FMO DATABASE

FMODB ID: 2NKZR

Calculation Name: 4UW2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UW2

Chain ID: A

ChEMBL ID:

UniProt ID: B6YWB8

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	710
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17889920.233622
FMO2-HF: Nuclear repulsion	17610309.856877
FMO2-HF: Total energy	-279610.376745
FMO2-MP2: Total energy	-280438.818365

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

Summations of interaction energy for fragment #1(A:-1:ALA)

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.
-4.134	-2.463	-0.026	-0.805	-0.839	0

Interaction energy analysis for fragmet #1(A:-1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.022

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	A	1	MET	0	-0.004	-0.004	3.833	1.312	2.906	-0.025	-0.802	-0.767
4	A	2	GLU	-1	-0.856	-0.901	6.245	-1.828	-1.828	0.000	0.000	0.000
5	A	3	ILE	0	0.055	0.011	8.344	0.068	0.068	0.000	0.000	0.000
6	A	4	ASP	-1	-0.994	-1.006	11.097	-0.666	-0.666	0.000	0.000	0.000
7	A	5	GLU	-1	-0.860	-0.935	7.830	-1.666	-1.666	0.000	0.000	0.000
8	A	6	LEU	0	-0.005	0.000	11.154	0.016	0.016	0.000	0.000	0.000
9	A	7	THR	0	0.019	-0.003	12.467	0.084	0.084	0.000	0.000	0.000
10	A	8	ALA	0	-0.026	0.002	14.074	0.034	0.034	0.000	0.000	0.000
11	A	9	LEU	0	0.025	-0.007	10.276	0.072	0.072	0.000	0.000	0.000
12	A	10	GLY	0	0.052	0.031	14.577	0.043	0.043	0.000	0.000	0.000
13	A	11	GLY	0	0.026	-0.007	16.552	0.041	0.041	0.000	0.000	0.000
14	A	12	LEU	0	-0.098	-0.038	15.663	0.021	0.021	0.000	0.000	0.000
15	A	13	LEU	0	-0.015	-0.019	14.538	0.019	0.019	0.000	0.000	0.000
16	A	14	HIS	0	-0.003	0.000	18.730	0.032	0.032	0.000	0.000	0.000
17	A	15	ASP	-1	-0.805	-0.915	21.404	-0.084	-0.084	0.000	0.000	0.000
18	A	16	ILE	0	-0.017	-0.013	19.368	0.006	0.006	0.000	0.000	0.000
19	A	17	GLY	0	0.070	0.010	22.327	0.009	0.009	0.000	0.000	0.000
20	A	18	LYS	1	0.827	0.933	24.693	0.099	0.099	0.000	0.000	0.000
21	A	19	PRO	0	-0.041	-0.015	24.829	0.009	0.009	0.000	0.000	0.000
22	A	20	VAL	0	0.032	0.005	23.584	0.006	0.006	0.000	0.000	0.000
23	A	21	GLN	0	-0.009	0.013	26.913	0.004	0.004	0.000	0.000	0.000
24	A	22	ARG	1	0.785	0.914	29.694	0.077	0.077	0.000	0.000	0.000
25	A	23	ALA	0	-0.003	-0.015	29.169	0.002	0.002	0.000	0.000	0.000
26	A	24	GLY	0	-0.079	-0.081	31.111	0.003	0.003	0.000	0.000	0.000
27	A	25	LEU	0	-0.021	0.009	24.588	0.004	0.004	0.000	0.000	0.000
28	A	26	TYR	0	0.011	0.019	23.184	0.004	0.004	0.000	0.000	0.000
29	A	27	SER	0	-0.031	-0.023	29.091	0.000	0.000	0.000	0.000	0.000
30	A	28	GLY	0	0.023	0.014	30.071	0.001	0.001	0.000	0.000	0.000
31	A	29	ASP	-1	-0.812	-0.912	29.849	-0.034	-0.034	0.000	0.000	0.000
32	A	30	HIS	0	-0.001	-0.024	25.742	0.009	0.009	0.000	0.000	0.000
33	A	31	SER	0	0.031	0.021	25.595	-0.007	-0.007	0.000	0.000	0.000
34	A	32	THR	0	-0.004	0.005	24.543	0.002	0.002	0.000	0.000	0.000
35	A	33	GLN	0	-0.071	-0.058	24.574	0.001	0.001	0.000	0.000	0.000
36	A	34	GLY	0	0.098	0.031	22.477	-0.001	-0.001	0.000	0.000	0.000
37	A	35	ALA	0	0.030	0.023	19.833	-0.009	-0.009	0.000	0.000	0.000
38	A	36	ARG	1	0.889	0.939	19.720	0.005	0.005	0.000	0.000	0.000
39	A	37	PHE	0	0.001	0.011	18.712	0.009	0.009	0.000	0.000	0.000
40	A	38	LEU	0	-0.018	-0.010	15.535	-0.003	-0.003	0.000	0.000	0.000
41	A	39	ARG	1	0.953	0.962	15.400	-0.018	-0.018	0.000	0.000	0.000
42	A	40	ASP	-1	-0.873	-0.922	16.841	0.038	0.038	0.000	0.000	0.000
43	A	41	LEU	0	-0.043	-0.033	14.442	0.009	0.009	0.000	0.000	0.000
44	A	42	ALA	0	-0.080	-0.019	12.012	-0.009	-0.009	0.000	0.000	0.000
45	A	43	GLU	-1	-0.926	-0.953	12.386	0.137	0.137	0.000	0.000	0.000
46	A	44	ASN	0	-0.112	-0.054	14.648	-0.003	-0.003	0.000	0.000	0.000
47	A	45	THR	0	-0.033	-0.020	13.062	-0.016	-0.016	0.000	0.000	0.000
48	A	46	GLY	0	0.032	0.010	9.407	-0.049	-0.049	0.000	0.000	0.000
49	A	47	ARG	1	0.920	0.966	4.611	-0.955	-0.878	-0.001	-0.003	-0.072
50	A	48	ALA	0	0.084	0.046	8.470	-0.102	-0.102	0.000	0.000	0.000
51	A	49	GLU	-1	-0.935	-0.985	5.586	-0.350	-0.350	0.000	0.000	0.000
52	A	50	TYR	0	0.018	-0.012	8.910	-0.054	-0.054	0.000	0.000	0.000
53	A	51	GLU	-1	-0.874	-0.944	12.143	0.213	0.213	0.000	0.000	0.000
54	A	52	LEU	0	0.018	0.028	11.544	0.002	0.002	0.000	0.000	0.000
55	A	53	LEU	0	0.002	-0.005	10.484	-0.015	-0.015	0.000	0.000	0.000
56	A	54	SER	0	-0.058	-0.030	14.170	0.000	0.000	0.000	0.000	0.000
57	A	55	LEU	0	0.032	0.016	16.518	0.008	0.008	0.000	0.000	0.000
58	A	56	PHE	0	-0.034	-0.016	15.005	0.002	0.002	0.000	0.000	0.000
59	A	57	SER	0	-0.052	-0.036	19.871	0.001	0.001	0.000	0.000	0.000
60	A	58	GLU	-1	-0.916	-0.918	21.141	0.010	0.010	0.000	0.000	0.000
61	A	59	PHE	0	-0.033	0.003	22.582	0.011	0.011	0.000	0.000	0.000
62	A	67	ASN	0	0.035	-0.016	28.903	0.003	0.003	0.000	0.000	0.000
63	A	68	ASP	-1	-0.820	-0.926	29.195	-0.013	-0.013	0.000	0.000	0.000
64	A	69	GLU	-1	-0.996	-1.002	29.020	0.034	0.034	0.000	0.000	0.000
65	A	70	LEU	0	0.022	0.014	28.021	0.006	0.006	0.000	0.000	0.000
66	A	71	MET	0	0.001	0.019	24.349	0.005	0.005	0.000	0.000	0.000
67	A	72	ILE	0	-0.032	-0.014	23.785	0.010	0.010	0.000	0.000	0.000
68	A	73	ARG	1	0.878	0.941	24.464	-0.046	-0.046	0.000	0.000	0.000
69	A	74	ARG	1	0.927	0.952	20.615	-0.037	-0.037	0.000	0.000	0.000
70	A	75	ILE	0	-0.002	0.002	17.868	0.008	0.008	0.000	0.000	0.000
71	A	76	LYS	1	0.894	0.954	18.192	-0.156	-0.156	0.000	0.000	0.000
72	A	77	GLU	-1	-0.990	-0.988	18.734	0.136	0.136	0.000	0.000	0.000
73	A	78	LEU	0	-0.018	-0.003	14.709	0.026	0.026	0.000	0.000	0.000
74	A	79	SER	0	0.017	0.031	11.696	0.013	0.013	0.000	0.000	0.000
75	A	80	PRO	0	-0.046	0.046	12.751	-0.029	-0.029	0.000	0.000	0.000
76	A	81	GLU	-1	-0.945	-0.995	12.587	0.361	0.361	0.000	0.000	0.000
77	A	82	ARG	1	0.845	0.874	5.955	-2.077	-2.077	0.000	0.000	0.000
78	A	83	PHE	0	-0.035	-0.014	6.342	-0.132	-0.132	0.000	0.000	0.000
79	A	84	GLY	0	0.031	0.024	6.724	0.690	0.690	0.000	0.000	0.000
80	A	85	LEU	0	0.030	0.025	9.830	-0.103	-0.103	0.000	0.000	0.000
81	A	86	THR	0	0.137	0.023	12.618	-0.001	-0.001	0.000	0.000	0.000
82	A	87	MET	0	-0.060	-0.027	15.502	-0.024	-0.024	0.000	0.000	0.000
83	A	88	GLU	-1	-0.902	-0.967	17.233	-0.001	-0.001	0.000	0.000	0.000
84	A	89	ASP	-1	-0.912	-0.955	14.177	-0.064	-0.064	0.000	0.000	0.000
85	A	90	VAL	0	-0.012	-0.004	15.343	-0.043	-0.043	0.000	0.000	0.000
86	A	91	LEU	0	0.038	0.007	17.486	-0.018	-0.018	0.000	0.000	0.000
87	A	92	ASN	0	-0.025	-0.042	19.719	-0.010	-0.010	0.000	0.000	0.000
88	A	93	ALA	0	0.035	0.023	17.106	-0.009	-0.009	0.000	0.000	0.000
89	A	94	LEU	0	-0.009	-0.005	19.117	-0.015	-0.015	0.000	0.000	0.000
90	A	95	TRP	0	-0.049	-0.030	21.335	-0.007	-0.007	0.000	0.000	0.000
91	A	96	ILE	0	0.003	0.009	20.503	-0.003	-0.003	0.000	0.000	0.000
92	A	97	VAL	0	-0.010	-0.003	19.722	-0.005	-0.005	0.000	0.000	0.000
93	A	98	TYR	0	-0.022	-0.012	22.838	0.003	0.003	0.000	0.000	0.000
94	A	99	GLU	-1	-0.903	-0.946	26.259	-0.087	-0.087	0.000	0.000	0.000
95	A	100	ALA	0	-0.017	-0.015	24.452	0.002	0.002	0.000	0.000	0.000
96	A	101	ASP	-1	-0.838	-0.916	26.406	-0.097	-0.097	0.000	0.000	0.000
97	A	102	ASN	0	-0.020	-0.008	28.097	0.005	0.005	0.000	0.000	0.000
98	A	103	LEU	0	-0.104	-0.046	28.330	0.004	0.004	0.000	0.000	0.000
99	A	104	ALA	0	-0.003	0.011	27.636	0.000	0.000	0.000	0.000	0.000
100	A	105	SER	0	-0.021	-0.044	29.692	0.004	0.004	0.000	0.000	0.000
101	A	106	GLY	0	0.090	0.070	32.905	0.001	0.001	0.000	0.000	0.000
102	A	107	GLU	-1	-0.958	-0.980	35.435	-0.054	-0.054	0.000	0.000	0.000
103	A	108	ARG	1	0.848	0.912	37.485	0.049	0.049	0.000	0.000	0.000
104	A	109	GLU	-1	-0.761	-0.828	36.292	-0.063	-0.063	0.000	0.000	0.000
105	A	110	GLU	-1	-0.940	-0.966	38.888	-0.042	-0.042	0.000	0.000	0.000
106	A	111	GLY	0	0.001	-0.023	40.989	0.000	0.000	0.000	0.000	0.000
107	A	112	GLN	0	-0.019	-0.001	40.737	0.001	0.001	0.000	0.000	0.000
108	A	113	PRO	0	0.000	0.018	37.278	0.001	0.001	0.000	0.000	0.000
109	A	114	GLN	0	0.032	0.013	39.163	0.000	0.000	0.000	0.000	0.000
110	A	115	ALA	0	0.010	0.016	35.435	-0.002	-0.002	0.000	0.000	0.000
111	A	116	SER	0	0.002	0.005	35.561	-0.002	-0.002	0.000	0.000	0.000
112	A	117	ARG	1	0.933	0.977	37.894	0.043	0.043	0.000	0.000	0.000
113	A	118	PRO	0	0.028	0.022	36.564	-0.004	-0.004	0.000	0.000	0.000
114	A	119	LEU	0	-0.029	0.001	32.738	0.001	0.001	0.000	0.000	0.000
115	A	120	TYR	0	0.063	0.020	36.192	0.003	0.003	0.000	0.000	0.000
116	A	121	SER	0	-0.021	-0.016	37.756	-0.004	-0.004	0.000	0.000	0.000
117	A	122	VAL	0	0.032	0.005	36.673	0.003	0.003	0.000	0.000	0.000
118	A	123	PHE	0	-0.027	0.001	38.305	0.002	0.002	0.000	0.000	0.000
119	A	124	ASN	0	-0.062	-0.054	42.023	0.004	0.004	0.000	0.000	0.000
120	A	125	PRO	0	0.092	0.046	42.392	0.000	0.000	0.000	0.000	0.000
121	A	126	GLY	0	-0.005	0.010	43.473	0.001	0.001	0.000	0.000	0.000
122	A	127	LYS	1	0.872	0.948	44.243	0.046	0.046	0.000	0.000	0.000
123	A	128	ALA	0	0.032	0.019	40.190	-0.003	-0.003	0.000	0.000	0.000
124	A	129	TYR	0	-0.002	-0.006	36.760	0.001	0.001	0.000	0.000	0.000
125	A	130	PRO	0	-0.013	0.004	37.985	0.000	0.000	0.000	0.000	0.000
126	A	131	TRP	0	-0.007	-0.022	31.110	-0.005	-0.005	0.000	0.000	0.000
127	A	132	ALA	0	0.021	0.023	35.507	0.004	0.004	0.000	0.000	0.000
128	A	133	GLU	-1	-0.958	-0.963	30.888	-0.074	-0.074	0.000	0.000	0.000
129	A	134	LEU	0	-0.062	-0.034	27.475	0.001	0.001	0.000	0.000	0.000
130	A	135	ASP	-1	-0.813	-0.910	30.133	-0.088	-0.088	0.000	0.000	0.000
131	A	136	PHE	0	-0.056	-0.024	28.738	0.004	0.004	0.000	0.000	0.000
132	A	137	GLU	-1	-0.958	-0.999	33.928	-0.067	-0.067	0.000	0.000	0.000
133	A	138	LYS	1	0.869	0.918	35.999	0.063	0.063	0.000	0.000	0.000
134	A	139	GLU	-1	-0.837	-0.907	34.979	-0.061	-0.061	0.000	0.000	0.000
135	A	140	LEU	0	-0.063	-0.017	36.732	-0.004	-0.004	0.000	0.000	0.000
136	A	141	PRO	0	0.012	0.007	35.890	0.004	0.004	0.000	0.000	0.000
137	A	142	VAL	0	0.000	-0.016	38.585	0.001	0.001	0.000	0.000	0.000
138	A	143	PRO	0	-0.044	-0.013	40.648	0.002	0.002	0.000	0.000	0.000
139	A	144	GLY	0	0.000	-0.003	42.402	0.002	0.002	0.000	0.000	0.000
140	A	145	ASP	-1	-0.940	-0.970	44.738	-0.038	-0.038	0.000	0.000	0.000
141	A	146	VAL	0	-0.020	-0.011	42.705	-0.002	-0.002	0.000	0.000	0.000
142	A	147	PHE	0	-0.002	0.000	42.567	0.003	0.003	0.000	0.000	0.000
143	A	148	SER	0	-0.035	-0.024	40.690	-0.003	-0.003	0.000	0.000	0.000
144	A	149	ILE	0	0.001	0.011	34.706	0.001	0.001	0.000	0.000	0.000
145	A	150	ARG	1	0.933	0.963	37.627	0.035	0.035	0.000	0.000	0.000
146	A	151	SER	0	0.104	0.041	33.978	-0.002	-0.002	0.000	0.000	0.000
147	A	152	GLN	0	-0.073	-0.058	32.942	-0.002	-0.002	0.000	0.000	0.000
148	A	153	ASP	-1	-0.855	-0.917	33.168	-0.043	-0.043	0.000	0.000	0.000
149	A	154	TYR	0	0.056	0.019	29.286	-0.007	-0.007	0.000	0.000	0.000
150	A	155	ARG	1	0.903	0.990	28.645	0.024	0.024	0.000	0.000	0.000
151	A	156	GLU	-1	-0.886	-0.942	27.996	-0.045	-0.045	0.000	0.000	0.000
152	A	157	LEU	0	-0.010	0.005	26.627	-0.004	-0.004	0.000	0.000	0.000
153	A	158	VAL	0	-0.003	-0.023	23.322	-0.009	-0.009	0.000	0.000	0.000
154	A	159	LYS	1	0.928	0.975	23.369	0.029	0.029	0.000	0.000	0.000
155	A	160	ARG	1	0.970	0.988	23.634	0.068	0.068	0.000	0.000	0.000
156	A	161	LEU	0	-0.018	-0.011	20.416	-0.010	-0.010	0.000	0.000	0.000
157	A	162	TRP	0	-0.047	-0.008	19.457	-0.020	-0.020	0.000	0.000	0.000
158	A	163	GLU	-1	-0.933	-0.960	18.185	-0.076	-0.076	0.000	0.000	0.000
159	A	164	GLU	-1	-0.957	-0.996	17.935	-0.146	-0.146	0.000	0.000	0.000
160	A	165	LEU	0	-0.038	-0.023	15.359	-0.033	-0.033	0.000	0.000	0.000
161	A	166	SER	0	0.019	0.027	13.426	-0.029	-0.029	0.000	0.000	0.000
162	A	167	LYS	1	0.895	0.973	12.741	0.171	0.171	0.000	0.000	0.000
163	A	168	ALA	0	-0.112	-0.060	12.983	-0.019	-0.019	0.000	0.000	0.000
164	A	169	LYS	1	0.924	0.946	8.099	0.373	0.373	0.000	0.000	0.000
165	A	170	LEU	0	0.065	0.040	6.573	0.078	0.078	0.000	0.000	0.000
166	A	171	ARG	1	0.921	0.959	7.210	0.781	0.781	0.000	0.000	0.000
167	A	172	SER	0	0.081	0.027	9.810	0.188	0.188	0.000	0.000	0.000
168	A	173	ASP	-1	-0.853	-0.913	11.601	-0.599	-0.599	0.000	0.000	0.000
169	A	174	ARG	1	0.875	0.947	11.383	0.502	0.502	0.000	0.000	0.000
170	A	175	LEU	0	0.064	0.022	12.219	0.072	0.072	0.000	0.000	0.000
171	A	176	LEU	0	-0.016	-0.004	15.158	0.055	0.055	0.000	0.000	0.000
172	A	177	PRO	0	-0.017	0.000	16.826	0.035	0.035	0.000	0.000	0.000
173	A	178	VAL	0	0.027	0.014	16.787	0.031	0.031	0.000	0.000	0.000
174	A	179	LEU	0	0.012	-0.006	17.814	0.030	0.030	0.000	0.000	0.000
175	A	180	GLU	-1	-0.833	-0.921	20.843	-0.169	-0.169	0.000	0.000	0.000
176	A	181	LYS	1	0.907	0.975	22.680	0.158	0.158	0.000	0.000	0.000
177	A	182	TYR	0	0.002	0.003	21.754	0.019	0.019	0.000	0.000	0.000
178	A	183	LEU	0	-0.029	-0.006	22.621	0.014	0.014	0.000	0.000	0.000
179	A	184	THR	0	0.002	-0.019	26.093	-0.004	-0.004	0.000	0.000	0.000
180	A	185	PHE	0	-0.005	-0.006	28.545	0.002	0.002	0.000	0.000	0.000
181	A	186	VAL	0	0.034	0.012	29.332	0.007	0.007	0.000	0.000	0.000
182	A	187	SER	0	-0.021	-0.005	30.726	-0.005	-0.005	0.000	0.000	0.000
183	A	188	SER	0	0.058	0.029	29.830	0.001	0.001	0.000	0.000	0.000
184	A	189	VAL	0	-0.002	-0.004	30.804	0.001	0.001	0.000	0.000	0.000
185	A	190	THR	0	-0.040	-0.033	33.679	0.001	0.001	0.000	0.000	0.000
186	A	191	SER	0	-0.021	-0.060	36.149	0.004	0.004	0.000	0.000	0.000
187	A	192	GLU	-1	-0.977	-1.001	39.302	-0.040	-0.040	0.000	0.000	0.000
188	A	193	GLY	0	0.023	0.030	41.254	0.001	0.001	0.000	0.000	0.000
189	A	194	ASN	0	-0.034	-0.023	34.652	-0.006	-0.006	0.000	0.000	0.000
190	A	195	ILE	0	-0.012	-0.014	36.573	-0.001	-0.001	0.000	0.000	0.000
191	A	196	ILE	0	-0.028	-0.003	30.936	-0.004	-0.004	0.000	0.000	0.000
192	A	197	SER	0	-0.001	-0.015	29.509	-0.001	-0.001	0.000	0.000	0.000
193	A	198	LEU	0	0.005	0.004	25.768	-0.003	-0.003	0.000	0.000	0.000
194	A	199	TYR	0	0.025	0.014	21.386	-0.014	-0.014	0.000	0.000	0.000
195	A	200	ASP	-1	-0.748	-0.882	24.536	-0.152	-0.152	0.000	0.000	0.000
196	A	201	HIS	0	0.009	0.016	26.099	-0.005	-0.005	0.000	0.000	0.000
197	A	202	MET	0	-0.024	-0.001	21.871	-0.007	-0.007	0.000	0.000	0.000
198	A	203	ARG	1	0.868	0.965	21.775	0.180	0.180	0.000	0.000	0.000
199	A	204	MET	0	-0.008	0.002	21.752	-0.018	-0.018	0.000	0.000	0.000
200	A	205	THR	0	0.036	0.028	22.306	0.003	0.003	0.000	0.000	0.000
201	A	206	SER	0	-0.001	0.009	17.265	-0.011	-0.011	0.000	0.000	0.000
202	A	207	ALA	0	-0.027	-0.007	19.428	-0.014	-0.014	0.000	0.000	0.000
203	A	208	ILE	0	-0.019	-0.028	21.415	-0.003	-0.003	0.000	0.000	0.000
204	A	209	ALA	0	0.033	0.023	20.184	0.009	0.009	0.000	0.000	0.000
205	A	210	LEU	0	0.002	0.009	15.778	0.004	0.004	0.000	0.000	0.000
206	A	211	ALA	0	-0.019	-0.009	19.100	0.003	0.003	0.000	0.000	0.000
207	A	212	MET	0	0.034	0.003	22.189	0.008	0.008	0.000	0.000	0.000
208	A	213	LEU	0	0.017	0.020	16.595	0.014	0.014	0.000	0.000	0.000
209	A	214	ARG	1	0.819	0.898	14.729	0.387	0.387	0.000	0.000	0.000
210	A	215	ALA	0	-0.070	-0.044	20.837	0.014	0.014	0.000	0.000	0.000
211	A	216	GLY	0	-0.011	0.006	22.805	0.016	0.016	0.000	0.000	0.000
212	A	217	CYS	0	-0.124	-0.049	23.624	0.018	0.018	0.000	0.000	0.000
213	A	218	THR	0	0.014	-0.003	21.377	-0.013	-0.013	0.000	0.000	0.000
214	A	219	ALA	0	0.010	0.015	23.362	0.007	0.007	0.000	0.000	0.000
215	A	220	GLU	-1	-0.986	-0.981	25.383	-0.039	-0.039	0.000	0.000	0.000
216	A	228	ARG	1	1.012	0.992	31.732	0.049	0.049	0.000	0.000	0.000
217	A	229	LYS	1	0.947	0.996	32.584	0.055	0.055	0.000	0.000	0.000
218	A	230	GLU	-1	-0.847	-0.929	31.924	-0.066	-0.066	0.000	0.000	0.000
219	A	231	LYS	1	0.885	0.939	33.438	0.074	0.074	0.000	0.000	0.000
220	A	232	ARG	1	0.939	0.966	27.633	0.081	0.081	0.000	0.000	0.000
221	A	233	PHE	0	0.028	0.006	25.825	-0.007	-0.007	0.000	0.000	0.000
222	A	234	LEU	0	-0.042	-0.021	28.112	0.012	0.012	0.000	0.000	0.000
223	A	235	LEU	0	0.000	0.009	29.061	-0.007	-0.007	0.000	0.000	0.000
224	A	236	ILE	0	0.022	0.006	27.635	0.010	0.010	0.000	0.000	0.000
225	A	237	GLU	-1	-0.840	-0.929	30.443	-0.106	-0.106	0.000	0.000	0.000
226	A	238	GLY	0	-0.013	-0.014	32.230	0.005	0.005	0.000	0.000	0.000
227	A	239	ASP	-1	-0.856	-0.916	33.095	-0.100	-0.100	0.000	0.000	0.000
228	A	240	PHE	0	0.026	0.016	32.937	0.002	0.002	0.000	0.000	0.000
229	A	241	SER	0	0.002	-0.019	38.016	0.003	0.003	0.000	0.000	0.000
230	A	242	GLY	0	0.020	0.025	41.819	0.001	0.001	0.000	0.000	0.000
231	A	243	ILE	0	0.024	0.005	38.168	0.000	0.000	0.000	0.000	0.000
232	A	244	GLN	0	0.032	0.004	41.591	0.000	0.000	0.000	0.000	0.000
233	A	245	ASP	-1	-0.979	-1.000	44.556	-0.056	-0.056	0.000	0.000	0.000
234	A	246	PHE	0	0.038	0.035	38.701	0.001	0.001	0.000	0.000	0.000
235	A	247	ILE	0	-0.036	-0.003	40.026	0.001	0.001	0.000	0.000	0.000
236	A	248	TYR	0	-0.039	-0.049	43.437	0.002	0.002	0.000	0.000	0.000
237	A	249	ARG	1	0.911	0.940	46.964	0.053	0.053	0.000	0.000	0.000
238	A	250	VAL	0	0.070	0.055	45.076	0.001	0.001	0.000	0.000	0.000
239	A	251	SER	0	-0.037	-0.024	48.283	0.002	0.002	0.000	0.000	0.000
240	A	252	GLY	0	0.065	0.025	49.506	0.002	0.002	0.000	0.000	0.000
241	A	253	LYS	1	0.818	0.968	48.588	0.041	0.041	0.000	0.000	0.000
242	A	254	GLY	0	0.081	0.030	47.142	0.000	0.000	0.000	0.000	0.000
243	A	255	THR	0	0.005	-0.058	48.078	0.001	0.001	0.000	0.000	0.000
244	A	256	LEU	0	0.024	0.029	45.201	-0.002	-0.002	0.000	0.000	0.000
245	A	257	LYS	1	0.949	0.963	42.565	0.057	0.057	0.000	0.000	0.000
246	A	258	TYR	0	0.023	0.026	41.732	-0.003	-0.003	0.000	0.000	0.000
247	A	259	LEU	0	-0.029	-0.003	41.738	-0.003	-0.003	0.000	0.000	0.000
248	A	260	ARG	1	0.911	0.949	37.752	0.074	0.074	0.000	0.000	0.000
249	A	261	ALA	0	-0.032	-0.002	37.753	-0.005	-0.005	0.000	0.000	0.000
250	A	262	ARG	1	0.960	0.986	37.028	0.062	0.062	0.000	0.000	0.000
251	A	263	SER	0	-0.025	-0.012	37.735	-0.004	-0.004	0.000	0.000	0.000
252	A	264	ALA	0	-0.015	-0.012	33.721	-0.004	-0.004	0.000	0.000	0.000
253	A	265	TYR	0	-0.030	-0.025	32.316	-0.002	-0.002	0.000	0.000	0.000
254	A	266	LEU	0	0.033	0.014	32.632	-0.007	-0.007	0.000	0.000	0.000
255	A	267	GLU	-1	-0.884	-0.950	30.256	-0.128	-0.128	0.000	0.000	0.000
256	A	268	LEU	0	-0.025	-0.005	27.427	-0.012	-0.012	0.000	0.000	0.000
257	A	269	ILE	0	-0.005	-0.006	28.181	-0.011	-0.011	0.000	0.000	0.000
258	A	270	GLY	0	0.027	0.013	29.610	-0.004	-0.004	0.000	0.000	0.000
259	A	271	TRP	0	0.047	0.002	23.067	-0.015	-0.015	0.000	0.000	0.000
260	A	272	ASP	-1	-0.718	-0.850	24.755	-0.192	-0.192	0.000	0.000	0.000
261	A	273	VAL	0	0.008	-0.006	25.145	-0.009	-0.009	0.000	0.000	0.000
262	A	274	VAL	0	-0.012	-0.005	23.355	-0.006	-0.006	0.000	0.000	0.000
263	A	275	LEU	0	-0.056	-0.033	19.843	-0.018	-0.018	0.000	0.000	0.000
264	A	276	GLU	-1	-0.843	-0.909	20.433	-0.258	-0.258	0.000	0.000	0.000
265	A	277	ILE	0	-0.033	-0.021	22.266	-0.004	-0.004	0.000	0.000	0.000
266	A	278	LEU	0	-0.082	-0.048	18.571	-0.006	-0.006	0.000	0.000	0.000
267	A	279	SER	0	0.018	0.023	17.025	-0.051	-0.051	0.000	0.000	0.000
268	A	280	ARG	1	0.867	0.940	17.587	0.170	0.170	0.000	0.000	0.000
269	A	281	LEU	0	0.007	0.023	19.753	0.006	0.006	0.000	0.000	0.000
270	A	282	GLY	0	0.038	0.032	16.317	-0.001	-0.001	0.000	0.000	0.000
271	A	283	LEU	0	-0.057	-0.022	16.542	-0.010	-0.010	0.000	0.000	0.000
272	A	284	THR	0	0.074	0.029	14.507	-0.034	-0.034	0.000	0.000	0.000
273	A	285	ARG	1	0.956	0.966	17.166	0.312	0.312	0.000	0.000	0.000
274	A	286	ALA	0	-0.001	-0.004	18.807	0.031	0.031	0.000	0.000	0.000
275	A	287	ASN	0	-0.001	-0.029	20.062	0.000	0.000	0.000	0.000	0.000
276	A	288	VAL	0	-0.028	0.001	22.163	0.023	0.023	0.000	0.000	0.000
277	A	289	VAL	0	-0.008	0.005	24.303	-0.001	-0.001	0.000	0.000	0.000
278	A	290	PHE	0	-0.016	-0.023	27.244	0.002	0.002	0.000	0.000	0.000
279	A	291	ASN	0	0.001	-0.017	26.191	0.009	0.009	0.000	0.000	0.000
280	A	292	ALA	0	0.024	0.012	28.857	-0.004	-0.004	0.000	0.000	0.000
281	A	293	GLY	0	-0.013	0.002	31.604	0.006	0.006	0.000	0.000	0.000
282	A	294	GLY	0	0.016	-0.001	32.699	0.006	0.006	0.000	0.000	0.000
283	A	295	HIS	0	-0.035	-0.013	33.748	0.002	0.002	0.000	0.000	0.000
284	A	296	PHE	0	0.019	0.002	28.658	-0.007	-0.007	0.000	0.000	0.000
285	A	297	MET	0	-0.059	-0.023	29.588	0.010	0.010	0.000	0.000	0.000
286	A	298	ILE	0	-0.022	-0.011	24.087	-0.010	-0.010	0.000	0.000	0.000
287	A	299	ILE	0	0.016	0.016	25.579	0.014	0.014	0.000	0.000	0.000
288	A	300	ALA	0	0.034	0.031	24.353	-0.021	-0.021	0.000	0.000	0.000
289	A	301	GLN	0	0.101	0.054	22.106	0.012	0.012	0.000	0.000	0.000
290	A	302	ASN	0	-0.073	-0.032	26.031	0.005	0.005	0.000	0.000	0.000
291	A	303	THR	0	0.055	0.021	25.006	0.003	0.003	0.000	0.000	0.000
292	A	304	PRO	0	-0.002	-0.025	27.881	-0.003	-0.003	0.000	0.000	0.000
293	A	305	ASP	-1	-0.908	-0.937	23.063	-0.163	-0.163	0.000	0.000	0.000
294	A	306	ALA	0	0.059	0.029	25.232	-0.004	-0.004	0.000	0.000	0.000
295	A	307	VAL	0	-0.027	-0.024	26.106	-0.001	-0.001	0.000	0.000	0.000
296	A	308	LYS	1	0.974	0.999	27.880	0.098	0.098	0.000	0.000	0.000
297	A	309	GLU	-1	-0.828	-0.934	23.110	-0.186	-0.186	0.000	0.000	0.000
298	A	310	LEU	0	-0.048	-0.018	26.989	-0.003	-0.003	0.000	0.000	0.000
299	A	311	GLU	-1	-1.026	-1.028	28.956	-0.088	-0.088	0.000	0.000	0.000
300	A	312	GLU	-1	-0.940	-0.942	27.723	-0.116	-0.116	0.000	0.000	0.000
301	A	313	ILE	0	-0.017	-0.010	24.771	0.004	0.004	0.000	0.000	0.000
302	A	314	ARG	1	0.906	0.961	29.207	0.104	0.104	0.000	0.000	0.000
303	A	315	ALA	0	-0.003	-0.004	32.562	0.005	0.005	0.000	0.000	0.000
304	A	316	LYS	1	0.990	1.005	31.152	0.114	0.114	0.000	0.000	0.000
305	A	317	ALA	0	-0.022	-0.022	31.276	0.002	0.002	0.000	0.000	0.000
306	A	318	VAL	0	-0.090	-0.048	33.039	0.004	0.004	0.000	0.000	0.000
307	A	319	GLU	-1	-0.908	-0.952	35.888	-0.082	-0.082	0.000	0.000	0.000
308	A	320	TRP	0	-0.066	-0.030	33.781	0.002	0.002	0.000	0.000	0.000
309	A	321	LEU	0	0.038	0.009	35.279	0.002	0.002	0.000	0.000	0.000
310	A	322	TYR	0	0.052	-0.044	37.872	0.004	0.004	0.000	0.000	0.000
311	A	323	ARG	1	0.909	0.940	34.876	0.090	0.090	0.000	0.000	0.000
312	A	324	GLU	-1	-0.950	-0.953	36.450	-0.084	-0.084	0.000	0.000	0.000
313	A	325	PHE	0	-0.036	-0.031	36.231	0.001	0.001	0.000	0.000	0.000
314	A	326	GLU	-1	-1.030	-0.887	41.604	-0.063	-0.063	0.000	0.000	0.000
315	A	327	SER	0	-0.073	-0.050	43.709	0.002	0.002	0.000	0.000	0.000
316	A	328	ASP	-1	-0.830	-0.930	42.962	-0.064	-0.064	0.000	0.000	0.000
317	A	329	LEU	0	-0.068	-0.023	37.776	0.001	0.001	0.000	0.000	0.000
318	A	330	TYR	0	-0.021	-0.016	39.614	-0.002	-0.002	0.000	0.000	0.000
319	A	331	LEU	0	-0.003	-0.016	32.349	-0.001	-0.001	0.000	0.000	0.000
320	A	332	ALA	0	-0.067	-0.028	36.790	0.003	0.003	0.000	0.000	0.000
321	A	333	ILE	0	0.030	0.016	30.606	-0.003	-0.003	0.000	0.000	0.000
322	A	334	GLU	-1	-0.883	-0.951	34.424	-0.084	-0.084	0.000	0.000	0.000
323	A	335	TRP	0	0.062	0.023	31.690	-0.007	-0.007	0.000	0.000	0.000
324	A	336	GLU	-1	-0.938	-0.977	33.582	-0.072	-0.072	0.000	0.000	0.000
325	A	337	PRO	0	-0.055	-0.026	33.105	-0.006	-0.006	0.000	0.000	0.000
326	A	338	VAL	0	-0.008	0.011	32.066	0.007	0.007	0.000	0.000	0.000
327	A	339	SER	0	-0.034	-0.029	33.020	-0.002	-0.002	0.000	0.000	0.000
328	A	340	GLY	0	0.058	0.025	31.767	-0.002	-0.002	0.000	0.000	0.000
329	A	341	ARG	1	0.932	0.963	32.547	0.063	0.063	0.000	0.000	0.000
330	A	342	GLU	-1	-0.954	-0.973	35.495	-0.070	-0.070	0.000	0.000	0.000
331	A	343	PHE	0	0.049	0.006	29.680	-0.004	-0.004	0.000	0.000	0.000
332	A	344	GLY	0	0.058	0.027	34.717	-0.002	-0.002	0.000	0.000	0.000
333	A	345	ARG	1	0.804	0.916	37.453	0.062	0.062	0.000	0.000	0.000
334	A	346	GLU	-1	-0.909	-0.962	40.688	-0.053	-0.053	0.000	0.000	0.000
335	A	347	GLY	0	0.002	0.002	43.298	0.001	0.001	0.000	0.000	0.000
336	A	348	GLY	0	-0.014	-0.007	45.873	0.001	0.001	0.000	0.000	0.000
337	A	349	LYS	1	0.932	0.968	44.880	0.049	0.049	0.000	0.000	0.000
338	A	350	ASN	0	0.032	0.004	40.430	-0.004	-0.004	0.000	0.000	0.000
339	A	351	LEU	0	0.065	0.025	39.267	-0.001	-0.001	0.000	0.000	0.000
340	A	352	PHE	0	0.061	0.049	32.633	-0.003	-0.003	0.000	0.000	0.000
341	A	353	ALA	0	0.047	0.012	37.685	-0.003	-0.003	0.000	0.000	0.000
342	A	354	GLU	-1	-0.933	-0.972	39.857	-0.057	-0.057	0.000	0.000	0.000
343	A	355	ALA	0	0.011	0.005	37.051	0.001	0.001	0.000	0.000	0.000
344	A	356	ARG	1	0.912	0.961	34.336	0.095	0.095	0.000	0.000	0.000
345	A	357	LYS	1	0.919	0.967	38.015	0.060	0.060	0.000	0.000	0.000
346	A	358	ARG	1	0.901	0.948	38.460	0.074	0.074	0.000	0.000	0.000
347	A	359	LEU	0	-0.012	0.009	33.773	0.002	0.002	0.000	0.000	0.000
348	A	360	LYS	1	0.953	0.966	38.369	0.084	0.084	0.000	0.000	0.000
349	A	361	HIS	0	-0.025	-0.003	40.274	0.001	0.001	0.000	0.000	0.000
350	A	362	LYS	1	0.907	0.959	37.586	0.085	0.085	0.000	0.000	0.000
351	A	363	LEU	0	0.019	0.012	36.417	0.002	0.002	0.000	0.000	0.000
352	A	364	THR	0	-0.002	-0.009	40.505	0.001	0.001	0.000	0.000	0.000
353	A	365	VAL	0	0.010	0.010	44.053	0.003	0.003	0.000	0.000	0.000
354	A	366	ARG	1	0.841	0.896	38.473	0.083	0.083	0.000	0.000	0.000
355	A	367	LYS	1	0.908	0.982	39.650	0.081	0.081	0.000	0.000	0.000
356	A	368	LEU	0	-0.071	-0.015	44.152	0.002	0.002	0.000	0.000	0.000
357	A	369	LYS	1	0.964	1.004	44.469	0.059	0.059	0.000	0.000	0.000
358	A	425	ASN	0	-0.030	-0.036	35.444	0.004	0.004	0.000	0.000	0.000
359	A	426	LEU	0	0.020	0.008	36.720	-0.001	-0.001	0.000	0.000	0.000
360	A	427	PRO	0	0.000	0.028	34.649	0.001	0.001	0.000	0.000	0.000
361	A	428	LYS	1	0.913	0.938	28.034	0.098	0.098	0.000	0.000	0.000
362	A	429	LEU	0	-0.004	0.012	29.108	-0.002	-0.002	0.000	0.000	0.000
363	A	430	LEU	0	-0.084	-0.071	26.377	0.003	0.003	0.000	0.000	0.000
364	A	431	GLY	0	0.040	0.020	25.246	-0.008	-0.008	0.000	0.000	0.000
365	A	432	PHE	0	-0.008	-0.009	24.853	0.014	0.014	0.000	0.000	0.000
366	A	433	GLY	0	0.036	0.026	21.472	-0.017	-0.017	0.000	0.000	0.000
367	A	434	ARG	1	0.824	0.899	20.170	0.254	0.254	0.000	0.000	0.000
368	A	435	THR	0	0.005	0.004	20.141	-0.019	-0.019	0.000	0.000	0.000
369	A	436	ALA	0	0.086	0.040	22.022	-0.004	-0.004	0.000	0.000	0.000
370	A	437	LYS	1	0.834	0.913	23.337	0.138	0.138	0.000	0.000	0.000
371	A	438	ASN	0	-0.035	-0.012	25.575	0.001	0.001	0.000	0.000	0.000
372	A	439	ASP	-1	-0.912	-0.944	23.563	-0.148	-0.148	0.000	0.000	0.000
373	A	440	ALA	0	0.031	0.011	27.021	0.003	0.003	0.000	0.000	0.000
374	A	441	GLY	0	-0.061	-0.035	28.014	-0.006	-0.006	0.000	0.000	0.000
375	A	442	VAL	0	0.001	0.004	27.068	-0.002	-0.002	0.000	0.000	0.000
376	A	443	LEU	0	-0.080	-0.041	29.571	0.009	0.009	0.000	0.000	0.000
377	A	444	VAL	0	-0.053	-0.031	31.056	0.007	0.007	0.000	0.000	0.000
378	A	445	GLU	-1	-0.860	-0.923	30.435	-0.127	-0.127	0.000	0.000	0.000
379	A	446	GLY	0	0.044	0.031	29.408	0.002	0.002	0.000	0.000	0.000
380	A	447	PRO	0	-0.041	-0.014	28.653	0.005	0.005	0.000	0.000	0.000
381	A	448	PHE	0	-0.073	-0.046	25.348	0.006	0.006	0.000	0.000	0.000
382	A	449	SER	0	-0.045	-0.010	23.466	-0.015	-0.015	0.000	0.000	0.000
383	A	450	GLY	0	0.055	0.049	25.296	0.013	0.013	0.000	0.000	0.000
384	A	451	PHE	0	0.016	-0.006	24.047	-0.016	-0.016	0.000	0.000	0.000
385	A	452	VAL	0	0.025	0.027	24.834	0.017	0.017	0.000	0.000	0.000
386	A	453	PRO	0	-0.016	0.000	26.078	-0.007	-0.007	0.000	0.000	0.000
387	A	454	TYR	0	0.100	0.028	23.670	0.011	0.011	0.000	0.000	0.000
388	A	455	LEU	0	-0.063	-0.020	26.808	0.002	0.002	0.000	0.000	0.000
389	A	456	GLN	0	0.076	0.032	25.648	-0.009	-0.009	0.000	0.000	0.000
390	A	457	GLY	0	-0.018	0.008	26.816	0.002	0.002	0.000	0.000	0.000
391	A	458	GLY	0	0.046	0.017	27.545	0.001	0.001	0.000	0.000	0.000
392	A	459	ARG	1	0.875	0.931	22.382	0.110	0.110	0.000	0.000	0.000
393	A	460	PRO	0	-0.004	0.001	18.840	-0.004	-0.004	0.000	0.000	0.000
394	A	461	VAL	0	0.015	0.026	18.596	-0.002	-0.002	0.000	0.000	0.000
395	A	462	GLY	0	0.044	0.011	17.453	0.023	0.023	0.000	0.000	0.000
396	A	463	GLU	-1	-0.886	-0.940	13.933	-0.406	-0.406	0.000	0.000	0.000
397	A	464	GLN	0	0.026	0.007	14.968	0.010	0.010	0.000	0.000	0.000
398	A	465	ILE	0	-0.002	0.005	17.252	0.043	0.043	0.000	0.000	0.000
399	A	466	LEU	0	-0.036	-0.009	19.745	-0.006	-0.006	0.000	0.000	0.000
400	A	467	VAL	0	-0.007	0.007	20.519	0.025	0.025	0.000	0.000	0.000
401	A	468	LYS	1	0.949	0.984	23.381	0.110	0.110	0.000	0.000	0.000
402	A	469	ASN	0	-0.045	-0.028	26.900	0.000	0.000	0.000	0.000	0.000
403	A	470	THR	0	0.020	0.006	23.680	0.007	0.007	0.000	0.000	0.000
404	A	471	LEU	0	0.021	0.008	22.596	-0.009	-0.009	0.000	0.000	0.000
405	A	472	ASN	0	-0.057	-0.051	20.059	-0.025	-0.025	0.000	0.000	0.000
406	A	473	PRO	0	-0.013	0.033	15.893	0.011	0.011	0.000	0.000	0.000
407	A	474	GLY	0	-0.047	-0.023	17.027	0.013	0.013	0.000	0.000	0.000
408	A	475	GLU	-1	-0.864	-0.947	15.963	-0.279	-0.279	0.000	0.000	0.000
409	A	476	ILE	0	0.000	-0.009	12.633	-0.015	-0.015	0.000	0.000	0.000
410	A	477	PRO	0	-0.032	-0.025	8.767	-0.027	-0.027	0.000	0.000	0.000
411	A	478	GLU	-1	-0.950	-0.956	8.238	-0.525	-0.525	0.000	0.000	0.000
412	A	479	SER	0	-0.015	-0.025	7.153	-0.093	-0.093	0.000	0.000	0.000
413	A	480	ALA	0	0.006	0.006	8.937	0.040	0.040	0.000	0.000	0.000
414	A	481	GLN	0	-0.027	-0.007	10.720	0.061	0.061	0.000	0.000	0.000
415	A	482	PHE	0	0.008	-0.007	13.995	0.073	0.073	0.000	0.000	0.000
416	A	483	VAL	0	-0.035	-0.023	16.480	-0.006	-0.006	0.000	0.000	0.000
417	A	484	PRO	0	-0.035	0.006	19.541	0.023	0.023	0.000	0.000	0.000
418	A	485	TYR	0	-0.012	-0.015	22.498	0.000	0.000	0.000	0.000	0.000
419	A	486	PHE	0	0.028	0.009	26.040	0.006	0.006	0.000	0.000	0.000
420	A	487	VAL	0	-0.040	-0.023	29.385	0.001	0.001	0.000	0.000	0.000
421	A	488	ALA	0	0.018	0.027	32.620	0.003	0.003	0.000	0.000	0.000
422	A	489	ASP	-1	-0.869	-0.948	33.746	-0.095	-0.095	0.000	0.000	0.000
423	A	490	TYR	0	0.049	0.033	36.843	0.002	0.002	0.000	0.000	0.000
424	A	491	PHE	0	-0.059	-0.054	37.665	0.002	0.002	0.000	0.000	0.000
425	A	492	LYS	1	0.909	0.981	42.212	0.046	0.046	0.000	0.000	0.000
426	A	493	LYS	1	0.968	0.966	40.284	0.057	0.057	0.000	0.000	0.000
427	A	494	ASP	-1	-0.873	-0.936	44.216	-0.044	-0.044	0.000	0.000	0.000
428	A	495	PRO	0	-0.024	-0.018	45.389	-0.001	-0.001	0.000	0.000	0.000
429	A	496	LYS	1	0.944	0.964	45.424	0.041	0.041	0.000	0.000	0.000
430	A	497	GLY	0	-0.022	0.000	41.881	-0.001	-0.001	0.000	0.000	0.000
431	A	498	GLY	0	0.042	0.026	41.080	-0.003	-0.003	0.000	0.000	0.000
432	A	499	VAL	0	-0.063	-0.035	40.903	-0.001	-0.001	0.000	0.000	0.000
433	A	500	ALA	0	0.064	0.053	43.659	0.001	0.001	0.000	0.000	0.000
434	A	501	THR	0	-0.066	-0.037	46.814	-0.002	-0.002	0.000	0.000	0.000
435	A	502	PHE	0	0.036	-0.016	48.904	0.000	0.000	0.000	0.000	0.000
436	A	503	GLU	-1	-0.885	-0.957	51.697	-0.040	-0.040	0.000	0.000	0.000
437	A	504	GLU	-1	-0.860	-0.938	49.419	-0.045	-0.045	0.000	0.000	0.000
438	A	505	LEU	0	-0.007	0.013	48.054	0.000	0.000	0.000	0.000	0.000
439	A	506	SER	0	-0.002	-0.003	52.075	0.001	0.001	0.000	0.000	0.000
440	A	507	MET	0	-0.060	-0.028	54.985	0.002	0.002	0.000	0.000	0.000
441	A	508	ALA	0	0.008	0.022	53.725	0.001	0.001	0.000	0.000	0.000
442	A	509	SER	0	-0.079	-0.034	55.803	0.000	0.000	0.000	0.000	0.000
443	A	510	THR	0	-0.020	-0.004	57.507	0.002	0.002	0.000	0.000	0.000
444	A	511	GLY	0	0.000	-0.001	60.207	0.000	0.000	0.000	0.000	0.000
445	A	512	THR	0	-0.126	-0.074	62.029	0.001	0.001	0.000	0.000	0.000
446	A	513	ARG	1	0.988	0.983	59.915	0.029	0.029	0.000	0.000	0.000
447	A	514	ARG	1	0.873	0.957	59.217	0.032	0.032	0.000	0.000	0.000
448	A	515	LEU	0	0.088	0.047	51.625	0.000	0.000	0.000	0.000	0.000
449	A	516	GLY	0	-0.007	-0.017	53.749	0.001	0.001	0.000	0.000	0.000
450	A	517	VAL	0	-0.035	-0.014	50.206	-0.002	-0.002	0.000	0.000	0.000
451	A	518	MET	0	0.004	0.005	47.730	0.002	0.002	0.000	0.000	0.000
452	A	519	LYS	1	0.940	0.978	47.448	0.055	0.055	0.000	0.000	0.000
453	A	520	GLY	0	0.014	-0.019	47.022	0.003	0.003	0.000	0.000	0.000
454	A	521	ASP	-1	-0.804	-0.871	44.890	-0.060	-0.060	0.000	0.000	0.000
455	A	522	VAL	0	0.029	0.007	42.263	0.002	0.002	0.000	0.000	0.000
456	A	523	ASP	-1	-0.515	-0.553	45.465	-0.050	-0.050	0.000	0.000	0.000
457	A	524	ARG	1	0.869	0.933	47.301	0.050	0.050	0.000	0.000	0.000
458	A	525	LEU	0	0.100	0.056	39.804	0.000	0.000	0.000	0.000	0.000
459	A	526	GLY	0	-0.011	-0.012	42.055	-0.003	-0.003	0.000	0.000	0.000
460	A	527	GLU	-1	-0.947	-0.977	42.765	-0.058	-0.058	0.000	0.000	0.000
461	A	528	PHE	0	0.019	0.003	39.061	0.001	0.001	0.000	0.000	0.000
462	A	529	PHE	0	-0.009	-0.019	37.148	-0.002	-0.002	0.000	0.000	0.000
463	A	530	SER	0	-0.009	-0.008	39.678	-0.003	-0.003	0.000	0.000	0.000
464	A	531	SER	0	-0.061	-0.018	42.312	0.002	0.002	0.000	0.000	0.000
465	A	532	MET	0	-0.049	0.013	37.028	-0.001	-0.001	0.000	0.000	0.000
466	A	533	ASP	-1	-0.834	-0.920	38.350	-0.070	-0.070	0.000	0.000	0.000
467	A	534	SER	0	0.060	0.045	33.653	-0.001	-0.001	0.000	0.000	0.000
468	A	535	PRO	0	-0.003	-0.006	29.913	0.000	0.000	0.000	0.000	0.000
469	A	536	SER	0	0.055	-0.002	30.151	-0.008	-0.008	0.000	0.000	0.000
470	A	537	LYS	1	0.815	0.887	31.174	0.070	0.070	0.000	0.000	0.000
471	A	538	LEU	0	0.000	-0.003	31.801	0.003	0.003	0.000	0.000	0.000
472	A	539	ALA	0	0.001	0.011	28.343	0.000	0.000	0.000	0.000	0.000
473	A	540	THR	0	0.004	-0.002	30.394	0.000	0.000	0.000	0.000	0.000
474	A	541	ALA	0	-0.042	-0.029	32.241	0.003	0.003	0.000	0.000	0.000
475	A	542	SER	0	-0.074	-0.047	31.703	0.001	0.001	0.000	0.000	0.000
476	A	543	ARG	1	0.883	0.954	27.421	0.141	0.141	0.000	0.000	0.000
477	A	544	PHE	0	0.008	-0.003	31.432	0.003	0.003	0.000	0.000	0.000
478	A	545	MET	0	-0.012	0.019	34.271	0.007	0.007	0.000	0.000	0.000
479	A	546	ASP	-1	-0.926	-0.970	32.012	-0.112	-0.112	0.000	0.000	0.000
480	A	547	TYR	0	-0.003	-0.010	27.534	0.002	0.002	0.000	0.000	0.000
481	A	548	PHE	0	-0.026	0.015	33.777	0.004	0.004	0.000	0.000	0.000
482	A	549	PHE	0	-0.010	-0.022	37.489	0.002	0.002	0.000	0.000	0.000
483	A	550	LYS	1	0.902	0.946	32.926	0.105	0.105	0.000	0.000	0.000
484	A	551	GLY	0	0.044	0.036	33.799	-0.003	-0.003	0.000	0.000	0.000
485	A	552	TYR	0	0.012	-0.010	34.067	0.002	0.002	0.000	0.000	0.000
486	A	553	ILE	0	-0.027	-0.013	37.519	0.006	0.006	0.000	0.000	0.000
487	A	554	GLY	0	0.038	0.018	38.046	0.004	0.004	0.000	0.000	0.000
488	A	555	ALA	0	0.087	0.048	38.389	0.004	0.004	0.000	0.000	0.000
489	A	556	ILE	0	-0.065	-0.034	40.124	0.005	0.005	0.000	0.000	0.000
490	A	557	ILE	0	-0.037	-0.021	41.571	0.004	0.004	0.000	0.000	0.000
491	A	558	GLU	-1	-0.910	-0.952	39.555	-0.061	-0.061	0.000	0.000	0.000
492	A	559	GLY	0	-0.060	-0.021	43.752	0.003	0.003	0.000	0.000	0.000
493	A	560	LYS	1	0.901	0.960	40.312	0.060	0.060	0.000	0.000	0.000
494	A	561	PHE	0	-0.001	-0.005	38.705	0.001	0.001	0.000	0.000	0.000
495	A	562	GLY	0	0.040	0.017	44.592	0.001	0.001	0.000	0.000	0.000
496	A	563	TYR	0	-0.001	0.007	47.456	0.002	0.002	0.000	0.000	0.000
497	A	564	ILE	0	0.008	0.014	44.402	0.001	0.001	0.000	0.000	0.000
498	A	565	ILE	0	-0.044	-0.013	45.781	0.001	0.001	0.000	0.000	0.000
499	A	566	GLY	0	0.021	0.025	49.259	0.001	0.001	0.000	0.000	0.000
500	A	567	ASP	-1	-0.920	-0.959	52.441	-0.033	-0.033	0.000	0.000	0.000
501	A	568	VAL	0	-0.033	-0.021	52.163	0.000	0.000	0.000	0.000	0.000
502	A	569	PRO	0	-0.057	-0.039	55.435	0.001	0.001	0.000	0.000	0.000
503	A	570	SER	0	0.023	0.015	55.923	-0.001	-0.001	0.000	0.000	0.000
504	A	571	LEU	0	-0.027	-0.015	57.566	0.002	0.002	0.000	0.000	0.000
505	A	572	ARG	1	0.838	0.945	54.486	0.038	0.038	0.000	0.000	0.000
506	A	573	ASP	-1	-0.807	-0.881	55.040	-0.032	-0.032	0.000	0.000	0.000
507	A	574	TRP	0	-0.091	-0.060	47.065	0.001	0.001	0.000	0.000	0.000
508	A	575	PRO	0	-0.041	-0.031	50.111	0.001	0.001	0.000	0.000	0.000
509	A	576	GLU	-1	-0.923	-0.941	47.241	-0.040	-0.040	0.000	0.000	0.000
510	A	577	GLU	-1	-0.926	-0.970	44.241	-0.052	-0.052	0.000	0.000	0.000
511	A	578	PRO	0	-0.002	0.008	45.373	0.001	0.001	0.000	0.000	0.000
512	A	579	ASP	-1	-0.818	-0.926	46.838	-0.045	-0.045	0.000	0.000	0.000
513	A	580	ILE	0	-0.030	-0.032	44.979	0.001	0.001	0.000	0.000	0.000
514	A	581	VAL	0	-0.037	-0.034	43.024	-0.002	-0.002	0.000	0.000	0.000
515	A	582	VAL	0	0.012	0.016	40.237	0.002	0.002	0.000	0.000	0.000
516	A	583	VAL	0	-0.084	-0.026	40.836	-0.002	-0.002	0.000	0.000	0.000
517	A	584	TYR	0	-0.012	-0.075	38.819	-0.003	-0.003	0.000	0.000	0.000
518	A	585	ALA	0	0.035	0.018	38.391	0.005	0.005	0.000	0.000	0.000
519	A	586	GLY	0	-0.003	-0.015	37.558	-0.007	-0.007	0.000	0.000	0.000
520	A	587	GLY	0	0.020	0.016	38.424	0.004	0.004	0.000	0.000	0.000
521	A	588	ASP	-1	-0.908	-0.967	39.157	-0.081	-0.081	0.000	0.000	0.000
522	A	589	ASP	-1	-0.798	-0.874	41.280	-0.062	-0.062	0.000	0.000	0.000
523	A	590	PHE	0	-0.053	0.002	41.478	-0.003	-0.003	0.000	0.000	0.000
524	A	591	PHE	0	-0.004	-0.003	43.091	0.005	0.005	0.000	0.000	0.000
525	A	592	ILE	0	0.021	-0.003	43.688	-0.002	-0.002	0.000	0.000	0.000
526	A	593	VAL	0	-0.011	-0.010	45.953	0.003	0.003	0.000	0.000	0.000
527	A	594	GLY	0	0.072	0.020	47.640	-0.002	-0.002	0.000	0.000	0.000
528	A	595	ALA	0	0.064	0.049	50.145	0.001	0.001	0.000	0.000	0.000
529	A	596	TRP	0	-0.014	-0.020	53.283	-0.001	-0.001	0.000	0.000	0.000
530	A	597	ASP	-1	-0.869	-0.946	55.640	-0.037	-0.037	0.000	0.000	0.000
531	A	598	GLN	0	0.055	0.020	50.804	-0.002	-0.002	0.000	0.000	0.000
532	A	599	ILE	0	-0.039	0.003	49.435	-0.002	-0.002	0.000	0.000	0.000
533	A	600	PHE	0	-0.046	-0.037	52.011	-0.001	-0.001	0.000	0.000	0.000
534	A	601	GLU	-1	-0.746	-0.854	52.232	-0.040	-0.040	0.000	0.000	0.000
535	A	602	LEU	0	0.012	0.015	45.906	-0.001	-0.001	0.000	0.000	0.000
536	A	603	ALA	0	0.007	-0.004	48.920	-0.002	-0.002	0.000	0.000	0.000
537	A	604	PHE	0	-0.044	-0.035	50.638	0.000	0.000	0.000	0.000	0.000
538	A	605	ARG	1	0.850	0.919	47.981	0.044	0.044	0.000	0.000	0.000
539	A	606	VAL	0	0.041	0.024	44.570	-0.001	-0.001	0.000	0.000	0.000
540	A	607	ARG	1	0.885	0.956	46.217	0.041	0.041	0.000	0.000	0.000
541	A	608	ARG	1	0.862	0.911	48.256	0.039	0.039	0.000	0.000	0.000
542	A	609	ALA	0	0.045	0.036	43.981	0.000	0.000	0.000	0.000	0.000
543	A	610	PHE	0	0.037	0.016	41.648	-0.002	-0.002	0.000	0.000	0.000
544	A	611	ASN	0	-0.036	-0.010	44.755	0.000	0.000	0.000	0.000	0.000
545	A	612	ALA	0	-0.001	-0.009	45.607	0.000	0.000	0.000	0.000	0.000
546	A	613	TYR	0	-0.053	-0.041	36.034	0.000	0.000	0.000	0.000	0.000
547	A	614	THR	0	-0.008	-0.020	41.422	-0.001	-0.001	0.000	0.000	0.000
548	A	615	GLY	0	-0.012	-0.015	43.419	0.001	0.001	0.000	0.000	0.000
549	A	616	GLY	0	-0.041	-0.018	45.918	0.003	0.003	0.000	0.000	0.000
550	A	617	LYS	1	0.803	0.911	45.741	0.053	0.053	0.000	0.000	0.000
551	A	618	LEU	0	0.001	0.013	42.257	0.000	0.000	0.000	0.000	0.000
552	A	619	THR	0	-0.222	-0.162	46.429	0.001	0.001	0.000	0.000	0.000
553	A	620	LEU	0	0.015	0.000	44.785	-0.002	-0.002	0.000	0.000	0.000
554	A	621	SER	0	0.013	0.001	48.753	0.004	0.004	0.000	0.000	0.000
555	A	622	VAL	0	-0.014	-0.010	49.284	-0.002	-0.002	0.000	0.000	0.000
556	A	623	GLY	0	-0.009	0.008	51.724	0.003	0.003	0.000	0.000	0.000
557	A	624	LEU	0	-0.029	-0.011	52.694	-0.001	-0.001	0.000	0.000	0.000
558	A	625	GLY	0	-0.016	-0.004	54.658	0.002	0.002	0.000	0.000	0.000
559	A	626	TYR	0	-0.012	-0.017	55.783	-0.001	-0.001	0.000	0.000	0.000
560	A	627	PHE	0	-0.006	0.004	55.204	0.002	0.002	0.000	0.000	0.000
561	A	628	ASP	-1	-0.901	-0.965	58.902	-0.033	-0.033	0.000	0.000	0.000
562	A	629	GLU	-1	-0.893	-0.963	56.625	-0.036	-0.036	0.000	0.000	0.000
563	A	630	ARG	1	0.933	0.978	56.212	0.032	0.032	0.000	0.000	0.000
564	A	631	THR	0	-0.026	-0.018	56.803	0.002	0.002	0.000	0.000	0.000
565	A	632	PRO	0	-0.015	0.002	54.726	-0.002	-0.002	0.000	0.000	0.000
566	A	633	ILE	0	0.066	0.013	48.878	0.001	0.001	0.000	0.000	0.000
567	A	634	TYR	0	0.082	0.027	51.512	0.000	0.000	0.000	0.000	0.000
568	A	635	ARG	1	0.943	1.003	52.508	0.038	0.038	0.000	0.000	0.000
569	A	636	MET	0	-0.046	-0.020	53.179	0.001	0.001	0.000	0.000	0.000
570	A	637	ALA	0	0.021	0.013	50.513	0.000	0.000	0.000	0.000	0.000
571	A	638	ASP	-1	-0.859	-0.910	52.491	-0.047	-0.047	0.000	0.000	0.000
572	A	639	VAL	0	-0.064	-0.020	54.588	0.001	0.001	0.000	0.000	0.000
573	A	640	VAL	0	-0.017	-0.018	51.850	0.001	0.001	0.000	0.000	0.000
574	A	641	SER	0	-0.020	-0.049	51.241	-0.001	-0.001	0.000	0.000	0.000
575	A	642	GLU	-1	-0.828	-0.894	52.805	-0.042	-0.042	0.000	0.000	0.000
576	A	643	ARG	1	0.788	0.883	56.215	0.039	0.039	0.000	0.000	0.000
577	A	644	LEU	0	-0.054	-0.013	49.277	0.001	0.001	0.000	0.000	0.000
578	A	645	ASP	-1	-0.847	-0.922	53.080	-0.048	-0.048	0.000	0.000	0.000
579	A	646	THR	0	-0.031	-0.009	55.028	0.001	0.001	0.000	0.000	0.000
580	A	647	ALA	0	-0.011	-0.008	54.863	0.001	0.001	0.000	0.000	0.000
581	A	648	LYS	1	0.841	0.872	48.811	0.055	0.055	0.000	0.000	0.000
582	A	649	ASP	-1	-0.923	-0.952	54.880	-0.037	-0.037	0.000	0.000	0.000
583	A	650	GLU	-1	-0.749	-0.822	58.109	-0.033	-0.033	0.000	0.000	0.000
584	A	651	GLY	0	0.001	-0.031	57.663	0.001	0.001	0.000	0.000	0.000
585	A	652	ARG	1	0.678	0.626	51.301	0.046	0.046	0.000	0.000	0.000
586	A	653	ASN	0	0.096	0.192	52.202	-0.002	-0.002	0.000	0.000	0.000
587	A	654	ARG	1	0.729	0.857	53.488	0.036	0.036	0.000	0.000	0.000
588	A	655	VAL	0	0.086	0.050	54.127	-0.002	-0.002	0.000	0.000	0.000
589	A	656	PHE	0	-0.016	-0.010	55.740	0.002	0.002	0.000	0.000	0.000
590	A	657	VAL	0	0.005	0.013	57.172	-0.001	-0.001	0.000	0.000	0.000
591	A	658	VAL	0	0.029	-0.001	58.740	0.000	0.000	0.000	0.000	0.000
592	A	659	GLY	0	-0.028	-0.002	61.284	0.000	0.000	0.000	0.000	0.000
593	A	660	ARG	1	0.774	0.874	63.416	0.031	0.031	0.000	0.000	0.000
594	A	661	SER	0	0.011	0.001	66.965	-0.001	-0.001	0.000	0.000	0.000
595	A	662	ARG	1	0.953	0.964	65.287	0.030	0.030	0.000	0.000	0.000
596	A	663	PRO	0	0.036	0.045	71.168	0.000	0.000	0.000	0.000	0.000
597	A	664	LEU	0	-0.053	-0.033	70.620	-0.001	-0.001	0.000	0.000	0.000
598	A	665	ASP	-1	-0.767	-0.905	72.699	-0.024	-0.024	0.000	0.000	0.000
599	A	666	GLY	0	-0.026	-0.004	69.530	0.000	0.000	0.000	0.000	0.000
600	A	667	LYS	1	0.893	0.951	69.710	0.023	0.023	0.000	0.000	0.000
601	A	668	HIS	0	-0.002	0.044	69.069	0.000	0.000	0.000	0.000	0.000
602	A	669	LYS	1	0.916	0.966	61.948	0.033	0.033	0.000	0.000	0.000
603	A	670	LEU	0	-0.056	-0.002	62.785	0.001	0.001	0.000	0.000	0.000
604	A	671	SER	0	-0.043	-0.063	58.404	0.000	0.000	0.000	0.000	0.000
605	A	672	TYR	0	-0.022	-0.015	59.568	0.001	0.001	0.000	0.000	0.000
606	A	673	GLU	-1	-0.878	-0.931	58.182	-0.035	-0.035	0.000	0.000	0.000
607	A	674	TRP	0	-0.009	-0.029	51.528	0.002	0.002	0.000	0.000	0.000
608	A	675	ASN	0	0.047	0.006	55.900	0.000	0.000	0.000	0.000	0.000
609	A	676	HIS	0	0.060	0.050	58.369	0.001	0.001	0.000	0.000	0.000
610	A	677	TYR	0	-0.002	-0.032	59.035	0.001	0.001	0.000	0.000	0.000
611	A	678	GLU	-1	-0.828	-0.931	54.779	-0.038	-0.038	0.000	0.000	0.000
612	A	679	GLU	-1	-0.943	-0.951	59.656	-0.028	-0.028	0.000	0.000	0.000
613	A	680	LEU	0	-0.038	-0.005	62.776	0.001	0.001	0.000	0.000	0.000
614	A	681	TRP	0	0.027	0.007	60.943	0.001	0.001	0.000	0.000	0.000
615	A	682	ARG	1	0.985	0.983	59.848	0.031	0.031	0.000	0.000	0.000
616	A	683	THR	0	-0.027	-0.018	63.398	0.001	0.001	0.000	0.000	0.000
617	A	684	TYR	0	-0.069	-0.069	66.837	0.001	0.001	0.000	0.000	0.000
618	A	685	ALA	0	0.026	0.019	64.456	0.001	0.001	0.000	0.000	0.000
619	A	686	PRO	0	0.031	0.027	65.022	0.001	0.001	0.000	0.000	0.000
620	A	687	ARG	1	0.769	0.918	67.411	0.024	0.024	0.000	0.000	0.000
621	A	688	ILE	0	-0.022	-0.007	68.571	0.001	0.001	0.000	0.000	0.000
622	A	689	TYR	0	-0.077	-0.060	61.776	0.001	0.001	0.000	0.000	0.000
623	A	690	ALA	0	-0.047	-0.054	67.018	0.000	0.000	0.000	0.000	0.000
624	A	691	GLY	0	0.063	0.055	62.865	0.000	0.000	0.000	0.000	0.000
625	A	692	ASN	0	0.006	-0.012	59.067	0.001	0.001	0.000	0.000	0.000
626	A	693	GLY	0	0.039	0.010	62.292	0.001	0.001	0.000	0.000	0.000
627	A	694	ARG	1	0.893	0.963	64.252	0.026	0.026	0.000	0.000	0.000
628	A	695	LEU	0	0.022	0.018	67.449	-0.001	-0.001	0.000	0.000	0.000
629	A	696	LYS	1	0.887	0.922	68.172	0.024	0.024	0.000	0.000	0.000
630	A	697	GLY	0	0.070	0.034	71.798	0.000	0.000	0.000	0.000	0.000
631	A	698	LYS	1	0.936	0.960	74.808	0.018	0.018	0.000	0.000	0.000
632	A	699	LEU	0	-0.029	-0.017	72.554	0.000	0.000	0.000	0.000	0.000
633	A	700	GLU	-1	-0.827	-0.906	75.551	-0.020	-0.020	0.000	0.000	0.000
634	A	701	SER	0	-0.088	-0.051	77.494	0.001	0.001	0.000	0.000	0.000
635	A	702	LYS	1	0.892	0.956	78.099	0.018	0.018	0.000	0.000	0.000
636	A	703	LYS	1	1.006	0.995	73.875	0.020	0.020	0.000	0.000	0.000
637	A	704	GLY	0	-0.020	-0.007	75.675	0.000	0.000	0.000	0.000	0.000
638	A	705	LEU	0	0.011	0.002	76.366	0.000	0.000	0.000	0.000	0.000
639	A	706	LEU	0	0.033	0.015	71.244	0.000	0.000	0.000	0.000	0.000
640	A	707	TRP	0	0.036	0.005	71.343	0.000	0.000	0.000	0.000	0.000
641	A	708	LYS	1	0.946	0.989	74.851	0.018	0.018	0.000	0.000	0.000
642	A	709	LEU	0	0.031	0.009	75.812	0.000	0.000	0.000	0.000	0.000
643	A	710	LEU	0	-0.057	-0.015	70.656	0.000	0.000	0.000	0.000	0.000
644	A	711	GLU	-1	-0.915	-0.961	74.719	-0.020	-0.020	0.000	0.000	0.000
645	A	712	ILE	0	-0.009	-0.001	77.501	0.000	0.000	0.000	0.000	0.000
646	A	713	ARG	1	0.808	0.902	69.838	0.026	0.026	0.000	0.000	0.000
647	A	714	GLU	-1	-0.879	-0.931	73.129	-0.025	-0.025	0.000	0.000	0.000
648	A	715	LEU	0	-0.061	-0.025	76.567	0.000	0.000	0.000	0.000	0.000
649	A	716	TYR	0	-0.001	-0.028	73.714	0.000	0.000	0.000	0.000	0.000
650	A	717	VAL	0	-0.065	-0.032	73.293	0.000	0.000	0.000	0.000	0.000
651	A	718	ARG	1	0.902	0.942	75.878	0.021	0.021	0.000	0.000	0.000
652	A	719	ASP	-1	-0.910	-0.957	78.924	-0.019	-0.019	0.000	0.000	0.000
653	A	720	PRO	0	0.002	0.008	76.529	0.000	0.000	0.000	0.000	0.000
654	A	721	ASN	0	-0.051	-0.014	78.898	0.000	0.000	0.000	0.000	0.000
655	A	722	ASP	-1	-0.735	-0.865	81.903	-0.017	-0.017	0.000	0.000	0.000
656	A	723	VAL	0	-0.033	0.004	82.518	-0.001	-0.001	0.000	0.000	0.000
657	A	724	ARG	1	0.842	0.905	82.298	0.019	0.019	0.000	0.000	0.000
658	A	725	TRP	0	0.014	-0.007	78.541	0.000	0.000	0.000	0.000	0.000
659	A	726	ALA	0	0.043	0.062	81.297	0.000	0.000	0.000	0.000	0.000
660	A	727	TYR	0	0.019	0.001	82.306	0.000	0.000	0.000	0.000	0.000
661	A	728	LEU	0	-0.022	-0.008	82.989	0.000	0.000	0.000	0.000	0.000
662	A	729	THR	0	-0.104	-0.089	78.072	0.000	0.000	0.000	0.000	0.000
663	A	730	ALA	0	0.053	0.026	81.484	0.000	0.000	0.000	0.000	0.000
664	A	731	TYR	0	0.020	0.005	84.183	0.000	0.000	0.000	0.000	0.000
665	A	732	LEU	0	-0.016	-0.006	80.885	0.000	0.000	0.000	0.000	0.000
666	A	733	LEU	0	0.047	0.013	79.056	0.000	0.000	0.000	0.000	0.000
667	A	734	GLY	0	0.030	0.027	82.808	0.000	0.000	0.000	0.000	0.000
668	A	735	ARG	1	0.880	0.945	86.054	0.015	0.015	0.000	0.000	0.000
669	A	736	HIS	0	-0.001	-0.004	81.352	0.000	0.000	0.000	0.000	0.000
670	A	737	GLY	0	0.004	0.015	83.538	0.000	0.000	0.000	0.000	0.000
671	A	738	LEU	0	-0.065	-0.045	77.952	0.000	0.000	0.000	0.000	0.000
672	A	739	SER	0	-0.001	-0.016	80.703	0.000	0.000	0.000	0.000	0.000
673	A	740	ASP	-1	-0.877	-0.922	78.947	-0.018	-0.018	0.000	0.000	0.000
674	A	741	LEU	0	-0.045	-0.012	75.438	0.000	0.000	0.000	0.000	0.000
675	A	742	PHE	0	-0.050	-0.057	71.977	0.000	0.000	0.000	0.000	0.000
676	A	743	PRO	0	0.061	0.036	75.067	0.000	0.000	0.000	0.000	0.000
677	A	744	GLU	-1	-0.725	-0.869	73.363	-0.022	-0.022	0.000	0.000	0.000
678	A	745	LEU	0	-0.045	-0.026	73.240	0.000	0.000	0.000	0.000	0.000
679	A	746	VAL	0	0.019	0.029	77.308	0.000	0.000	0.000	0.000	0.000
680	A	747	GLY	0	-0.019	0.000	80.141	0.001	0.001	0.000	0.000	0.000
681	A	748	ILE	0	0.007	0.005	80.122	-0.001	-0.001	0.000	0.000	0.000
682	A	749	ASP	-1	-0.852	-0.967	75.471	-0.021	-0.021	0.000	0.000	0.000
683	A	750	THR	0	0.031	-0.005	78.295	0.000	0.000	0.000	0.000	0.000
684	A	751	LYS	1	0.909	0.966	77.038	0.020	0.020	0.000	0.000	0.000
685	A	752	ALA	0	0.050	0.043	73.462	0.000	0.000	0.000	0.000	0.000
686	A	753	VAL	0	-0.021	-0.006	74.495	-0.001	-0.001	0.000	0.000	0.000
687	A	754	GLU	-1	-0.965	-0.977	76.383	-0.020	-0.020	0.000	0.000	0.000
688	A	755	ARG	1	0.921	0.963	68.111	0.025	0.025	0.000	0.000	0.000
689	A	756	LYS	1	0.891	0.956	70.504	0.024	0.024	0.000	0.000	0.000
690	A	757	GLU	-1	-0.900	-0.955	68.297	-0.028	-0.028	0.000	0.000	0.000
691	A	758	PRO	0	-0.066	-0.003	69.532	0.001	0.001	0.000	0.000	0.000
692	A	759	GLN	0	0.039	-0.004	72.433	0.000	0.000	0.000	0.000	0.000
693	A	760	PRO	0	0.053	0.021	71.308	-0.001	-0.001	0.000	0.000	0.000
694	A	761	VAL	0	0.013	-0.002	71.567	-0.001	-0.001	0.000	0.000	0.000
695	A	762	TYR	0	-0.037	-0.051	67.058	0.000	0.000	0.000	0.000	0.000
696	A	763	TRP	0	0.045	0.029	64.583	-0.001	-0.001	0.000	0.000	0.000
697	A	764	VAL	0	0.046	0.036	67.268	-0.001	-0.001	0.000	0.000	0.000
698	A	765	ASP	-1	-0.760	-0.915	68.126	-0.028	-0.028	0.000	0.000	0.000
699	A	766	GLY	0	-0.031	-0.006	64.571	0.000	0.000	0.000	0.000	0.000
700	A	767	VAL	0	-0.002	0.015	63.661	-0.001	-0.001	0.000	0.000	0.000
701	A	768	LEU	0	0.016	0.003	65.632	0.000	0.000	0.000	0.000	0.000
702	A	769	LYS	1	0.881	0.943	65.897	0.030	0.030	0.000	0.000	0.000
703	A	770	ILE	0	0.024	0.021	60.928	0.000	0.000	0.000	0.000	0.000
704	A	771	VAL	0	0.069	0.035	63.596	0.000	0.000	0.000	0.000	0.000
705	A	772	LEU	0	-0.019	-0.021	65.582	0.000	0.000	0.000	0.000	0.000
706	A	773	MET	0	-0.122	-0.056	62.472	0.000	0.000	0.000	0.000	0.000
707	A	774	ALA	0	0.043	0.036	62.601	0.000	0.000	0.000	0.000	0.000
708	A	775	VAL	0	-0.010	-0.009	63.883	0.000	0.000	0.000	0.000	0.000
709	A	776	ARG	1	0.867	0.963	66.178	0.029	0.029	0.000	0.000	0.000
710	A	777	ARG	1	1.005	1.008	67.580	0.025	0.025	0.000	0.000	0.000

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Support

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