FMO DATABASE

FMODB ID: 7G1QK

Calculation Name: 3V9F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3V9F

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A3A5

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	745
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17799703.076521
FMO2-HF: Nuclear repulsion	17505428.488466
FMO2-HF: Total energy	-294274.588056
FMO2-MP2: Total energy	-295143.639047

3D Structure Molmil

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:21:PRO)

Summations of interaction energy for fragment #1(A:21:PRO)

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.
-3.678	-0.997	0.01	-1.16	-1.532	-0.001

Interaction energy analysis for fragmet #1(A:21:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.017

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	23	LEU	0	-0.015	-0.008	3.900	-0.757	0.985	-0.016	-0.978	-0.749	0.000
4	A	24	ILE	0	-0.047	-0.028	6.333	0.031	0.031	0.000	0.000	0.000	0.000
5	A	25	GLN	0	-0.005	0.009	8.865	0.127	0.127	0.000	0.000	0.000	0.000
6	A	26	ARG	1	0.871	0.924	11.105	0.163	0.163	0.000	0.000	0.000	0.000
7	A	27	LEU	0	0.004	0.007	15.111	0.030	0.030	0.000	0.000	0.000	0.000
8	A	28	GLY	0	0.046	0.017	18.778	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	29	ILE	0	0.054	0.033	21.819	0.006	0.006	0.000	0.000	0.000	0.000
10	A	30	GLU	-1	-0.931	-0.956	22.037	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	31	GLN	0	0.033	0.000	21.152	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	32	GLY	0	-0.061	-0.051	24.451	0.000	0.000	0.000	0.000	0.000	0.000
13	A	33	LEU	0	-0.062	-0.001	22.347	0.001	0.001	0.000	0.000	0.000	0.000
14	A	34	SER	0	-0.042	-0.022	26.196	0.000	0.000	0.000	0.000	0.000	0.000
15	A	35	ASN	0	0.061	0.020	26.916	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	36	ASN	0	0.003	-0.007	22.569	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	37	TYR	0	-0.021	0.007	22.499	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	38	VAL	0	-0.010	0.002	21.019	0.007	0.007	0.000	0.000	0.000	0.000
19	A	39	LEU	0	-0.023	-0.024	21.738	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	40	SER	0	-0.016	0.010	22.973	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	41	ILE	0	-0.002	0.004	18.817	0.006	0.006	0.000	0.000	0.000	0.000
22	A	42	THR	0	-0.028	-0.002	22.804	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	43	GLN	0	0.027	0.010	23.307	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	44	ASP	-1	-0.729	-0.860	25.599	-0.081	-0.081	0.000	0.000	0.000	0.000
25	A	45	LYS	1	0.877	0.917	28.736	0.080	0.080	0.000	0.000	0.000	0.000
26	A	46	GLN	0	-0.027	-0.005	30.832	0.004	0.004	0.000	0.000	0.000	0.000
27	A	47	GLY	0	0.010	0.014	26.871	0.005	0.005	0.000	0.000	0.000	0.000
28	A	48	PHE	0	-0.024	-0.010	25.727	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	49	LEU	0	-0.007	0.008	20.542	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	50	TRP	0	-0.053	-0.039	24.859	0.012	0.012	0.000	0.000	0.000	0.000
31	A	51	PHE	0	0.012	-0.019	20.344	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	52	ALA	0	0.012	0.001	25.182	0.013	0.013	0.000	0.000	0.000	0.000
33	A	53	THR	0	-0.043	-0.025	25.493	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	54	GLU	-1	-0.850	-0.938	27.195	-0.103	-0.103	0.000	0.000	0.000	0.000
35	A	55	GLU	-1	-0.989	-0.999	29.373	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	56	GLY	0	0.059	0.054	31.112	0.003	0.003	0.000	0.000	0.000	0.000
37	A	57	LEU	0	-0.024	0.008	29.729	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	58	ASN	0	0.031	-0.015	26.770	0.014	0.014	0.000	0.000	0.000	0.000
39	A	59	LYS	1	0.928	0.996	27.494	0.059	0.059	0.000	0.000	0.000	0.000
40	A	60	PHE	0	-0.023	-0.015	22.144	0.006	0.006	0.000	0.000	0.000	0.000
41	A	61	ASP	-1	-0.866	-0.949	26.281	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	62	GLY	0	0.038	0.009	24.497	0.003	0.003	0.000	0.000	0.000	0.000
43	A	63	THR	0	-0.079	-0.050	23.499	0.001	0.001	0.000	0.000	0.000	0.000
44	A	64	ARG	1	0.895	0.958	24.508	0.035	0.035	0.000	0.000	0.000	0.000
45	A	65	PHE	0	-0.013	-0.005	21.840	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	66	ILE	0	-0.048	-0.012	27.626	0.008	0.008	0.000	0.000	0.000	0.000
47	A	67	THR	0	-0.015	-0.017	30.125	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	68	TYR	0	-0.014	-0.013	32.187	0.006	0.006	0.000	0.000	0.000	0.000
49	A	69	TYR	0	0.050	0.019	32.422	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	70	LYS	1	0.884	0.952	36.788	0.050	0.050	0.000	0.000	0.000	0.000
51	A	71	GLU	-1	-0.869	-0.934	39.782	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	72	GLU	-1	-0.990	-1.013	43.087	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	73	GLN	0	0.086	0.038	45.980	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	74	SER	0	-0.063	-0.009	46.446	0.002	0.002	0.000	0.000	0.000	0.000
55	A	75	SER	0	-0.034	-0.001	47.340	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	76	SER	0	-0.056	-0.055	48.764	0.002	0.002	0.000	0.000	0.000	0.000
57	A	77	VAL	0	-0.042	-0.007	43.274	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	78	GLN	0	0.021	0.002	41.984	0.002	0.002	0.000	0.000	0.000	0.000
59	A	79	SER	0	-0.013	-0.020	38.615	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	80	ILE	0	-0.015	0.014	34.507	0.000	0.000	0.000	0.000	0.000	0.000
61	A	81	THR	0	-0.008	-0.031	38.131	0.002	0.002	0.000	0.000	0.000	0.000
62	A	82	GLY	0	-0.006	-0.020	37.903	0.003	0.003	0.000	0.000	0.000	0.000
63	A	83	ASN	0	0.061	0.024	34.633	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.889	-0.924	32.337	-0.074	-0.074	0.000	0.000	0.000	0.000
65	A	85	LEU	0	-0.060	-0.017	30.009	0.002	0.002	0.000	0.000	0.000	0.000
66	A	86	ASN	0	-0.026	-0.039	29.016	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	87	GLU	-1	-0.852	-0.935	26.895	-0.142	-0.142	0.000	0.000	0.000	0.000
68	A	88	VAL	0	-0.022	-0.001	26.224	0.011	0.011	0.000	0.000	0.000	0.000
69	A	89	TYR	0	0.057	0.020	27.440	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	90	THR	0	-0.008	-0.012	28.011	0.007	0.007	0.000	0.000	0.000	0.000
71	A	91	ASP	-1	-0.809	-0.875	30.333	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	92	PRO	0	-0.001	-0.006	32.322	0.000	0.000	0.000	0.000	0.000	0.000
73	A	93	VAL	0	-0.041	-0.018	33.336	0.001	0.001	0.000	0.000	0.000	0.000
74	A	94	GLN	0	-0.006	-0.020	36.668	0.001	0.001	0.000	0.000	0.000	0.000
75	A	95	PRO	0	0.020	0.024	35.461	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	96	VAL	0	-0.013	-0.033	35.296	0.003	0.003	0.000	0.000	0.000	0.000
77	A	97	ILE	0	-0.041	-0.008	29.803	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	98	TRP	0	-0.032	-0.020	32.592	0.007	0.007	0.000	0.000	0.000	0.000
79	A	99	ILE	0	0.021	-0.007	31.832	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	100	ALA	0	0.009	0.018	31.709	0.006	0.006	0.000	0.000	0.000	0.000
81	A	101	THR	0	0.001	-0.004	32.588	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	102	GLN	0	-0.020	-0.034	30.585	0.005	0.005	0.000	0.000	0.000	0.000
83	A	103	ARG	1	0.898	0.944	34.946	0.071	0.071	0.000	0.000	0.000	0.000
84	A	104	ALA	0	0.017	0.023	38.347	0.004	0.004	0.000	0.000	0.000	0.000
85	A	105	GLY	0	0.008	0.017	38.992	0.003	0.003	0.000	0.000	0.000	0.000
86	A	106	LEU	0	0.004	0.020	36.025	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	107	ASN	0	-0.008	-0.020	36.496	0.004	0.004	0.000	0.000	0.000	0.000
88	A	108	ALA	0	0.043	0.010	36.520	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	109	TYR	0	0.021	0.024	34.546	0.004	0.004	0.000	0.000	0.000	0.000
90	A	110	ASN	0	0.060	0.058	36.041	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	111	TYR	0	0.061	0.016	33.105	0.002	0.002	0.000	0.000	0.000	0.000
92	A	112	GLU	-1	-0.951	-0.970	36.434	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	113	THR	0	-0.084	-0.054	39.010	0.003	0.003	0.000	0.000	0.000	0.000
94	A	114	GLN	0	-0.060	-0.024	38.034	0.004	0.004	0.000	0.000	0.000	0.000
95	A	115	SER	0	-0.018	-0.004	40.215	0.002	0.002	0.000	0.000	0.000	0.000
96	A	116	PHE	0	-0.003	0.009	35.850	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	117	SER	0	0.012	0.009	40.668	0.003	0.003	0.000	0.000	0.000	0.000
98	A	118	VAL	0	-0.022	-0.017	40.719	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	119	TYR	0	0.024	0.018	40.808	0.002	0.002	0.000	0.000	0.000	0.000
100	A	120	GLN	0	-0.030	-0.033	42.169	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	121	TYR	0	-0.049	-0.007	44.512	0.001	0.001	0.000	0.000	0.000	0.000
102	A	122	ASN	0	0.032	-0.008	46.570	0.002	0.002	0.000	0.000	0.000	0.000
103	A	123	PRO	0	-0.062	-0.027	50.242	0.000	0.000	0.000	0.000	0.000	0.000
104	A	124	GLU	-1	-0.951	-0.967	52.882	-0.033	-0.033	0.000	0.000	0.000	0.000
105	A	125	ASP	-1	-0.947	-0.861	51.213	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	126	PRO	0	-0.022	-0.071	50.538	0.001	0.001	0.000	0.000	0.000	0.000
107	A	127	GLN	0	-0.005	-0.018	49.586	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	128	SER	0	0.085	0.033	47.388	0.000	0.000	0.000	0.000	0.000	0.000
109	A	129	LEU	0	-0.014	-0.007	40.210	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	130	ILE	0	0.004	-0.019	42.815	0.003	0.003	0.000	0.000	0.000	0.000
111	A	131	THR	0	-0.113	-0.072	41.240	0.004	0.004	0.000	0.000	0.000	0.000
112	A	132	ASN	0	0.010	0.019	40.632	0.000	0.000	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.812	-0.902	37.098	-0.070	-0.070	0.000	0.000	0.000	0.000
114	A	134	VAL	0	-0.020	-0.009	34.524	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	135	THR	0	-0.049	-0.045	31.339	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	136	HIS	0	-0.050	-0.026	27.046	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	137	ILE	0	-0.015	-0.015	30.381	0.010	0.010	0.000	0.000	0.000	0.000
118	A	138	THR	0	0.003	0.003	29.585	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	139	SER	0	0.000	0.004	31.968	0.008	0.008	0.000	0.000	0.000	0.000
120	A	140	SER	0	-0.027	-0.009	34.083	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	141	VAL	0	0.029	0.018	35.708	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	142	GLN	0	-0.009	-0.002	36.226	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	143	ALA	0	0.030	0.001	34.734	0.002	0.002	0.000	0.000	0.000	0.000
124	A	144	GLY	0	0.002	0.002	36.726	0.004	0.004	0.000	0.000	0.000	0.000
125	A	145	LYS	1	0.901	0.966	38.492	0.056	0.056	0.000	0.000	0.000	0.000
126	A	146	GLY	0	0.020	0.002	39.583	0.004	0.004	0.000	0.000	0.000	0.000
127	A	147	LEU	0	-0.051	-0.014	35.186	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	148	TRP	0	-0.035	-0.022	34.906	0.006	0.006	0.000	0.000	0.000	0.000
129	A	149	VAL	0	0.014	0.008	34.965	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	150	CYS	0	-0.040	-0.001	33.566	0.003	0.003	0.000	0.000	0.000	0.000
131	A	151	THR	0	0.010	-0.009	35.517	0.000	0.000	0.000	0.000	0.000	0.000
132	A	152	TYR	0	0.032	0.028	33.282	0.000	0.000	0.000	0.000	0.000	0.000
133	A	153	TYR	0	-0.036	-0.036	36.639	0.000	0.000	0.000	0.000	0.000	0.000
134	A	154	ARG	1	0.943	0.975	40.274	0.057	0.057	0.000	0.000	0.000	0.000
135	A	155	GLY	0	0.049	0.021	40.137	0.002	0.002	0.000	0.000	0.000	0.000
136	A	156	ILE	0	-0.038	-0.003	36.409	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	157	GLU	-1	-0.701	-0.823	39.253	-0.056	-0.056	0.000	0.000	0.000	0.000
138	A	158	TYR	0	-0.017	-0.008	39.388	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	159	LEU	0	-0.001	0.007	40.277	0.004	0.004	0.000	0.000	0.000	0.000
140	A	160	ASP	-1	-0.754	-0.861	41.760	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	161	ILE	0	-0.017	-0.005	38.867	0.002	0.002	0.000	0.000	0.000	0.000
142	A	162	ALA	0	-0.075	-0.018	43.457	0.002	0.002	0.000	0.000	0.000	0.000
143	A	163	THR	0	-0.086	-0.090	46.723	0.002	0.002	0.000	0.000	0.000	0.000
144	A	164	GLY	0	-0.024	-0.004	45.499	0.002	0.002	0.000	0.000	0.000	0.000
145	A	165	LYS	1	0.923	0.955	46.568	0.041	0.041	0.000	0.000	0.000	0.000
146	A	166	PHE	0	0.018	0.022	40.976	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	167	THR	0	-0.056	-0.020	44.804	0.003	0.003	0.000	0.000	0.000	0.000
148	A	168	HIS	1	0.750	0.833	44.296	0.052	0.052	0.000	0.000	0.000	0.000
149	A	169	TYR	0	-0.007	0.005	41.819	0.003	0.003	0.000	0.000	0.000	0.000
150	A	170	ASN	0	0.093	0.028	42.403	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	171	LYS	1	0.991	1.017	44.028	0.061	0.061	0.000	0.000	0.000	0.000
152	A	172	SER	0	-0.049	-0.013	46.548	0.002	0.002	0.000	0.000	0.000	0.000
153	A	173	THR	0	-0.048	-0.037	47.250	0.002	0.002	0.000	0.000	0.000	0.000
154	A	174	VAL	0	-0.024	-0.019	44.689	0.001	0.001	0.000	0.000	0.000	0.000
155	A	175	PRO	0	-0.019	-0.013	46.368	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	176	ALA	0	-0.021	-0.001	45.985	0.000	0.000	0.000	0.000	0.000	0.000
157	A	177	LEU	0	-0.019	-0.001	40.551	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	178	PRO	0	0.012	0.022	39.589	0.003	0.003	0.000	0.000	0.000	0.000
159	A	179	SER	0	-0.024	-0.029	38.206	0.001	0.001	0.000	0.000	0.000	0.000
160	A	180	GLU	-1	-0.883	-0.962	40.381	-0.060	-0.060	0.000	0.000	0.000	0.000
161	A	181	GLN	0	-0.009	0.035	36.751	0.002	0.002	0.000	0.000	0.000	0.000
162	A	182	THR	0	-0.059	-0.043	34.452	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	183	TRP	0	-0.017	-0.005	29.020	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	184	THR	0	0.009	-0.003	27.197	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	185	ALA	0	0.022	-0.012	30.447	0.005	0.005	0.000	0.000	0.000	0.000
166	A	186	THR	0	-0.011	0.007	28.804	0.002	0.002	0.000	0.000	0.000	0.000
167	A	187	GLU	-1	-0.810	-0.919	32.138	-0.076	-0.076	0.000	0.000	0.000	0.000
168	A	188	ALA	0	-0.060	-0.028	30.589	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	189	GLU	-1	-0.911	-0.978	32.123	-0.096	-0.096	0.000	0.000	0.000	0.000
170	A	190	ASP	-1	-0.889	-0.942	35.284	-0.077	-0.077	0.000	0.000	0.000	0.000
171	A	191	GLY	0	-0.018	0.008	38.091	0.003	0.003	0.000	0.000	0.000	0.000
172	A	192	LYS	1	0.861	0.904	36.763	0.074	0.074	0.000	0.000	0.000	0.000
173	A	193	LEU	0	0.019	0.010	35.263	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	194	TYR	0	-0.026	-0.004	31.468	0.002	0.002	0.000	0.000	0.000	0.000
175	A	195	ILE	0	0.023	-0.006	33.158	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	196	GLY	0	0.037	0.016	30.588	0.000	0.000	0.000	0.000	0.000	0.000
177	A	197	HIS	0	-0.028	-0.003	31.621	0.002	0.002	0.000	0.000	0.000	0.000
178	A	198	VAL	0	-0.022	-0.020	32.449	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	199	GLU	-1	-0.952	-1.004	32.295	-0.099	-0.099	0.000	0.000	0.000	0.000
180	A	200	GLY	0	-0.049	-0.006	33.754	0.006	0.006	0.000	0.000	0.000	0.000
181	A	201	GLY	0	0.018	0.027	32.793	0.003	0.003	0.000	0.000	0.000	0.000
182	A	202	LEU	0	-0.008	-0.013	30.422	0.000	0.000	0.000	0.000	0.000	0.000
183	A	203	SER	0	-0.001	-0.016	33.568	0.006	0.006	0.000	0.000	0.000	0.000
184	A	204	ILE	0	-0.024	0.007	34.433	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	205	LEU	0	0.007	0.004	37.325	0.005	0.005	0.000	0.000	0.000	0.000
186	A	206	SER	0	0.013	0.013	39.943	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	207	LEU	0	0.050	0.040	39.857	0.003	0.003	0.000	0.000	0.000	0.000
188	A	208	ASN	0	-0.041	-0.032	43.743	0.000	0.000	0.000	0.000	0.000	0.000
189	A	209	ASP	-1	-0.915	-0.911	45.881	-0.052	-0.052	0.000	0.000	0.000	0.000
190	A	210	LYS	1	0.902	0.951	45.401	0.054	0.054	0.000	0.000	0.000	0.000
191	A	211	SER	0	-0.046	-0.044	45.423	0.000	0.000	0.000	0.000	0.000	0.000
192	A	212	VAL	0	0.002	-0.025	40.310	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	213	LYS	1	0.929	0.982	38.971	0.070	0.070	0.000	0.000	0.000	0.000
194	A	214	HIS	0	-0.033	-0.034	36.923	0.000	0.000	0.000	0.000	0.000	0.000
195	A	215	PHE	0	-0.010	-0.001	34.230	0.002	0.002	0.000	0.000	0.000	0.000
196	A	216	VAL	0	0.020	0.007	35.065	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	217	HIS	0	-0.046	-0.018	32.006	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	226	PRO	0	0.036	0.015	27.579	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	227	GLY	0	-0.056	-0.020	27.926	0.000	0.000	0.000	0.000	0.000	0.000
200	A	228	ASN	0	0.048	-0.012	28.701	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	229	ASP	-1	-0.740	-0.809	28.774	-0.118	-0.118	0.000	0.000	0.000	0.000
202	A	230	VAL	0	-0.052	-0.007	27.984	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	231	ARG	1	0.943	0.978	24.772	0.154	0.154	0.000	0.000	0.000	0.000
204	A	232	CYS	0	-0.035	-0.009	23.170	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	233	ILE	0	0.037	0.034	25.267	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	234	TYR	0	0.010	-0.003	20.845	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	235	LYS	1	0.944	0.984	24.488	0.115	0.115	0.000	0.000	0.000	0.000
208	A	236	ASP	-1	-0.854	-0.938	20.913	-0.212	-0.212	0.000	0.000	0.000	0.000
209	A	237	THR	0	-0.088	-0.058	21.744	0.019	0.019	0.000	0.000	0.000	0.000
210	A	238	ASN	0	-0.014	-0.013	22.107	0.021	0.021	0.000	0.000	0.000	0.000
211	A	239	GLY	0	-0.052	-0.028	25.158	0.010	0.010	0.000	0.000	0.000	0.000
212	A	240	ASN	0	-0.043	-0.014	22.786	0.018	0.018	0.000	0.000	0.000	0.000
213	A	241	ILE	0	0.021	0.008	25.207	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	242	TRP	0	0.050	0.026	19.848	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	243	ILE	0	0.007	0.001	23.677	0.008	0.008	0.000	0.000	0.000	0.000
216	A	244	GLY	0	0.015	-0.006	22.420	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	245	THR	0	-0.022	-0.007	23.129	0.017	0.017	0.000	0.000	0.000	0.000
218	A	246	SER	0	0.051	0.013	23.644	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	247	LYS	1	0.902	0.944	24.699	0.140	0.140	0.000	0.000	0.000	0.000
220	A	248	GLY	0	0.060	0.044	21.235	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	249	LEU	0	-0.030	-0.001	18.554	0.009	0.009	0.000	0.000	0.000	0.000
222	A	250	ALA	0	0.000	-0.006	21.470	0.005	0.005	0.000	0.000	0.000	0.000
223	A	251	LEU	0	-0.017	-0.001	23.281	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	252	PHE	0	0.004	-0.006	24.895	0.011	0.011	0.000	0.000	0.000	0.000
225	A	253	ASN	0	0.001	-0.008	28.487	0.004	0.004	0.000	0.000	0.000	0.000
226	A	254	ALA	0	0.079	0.022	31.064	0.004	0.004	0.000	0.000	0.000	0.000
227	A	255	ASN	0	-0.045	-0.020	33.331	0.009	0.009	0.000	0.000	0.000	0.000
228	A	256	THR	0	-0.035	-0.016	33.667	0.003	0.003	0.000	0.000	0.000	0.000
229	A	257	GLU	-1	-0.981	-0.983	34.699	-0.074	-0.074	0.000	0.000	0.000	0.000
230	A	258	THR	0	-0.030	-0.003	32.481	0.000	0.000	0.000	0.000	0.000	0.000
231	A	259	PHE	0	0.022	0.005	28.294	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	260	THR	0	-0.004	-0.007	25.501	0.002	0.002	0.000	0.000	0.000	0.000
233	A	261	ASN	0	0.019	0.016	22.028	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	273	LEU	0	0.020	-0.001	16.877	0.006	0.006	0.000	0.000	0.000	0.000
235	A	274	SER	0	-0.025	-0.010	17.874	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	275	SER	0	-0.029	-0.028	19.176	0.009	0.009	0.000	0.000	0.000	0.000
237	A	276	TYR	0	-0.011	-0.034	20.898	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	277	ILE	0	-0.040	0.005	18.033	-0.029	-0.029	0.000	0.000	0.000	0.000
239	A	278	PHE	0	-0.022	-0.023	19.449	0.025	0.025	0.000	0.000	0.000	0.000
240	A	279	SER	0	0.014	-0.012	18.925	0.015	0.015	0.000	0.000	0.000	0.000
241	A	280	ILE	0	0.026	0.019	17.584	-0.034	-0.034	0.000	0.000	0.000	0.000
242	A	281	LYS	1	0.931	0.978	16.882	0.250	0.250	0.000	0.000	0.000	0.000
243	A	282	GLN	0	0.063	0.071	16.114	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	283	LEU	0	-0.028	-0.010	12.449	0.028	0.028	0.000	0.000	0.000	0.000
245	A	284	LYS	1	0.967	0.966	15.684	0.212	0.212	0.000	0.000	0.000	0.000
246	A	285	ASP	-1	-0.964	-0.974	10.306	-0.541	-0.541	0.000	0.000	0.000	0.000
247	A	286	ASN	0	-0.010	-0.007	13.358	0.014	0.014	0.000	0.000	0.000	0.000
248	A	287	LYS	1	0.918	0.978	7.840	0.681	0.681	0.000	0.000	0.000	0.000
249	A	288	LEU	0	0.007	-0.003	13.298	0.011	0.011	0.000	0.000	0.000	0.000
250	A	289	TRP	0	0.043	0.024	7.545	-0.058	-0.058	0.000	0.000	0.000	0.000
251	A	290	ILE	0	-0.009	-0.030	12.980	0.070	0.070	0.000	0.000	0.000	0.000
252	A	291	ALA	0	0.006	0.004	13.734	-0.053	-0.053	0.000	0.000	0.000	0.000
253	A	292	THR	0	-0.030	-0.027	14.331	0.055	0.055	0.000	0.000	0.000	0.000
254	A	293	GLU	-1	-0.933	-0.985	16.767	-0.186	-0.186	0.000	0.000	0.000	0.000
255	A	294	LEU	0	0.009	-0.001	17.809	0.009	0.009	0.000	0.000	0.000	0.000
256	A	295	ASN	0	-0.077	-0.042	13.242	0.006	0.006	0.000	0.000	0.000	0.000
257	A	296	GLY	0	0.073	0.048	12.072	-0.082	-0.082	0.000	0.000	0.000	0.000
258	A	297	ILE	0	0.012	0.027	9.357	0.070	0.070	0.000	0.000	0.000	0.000
259	A	298	MET	0	-0.040	-0.013	9.758	-0.074	-0.074	0.000	0.000	0.000	0.000
260	A	299	ILE	0	-0.011	-0.011	6.659	0.037	0.037	0.000	0.000	0.000	0.000
261	A	300	LEU	0	-0.016	-0.002	10.445	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	301	ASP	-1	-0.849	-0.943	9.999	-0.454	-0.454	0.000	0.000	0.000	0.000
263	A	302	LEU	0	-0.005	-0.013	12.166	0.036	0.036	0.000	0.000	0.000	0.000
264	A	303	GLN	0	-0.056	-0.019	14.159	0.037	0.037	0.000	0.000	0.000	0.000
265	A	304	GLN	0	-0.039	0.003	12.998	0.038	0.038	0.000	0.000	0.000	0.000
266	A	305	ASN	0	-0.023	-0.011	15.700	0.012	0.012	0.000	0.000	0.000	0.000
267	A	315	PHE	0	-0.049	-0.043	11.618	0.029	0.029	0.000	0.000	0.000	0.000
268	A	316	GLU	-1	-0.903	-0.933	4.355	-1.646	-1.405	-0.001	-0.021	-0.219	0.000
269	A	317	PHE	0	-0.045	-0.037	6.740	0.111	0.111	0.000	0.000	0.000	0.000
270	A	318	ILE	0	0.021	0.031	4.809	-0.361	-0.361	0.000	0.000	0.000	0.000
271	A	319	ARG	1	0.951	0.974	7.140	0.683	0.683	0.000	0.000	0.000	0.000
272	A	320	GLU	-1	-0.936	-0.943	9.897	-0.293	-0.293	0.000	0.000	0.000	0.000
273	A	321	GLY	0	0.046	0.022	10.760	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	322	ASP	-1	-0.953	-0.972	11.747	-0.065	-0.065	0.000	0.000	0.000	0.000
275	A	323	ASN	0	-0.002	-0.029	7.879	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	324	ASN	0	0.024	-0.002	7.248	-0.221	-0.221	0.000	0.000	0.000	0.000
277	A	325	TYR	0	-0.018	0.023	3.068	-0.402	0.232	0.028	-0.157	-0.505	-0.001
278	A	326	SER	0	-0.002	0.021	5.161	-0.594	-0.530	-0.001	-0.004	-0.059	0.000
279	A	327	LEU	0	-0.007	-0.019	7.924	0.095	0.095	0.000	0.000	0.000	0.000
280	A	328	SER	0	-0.071	-0.050	11.248	0.045	0.045	0.000	0.000	0.000	0.000
281	A	329	ASN	0	0.026	-0.016	14.479	0.043	0.043	0.000	0.000	0.000	0.000
282	A	330	ALA	0	0.026	0.026	14.827	-0.046	-0.046	0.000	0.000	0.000	0.000
283	A	331	SER	0	-0.021	0.007	16.068	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	332	ALA	0	0.023	0.015	14.300	0.009	0.009	0.000	0.000	0.000	0.000
285	A	333	ARG	1	0.860	0.929	16.430	0.209	0.209	0.000	0.000	0.000	0.000
286	A	334	TYR	0	-0.023	-0.015	18.312	0.008	0.008	0.000	0.000	0.000	0.000
287	A	335	ILE	0	0.022	0.018	13.176	-0.030	-0.030	0.000	0.000	0.000	0.000
288	A	336	PHE	0	-0.010	-0.010	16.401	0.031	0.031	0.000	0.000	0.000	0.000
289	A	337	GLN	0	0.023	0.016	14.584	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	338	ASP	-1	-0.798	-0.874	17.413	-0.164	-0.164	0.000	0.000	0.000	0.000
291	A	339	SER	0	-0.031	-0.031	19.599	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	340	PHE	0	-0.031	-0.026	19.380	0.009	0.009	0.000	0.000	0.000	0.000
293	A	341	ASN	0	0.000	-0.017	15.783	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	342	ASN	0	-0.020	-0.003	14.437	-0.066	-0.066	0.000	0.000	0.000	0.000
295	A	343	ILE	0	0.001	0.014	10.209	0.029	0.029	0.000	0.000	0.000	0.000
296	A	344	TRP	0	-0.020	-0.014	13.319	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	345	ILE	0	-0.004	-0.016	11.252	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	346	GLY	0	0.000	0.008	15.309	0.031	0.031	0.000	0.000	0.000	0.000
299	A	347	THR	0	0.049	0.025	16.530	-0.036	-0.036	0.000	0.000	0.000	0.000
300	A	348	TRP	0	-0.031	-0.018	18.286	0.026	0.026	0.000	0.000	0.000	0.000
301	A	349	GLY	0	0.033	-0.003	21.287	0.006	0.006	0.000	0.000	0.000	0.000
302	A	350	GLY	0	-0.036	-0.008	18.484	0.017	0.017	0.000	0.000	0.000	0.000
303	A	351	GLY	0	0.016	0.029	18.076	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	352	ILE	0	-0.025	-0.007	17.218	-0.022	-0.022	0.000	0.000	0.000	0.000
305	A	353	ASN	0	-0.022	-0.022	12.310	-0.034	-0.034	0.000	0.000	0.000	0.000
306	A	354	PHE	0	0.026	0.001	13.020	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	355	ILE	0	0.002	0.006	7.673	-0.031	-0.031	0.000	0.000	0.000	0.000
308	A	356	SER	0	0.011	0.000	10.948	0.048	0.048	0.000	0.000	0.000	0.000
309	A	357	ASN	0	-0.052	-0.048	11.084	-0.057	-0.057	0.000	0.000	0.000	0.000
310	A	358	ALA	0	-0.009	0.014	12.316	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	359	PRO	0	-0.016	-0.007	7.700	-0.025	-0.025	0.000	0.000	0.000	0.000
312	A	360	PRO	0	0.022	0.014	7.300	0.012	0.012	0.000	0.000	0.000	0.000
313	A	361	THR	0	0.012	-0.004	9.855	0.085	0.085	0.000	0.000	0.000	0.000
314	A	362	PHE	0	-0.056	-0.016	11.923	0.027	0.027	0.000	0.000	0.000	0.000
315	A	363	HIS	0	0.042	0.027	6.987	0.556	0.556	0.000	0.000	0.000	0.000
316	A	364	THR	0	0.036	0.010	8.864	-0.378	-0.378	0.000	0.000	0.000	0.000
317	A	365	TRP	0	0.030	0.045	7.436	0.203	0.203	0.000	0.000	0.000	0.000
318	A	366	SER	0	0.110	0.008	9.775	-0.154	-0.154	0.000	0.000	0.000	0.000
319	A	367	TYR	0	-0.111	-0.068	7.048	-0.123	-0.123	0.000	0.000	0.000	0.000
320	A	368	SER	0	0.080	0.084	10.477	-0.103	-0.103	0.000	0.000	0.000	0.000
321	A	369	PRO	0	0.044	0.031	13.491	0.012	0.012	0.000	0.000	0.000	0.000
322	A	370	THR	0	-0.009	-0.028	16.101	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	371	GLN	0	0.007	0.005	12.837	0.018	0.018	0.000	0.000	0.000	0.000
324	A	372	MET	0	-0.084	0.014	12.495	0.042	0.042	0.000	0.000	0.000	0.000
325	A	373	ASN	0	0.081	0.006	5.356	-0.320	-0.320	0.000	0.000	0.000	0.000
326	A	374	GLU	-1	-0.907	-0.954	6.200	0.059	0.059	0.000	0.000	0.000	0.000
327	A	375	SER	0	-0.019	-0.032	6.156	0.076	0.076	0.000	0.000	0.000	0.000
328	A	376	SER	0	-0.122	-0.082	8.187	0.138	0.138	0.000	0.000	0.000	0.000
329	A	377	LEU	0	-0.018	0.019	10.527	-0.071	-0.071	0.000	0.000	0.000	0.000
330	A	378	SER	0	-0.062	-0.026	13.623	-0.053	-0.053	0.000	0.000	0.000	0.000
331	A	379	ASN	0	-0.039	-0.037	16.791	-0.039	-0.039	0.000	0.000	0.000	0.000
332	A	380	LYS	1	1.025	1.007	16.618	-0.196	-0.196	0.000	0.000	0.000	0.000
333	A	381	VAL	0	-0.055	0.010	17.524	0.030	0.030	0.000	0.000	0.000	0.000
334	A	382	VAL	0	-0.014	0.005	16.284	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	383	SER	0	0.012	-0.012	19.538	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	384	SER	0	-0.028	-0.021	21.929	-0.021	-0.021	0.000	0.000	0.000	0.000
337	A	385	VAL	0	0.020	0.017	17.899	0.027	0.027	0.000	0.000	0.000	0.000
338	A	386	CYS	0	-0.037	-0.005	20.899	-0.027	-0.027	0.000	0.000	0.000	0.000
339	A	387	ASP	-1	-0.868	-0.921	20.608	0.271	0.271	0.000	0.000	0.000	0.000
340	A	388	ASP	-1	-0.776	-0.910	21.998	0.189	0.189	0.000	0.000	0.000	0.000
341	A	389	GLY	0	0.041	0.019	22.776	0.010	0.010	0.000	0.000	0.000	0.000
342	A	390	GLN	0	-0.138	-0.093	23.371	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	391	GLY	0	0.023	0.026	19.686	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	392	LYS	1	0.902	0.973	17.524	-0.153	-0.153	0.000	0.000	0.000	0.000
345	A	393	LEU	0	0.045	0.025	15.043	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	394	TRP	0	-0.100	-0.056	17.717	0.005	0.005	0.000	0.000	0.000	0.000
347	A	395	ILE	0	0.014	0.002	14.610	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	396	GLY	0	-0.011	-0.008	18.754	-0.016	-0.016	0.000	0.000	0.000	0.000
349	A	397	THR	0	-0.050	-0.044	18.302	0.020	0.020	0.000	0.000	0.000	0.000
350	A	398	ASP	-1	-0.851	-0.923	21.301	0.153	0.153	0.000	0.000	0.000	0.000
351	A	399	GLY	0	0.047	0.016	23.193	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	400	GLY	0	-0.016	-0.004	20.734	-0.017	-0.017	0.000	0.000	0.000	0.000
353	A	401	GLY	0	0.045	0.018	21.579	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	402	ILE	0	-0.012	-0.001	20.618	0.011	0.011	0.000	0.000	0.000	0.000
355	A	403	ASN	0	-0.061	-0.040	15.547	0.034	0.034	0.000	0.000	0.000	0.000
356	A	404	VAL	0	0.049	0.016	17.250	0.024	0.024	0.000	0.000	0.000	0.000
357	A	405	PHE	0	-0.036	-0.021	9.675	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	406	GLU	-1	-0.874	-0.943	13.300	0.196	0.196	0.000	0.000	0.000	0.000
359	A	407	ASN	0	-0.001	0.003	11.298	0.037	0.037	0.000	0.000	0.000	0.000
360	A	408	GLY	0	0.012	0.007	8.199	0.045	0.045	0.000	0.000	0.000	0.000
361	A	409	LYS	1	0.929	0.975	7.339	-0.065	-0.065	0.000	0.000	0.000	0.000
362	A	410	ARG	1	0.972	0.994	10.096	-0.325	-0.325	0.000	0.000	0.000	0.000
363	A	411	VAL	0	0.002	-0.012	12.903	-0.051	-0.051	0.000	0.000	0.000	0.000
364	A	412	ALA	0	-0.034	-0.017	15.914	-0.042	-0.042	0.000	0.000	0.000	0.000
365	A	413	ILE	0	-0.015	0.005	16.922	0.033	0.033	0.000	0.000	0.000	0.000
366	A	414	TYR	0	-0.012	-0.003	19.912	-0.023	-0.023	0.000	0.000	0.000	0.000
367	A	415	ASN	0	0.148	0.111	23.597	0.007	0.007	0.000	0.000	0.000	0.000
368	A	416	LYS	1	0.647	0.792	21.990	-0.161	-0.161	0.000	0.000	0.000	0.000
369	A	417	GLU	-1	-0.780	-0.865	25.609	0.079	0.079	0.000	0.000	0.000	0.000
370	A	418	ASN	0	0.028	0.040	28.986	-0.012	-0.012	0.000	0.000	0.000	0.000
371	A	419	ARG	1	0.808	0.859	31.430	-0.075	-0.075	0.000	0.000	0.000	0.000
372	A	420	GLU	-1	-0.884	-0.970	26.553	0.139	0.139	0.000	0.000	0.000	0.000
373	A	421	LEU	0	-0.034	-0.015	26.094	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	422	LEU	0	-0.021	0.011	29.982	0.003	0.003	0.000	0.000	0.000	0.000
375	A	423	SER	0	0.070	0.019	30.597	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	424	ASN	0	-0.053	-0.013	25.040	0.000	0.000	0.000	0.000	0.000	0.000
377	A	425	SER	0	0.005	-0.005	25.435	0.007	0.007	0.000	0.000	0.000	0.000
378	A	426	VAL	0	-0.043	-0.015	24.045	-0.010	-0.010	0.000	0.000	0.000	0.000
379	A	427	LEU	0	0.021	0.000	25.015	0.017	0.017	0.000	0.000	0.000	0.000
380	A	428	CYS	0	-0.051	0.017	27.182	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	429	SER	0	0.040	-0.004	24.921	0.004	0.004	0.000	0.000	0.000	0.000
382	A	430	LEU	0	-0.013	0.001	27.271	0.003	0.003	0.000	0.000	0.000	0.000
383	A	431	LYS	1	0.974	0.997	26.361	-0.149	-0.149	0.000	0.000	0.000	0.000
384	A	432	ASP	-1	-0.779	-0.851	28.620	0.106	0.106	0.000	0.000	0.000	0.000
385	A	433	SER	0	-0.102	-0.110	31.567	0.002	0.002	0.000	0.000	0.000	0.000
386	A	434	GLU	-1	-1.002	-1.003	33.931	0.076	0.076	0.000	0.000	0.000	0.000
387	A	435	GLY	0	-0.021	0.008	30.095	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	436	ASN	0	-0.115	-0.089	29.183	0.004	0.004	0.000	0.000	0.000	0.000
389	A	437	LEU	0	-0.016	-0.009	24.739	0.005	0.005	0.000	0.000	0.000	0.000
390	A	438	TRP	0	-0.043	-0.012	28.937	-0.009	-0.009	0.000	0.000	0.000	0.000
391	A	439	PHE	0	0.035	0.010	23.720	0.009	0.009	0.000	0.000	0.000	0.000
392	A	440	GLY	0	0.021	0.028	28.883	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	441	THR	0	-0.066	-0.033	28.551	0.011	0.011	0.000	0.000	0.000	0.000
394	A	442	TYR	0	0.054	0.029	30.436	-0.007	-0.007	0.000	0.000	0.000	0.000
395	A	443	LEU	0	-0.006	-0.015	32.285	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	444	GLY	0	0.029	0.012	33.699	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	445	ASN	0	-0.073	-0.042	34.438	0.004	0.004	0.000	0.000	0.000	0.000
398	A	446	ILE	0	0.027	0.036	32.776	0.008	0.008	0.000	0.000	0.000	0.000
399	A	447	SER	0	-0.018	-0.029	29.757	-0.010	-0.010	0.000	0.000	0.000	0.000
400	A	448	TYR	0	-0.004	0.005	30.294	0.008	0.008	0.000	0.000	0.000	0.000
401	A	449	TYR	0	0.027	-0.008	26.762	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	450	ASN	0	0.016	0.013	29.790	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	451	THR	0	0.039	0.015	27.259	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	452	ARG	1	0.889	0.954	29.883	-0.072	-0.072	0.000	0.000	0.000	0.000
405	A	453	LEU	0	0.001	-0.012	28.095	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	454	LYS	1	0.944	0.982	29.281	-0.065	-0.065	0.000	0.000	0.000	0.000
407	A	455	LYS	1	0.934	0.965	26.351	-0.135	-0.135	0.000	0.000	0.000	0.000
408	A	456	PHE	0	-0.090	-0.022	31.468	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	457	GLN	0	0.053	0.020	33.536	0.000	0.000	0.000	0.000	0.000	0.000
410	A	458	ILE	0	-0.071	-0.036	35.338	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	459	ILE	0	0.001	-0.009	37.744	0.003	0.003	0.000	0.000	0.000	0.000
412	A	460	GLU	-1	-0.868	-0.928	39.520	0.082	0.082	0.000	0.000	0.000	0.000
413	A	461	LEU	0	-0.042	-0.009	42.217	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	462	GLU	-1	-0.845	-0.941	44.867	0.049	0.049	0.000	0.000	0.000	0.000
415	A	463	LYS	1	0.941	0.971	46.360	-0.044	-0.044	0.000	0.000	0.000	0.000
416	A	464	ASN	0	-0.047	-0.026	42.578	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	465	GLU	-1	-0.940	-0.959	42.444	0.061	0.061	0.000	0.000	0.000	0.000
418	A	466	LEU	0	-0.068	-0.029	37.671	0.003	0.003	0.000	0.000	0.000	0.000
419	A	467	LEU	0	-0.019	-0.010	38.738	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	468	ASP	-1	-0.802	-0.895	34.524	0.117	0.117	0.000	0.000	0.000	0.000
421	A	469	VAL	0	-0.004	-0.004	33.597	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	470	ARG	1	0.829	0.877	31.866	-0.116	-0.116	0.000	0.000	0.000	0.000
423	A	471	VAL	0	-0.017	0.007	31.725	0.007	0.007	0.000	0.000	0.000	0.000
424	A	472	PHE	0	0.010	0.016	30.736	-0.009	-0.009	0.000	0.000	0.000	0.000
425	A	473	TYR	0	-0.001	-0.003	32.804	0.007	0.007	0.000	0.000	0.000	0.000
426	A	474	GLU	-1	-0.742	-0.845	34.570	0.095	0.095	0.000	0.000	0.000	0.000
427	A	475	ASP	-1	-0.845	-0.931	36.279	0.079	0.079	0.000	0.000	0.000	0.000
428	A	476	LYS	1	0.883	0.925	39.056	-0.078	-0.078	0.000	0.000	0.000	0.000
429	A	477	ASN	0	-0.066	-0.027	40.695	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	478	LYS	1	0.953	1.002	38.084	-0.083	-0.083	0.000	0.000	0.000	0.000
431	A	479	LYS	1	0.995	1.000	40.512	-0.066	-0.066	0.000	0.000	0.000	0.000
432	A	480	ILE	0	0.017	0.012	35.507	0.004	0.004	0.000	0.000	0.000	0.000
433	A	481	TRP	0	-0.059	-0.022	38.133	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	482	ILE	0	0.043	0.002	36.239	0.008	0.008	0.000	0.000	0.000	0.000
435	A	483	GLY	0	-0.005	-0.011	36.532	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	484	THR	0	0.017	0.000	36.622	0.006	0.006	0.000	0.000	0.000	0.000
437	A	485	HIS	0	0.022	0.015	38.760	0.003	0.003	0.000	0.000	0.000	0.000
438	A	486	ALA	0	-0.001	-0.014	40.137	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	487	GLY	0	0.038	0.031	42.308	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	488	VAL	0	-0.059	-0.030	40.884	0.004	0.004	0.000	0.000	0.000	0.000
441	A	489	PHE	0	0.049	0.021	41.181	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	490	VAL	0	-0.038	-0.012	41.232	0.004	0.004	0.000	0.000	0.000	0.000
443	A	491	ILE	0	0.016	0.006	39.201	-0.005	-0.005	0.000	0.000	0.000	0.000
444	A	492	ASP	-1	-0.943	-0.979	41.339	0.066	0.066	0.000	0.000	0.000	0.000
445	A	493	LEU	0	0.003	0.026	36.599	0.001	0.001	0.000	0.000	0.000	0.000
446	A	494	ALA	0	0.015	-0.001	40.833	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	495	SER	0	-0.057	-0.022	43.137	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	496	LYS	1	0.950	0.955	43.714	-0.048	-0.048	0.000	0.000	0.000	0.000
449	A	497	LYS	1	1.028	1.002	40.809	-0.069	-0.069	0.000	0.000	0.000	0.000
450	A	498	VAL	0	0.043	0.021	42.699	0.003	0.003	0.000	0.000	0.000	0.000
451	A	499	ILE	0	-0.074	-0.029	45.078	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	500	HIS	0	-0.002	0.010	46.115	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	501	HIS	1	0.917	0.948	45.058	-0.062	-0.062	0.000	0.000	0.000	0.000
454	A	502	TYR	0	-0.026	0.002	45.649	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	503	ASP	-1	-0.782	-0.888	46.307	0.059	0.059	0.000	0.000	0.000	0.000
456	A	504	THR	0	-0.012	-0.016	48.312	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	505	SER	0	-0.099	-0.054	50.538	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	506	ASN	0	-0.012	-0.022	50.769	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	507	SER	0	-0.016	-0.009	49.017	0.000	0.000	0.000	0.000	0.000	0.000
460	A	508	GLN	0	0.022	0.008	51.540	0.000	0.000	0.000	0.000	0.000	0.000
461	A	509	LEU	0	-0.042	-0.019	44.117	0.001	0.001	0.000	0.000	0.000	0.000
462	A	510	LEU	0	-0.028	-0.014	46.545	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	511	GLU	-1	-0.901	-0.954	43.785	0.070	0.070	0.000	0.000	0.000	0.000
464	A	512	ASN	0	0.052	0.011	44.391	0.002	0.002	0.000	0.000	0.000	0.000
465	A	513	PHE	0	0.003	0.012	39.841	0.004	0.004	0.000	0.000	0.000	0.000
466	A	514	VAL	0	-0.011	0.004	37.891	0.003	0.003	0.000	0.000	0.000	0.000
467	A	515	ARG	1	0.897	0.948	33.678	-0.109	-0.109	0.000	0.000	0.000	0.000
468	A	516	SER	0	0.022	0.003	33.398	0.008	0.008	0.000	0.000	0.000	0.000
469	A	517	ILE	0	-0.002	0.002	35.156	-0.008	-0.008	0.000	0.000	0.000	0.000
470	A	518	ALA	0	0.032	0.022	35.331	0.006	0.006	0.000	0.000	0.000	0.000
471	A	519	GLN	0	0.011	0.006	37.114	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	520	ASP	-1	-0.784	-0.880	38.752	0.074	0.074	0.000	0.000	0.000	0.000
473	A	521	SER	0	-0.094	-0.043	40.677	0.000	0.000	0.000	0.000	0.000	0.000
474	A	522	GLU	-1	-0.872	-0.936	41.886	0.053	0.053	0.000	0.000	0.000	0.000
475	A	523	GLY	0	-0.023	-0.017	43.102	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	524	ARG	1	0.805	0.897	44.140	-0.062	-0.062	0.000	0.000	0.000	0.000
477	A	525	PHE	0	0.018	-0.008	40.485	0.004	0.004	0.000	0.000	0.000	0.000
478	A	526	TRP	0	-0.051	-0.015	39.652	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	527	ILE	0	0.051	0.016	39.451	0.006	0.006	0.000	0.000	0.000	0.000
480	A	528	GLY	0	0.009	-0.004	38.444	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	529	THR	0	0.016	0.010	38.919	0.002	0.002	0.000	0.000	0.000	0.000
482	A	530	PHE	0	-0.076	-0.057	35.120	0.005	0.005	0.000	0.000	0.000	0.000
483	A	531	GLY	0	0.015	0.008	39.004	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	532	GLY	0	0.085	0.048	41.174	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	533	GLY	0	-0.026	0.008	41.354	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	534	VAL	0	-0.030	-0.029	40.302	0.003	0.003	0.000	0.000	0.000	0.000
487	A	535	GLY	0	0.018	0.018	42.240	-0.005	-0.005	0.000	0.000	0.000	0.000
488	A	536	ILE	0	-0.072	-0.030	43.559	0.003	0.003	0.000	0.000	0.000	0.000
489	A	537	TYR	0	0.059	0.024	44.922	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	538	THR	0	0.021	0.000	46.523	0.003	0.003	0.000	0.000	0.000	0.000
491	A	539	PRO	0	0.011	-0.019	46.474	0.000	0.000	0.000	0.000	0.000	0.000
492	A	540	ASP	-1	-0.889	-0.933	47.818	0.052	0.052	0.000	0.000	0.000	0.000
493	A	541	MET	0	-0.094	-0.029	45.964	0.000	0.000	0.000	0.000	0.000	0.000
494	A	542	GLN	0	-0.009	0.022	49.756	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	543	LEU	0	-0.029	-0.014	49.146	0.002	0.002	0.000	0.000	0.000	0.000
496	A	544	VAL	0	-0.030	-0.016	48.929	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	545	ARG	1	0.948	0.970	48.367	-0.055	-0.055	0.000	0.000	0.000	0.000
498	A	546	LYS	1	0.962	0.989	46.804	-0.051	-0.051	0.000	0.000	0.000	0.000
499	A	547	PHE	0	-0.028	-0.019	43.779	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	548	ASN	0	0.053	0.033	44.411	0.005	0.005	0.000	0.000	0.000	0.000
501	A	549	GLN	0	0.024	0.010	42.338	0.001	0.001	0.000	0.000	0.000	0.000
502	A	550	TYR	0	-0.050	-0.045	45.444	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	551	GLU	-1	-0.926	-0.948	48.449	0.050	0.050	0.000	0.000	0.000	0.000
504	A	552	GLY	0	-0.017	-0.016	47.975	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	553	PHE	0	-0.071	-0.022	39.903	0.002	0.002	0.000	0.000	0.000	0.000
506	A	554	CYS	0	-0.031	-0.004	38.355	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	555	SER	0	0.028	0.015	37.971	0.002	0.002	0.000	0.000	0.000	0.000
508	A	556	ASN	0	0.152	0.054	40.166	0.000	0.000	0.000	0.000	0.000	0.000
509	A	557	THR	0	-0.076	-0.021	35.553	0.000	0.000	0.000	0.000	0.000	0.000
510	A	558	ILE	0	-0.031	-0.003	35.675	0.004	0.004	0.000	0.000	0.000	0.000
511	A	559	ASN	0	-0.044	-0.061	30.693	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	560	GLN	0	0.018	0.006	28.065	0.019	0.019	0.000	0.000	0.000	0.000
513	A	561	ILE	0	-0.017	0.012	32.191	-0.005	-0.005	0.000	0.000	0.000	0.000
514	A	562	TYR	0	-0.032	-0.008	28.525	0.007	0.007	0.000	0.000	0.000	0.000
515	A	563	ARG	1	0.956	0.989	32.947	-0.103	-0.103	0.000	0.000	0.000	0.000
516	A	564	SER	0	-0.008	-0.011	31.934	0.004	0.004	0.000	0.000	0.000	0.000
517	A	565	SER	0	-0.038	-0.044	31.204	-0.010	-0.010	0.000	0.000	0.000	0.000
518	A	566	LYS	1	0.921	0.963	33.381	-0.079	-0.079	0.000	0.000	0.000	0.000
519	A	567	GLY	0	-0.026	-0.025	35.862	-0.006	-0.006	0.000	0.000	0.000	0.000
520	A	568	GLN	0	-0.033	-0.010	35.741	-0.006	-0.006	0.000	0.000	0.000	0.000
521	A	569	MET	0	-0.004	0.014	35.996	0.007	0.007	0.000	0.000	0.000	0.000
522	A	570	TRP	0	0.018	-0.013	32.775	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	571	LEU	0	0.010	-0.006	34.064	0.005	0.005	0.000	0.000	0.000	0.000
524	A	572	ALA	0	0.002	0.006	30.530	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	573	THR	0	0.000	-0.027	32.532	-0.003	-0.003	0.000	0.000	0.000	0.000
526	A	574	GLY	0	0.040	0.012	33.455	0.006	0.006	0.000	0.000	0.000	0.000
527	A	575	GLU	-1	-0.976	-1.008	34.607	0.082	0.082	0.000	0.000	0.000	0.000
528	A	576	GLY	0	0.047	0.047	34.421	-0.008	-0.008	0.000	0.000	0.000	0.000
529	A	577	LEU	0	-0.029	0.038	30.520	0.005	0.005	0.000	0.000	0.000	0.000
530	A	578	VAL	0	-0.005	-0.009	33.759	-0.006	-0.006	0.000	0.000	0.000	0.000
531	A	579	CYS	0	-0.009	0.004	35.887	0.004	0.004	0.000	0.000	0.000	0.000
532	A	580	PHE	0	0.021	0.019	37.625	-0.006	-0.006	0.000	0.000	0.000	0.000
533	A	581	PRO	0	0.004	0.000	39.958	0.001	0.001	0.000	0.000	0.000	0.000
534	A	582	SER	0	0.009	-0.002	40.979	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	583	ALA	0	0.009	0.014	42.814	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	584	ARG	1	0.958	0.965	44.564	-0.049	-0.049	0.000	0.000	0.000	0.000
537	A	585	ASN	0	-0.085	-0.048	47.102	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	586	PHE	0	0.000	0.001	45.904	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	587	ASP	-1	-0.829	-0.899	46.109	0.052	0.052	0.000	0.000	0.000	0.000
540	A	588	TYR	0	-0.045	-0.048	41.490	0.003	0.003	0.000	0.000	0.000	0.000
541	A	589	GLN	0	-0.016	-0.001	39.245	-0.003	-0.003	0.000	0.000	0.000	0.000
542	A	590	VAL	0	0.025	-0.004	37.961	0.005	0.005	0.000	0.000	0.000	0.000
543	A	591	PHE	0	-0.009	0.015	34.339	-0.003	-0.003	0.000	0.000	0.000	0.000
544	A	592	GLN	0	-0.016	-0.050	34.952	0.003	0.003	0.000	0.000	0.000	0.000
545	A	593	ARG	1	0.997	0.988	32.147	-0.092	-0.092	0.000	0.000	0.000	0.000
546	A	594	LYS	1	0.931	0.957	35.115	-0.058	-0.058	0.000	0.000	0.000	0.000
547	A	595	GLU	-1	-0.884	-0.917	36.266	0.067	0.067	0.000	0.000	0.000	0.000
548	A	596	GLY	0	0.006	0.006	32.879	0.002	0.002	0.000	0.000	0.000	0.000
549	A	597	LEU	0	-0.027	-0.002	28.768	0.008	0.008	0.000	0.000	0.000	0.000
550	A	598	PRO	0	-0.039	0.010	27.993	-0.004	-0.004	0.000	0.000	0.000	0.000
551	A	599	ASN	0	0.058	-0.008	27.813	0.014	0.014	0.000	0.000	0.000	0.000
552	A	600	THR	0	0.036	0.000	29.660	0.003	0.003	0.000	0.000	0.000	0.000
553	A	601	HIS	0	-0.017	-0.003	29.983	0.001	0.001	0.000	0.000	0.000	0.000
554	A	602	ILE	0	-0.003	0.005	28.562	0.013	0.013	0.000	0.000	0.000	0.000
555	A	603	ARG	1	0.853	0.940	25.756	-0.179	-0.179	0.000	0.000	0.000	0.000
556	A	604	ALA	0	0.039	0.035	24.497	-0.006	-0.006	0.000	0.000	0.000	0.000
557	A	605	ILE	0	-0.037	-0.019	26.077	0.001	0.001	0.000	0.000	0.000	0.000
558	A	606	SER	0	0.028	0.017	23.055	-0.004	-0.004	0.000	0.000	0.000	0.000
559	A	607	GLU	-1	-0.711	-0.830	25.238	0.115	0.115	0.000	0.000	0.000	0.000
560	A	608	ASP	-1	-0.751	-0.873	23.102	0.167	0.167	0.000	0.000	0.000	0.000
561	A	609	LYS	1	0.940	0.969	23.567	-0.119	-0.119	0.000	0.000	0.000	0.000
562	A	610	ASN	0	-0.100	-0.039	25.284	-0.019	-0.019	0.000	0.000	0.000	0.000
563	A	611	GLY	0	0.039	0.013	27.935	0.002	0.002	0.000	0.000	0.000	0.000
564	A	612	ASN	0	-0.044	-0.028	25.833	-0.009	-0.009	0.000	0.000	0.000	0.000
565	A	613	ILE	0	0.015	0.028	26.861	0.010	0.010	0.000	0.000	0.000	0.000
566	A	614	TRP	0	0.023	0.005	20.471	0.001	0.001	0.000	0.000	0.000	0.000
567	A	615	ALA	0	0.008	-0.024	24.718	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	616	SER	0	0.046	0.054	22.319	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	617	THR	0	0.064	0.018	23.750	-0.016	-0.016	0.000	0.000	0.000	0.000
570	A	618	ASN	0	0.009	-0.015	24.279	0.024	0.024	0.000	0.000	0.000	0.000
571	A	619	THR	0	-0.018	-0.013	23.639	-0.003	-0.003	0.000	0.000	0.000	0.000
572	A	620	GLY	0	0.037	0.017	21.024	0.013	0.013	0.000	0.000	0.000	0.000
573	A	621	ILE	0	-0.028	0.018	17.946	0.007	0.007	0.000	0.000	0.000	0.000
574	A	622	SER	0	0.003	-0.003	21.941	-0.010	-0.010	0.000	0.000	0.000	0.000
575	A	623	CYS	0	-0.063	-0.021	23.561	0.005	0.005	0.000	0.000	0.000	0.000
576	A	624	TYR	0	0.020	0.012	25.576	-0.016	-0.016	0.000	0.000	0.000	0.000
577	A	625	ILE	0	0.041	0.015	25.873	0.000	0.000	0.000	0.000	0.000	0.000
578	A	626	THR	0	0.004	-0.008	29.591	-0.008	-0.008	0.000	0.000	0.000	0.000
579	A	627	SER	0	-0.078	-0.045	31.050	-0.004	-0.004	0.000	0.000	0.000	0.000
580	A	628	LYS	1	0.989	0.986	30.154	-0.065	-0.065	0.000	0.000	0.000	0.000
581	A	629	LYS	1	0.887	0.967	33.465	-0.065	-0.065	0.000	0.000	0.000	0.000
582	A	630	CYS	0	0.009	0.005	31.391	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	631	PHE	0	0.013	0.003	28.557	0.007	0.007	0.000	0.000	0.000	0.000
584	A	632	TYR	0	0.008	0.032	23.787	-0.007	-0.007	0.000	0.000	0.000	0.000
585	A	633	THR	0	-0.004	-0.007	24.621	0.007	0.007	0.000	0.000	0.000	0.000
586	A	634	TYR	0	0.032	0.010	19.022	-0.011	-0.011	0.000	0.000	0.000	0.000
587	A	635	ASP	-1	-0.843	-0.933	19.671	0.169	0.169	0.000	0.000	0.000	0.000
588	A	636	HIS	0	-0.033	-0.011	14.088	-0.021	-0.021	0.000	0.000	0.000	0.000
589	A	637	SER	0	0.018	0.016	15.720	0.031	0.031	0.000	0.000	0.000	0.000
590	A	638	ASN	0	-0.010	-0.020	15.423	-0.011	-0.011	0.000	0.000	0.000	0.000
591	A	639	ASN	0	-0.031	-0.027	8.631	-0.068	-0.068	0.000	0.000	0.000	0.000
592	A	640	ILE	0	-0.026	0.001	12.212	0.142	0.142	0.000	0.000	0.000	0.000
593	A	641	PRO	0	-0.005	-0.031	13.499	-0.048	-0.048	0.000	0.000	0.000	0.000
594	A	642	GLN	0	0.011	0.022	15.388	-0.035	-0.035	0.000	0.000	0.000	0.000
595	A	643	GLY	0	0.007	0.005	17.965	-0.029	-0.029	0.000	0.000	0.000	0.000
596	A	644	SER	0	-0.056	-0.023	20.571	-0.005	-0.005	0.000	0.000	0.000	0.000
597	A	645	PHE	0	0.013	-0.020	17.687	0.015	0.015	0.000	0.000	0.000	0.000
598	A	646	ILE	0	-0.022	-0.011	22.627	-0.029	-0.029	0.000	0.000	0.000	0.000
599	A	647	SER	0	-0.055	-0.042	24.581	0.009	0.009	0.000	0.000	0.000	0.000
600	A	648	GLY	0	-0.017	-0.009	27.548	-0.004	-0.004	0.000	0.000	0.000	0.000
601	A	649	CYS	0	-0.111	0.003	21.708	0.011	0.011	0.000	0.000	0.000	0.000
602	A	650	VAL	0	-0.001	-0.006	21.761	0.027	0.027	0.000	0.000	0.000	0.000
603	A	651	THR	0	-0.009	-0.002	19.756	-0.032	-0.032	0.000	0.000	0.000	0.000
604	A	652	LYS	1	0.844	0.916	20.409	-0.170	-0.170	0.000	0.000	0.000	0.000
605	A	653	ASP	-1	-0.820	-0.906	16.060	0.391	0.391	0.000	0.000	0.000	0.000
606	A	654	HIS	0	0.006	0.011	17.659	-0.025	-0.025	0.000	0.000	0.000	0.000
607	A	655	ASN	0	-0.040	-0.026	16.020	-0.058	-0.058	0.000	0.000	0.000	0.000
608	A	656	GLY	0	-0.061	-0.032	19.124	-0.011	-0.011	0.000	0.000	0.000	0.000
609	A	657	LEU	0	0.000	0.007	12.810	-0.004	-0.004	0.000	0.000	0.000	0.000
610	A	658	ILE	0	-0.010	0.002	16.971	-0.028	-0.028	0.000	0.000	0.000	0.000
611	A	659	TYR	0	-0.013	-0.018	13.426	0.090	0.090	0.000	0.000	0.000	0.000
612	A	660	PHE	0	0.005	0.000	17.789	-0.062	-0.062	0.000	0.000	0.000	0.000
613	A	661	GLY	0	0.047	0.002	17.822	0.061	0.061	0.000	0.000	0.000	0.000
614	A	662	SER	0	0.044	0.024	17.605	-0.043	-0.043	0.000	0.000	0.000	0.000
615	A	663	ILE	0	-0.070	-0.037	19.258	0.017	0.017	0.000	0.000	0.000	0.000
616	A	664	ASN	0	-0.004	-0.026	15.824	-0.049	-0.049	0.000	0.000	0.000	0.000
617	A	665	GLY	0	0.080	0.046	14.019	0.075	0.075	0.000	0.000	0.000	0.000
618	A	666	LEU	0	-0.071	-0.023	13.706	-0.078	-0.078	0.000	0.000	0.000	0.000
619	A	667	CYS	0	-0.030	-0.006	12.935	0.113	0.113	0.000	0.000	0.000	0.000
620	A	668	PHE	0	0.002	-0.008	8.737	-0.094	-0.094	0.000	0.000	0.000	0.000
621	A	669	PHE	0	0.047	0.011	12.423	0.092	0.092	0.000	0.000	0.000	0.000
622	A	670	ASN	0	0.073	0.016	14.312	-0.004	-0.004	0.000	0.000	0.000	0.000
623	A	671	PRO	0	-0.101	-0.009	16.371	-0.016	-0.016	0.000	0.000	0.000	0.000
624	A	672	ASP	-1	-0.847	-0.959	14.841	0.195	0.195	0.000	0.000	0.000	0.000
625	A	673	ILE	0	0.056	0.027	18.064	0.005	0.005	0.000	0.000	0.000	0.000
626	A	674	ALA	0	-0.093	-0.037	19.259	-0.016	-0.016	0.000	0.000	0.000	0.000
627	A	675	ILE	0	0.023	-0.011	17.130	-0.016	-0.016	0.000	0.000	0.000	0.000
628	A	676	ASN	0	-0.010	-0.028	20.448	-0.009	-0.009	0.000	0.000	0.000	0.000
629	A	677	SER	0	-0.057	-0.029	21.207	-0.012	-0.012	0.000	0.000	0.000	0.000
630	A	678	PRO	0	-0.055	-0.014	18.843	-0.014	-0.014	0.000	0.000	0.000	0.000
631	A	679	GLN	0	0.031	0.032	21.541	0.009	0.009	0.000	0.000	0.000	0.000
632	A	680	ILE	0	-0.018	-0.007	24.578	0.000	0.000	0.000	0.000	0.000	0.000
633	A	681	PRO	0	0.003	0.020	24.566	-0.006	-0.006	0.000	0.000	0.000	0.000
634	A	682	PRO	0	0.004	0.003	26.663	0.005	0.005	0.000	0.000	0.000	0.000
635	A	683	VAL	0	-0.006	-0.008	28.842	-0.003	-0.003	0.000	0.000	0.000	0.000
636	A	684	VAL	0	0.025	0.018	29.670	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	685	ILE	0	0.000	-0.016	32.137	0.002	0.002	0.000	0.000	0.000	0.000
638	A	686	THR	0	-0.016	-0.005	30.418	-0.001	-0.001	0.000	0.000	0.000	0.000
639	A	687	LYS	1	0.941	0.968	33.854	0.036	0.036	0.000	0.000	0.000	0.000
640	A	688	VAL	0	0.035	0.042	36.536	0.004	0.004	0.000	0.000	0.000	0.000
641	A	689	ARG	1	0.922	0.970	38.085	0.017	0.017	0.000	0.000	0.000	0.000
642	A	690	ILE	0	0.020	0.019	41.585	0.002	0.002	0.000	0.000	0.000	0.000
643	A	691	PRO	0	-0.065	-0.027	42.870	-0.001	-0.001	0.000	0.000	0.000	0.000
644	A	692	GLY	0	0.063	0.022	44.003	0.001	0.001	0.000	0.000	0.000	0.000
645	A	693	ARG	1	0.973	0.979	46.158	0.008	0.008	0.000	0.000	0.000	0.000
646	A	694	LEU	0	0.026	0.005	47.409	-0.001	-0.001	0.000	0.000	0.000	0.000
647	A	695	THR	0	-0.048	-0.038	49.498	-0.001	-0.001	0.000	0.000	0.000	0.000
648	A	696	SER	0	-0.004	0.020	49.419	0.000	0.000	0.000	0.000	0.000	0.000
649	A	697	ARG	1	0.875	0.914	50.181	0.015	0.015	0.000	0.000	0.000	0.000
650	A	698	GLU	-1	-0.916	-0.956	48.056	-0.020	-0.020	0.000	0.000	0.000	0.000
651	A	699	LYS	1	0.972	1.007	43.284	0.022	0.022	0.000	0.000	0.000	0.000
652	A	700	ASN	0	-0.005	0.000	40.462	-0.001	-0.001	0.000	0.000	0.000	0.000
653	A	701	GLU	-1	-0.909	-0.953	42.261	-0.017	-0.017	0.000	0.000	0.000	0.000
654	A	702	THR	0	0.057	0.016	42.461	0.000	0.000	0.000	0.000	0.000	0.000
655	A	703	ALA	0	-0.009	-0.013	40.507	0.001	0.001	0.000	0.000	0.000	0.000
656	A	704	ILE	0	-0.008	0.011	42.423	-0.001	-0.001	0.000	0.000	0.000	0.000
657	A	705	PRO	0	0.009	0.006	41.862	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	706	ILE	0	0.000	-0.020	38.957	0.002	0.002	0.000	0.000	0.000	0.000
659	A	707	SER	0	-0.005	0.008	41.715	-0.002	-0.002	0.000	0.000	0.000	0.000
660	A	708	GLU	-1	-0.882	-0.940	43.121	-0.029	-0.029	0.000	0.000	0.000	0.000
661	A	709	GLY	0	-0.015	-0.011	41.750	0.001	0.001	0.000	0.000	0.000	0.000
662	A	710	GLU	-1	-0.990	-1.012	42.754	-0.014	-0.014	0.000	0.000	0.000	0.000
663	A	711	ILE	0	-0.005	0.003	43.630	-0.002	-0.002	0.000	0.000	0.000	0.000
664	A	712	GLU	-1	-0.858	-0.929	46.472	-0.012	-0.012	0.000	0.000	0.000	0.000
665	A	713	LEU	0	-0.024	-0.003	46.210	-0.001	-0.001	0.000	0.000	0.000	0.000
666	A	714	THR	0	0.019	-0.019	50.246	0.001	0.001	0.000	0.000	0.000	0.000
667	A	715	HIS	0	0.002	-0.001	52.603	0.001	0.001	0.000	0.000	0.000	0.000
668	A	716	GLU	-1	-0.901	-0.954	53.537	-0.008	-0.008	0.000	0.000	0.000	0.000
669	A	717	GLN	0	-0.089	-0.021	48.747	0.000	0.000	0.000	0.000	0.000	0.000
670	A	718	ASN	0	0.081	0.042	49.224	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	719	SER	0	-0.028	-0.016	46.754	0.002	0.002	0.000	0.000	0.000	0.000
672	A	720	PHE	0	-0.001	-0.010	43.024	-0.002	-0.002	0.000	0.000	0.000	0.000
673	A	721	ASN	0	0.022	-0.012	36.932	0.005	0.005	0.000	0.000	0.000	0.000
674	A	722	LEU	0	-0.007	0.011	38.414	-0.003	-0.003	0.000	0.000	0.000	0.000
675	A	723	THR	0	-0.013	-0.013	32.782	0.003	0.003	0.000	0.000	0.000	0.000
676	A	724	PHE	0	-0.024	-0.014	31.937	-0.002	-0.002	0.000	0.000	0.000	0.000
677	A	725	ASN	0	0.028	0.034	27.164	0.005	0.005	0.000	0.000	0.000	0.000
678	A	726	VAL	0	0.037	0.023	23.833	0.003	0.003	0.000	0.000	0.000	0.000
679	A	727	GLN	0	0.000	-0.021	24.825	-0.002	-0.002	0.000	0.000	0.000	0.000
680	A	728	ASP	-1	-0.802	-0.858	18.940	-0.130	-0.130	0.000	0.000	0.000	0.000
681	A	729	TYR	0	0.046	0.000	16.796	0.024	0.024	0.000	0.000	0.000	0.000
682	A	730	SER	0	-0.045	-0.042	15.967	-0.001	-0.001	0.000	0.000	0.000	0.000
683	A	731	LEU	0	-0.034	-0.030	17.254	0.030	0.030	0.000	0.000	0.000	0.000
684	A	732	ALA	0	0.000	0.027	20.246	0.013	0.013	0.000	0.000	0.000	0.000
685	A	733	ASN	0	-0.051	-0.028	16.309	0.024	0.024	0.000	0.000	0.000	0.000
686	A	734	GLN	0	-0.011	0.001	18.132	0.039	0.039	0.000	0.000	0.000	0.000
687	A	735	VAL	0	0.034	0.017	22.015	-0.001	-0.001	0.000	0.000	0.000	0.000
688	A	736	GLU	-1	-0.909	-0.922	25.442	0.046	0.046	0.000	0.000	0.000	0.000
689	A	737	TYR	0	0.034	-0.011	27.634	-0.004	-0.004	0.000	0.000	0.000	0.000
690	A	738	ALA	0	0.014	-0.002	31.873	0.004	0.004	0.000	0.000	0.000	0.000
691	A	739	TYR	0	0.017	0.014	35.534	-0.004	-0.004	0.000	0.000	0.000	0.000
692	A	740	MET	0	-0.025	-0.013	38.513	0.003	0.003	0.000	0.000	0.000	0.000
693	A	741	LEU	0	-0.001	0.005	42.236	-0.002	-0.002	0.000	0.000	0.000	0.000
694	A	742	LYS	1	0.985	0.983	44.846	0.000	0.000	0.000	0.000	0.000	0.000
695	A	743	GLY	0	0.029	0.013	47.560	-0.002	-0.002	0.000	0.000	0.000	0.000
696	A	744	LEU	0	-0.056	-0.015	47.373	0.000	0.000	0.000	0.000	0.000	0.000
697	A	745	GLU	-1	-0.897	-0.943	47.091	0.011	0.011	0.000	0.000	0.000	0.000
698	A	746	ASN	0	-0.069	-0.036	46.916	-0.001	-0.001	0.000	0.000	0.000	0.000
699	A	747	SER	0	0.009	-0.022	45.364	0.001	0.001	0.000	0.000	0.000	0.000
700	A	748	TRP	0	-0.023	-0.003	38.109	-0.001	-0.001	0.000	0.000	0.000	0.000
701	A	749	TYR	0	0.008	0.008	40.002	0.003	0.003	0.000	0.000	0.000	0.000
702	A	750	THR	0	0.019	0.003	33.795	-0.003	-0.003	0.000	0.000	0.000	0.000
703	A	751	ILE	0	-0.068	-0.029	33.096	-0.002	-0.002	0.000	0.000	0.000	0.000
704	A	752	ASN	0	0.031	0.002	31.490	-0.001	-0.001	0.000	0.000	0.000	0.000
705	A	753	GLU	-1	-0.985	-0.996	27.224	0.046	0.046	0.000	0.000	0.000	0.000
706	A	754	GLN	0	0.005	0.019	29.318	-0.002	-0.002	0.000	0.000	0.000	0.000
707	A	755	ASN	0	0.014	0.003	27.720	0.002	0.002	0.000	0.000	0.000	0.000
708	A	756	SER	0	0.025	0.011	31.428	-0.005	-0.005	0.000	0.000	0.000	0.000
709	A	757	VAL	0	0.001	0.022	34.915	0.004	0.004	0.000	0.000	0.000	0.000
710	A	758	THR	0	-0.045	-0.029	38.272	-0.003	-0.003	0.000	0.000	0.000	0.000
711	A	759	PHE	0	-0.023	0.010	41.356	0.003	0.003	0.000	0.000	0.000	0.000
712	A	760	ARG	1	0.957	0.950	42.098	-0.003	-0.003	0.000	0.000	0.000	0.000
713	A	761	ASN	0	-0.067	-0.036	47.840	0.000	0.000	0.000	0.000	0.000	0.000
714	A	762	ILE	0	0.051	0.038	47.932	0.001	0.001	0.000	0.000	0.000	0.000
715	A	763	PRO	0	-0.001	-0.008	51.419	-0.001	-0.001	0.000	0.000	0.000	0.000
716	A	764	PRO	0	0.042	0.043	53.889	0.000	0.000	0.000	0.000	0.000	0.000
717	A	765	GLY	0	0.025	0.018	54.564	0.001	0.001	0.000	0.000	0.000	0.000
718	A	766	LYS	1	0.917	0.969	52.034	0.008	0.008	0.000	0.000	0.000	0.000
719	A	767	TYR	0	-0.067	-0.049	48.062	0.002	0.002	0.000	0.000	0.000	0.000
720	A	768	GLU	-1	-0.942	-0.994	44.162	-0.010	-0.010	0.000	0.000	0.000	0.000
721	A	769	PHE	0	-0.025	0.002	37.509	0.002	0.002	0.000	0.000	0.000	0.000
722	A	770	LEU	0	0.023	0.008	40.014	-0.002	-0.002	0.000	0.000	0.000	0.000
723	A	771	VAL	0	0.009	0.004	34.129	0.003	0.003	0.000	0.000	0.000	0.000
724	A	772	LYS	1	0.935	0.986	33.815	-0.014	-0.014	0.000	0.000	0.000	0.000
725	A	773	ALA	0	0.030	0.010	28.574	0.002	0.002	0.000	0.000	0.000	0.000
726	A	774	ARG	1	0.849	0.912	28.381	-0.046	-0.046	0.000	0.000	0.000	0.000
727	A	775	LEU	0	0.021	0.010	21.978	-0.001	-0.001	0.000	0.000	0.000	0.000
728	A	776	HIS	0	0.048	0.025	21.986	-0.009	-0.009	0.000	0.000	0.000	0.000
729	A	777	ASN	0	-0.025	-0.005	22.783	-0.001	-0.001	0.000	0.000	0.000	0.000
730	A	778	GLN	0	-0.030	0.003	24.395	0.006	0.006	0.000	0.000	0.000	0.000
731	A	779	ASP	-1	-0.919	-0.955	28.227	0.045	0.045	0.000	0.000	0.000	0.000
732	A	780	TRP	0	-0.075	-0.049	31.027	-0.004	-0.004	0.000	0.000	0.000	0.000
733	A	781	SER	0	0.033	0.017	31.610	0.001	0.001	0.000	0.000	0.000	0.000
734	A	782	GLU	-1	-0.904	-0.958	33.460	0.013	0.013	0.000	0.000	0.000	0.000
735	A	783	ASP	-1	-0.986	-0.975	33.562	-0.008	-0.008	0.000	0.000	0.000	0.000
736	A	784	THR	0	-0.061	-0.043	35.326	0.003	0.003	0.000	0.000	0.000	0.000
737	A	785	THR	0	-0.076	-0.030	33.790	-0.002	-0.002	0.000	0.000	0.000	0.000
738	A	786	SER	0	-0.004	-0.009	36.973	0.001	0.001	0.000	0.000	0.000	0.000
739	A	787	LEU	0	0.008	0.017	40.349	-0.002	-0.002	0.000	0.000	0.000	0.000
740	A	788	ARG	1	0.906	0.969	42.237	0.019	0.019	0.000	0.000	0.000	0.000
741	A	789	ILE	0	0.008	-0.003	43.578	-0.001	-0.001	0.000	0.000	0.000	0.000
742	A	790	HIS	0	-0.063	-0.034	47.701	0.003	0.003	0.000	0.000	0.000	0.000
743	A	791	ILE	0	-0.023	0.010	49.603	-0.001	-0.001	0.000	0.000	0.000	0.000
744	A	792	ASN	0	-0.002	-0.011	52.914	0.001	0.001	0.000	0.000	0.000	0.000
745	A	793	PRO	0	0.005	-0.004	56.318	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:21:PRO)