0	-0.024	0.002	88.843	0.000	0.000	0.000	0.000	0.000
738	B	745	HIS	0	-0.003	-0.008	84.656	0.000	0.000	0.000	0.000	0.000
739	B	746	LEU	0	-0.051	-0.034	82.464	0.000	0.000	0.000	0.000	0.000
740	B	747	GLY	0	-0.027	0.002	85.986	0.000	0.000	0.000	0.000	0.000
741	B	748	GLU	-1	-0.990	-0.986	87.210	-0.003	-0.003	0.000	0.000	0.000
742	B	749	ILE	0	-0.100	-0.035	81.922	0.001	0.001	0.000	0.000	0.000

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