FMO DATABASE

FMODB ID: M99JZ

Calculation Name: 5VM9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5VM9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H9G7

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	788
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-20489789.60634
FMO2-HF: Nuclear repulsion	20171206.515015
FMO2-HF: Total energy	-318583.091325
FMO2-MP2: Total energy	-319500.653735

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.797	-4.411	6.847	-2.975	-8.255	-0.028

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	18	PRO	0	-0.050	0.003	3.904	-0.174	0.643	0.192	0.276	-1.285	0.002
4	A	19	ARG	1	0.963	0.977	3.661	3.398	3.922	0.004	-0.091	-0.436	0.000
5	A	20	ARG	1	0.799	0.896	7.186	-0.058	-0.058	0.000	0.000	0.000	0.000
6	A	21	PRO	0	-0.004	0.011	10.887	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	22	GLY	0	0.025	0.017	13.342	0.005	0.005	0.000	0.000	0.000	0.000
8	A	23	TYR	0	-0.039	-0.049	14.476	0.015	0.015	0.000	0.000	0.000	0.000
9	A	24	GLY	0	-0.011	-0.006	18.237	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	25	THR	0	-0.040	-0.044	21.213	0.005	0.005	0.000	0.000	0.000	0.000
11	A	26	MET	0	-0.020	-0.009	24.801	0.009	0.009	0.000	0.000	0.000	0.000
12	A	27	GLY	0	0.005	-0.007	26.394	0.007	0.007	0.000	0.000	0.000	0.000
13	A	28	LYS	1	0.920	0.969	29.183	0.016	0.016	0.000	0.000	0.000	0.000
14	A	29	PRO	0	0.043	0.030	29.313	0.006	0.006	0.000	0.000	0.000	0.000
15	A	30	ILE	0	-0.021	-0.015	29.583	0.004	0.004	0.000	0.000	0.000	0.000
16	A	31	LYS	1	0.840	0.906	29.517	0.014	0.014	0.000	0.000	0.000	0.000
17	A	32	LEU	0	-0.038	-0.025	26.854	0.007	0.007	0.000	0.000	0.000	0.000
18	A	33	LEU	0	0.026	0.017	29.029	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	34	ALA	0	0.050	0.005	24.815	0.008	0.008	0.000	0.000	0.000	0.000
20	A	35	ASN	0	-0.035	-0.023	26.049	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	36	CYS	0	-0.090	-0.050	22.350	0.018	0.018	0.000	0.000	0.000	0.000
22	A	37	PHE	0	0.043	0.033	24.103	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	38	GLN	0	0.038	0.016	21.968	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	39	VAL	0	0.001	-0.001	22.756	0.002	0.002	0.000	0.000	0.000	0.000
25	A	40	GLU	-1	-0.851	-0.902	22.743	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	41	ILE	0	0.004	-0.013	19.605	0.012	0.012	0.000	0.000	0.000	0.000
27	A	42	PRO	0	0.063	0.047	23.872	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	43	LYS	1	0.946	0.967	23.896	0.090	0.090	0.000	0.000	0.000	0.000
29	A	44	ILE	0	-0.013	-0.012	25.060	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	45	ASP	-1	-0.858	-0.918	22.131	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	46	VAL	0	-0.074	-0.044	21.538	0.012	0.012	0.000	0.000	0.000	0.000
32	A	47	TYR	0	0.027	0.002	24.088	0.006	0.006	0.000	0.000	0.000	0.000
33	A	48	LEU	0	-0.041	-0.010	22.744	0.008	0.008	0.000	0.000	0.000	0.000
34	A	49	TYR	0	0.035	0.023	26.057	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	50	GLU	-1	-0.942	-0.975	25.263	0.084	0.084	0.000	0.000	0.000	0.000
36	A	51	VAL	0	-0.016	-0.023	29.438	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	52	ASP	-1	-0.793	-0.874	32.550	0.077	0.077	0.000	0.000	0.000	0.000
38	A	53	ILE	0	0.020	0.002	34.275	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	54	LYS	1	0.957	0.999	36.645	-0.057	-0.057	0.000	0.000	0.000	0.000
40	A	55	PRO	0	-0.007	-0.001	39.249	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	56	ASP	-1	-0.704	-0.845	34.536	0.080	0.080	0.000	0.000	0.000	0.000
42	A	57	LYS	1	0.798	0.880	35.877	-0.083	-0.083	0.000	0.000	0.000	0.000
43	A	58	CYS	0	0.005	0.003	37.183	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	59	PRO	0	-0.012	-0.001	35.502	0.005	0.005	0.000	0.000	0.000	0.000
45	A	60	ARG	1	0.913	0.938	27.036	-0.120	-0.120	0.000	0.000	0.000	0.000
46	A	61	ARG	1	0.910	0.951	34.006	-0.066	-0.066	0.000	0.000	0.000	0.000
47	A	62	VAL	0	0.025	0.007	36.824	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	63	ASN	0	0.020	0.020	34.712	0.000	0.000	0.000	0.000	0.000	0.000
49	A	64	ARG	1	0.894	0.935	30.862	-0.072	-0.072	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.965	-0.972	36.062	0.039	0.039	0.000	0.000	0.000	0.000
51	A	66	VAL	0	0.069	0.024	39.017	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	67	VAL	0	-0.004	-0.006	35.092	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	68	ASP	-1	-0.813	-0.908	37.629	0.030	0.030	0.000	0.000	0.000	0.000
54	A	69	SER	0	-0.011	0.011	39.164	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	70	MET	0	-0.008	-0.009	38.275	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	71	VAL	0	-0.067	-0.031	37.422	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	72	GLN	0	-0.025	-0.024	40.865	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	73	HIS	0	-0.009	0.000	43.781	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	74	PHE	0	0.015	0.000	44.414	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	75	LYS	1	0.810	0.885	42.412	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	76	VAL	0	-0.020	-0.020	43.563	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	77	THR	0	-0.021	-0.004	44.980	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	78	ILE	0	-0.004	0.007	39.974	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	79	PHE	0	-0.008	-0.014	36.784	0.001	0.001	0.000	0.000	0.000	0.000
65	A	80	GLY	0	0.023	0.025	40.003	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	81	ASP	-1	-0.835	-0.897	41.308	0.005	0.005	0.000	0.000	0.000	0.000
67	A	82	ARG	1	0.861	0.924	34.325	0.004	0.004	0.000	0.000	0.000	0.000
68	A	83	ARG	1	0.792	0.883	36.955	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	84	PRO	0	0.046	0.040	33.191	0.000	0.000	0.000	0.000	0.000	0.000
70	A	85	VAL	0	-0.023	-0.006	28.593	0.004	0.004	0.000	0.000	0.000	0.000
71	A	86	TYR	0	0.089	0.037	30.245	0.002	0.002	0.000	0.000	0.000	0.000
72	A	87	ASP	-1	-0.718	-0.849	26.413	0.109	0.109	0.000	0.000	0.000	0.000
73	A	88	GLY	0	-0.019	-0.019	28.402	0.010	0.010	0.000	0.000	0.000	0.000
74	A	89	LYS	1	0.760	0.851	25.494	-0.131	-0.131	0.000	0.000	0.000	0.000
75	A	90	ARG	1	0.789	0.871	27.974	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	91	SER	0	0.010	0.040	25.584	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	92	LEU	0	0.006	0.005	27.815	0.004	0.004	0.000	0.000	0.000	0.000
78	A	93	TYR	0	0.020	0.004	23.365	0.000	0.000	0.000	0.000	0.000	0.000
79	A	94	THR	0	0.045	-0.006	28.854	0.002	0.002	0.000	0.000	0.000	0.000
80	A	95	ALA	0	0.023	0.019	29.470	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	96	ASN	0	-0.021	-0.008	30.629	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	97	PRO	0	0.009	0.011	31.036	0.005	0.005	0.000	0.000	0.000	0.000
83	A	98	LEU	0	0.025	0.023	32.641	0.001	0.001	0.000	0.000	0.000	0.000
84	A	99	PRO	0	0.005	0.014	34.760	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	100	VAL	0	-0.028	-0.016	33.967	0.003	0.003	0.000	0.000	0.000	0.000
86	A	101	ALA	0	0.050	0.019	36.974	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	102	THR	0	-0.023	-0.017	35.670	0.003	0.003	0.000	0.000	0.000	0.000
88	A	103	THR	0	-0.018	-0.016	33.987	0.002	0.002	0.000	0.000	0.000	0.000
89	A	104	GLY	0	0.034	0.007	34.659	0.005	0.005	0.000	0.000	0.000	0.000
90	A	105	VAL	0	-0.041	-0.001	36.847	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	106	ASP	-1	-0.868	-0.933	39.948	0.033	0.033	0.000	0.000	0.000	0.000
92	A	107	LEU	0	0.020	0.011	40.004	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.831	-0.920	42.784	0.035	0.035	0.000	0.000	0.000	0.000
94	A	109	VAL	0	-0.012	0.001	41.706	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	110	THR	0	-0.010	-0.002	44.914	0.001	0.001	0.000	0.000	0.000	0.000
96	A	120	PRO	0	-0.066	-0.050	44.365	0.001	0.001	0.000	0.000	0.000	0.000
97	A	121	PHE	0	-0.030	-0.013	42.030	0.000	0.000	0.000	0.000	0.000	0.000
98	A	122	LYS	1	0.869	0.946	42.618	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	123	VAL	0	-0.086	-0.049	37.176	0.004	0.004	0.000	0.000	0.000	0.000
100	A	124	SER	0	0.023	0.014	37.274	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	125	ILE	0	-0.031	-0.018	33.955	0.005	0.005	0.000	0.000	0.000	0.000
102	A	126	LYS	1	0.896	0.943	30.840	-0.055	-0.055	0.000	0.000	0.000	0.000
103	A	127	PHE	0	0.015	0.021	27.955	0.000	0.000	0.000	0.000	0.000	0.000
104	A	135	LEU	0	0.033	0.012	16.096	0.014	0.014	0.000	0.000	0.000	0.000
105	A	136	LEU	0	-0.037	-0.031	14.262	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	137	HIS	0	-0.012	-0.013	14.751	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	138	GLU	-1	-0.867	-0.922	14.346	-0.262	-0.262	0.000	0.000	0.000	0.000
108	A	139	VAL	0	-0.059	-0.018	9.326	-0.062	-0.062	0.000	0.000	0.000	0.000
109	A	140	LEU	0	-0.122	-0.050	10.471	-0.072	-0.072	0.000	0.000	0.000	0.000
110	A	158	ASN	0	0.063	0.016	16.028	0.014	0.014	0.000	0.000	0.000	0.000
111	A	159	PRO	0	0.078	0.045	15.819	0.012	0.012	0.000	0.000	0.000	0.000
112	A	160	VAL	0	0.007	-0.013	13.438	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	161	HIS	0	-0.046	-0.028	16.936	0.024	0.024	0.000	0.000	0.000	0.000
114	A	162	ALA	0	0.029	0.023	19.814	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	163	VAL	0	0.056	0.020	20.156	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	164	ASP	-1	-0.818	-0.880	21.284	0.128	0.128	0.000	0.000	0.000	0.000
117	A	165	VAL	0	-0.047	-0.045	23.234	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	166	VAL	0	0.032	0.036	25.857	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	167	LEU	0	0.055	0.031	25.254	0.000	0.000	0.000	0.000	0.000	0.000
120	A	168	ARG	1	0.656	0.810	23.930	-0.115	-0.115	0.000	0.000	0.000	0.000
121	A	169	HIS	0	0.029	0.012	28.888	0.007	0.007	0.000	0.000	0.000	0.000
122	A	170	LEU	0	0.098	0.057	31.702	0.002	0.002	0.000	0.000	0.000	0.000
123	A	171	PRO	0	-0.007	-0.004	31.381	0.001	0.001	0.000	0.000	0.000	0.000
124	A	172	SER	0	-0.072	-0.061	31.620	0.006	0.006	0.000	0.000	0.000	0.000
125	A	173	MET	0	-0.008	0.008	33.752	0.002	0.002	0.000	0.000	0.000	0.000
126	A	174	LYS	1	0.933	0.981	36.957	-0.039	-0.039	0.000	0.000	0.000	0.000
127	A	175	TYR	0	-0.003	0.012	35.573	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	176	THR	0	0.005	-0.002	36.277	0.002	0.002	0.000	0.000	0.000	0.000
129	A	177	PRO	0	-0.017	-0.001	31.617	0.004	0.004	0.000	0.000	0.000	0.000
130	A	178	VAL	0	-0.038	-0.030	30.636	0.002	0.002	0.000	0.000	0.000	0.000
131	A	179	GLY	0	-0.023	-0.010	27.452	0.008	0.008	0.000	0.000	0.000	0.000
132	A	180	ARG	1	0.797	0.857	18.014	-0.265	-0.265	0.000	0.000	0.000	0.000
133	A	181	SER	0	-0.025	-0.007	26.194	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	182	PHE	0	-0.012	0.018	29.314	0.001	0.001	0.000	0.000	0.000	0.000
135	A	183	PHE	0	-0.020	-0.025	32.320	0.001	0.001	0.000	0.000	0.000	0.000
136	A	184	SER	0	0.047	0.022	36.397	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	185	ALA	0	0.020	0.021	40.020	0.002	0.002	0.000	0.000	0.000	0.000
138	A	186	PRO	0	-0.045	-0.034	42.974	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	187	GLU	-1	-0.888	-0.942	44.976	0.038	0.038	0.000	0.000	0.000	0.000
140	A	188	GLY	0	0.007	0.013	47.526	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	189	TYR	0	-0.068	-0.028	47.543	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	190	ASP	-1	-0.892	-0.938	48.546	0.040	0.040	0.000	0.000	0.000	0.000
143	A	191	HIS	0	0.023	-0.004	44.414	0.002	0.002	0.000	0.000	0.000	0.000
144	A	192	PRO	0	0.018	0.017	45.300	0.005	0.005	0.000	0.000	0.000	0.000
145	A	193	LEU	0	-0.060	-0.051	42.568	0.001	0.001	0.000	0.000	0.000	0.000
146	A	194	GLY	0	0.064	0.055	46.099	0.001	0.001	0.000	0.000	0.000	0.000
147	A	195	GLY	0	-0.003	-0.008	46.929	0.003	0.003	0.000	0.000	0.000	0.000
148	A	196	GLY	0	-0.020	-0.017	47.346	0.002	0.002	0.000	0.000	0.000	0.000
149	A	197	ARG	1	0.752	0.868	42.142	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	198	GLU	-1	-0.808	-0.901	43.455	0.049	0.049	0.000	0.000	0.000	0.000
151	A	199	VAL	0	-0.069	-0.037	38.795	0.006	0.006	0.000	0.000	0.000	0.000
152	A	200	TRP	0	0.006	0.005	39.109	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	201	PHE	0	0.033	-0.006	37.638	0.006	0.006	0.000	0.000	0.000	0.000
154	A	202	GLY	0	0.053	0.017	35.158	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	203	PHE	0	-0.037	-0.005	30.418	0.000	0.000	0.000	0.000	0.000	0.000
156	A	204	HIS	0	-0.042	-0.031	23.055	0.003	0.003	0.000	0.000	0.000	0.000
157	A	205	GLN	0	0.077	0.027	26.081	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	206	SER	0	-0.015	0.001	21.057	0.018	0.018	0.000	0.000	0.000	0.000
159	A	207	VAL	0	0.041	0.040	18.801	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	208	ARG	1	0.809	0.899	13.897	-0.224	-0.224	0.000	0.000	0.000	0.000
161	A	209	PRO	0	0.039	0.015	12.639	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	210	ALA	0	-0.047	-0.011	13.549	0.020	0.020	0.000	0.000	0.000	0.000
163	A	211	MET	0	0.037	0.058	14.271	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	212	TRP	0	0.036	0.004	15.427	0.028	0.028	0.000	0.000	0.000	0.000
165	A	213	LYS	1	0.868	0.923	17.792	0.068	0.068	0.000	0.000	0.000	0.000
166	A	214	MET	0	0.024	0.052	17.024	0.013	0.013	0.000	0.000	0.000	0.000
167	A	215	MET	0	-0.019	-0.001	19.089	0.000	0.000	0.000	0.000	0.000	0.000
168	A	216	LEU	0	0.053	0.027	20.742	0.022	0.022	0.000	0.000	0.000	0.000
169	A	217	ASN	0	-0.073	-0.042	22.342	0.003	0.003	0.000	0.000	0.000	0.000
170	A	218	ILE	0	0.079	0.032	24.203	0.006	0.006	0.000	0.000	0.000	0.000
171	A	219	ASP	-1	-0.748	-0.833	27.828	0.085	0.085	0.000	0.000	0.000	0.000
172	A	220	VAL	0	0.049	0.037	29.622	0.006	0.006	0.000	0.000	0.000	0.000
173	A	221	SER	0	-0.088	-0.059	30.654	0.010	0.010	0.000	0.000	0.000	0.000
174	A	222	ALA	0	0.040	0.032	32.947	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	223	THR	0	-0.096	-0.054	32.530	0.008	0.008	0.000	0.000	0.000	0.000
176	A	224	ALA	0	0.083	0.025	36.001	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	225	PHE	0	-0.011	-0.004	36.573	0.007	0.007	0.000	0.000	0.000	0.000
178	A	226	TYR	0	-0.032	-0.031	40.500	0.001	0.001	0.000	0.000	0.000	0.000
179	A	227	LYS	1	0.927	0.978	43.917	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	228	ALA	0	-0.007	-0.002	47.063	0.001	0.001	0.000	0.000	0.000	0.000
181	A	229	GLN	0	0.000	-0.006	48.590	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	230	PRO	0	0.110	0.064	51.846	0.002	0.002	0.000	0.000	0.000	0.000
183	A	231	VAL	0	-0.014	-0.024	50.779	0.001	0.001	0.000	0.000	0.000	0.000
184	A	232	ILE	0	0.016	0.009	53.153	0.001	0.001	0.000	0.000	0.000	0.000
185	A	233	GLN	0	0.052	0.029	54.242	0.000	0.000	0.000	0.000	0.000	0.000
186	A	234	PHE	0	-0.006	-0.005	46.144	0.001	0.001	0.000	0.000	0.000	0.000
187	A	235	MET	0	-0.030	-0.001	51.752	0.001	0.001	0.000	0.000	0.000	0.000
188	A	236	CYS	0	-0.010	0.005	53.482	0.001	0.001	0.000	0.000	0.000	0.000
189	A	237	GLU	-1	-0.764	-0.865	50.890	0.048	0.048	0.000	0.000	0.000	0.000
190	A	238	VAL	0	-0.108	-0.058	48.215	0.002	0.002	0.000	0.000	0.000	0.000
191	A	239	LEU	0	-0.123	-0.074	50.731	0.002	0.002	0.000	0.000	0.000	0.000
192	A	240	ASP	-1	-0.969	-0.965	53.158	0.044	0.044	0.000	0.000	0.000	0.000
193	A	241	ILE	0	-0.045	-0.022	54.716	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	242	HIS	0	0.028	0.012	58.176	0.000	0.000	0.000	0.000	0.000	0.000
195	A	243	ASN	0	0.067	0.015	59.406	0.001	0.001	0.000	0.000	0.000	0.000
196	A	244	ILE	0	-0.018	-0.008	60.655	0.000	0.000	0.000	0.000	0.000	0.000
197	A	245	ASP	-1	-0.848	-0.890	63.218	0.031	0.031	0.000	0.000	0.000	0.000
198	A	246	GLU	-1	-0.881	-0.927	65.840	0.028	0.028	0.000	0.000	0.000	0.000
199	A	247	GLN	0	-0.053	-0.049	66.664	0.000	0.000	0.000	0.000	0.000	0.000
200	A	248	PRO	0	0.022	0.053	65.555	0.001	0.001	0.000	0.000	0.000	0.000
201	A	249	ARG	1	0.903	0.908	58.270	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	250	PRO	0	0.027	0.019	62.219	0.001	0.001	0.000	0.000	0.000	0.000
203	A	251	LEU	0	0.020	-0.018	57.529	0.002	0.002	0.000	0.000	0.000	0.000
204	A	252	THR	0	0.042	0.048	58.222	0.000	0.000	0.000	0.000	0.000	0.000
205	A	253	ASP	-1	-0.755	-0.869	56.865	0.046	0.046	0.000	0.000	0.000	0.000
206	A	254	SER	0	0.011	-0.004	54.136	0.003	0.003	0.000	0.000	0.000	0.000
207	A	255	HIS	0	0.051	0.010	53.274	0.003	0.003	0.000	0.000	0.000	0.000
208	A	256	ARG	1	0.866	0.934	53.546	-0.046	-0.046	0.000	0.000	0.000	0.000
209	A	257	VAL	0	-0.014	-0.010	48.820	0.002	0.002	0.000	0.000	0.000	0.000
210	A	258	LYS	1	0.891	0.938	49.123	-0.048	-0.048	0.000	0.000	0.000	0.000
211	A	259	PHE	0	0.067	0.039	48.812	0.002	0.002	0.000	0.000	0.000	0.000
212	A	260	THR	0	0.005	0.002	47.315	0.003	0.003	0.000	0.000	0.000	0.000
213	A	261	LYS	1	0.875	0.935	42.933	-0.071	-0.071	0.000	0.000	0.000	0.000
214	A	262	GLU	-1	-0.803	-0.882	43.596	0.080	0.080	0.000	0.000	0.000	0.000
215	A	263	ILE	0	0.050	0.020	43.933	0.003	0.003	0.000	0.000	0.000	0.000
216	A	264	LYS	1	0.884	0.951	43.316	-0.069	-0.069	0.000	0.000	0.000	0.000
217	A	265	GLY	0	-0.014	-0.011	40.950	0.004	0.004	0.000	0.000	0.000	0.000
218	A	266	LEU	0	-0.058	-0.005	40.749	0.003	0.003	0.000	0.000	0.000	0.000
219	A	267	LYS	1	0.786	0.892	41.487	-0.066	-0.066	0.000	0.000	0.000	0.000
220	A	268	VAL	0	-0.016	-0.012	44.462	0.000	0.000	0.000	0.000	0.000	0.000
221	A	269	GLU	-1	-0.775	-0.899	48.187	0.045	0.045	0.000	0.000	0.000	0.000
222	A	270	VAL	0	-0.019	0.001	50.689	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	271	THR	0	-0.072	-0.044	54.236	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	272	HIS	0	0.045	0.013	55.973	0.002	0.002	0.000	0.000	0.000	0.000
225	A	273	CYS	0	-0.015	-0.009	55.454	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	274	GLY	0	0.099	0.092	51.876	0.000	0.000	0.000	0.000	0.000	0.000
227	A	275	THR	0	-0.063	-0.091	51.241	0.000	0.000	0.000	0.000	0.000	0.000
228	A	276	MET	0	0.021	0.029	52.716	0.001	0.001	0.000	0.000	0.000	0.000
229	A	277	ARG	0	-0.084	-0.027	48.420	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	278	ARG	1	0.964	0.978	51.592	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	279	LYN	0	0.075	0.048	44.469	0.002	0.002	0.000	0.000	0.000	0.000
232	A	280	TYR	0	0.003	0.004	47.314	0.001	0.001	0.000	0.000	0.000	0.000
233	A	281	ARG	1	0.887	0.929	40.040	-0.069	-0.069	0.000	0.000	0.000	0.000
234	A	282	VAL	0	0.018	0.026	45.293	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	283	CYS	0	-0.070	-0.047	44.946	0.004	0.004	0.000	0.000	0.000	0.000
236	A	284	ASN	0	-0.024	-0.036	46.071	0.003	0.003	0.000	0.000	0.000	0.000
237	A	285	VAL	0	-0.030	0.006	48.799	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	286	THR	0	-0.013	-0.009	52.175	0.001	0.001	0.000	0.000	0.000	0.000
239	A	287	ARG	1	0.879	0.914	51.925	-0.054	-0.054	0.000	0.000	0.000	0.000
240	A	288	ARG	1	0.949	0.989	57.116	-0.040	-0.040	0.000	0.000	0.000	0.000
241	A	289	PRO	0	0.052	0.030	59.422	0.001	0.001	0.000	0.000	0.000	0.000
242	A	290	ALA	0	0.027	0.003	60.533	0.000	0.000	0.000	0.000	0.000	0.000
243	A	291	SER	0	0.012	-0.014	61.734	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	292	HIS	0	0.016	0.017	63.791	0.000	0.000	0.000	0.000	0.000	0.000
245	A	293	GLN	0	-0.025	0.006	57.859	0.000	0.000	0.000	0.000	0.000	0.000
246	A	294	THR	0	-0.064	-0.074	61.022	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	295	PHE	0	-0.015	-0.011	59.115	0.002	0.002	0.000	0.000	0.000	0.000
248	A	296	PRO	0	0.052	0.033	59.543	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	297	LEU	0	-0.024	-0.013	61.130	0.001	0.001	0.000	0.000	0.000	0.000
250	A	298	GLN	0	0.036	0.025	63.390	0.000	0.000	0.000	0.000	0.000	0.000
251	A	306	GLU	-1	-0.862	-0.899	63.461	0.036	0.036	0.000	0.000	0.000	0.000
252	A	307	ARG	1	0.815	0.890	64.652	-0.030	-0.030	0.000	0.000	0.000	0.000
253	A	308	THR	0	0.024	0.004	63.725	0.001	0.001	0.000	0.000	0.000	0.000
254	A	309	VAL	0	-0.002	-0.011	59.077	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	310	ALA	0	0.010	-0.005	62.250	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	311	GLN	0	0.015	0.024	64.921	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	312	TYR	0	0.057	0.039	60.075	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	313	PHE	0	-0.007	-0.024	58.488	0.000	0.000	0.000	0.000	0.000	0.000
259	A	314	ARG	1	0.864	0.933	64.513	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	315	GLU	-1	-0.763	-0.863	68.134	0.027	0.027	0.000	0.000	0.000	0.000
261	A	316	LYS	1	0.888	0.953	62.025	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	317	TYR	0	-0.075	-0.053	59.419	0.000	0.000	0.000	0.000	0.000	0.000
263	A	318	THR	0	0.030	0.030	65.564	0.000	0.000	0.000	0.000	0.000	0.000
264	A	319	LEU	0	-0.016	0.001	62.423	0.000	0.000	0.000	0.000	0.000	0.000
265	A	320	GLN	0	-0.027	-0.029	66.127	0.000	0.000	0.000	0.000	0.000	0.000
266	A	321	LEU	0	-0.053	-0.022	62.491	0.000	0.000	0.000	0.000	0.000	0.000
267	A	322	LYS	1	0.887	0.931	65.171	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	323	TYR	0	-0.075	-0.068	62.422	0.000	0.000	0.000	0.000	0.000	0.000
269	A	324	PRO	0	0.022	0.008	63.024	0.002	0.002	0.000	0.000	0.000	0.000
270	A	325	HIS	0	0.047	0.021	63.540	0.000	0.000	0.000	0.000	0.000	0.000
271	A	326	LEU	0	0.005	0.008	58.974	0.002	0.002	0.000	0.000	0.000	0.000
272	A	327	PRO	0	-0.039	-0.009	55.915	0.000	0.000	0.000	0.000	0.000	0.000
273	A	328	CYS	0	-0.011	0.011	56.214	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	329	LEU	0	0.010	-0.001	50.241	0.002	0.002	0.000	0.000	0.000	0.000
275	A	330	GLN	0	0.005	0.002	49.991	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	331	VAL	0	0.011	-0.010	48.472	0.003	0.003	0.000	0.000	0.000	0.000
277	A	332	GLY	0	0.019	0.015	46.317	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	333	GLN	0	0.018	-0.009	44.536	0.001	0.001	0.000	0.000	0.000	0.000
279	A	334	GLU	-1	-0.829	-0.889	48.239	0.056	0.056	0.000	0.000	0.000	0.000
280	A	335	GLN	0	0.061	0.029	50.410	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	336	LYS	1	0.930	0.968	49.868	-0.048	-0.048	0.000	0.000	0.000	0.000
282	A	337	HIS	0	0.008	0.011	52.276	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	338	THR	0	0.005	0.011	52.246	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	339	TYR	0	-0.022	-0.025	53.037	0.003	0.003	0.000	0.000	0.000	0.000
285	A	340	LEU	0	0.016	0.008	52.391	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	341	PRO	0	0.068	0.033	55.443	0.002	0.002	0.000	0.000	0.000	0.000
287	A	342	LEU	0	-0.002	-0.018	54.062	0.000	0.000	0.000	0.000	0.000	0.000
288	A	343	GLU	-1	-0.755	-0.865	56.499	0.034	0.034	0.000	0.000	0.000	0.000
289	A	344	VAL	0	-0.038	0.000	57.140	0.000	0.000	0.000	0.000	0.000	0.000
290	A	345	CYS	0	-0.019	-0.004	52.746	0.002	0.002	0.000	0.000	0.000	0.000
291	A	346	ASN	0	0.073	0.040	51.662	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	347	ILE	0	-0.078	-0.044	46.108	0.002	0.002	0.000	0.000	0.000	0.000
293	A	348	VAL	0	-0.010	0.006	45.188	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	349	ALA	0	0.083	0.033	45.028	0.003	0.003	0.000	0.000	0.000	0.000
295	A	350	GLY	0	0.050	0.028	40.946	0.001	0.001	0.000	0.000	0.000	0.000
296	A	351	GLN	0	-0.011	0.000	39.550	0.005	0.005	0.000	0.000	0.000	0.000
297	A	352	ARG	1	0.949	0.980	32.162	-0.109	-0.109	0.000	0.000	0.000	0.000
298	A	353	CYS	0	-0.067	-0.018	37.768	0.001	0.001	0.000	0.000	0.000	0.000
299	A	354	ILE	0	0.000	-0.010	33.846	0.006	0.006	0.000	0.000	0.000	0.000
300	A	355	LYS	1	0.836	0.942	35.617	-0.078	-0.078	0.000	0.000	0.000	0.000
301	A	356	LYS	1	0.872	0.929	36.507	-0.092	-0.092	0.000	0.000	0.000	0.000
302	A	357	LEU	0	0.078	0.045	37.792	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	358	THR	0	0.049	0.026	39.784	0.003	0.003	0.000	0.000	0.000	0.000
304	A	359	ASP	-1	-0.864	-0.908	40.766	0.069	0.069	0.000	0.000	0.000	0.000
305	A	360	ASN	0	0.047	0.015	41.835	0.002	0.002	0.000	0.000	0.000	0.000
306	A	361	GLN	0	0.066	0.028	42.144	0.003	0.003	0.000	0.000	0.000	0.000
307	A	362	THR	0	-0.032	-0.027	36.859	0.003	0.003	0.000	0.000	0.000	0.000
308	A	363	SER	0	-0.026	-0.022	39.326	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	364	THR	0	-0.002	-0.009	41.475	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	365	MET	0	0.014	0.007	36.338	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	366	ILE	0	-0.033	-0.012	36.299	0.000	0.000	0.000	0.000	0.000	0.000
312	A	367	LYS	1	0.946	0.962	38.450	-0.050	-0.050	0.000	0.000	0.000	0.000
313	A	368	ALA	0	0.025	0.035	40.083	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	369	THR	0	-0.007	-0.020	35.085	0.001	0.001	0.000	0.000	0.000	0.000
315	A	370	ALA	0	-0.095	-0.021	36.966	0.000	0.000	0.000	0.000	0.000	0.000
316	A	371	ARG	1	0.863	0.923	38.337	-0.044	-0.044	0.000	0.000	0.000	0.000
317	A	372	SER	0	-0.058	-0.056	37.648	0.002	0.002	0.000	0.000	0.000	0.000
318	A	373	ALA	0	0.021	0.004	34.593	0.002	0.002	0.000	0.000	0.000	0.000
319	A	374	PRO	0	-0.020	-0.010	36.121	0.000	0.000	0.000	0.000	0.000	0.000
320	A	375	ASP	-1	-0.712	-0.820	38.672	0.035	0.035	0.000	0.000	0.000	0.000
321	A	376	ARG	1	0.813	0.901	31.342	-0.067	-0.067	0.000	0.000	0.000	0.000
322	A	377	GLN	0	0.021	0.023	33.774	0.002	0.002	0.000	0.000	0.000	0.000
323	A	378	GLU	-1	-0.761	-0.865	35.586	0.017	0.017	0.000	0.000	0.000	0.000
324	A	379	GLU	-1	-0.838	-0.887	37.893	0.029	0.029	0.000	0.000	0.000	0.000
325	A	380	ILE	0	-0.063	-0.038	31.207	0.003	0.003	0.000	0.000	0.000	0.000
326	A	381	SER	0	-0.029	-0.010	34.264	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	382	ARG	1	0.924	0.934	35.924	-0.026	-0.026	0.000	0.000	0.000	0.000
328	A	383	LEU	0	-0.035	0.001	33.201	0.000	0.000	0.000	0.000	0.000	0.000
329	A	384	VAL	0	0.014	0.005	30.922	0.001	0.001	0.000	0.000	0.000	0.000
330	A	385	ARG	1	0.944	0.967	33.774	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	386	SER	0	-0.053	-0.029	37.139	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	387	ALA	0	-0.089	-0.050	34.609	0.000	0.000	0.000	0.000	0.000	0.000
333	A	388	ASN	0	-0.010	0.008	36.574	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	389	TYR	0	-0.001	-0.012	30.542	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	390	GLU	-1	-0.939	-0.960	33.533	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	391	THR	0	-0.002	-0.003	34.611	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	392	ASP	-1	-0.814	-0.915	33.434	0.030	0.030	0.000	0.000	0.000	0.000
338	A	393	PRO	0	0.050	0.012	35.041	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	394	PHE	0	-0.045	-0.024	32.578	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	395	VAL	0	-0.032	-0.024	29.949	0.000	0.000	0.000	0.000	0.000	0.000
341	A	396	GLN	0	0.007	-0.007	31.300	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	397	GLU	-1	-0.793	-0.864	33.221	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	398	PHE	0	-0.067	-0.033	28.310	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	399	GLN	0	-0.066	-0.034	29.093	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	400	PHE	0	-0.025	-0.007	23.954	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	401	LYS	1	0.857	0.923	27.844	0.037	0.037	0.000	0.000	0.000	0.000
347	A	402	VAL	0	0.001	-0.015	27.336	0.002	0.002	0.000	0.000	0.000	0.000
348	A	403	ARG	1	0.871	0.937	26.813	0.009	0.009	0.000	0.000	0.000	0.000
349	A	404	ASP	-1	-0.768	-0.885	30.082	0.018	0.018	0.000	0.000	0.000	0.000
350	A	405	GLU	-1	-0.899	-0.954	31.949	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	406	MET	0	-0.045	-0.015	29.268	0.002	0.002	0.000	0.000	0.000	0.000
352	A	407	ALA	0	0.011	0.021	25.125	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	408	HIS	0	-0.039	-0.032	27.096	0.003	0.003	0.000	0.000	0.000	0.000
354	A	409	VAL	0	-0.001	-0.001	23.046	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	410	THR	0	0.004	0.000	25.424	0.005	0.005	0.000	0.000	0.000	0.000
356	A	411	GLY	0	0.031	0.032	24.880	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	412	ARG	1	0.834	0.907	21.447	0.054	0.054	0.000	0.000	0.000	0.000
358	A	413	VAL	0	-0.047	-0.025	26.941	0.009	0.009	0.000	0.000	0.000	0.000
359	A	414	LEU	0	0.011	0.009	24.290	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	415	PRO	0	-0.010	0.000	28.625	0.006	0.006	0.000	0.000	0.000	0.000
361	A	416	ALA	0	-0.006	-0.009	29.997	0.001	0.001	0.000	0.000	0.000	0.000
362	A	417	PRO	0	-0.024	0.004	29.720	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	418	MET	0	0.006	-0.006	32.369	0.005	0.005	0.000	0.000	0.000	0.000
364	A	419	LEU	0	-0.030	-0.012	33.712	0.000	0.000	0.000	0.000	0.000	0.000
365	A	420	GLN	0	-0.055	-0.029	36.381	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	421	TYR	0	0.011	-0.001	38.639	0.004	0.004	0.000	0.000	0.000	0.000
367	A	422	GLY	0	0.013	-0.003	41.506	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	423	GLY	0	-0.012	0.008	44.195	0.000	0.000	0.000	0.000	0.000	0.000
369	A	424	ARG	1	0.952	0.958	47.498	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	425	ASN	0	-0.002	0.002	48.167	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	426	ARG	1	0.832	0.908	41.251	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	427	THR	0	0.024	0.029	44.225	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	428	VAL	0	0.029	0.016	39.862	0.001	0.001	0.000	0.000	0.000	0.000
374	A	429	ALA	0	-0.013	-0.007	39.669	0.000	0.000	0.000	0.000	0.000	0.000
375	A	430	THR	0	0.076	0.020	37.988	0.000	0.000	0.000	0.000	0.000	0.000
376	A	431	PRO	0	-0.042	-0.018	34.385	0.002	0.002	0.000	0.000	0.000	0.000
377	A	432	SER	0	0.033	0.030	37.174	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	433	HIS	0	-0.020	-0.019	36.045	0.004	0.004	0.000	0.000	0.000	0.000
379	A	434	GLY	0	0.055	0.029	34.523	0.004	0.004	0.000	0.000	0.000	0.000
380	A	435	VAL	0	-0.087	-0.043	35.217	0.006	0.006	0.000	0.000	0.000	0.000
381	A	436	TRP	0	0.048	0.025	34.322	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	437	ASP	-1	-0.800	-0.890	40.690	0.016	0.016	0.000	0.000	0.000	0.000
383	A	438	MET	0	0.003	-0.005	43.063	0.000	0.000	0.000	0.000	0.000	0.000
384	A	439	ARG	1	0.949	0.988	44.977	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	440	GLY	0	0.051	0.035	48.788	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	441	LYS	1	0.772	0.880	44.388	-0.012	-0.012	0.000	0.000	0.000	0.000
387	A	442	GLN	0	0.026	0.010	45.233	0.001	0.001	0.000	0.000	0.000	0.000
388	A	443	PHE	0	0.040	0.003	41.755	0.000	0.000	0.000	0.000	0.000	0.000
389	A	444	HIS	0	0.000	0.011	37.925	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	445	THR	0	-0.024	-0.008	40.140	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	446	GLY	0	0.008	0.002	42.074	0.002	0.002	0.000	0.000	0.000	0.000
392	A	447	VAL	0	-0.002	0.001	43.427	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	448	GLU	-1	-0.889	-0.943	46.166	0.023	0.023	0.000	0.000	0.000	0.000
394	A	449	ILE	0	-0.072	-0.032	47.120	0.002	0.002	0.000	0.000	0.000	0.000
395	A	450	LYS	1	0.868	0.927	51.056	-0.022	-0.022	0.000	0.000	0.000	0.000
396	A	451	MET	0	0.023	0.023	52.553	0.000	0.000	0.000	0.000	0.000	0.000
397	A	452	TRP	0	-0.013	-0.012	50.918	0.001	0.001	0.000	0.000	0.000	0.000
398	A	453	ALA	0	0.032	0.022	51.713	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	454	ILE	0	-0.021	-0.022	52.047	0.002	0.002	0.000	0.000	0.000	0.000
400	A	455	ALA	0	0.050	0.019	51.515	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	456	CYS	0	-0.059	-0.030	52.542	0.002	0.002	0.000	0.000	0.000	0.000
402	A	457	PHE	0	0.051	0.023	51.740	0.000	0.000	0.000	0.000	0.000	0.000
403	A	458	ALA	0	-0.078	-0.031	53.894	0.001	0.001	0.000	0.000	0.000	0.000
404	A	459	THR	0	0.071	0.033	55.557	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	460	GLN	0	0.110	0.038	59.292	0.000	0.000	0.000	0.000	0.000	0.000
406	A	461	ARG	1	0.941	0.979	62.139	-0.027	-0.027	0.000	0.000	0.000	0.000
407	A	462	GLN	0	-0.032	-0.018	56.313	0.000	0.000	0.000	0.000	0.000	0.000
408	A	463	CYS	0	-0.033	-0.017	57.518	0.000	0.000	0.000	0.000	0.000	0.000
409	A	464	ARG	1	0.847	0.901	59.603	-0.023	-0.023	0.000	0.000	0.000	0.000
410	A	465	GLU	-1	-0.740	-0.855	61.633	0.025	0.025	0.000	0.000	0.000	0.000
411	A	466	GLU	-1	-0.757	-0.869	62.785	0.022	0.022	0.000	0.000	0.000	0.000
412	A	467	ILE	0	-0.030	-0.007	58.426	0.000	0.000	0.000	0.000	0.000	0.000
413	A	468	LEU	0	-0.010	-0.009	56.853	0.001	0.001	0.000	0.000	0.000	0.000
414	A	469	LYS	1	0.893	0.955	58.361	-0.021	-0.021	0.000	0.000	0.000	0.000
415	A	470	GLY	0	0.043	0.030	59.999	0.000	0.000	0.000	0.000	0.000	0.000
416	A	471	PHE	0	-0.030	-0.021	50.448	0.000	0.000	0.000	0.000	0.000	0.000
417	A	472	THR	0	-0.045	-0.054	55.115	0.000	0.000	0.000	0.000	0.000	0.000
418	A	473	ASP	-1	-0.744	-0.851	55.905	0.020	0.020	0.000	0.000	0.000	0.000
419	A	474	GLN	0	0.035	0.008	55.671	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	475	LEU	0	-0.038	-0.014	49.693	0.000	0.000	0.000	0.000	0.000	0.000
421	A	476	ARG	1	0.850	0.923	52.663	-0.021	-0.021	0.000	0.000	0.000	0.000
422	A	477	LYS	1	0.858	0.948	54.865	-0.019	-0.019	0.000	0.000	0.000	0.000
423	A	478	ILE	0	-0.015	-0.020	49.601	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	479	SER	0	0.005	0.014	49.600	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	480	LYS	1	0.910	0.945	49.871	-0.017	-0.017	0.000	0.000	0.000	0.000
426	A	481	ASP	-1	-0.894	-0.940	51.864	0.013	0.013	0.000	0.000	0.000	0.000
427	A	482	ALA	0	-0.005	-0.006	46.539	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	483	GLY	0	0.031	0.021	46.604	0.000	0.000	0.000	0.000	0.000	0.000
429	A	484	MET	0	-0.047	-0.004	46.016	0.001	0.001	0.000	0.000	0.000	0.000
430	A	485	PRO	0	0.032	0.008	48.235	0.001	0.001	0.000	0.000	0.000	0.000
431	A	486	ILE	0	-0.008	0.002	48.501	0.000	0.000	0.000	0.000	0.000	0.000
432	A	487	GLN	0	0.017	-0.002	52.510	0.000	0.000	0.000	0.000	0.000	0.000
433	A	488	GLY	0	0.046	0.019	56.097	0.000	0.000	0.000	0.000	0.000	0.000
434	A	489	GLN	0	0.025	0.008	58.394	0.000	0.000	0.000	0.000	0.000	0.000
435	A	490	PRO	0	-0.016	0.009	55.678	0.000	0.000	0.000	0.000	0.000	0.000
436	A	491	CYS	0	0.018	0.024	55.930	0.000	0.000	0.000	0.000	0.000	0.000
437	A	492	PHE	0	0.036	0.021	55.876	0.000	0.000	0.000	0.000	0.000	0.000
438	A	493	CYS	0	-0.028	-0.018	56.726	0.001	0.001	0.000	0.000	0.000	0.000
439	A	494	LYS	1	0.979	1.003	57.256	-0.033	-0.033	0.000	0.000	0.000	0.000
440	A	495	TYR	0	-0.024	-0.021	57.004	0.001	0.001	0.000	0.000	0.000	0.000
441	A	496	ALA	0	0.011	0.000	55.163	0.000	0.000	0.000	0.000	0.000	0.000
442	A	497	GLN	0	0.031	0.014	55.594	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	498	GLY	0	0.033	0.022	53.723	0.000	0.000	0.000	0.000	0.000	0.000
444	A	499	ALA	0	-0.051	-0.048	48.723	0.000	0.000	0.000	0.000	0.000	0.000
445	A	500	ASP	-1	-0.828	-0.920	50.529	0.049	0.049	0.000	0.000	0.000	0.000
446	A	501	SER	0	-0.010	-0.005	52.316	0.000	0.000	0.000	0.000	0.000	0.000
447	A	502	VAL	0	-0.054	-0.018	47.651	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	503	GLU	-1	-0.818	-0.892	48.124	0.052	0.052	0.000	0.000	0.000	0.000
449	A	504	PRO	0	0.105	0.046	50.340	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	505	MET	0	-0.020	-0.002	53.269	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	506	PHE	0	-0.018	-0.038	46.505	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	507	ARG	1	0.893	0.932	48.260	-0.052	-0.052	0.000	0.000	0.000	0.000
453	A	508	HIS	0	0.021	0.016	51.729	0.000	0.000	0.000	0.000	0.000	0.000
454	A	509	LEU	0	-0.050	-0.015	52.121	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	510	LYS	1	0.827	0.901	45.053	-0.050	-0.050	0.000	0.000	0.000	0.000
456	A	511	ASN	0	-0.007	-0.005	51.328	0.000	0.000	0.000	0.000	0.000	0.000
457	A	512	THR	0	-0.026	-0.018	54.215	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	513	TYR	0	-0.020	-0.014	54.119	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	514	SER	0	0.051	0.022	53.124	0.001	0.001	0.000	0.000	0.000	0.000
460	A	515	GLY	0	0.034	0.010	51.674	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	516	LEU	0	-0.084	-0.038	50.159	0.000	0.000	0.000	0.000	0.000	0.000
462	A	517	GLN	0	0.055	0.029	47.268	0.001	0.001	0.000	0.000	0.000	0.000
463	A	518	LEU	0	-0.029	-0.022	44.976	0.002	0.002	0.000	0.000	0.000	0.000
464	A	519	ILE	0	0.015	0.018	47.076	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	520	ILE	0	-0.031	-0.025	47.270	0.002	0.002	0.000	0.000	0.000	0.000
466	A	521	VAL	0	0.036	0.014	47.652	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	522	ILE	0	-0.006	-0.013	49.110	0.001	0.001	0.000	0.000	0.000	0.000
468	A	523	LEU	0	0.021	0.016	46.380	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	524	PRO	0	0.044	0.008	51.110	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	525	GLY	0	-0.004	-0.016	49.147	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	526	LYS	1	0.846	0.908	44.248	-0.058	-0.058	0.000	0.000	0.000	0.000
472	A	527	THR	0	0.035	0.010	46.955	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	528	PRO	0	0.049	0.008	45.868	0.001	0.001	0.000	0.000	0.000	0.000
474	A	529	VAL	0	0.045	0.033	45.903	0.002	0.002	0.000	0.000	0.000	0.000
475	A	530	TYR	0	-0.031	-0.005	39.021	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	531	ALA	0	0.014	0.002	41.606	0.002	0.002	0.000	0.000	0.000	0.000
477	A	532	GLU	-1	-0.770	-0.849	42.430	0.063	0.063	0.000	0.000	0.000	0.000
478	A	533	VAL	0	-0.007	-0.014	44.285	0.000	0.000	0.000	0.000	0.000	0.000
479	A	534	LYS	1	0.812	0.919	39.333	-0.062	-0.062	0.000	0.000	0.000	0.000
480	A	535	ARG	1	0.858	0.886	40.135	-0.068	-0.068	0.000	0.000	0.000	0.000
481	A	536	VAL	0	0.025	0.014	41.172	0.001	0.001	0.000	0.000	0.000	0.000
482	A	537	GLY	0	0.003	-0.001	43.438	0.000	0.000	0.000	0.000	0.000	0.000
483	A	538	ASP	-1	-0.770	-0.884	37.650	0.073	0.073	0.000	0.000	0.000	0.000
484	A	539	THR	0	-0.050	-0.026	37.440	0.000	0.000	0.000	0.000	0.000	0.000
485	A	540	LEU	0	-0.021	0.002	39.916	0.001	0.001	0.000	0.000	0.000	0.000
486	A	541	LEU	0	-0.015	-0.009	43.565	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	542	GLY	0	0.043	0.041	41.445	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	543	MET	0	0.020	0.010	42.351	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	544	ALA	0	0.001	0.017	42.042	0.003	0.003	0.000	0.000	0.000	0.000
490	A	545	THR	0	0.063	0.035	42.225	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	546	GLN	0	-0.061	-0.043	41.979	0.004	0.004	0.000	0.000	0.000	0.000
492	A	547	CYS	0	-0.047	-0.010	44.152	0.000	0.000	0.000	0.000	0.000	0.000
493	A	548	VAL	0	0.001	0.009	45.577	0.000	0.000	0.000	0.000	0.000	0.000
494	A	549	GLN	0	0.060	0.027	45.955	0.000	0.000	0.000	0.000	0.000	0.000
495	A	550	VAL	0	0.106	0.048	49.910	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	551	LYS	1	0.937	0.977	47.717	-0.046	-0.046	0.000	0.000	0.000	0.000
497	A	552	ASN	0	-0.048	-0.035	47.455	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	553	VAL	0	0.017	0.022	51.589	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	554	ILE	0	0.037	0.027	53.710	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	555	LYS	1	0.859	0.935	50.852	-0.035	-0.035	0.000	0.000	0.000	0.000
501	A	556	THR	0	0.088	0.037	53.294	0.001	0.001	0.000	0.000	0.000	0.000
502	A	557	SER	0	-0.026	-0.008	50.391	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	558	PRO	0	0.094	0.033	50.644	0.002	0.002	0.000	0.000	0.000	0.000
504	A	559	GLN	0	0.047	0.052	44.844	0.000	0.000	0.000	0.000	0.000	0.000
505	A	560	THR	0	-0.009	-0.004	45.986	0.003	0.003	0.000	0.000	0.000	0.000
506	A	561	LEU	0	0.028	0.010	46.544	0.002	0.002	0.000	0.000	0.000	0.000
507	A	562	SER	0	0.020	-0.004	46.103	0.001	0.001	0.000	0.000	0.000	0.000
508	A	563	ASN	0	0.009	-0.011	41.377	0.002	0.002	0.000	0.000	0.000	0.000
509	A	564	LEU	0	-0.075	-0.037	42.449	0.003	0.003	0.000	0.000	0.000	0.000
510	A	565	CYS	0	-0.016	-0.007	44.158	0.001	0.001	0.000	0.000	0.000	0.000
511	A	566	LEU	0	0.007	0.019	39.177	0.000	0.000	0.000	0.000	0.000	0.000
512	A	567	LYS	1	0.882	0.950	39.024	-0.046	-0.046	0.000	0.000	0.000	0.000
513	A	568	ILE	0	0.000	-0.010	40.244	0.002	0.002	0.000	0.000	0.000	0.000
514	A	569	ASN	0	0.033	-0.004	40.733	0.000	0.000	0.000	0.000	0.000	0.000
515	A	570	VAL	0	0.017	0.015	35.376	0.000	0.000	0.000	0.000	0.000	0.000
516	A	571	LYS	1	0.759	0.891	37.764	-0.057	-0.057	0.000	0.000	0.000	0.000
517	A	572	LEU	0	-0.018	-0.006	39.458	0.002	0.002	0.000	0.000	0.000	0.000
518	A	573	GLY	0	0.003	0.015	37.511	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	574	GLY	0	-0.004	0.014	37.787	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	575	ILE	0	-0.028	-0.019	34.441	0.003	0.003	0.000	0.000	0.000	0.000
521	A	576	ASN	0	0.030	-0.003	37.527	-0.004	-0.004	0.000	0.000	0.000	0.000
522	A	577	ASN	0	-0.017	-0.012	35.587	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	578	ILE	0	0.030	0.025	33.663	0.003	0.003	0.000	0.000	0.000	0.000
524	A	579	LEU	0	0.032	0.019	28.627	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	580	VAL	0	-0.013	-0.007	32.873	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	581	PRO	0	0.019	-0.006	31.831	-0.003	-0.003	0.000	0.000	0.000	0.000
527	A	582	HIS	0	0.068	0.042	30.889	-0.003	-0.003	0.000	0.000	0.000	0.000
528	A	583	GLN	0	0.020	0.018	31.572	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	584	ARG	1	0.831	0.921	26.985	0.022	0.022	0.000	0.000	0.000	0.000
530	A	585	PRO	0	-0.013	-0.005	22.551	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	586	SER	0	0.068	0.016	22.123	0.008	0.008	0.000	0.000	0.000	0.000
532	A	587	VAL	0	-0.029	-0.013	19.262	0.000	0.000	0.000	0.000	0.000	0.000
533	A	588	PHE	0	-0.057	-0.041	21.506	0.009	0.009	0.000	0.000	0.000	0.000
534	A	589	GLN	0	-0.007	0.013	24.312	0.003	0.003	0.000	0.000	0.000	0.000
535	A	590	GLN	0	0.030	0.026	20.554	-0.013	-0.013	0.000	0.000	0.000	0.000
536	A	591	PRO	0	-0.013	-0.001	23.228	0.006	0.006	0.000	0.000	0.000	0.000
537	A	592	VAL	0	0.029	0.024	19.288	-0.005	-0.005	0.000	0.000	0.000	0.000
538	A	593	ILE	0	-0.057	-0.014	19.677	0.010	0.010	0.000	0.000	0.000	0.000
539	A	594	PHE	0	0.037	0.011	19.403	0.006	0.006	0.000	0.000	0.000	0.000
540	A	595	LEU	0	0.027	0.006	17.179	0.006	0.006	0.000	0.000	0.000	0.000
541	A	596	GLY	0	-0.025	-0.005	19.546	0.001	0.001	0.000	0.000	0.000	0.000
542	A	597	ALA	0	0.016	-0.006	18.818	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	598	ASP	-1	-0.830	-0.908	20.624	0.202	0.202	0.000	0.000	0.000	0.000
544	A	599	VAL	0	0.004	-0.001	20.354	-0.004	-0.004	0.000	0.000	0.000	0.000
545	A	600	THR	0	-0.043	0.005	23.199	-0.005	-0.005	0.000	0.000	0.000	0.000
546	A	601	HIS	0	0.060	0.030	22.336	-0.028	-0.028	0.000	0.000	0.000	0.000
547	A	602	PRO	0	-0.028	-0.008	27.664	-0.013	-0.013	0.000	0.000	0.000	0.000
548	A	603	PRO	0	-0.001	-0.007	30.280	0.005	0.005	0.000	0.000	0.000	0.000
549	A	604	ALA	0	0.009	-0.005	32.472	0.004	0.004	0.000	0.000	0.000	0.000
550	A	605	GLY	0	0.036	0.032	33.281	-0.007	-0.007	0.000	0.000	0.000	0.000
551	A	606	ASP	-1	-0.860	-0.935	32.056	0.149	0.149	0.000	0.000	0.000	0.000
552	A	607	GLY	0	0.014	0.018	33.478	0.004	0.004	0.000	0.000	0.000	0.000
553	A	608	LYS	1	0.904	0.938	33.464	-0.135	-0.135	0.000	0.000	0.000	0.000
554	A	609	LYS	1	0.870	0.939	33.575	-0.109	-0.109	0.000	0.000	0.000	0.000
555	A	610	PRO	0	0.045	0.036	30.010	0.006	0.006	0.000	0.000	0.000	0.000
556	A	611	SER	0	0.004	-0.023	25.752	-0.013	-0.013	0.000	0.000	0.000	0.000
557	A	612	ILE	0	-0.044	-0.008	27.300	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	613	ALA	0	0.017	0.016	22.442	0.009	0.009	0.000	0.000	0.000	0.000
559	A	614	ALA	0	0.008	0.002	23.757	-0.013	-0.013	0.000	0.000	0.000	0.000
560	A	615	VAL	0	0.012	0.000	20.522	0.016	0.016	0.000	0.000	0.000	0.000
561	A	616	VAL	0	-0.031	-0.008	23.058	-0.015	-0.015	0.000	0.000	0.000	0.000
562	A	617	GLY	0	0.063	0.016	22.682	0.008	0.008	0.000	0.000	0.000	0.000
563	A	618	SER	0	-0.020	-0.011	23.704	-0.004	-0.004	0.000	0.000	0.000	0.000
564	A	619	MET	0	-0.059	-0.029	25.620	0.000	0.000	0.000	0.000	0.000	0.000
565	A	620	ASP	-1	-0.799	-0.886	28.136	0.026	0.026	0.000	0.000	0.000	0.000
566	A	621	ALA	0	0.043	0.007	27.209	0.002	0.002	0.000	0.000	0.000	0.000
567	A	622	HIS	0	-0.023	0.014	28.160	-0.008	-0.008	0.000	0.000	0.000	0.000
568	A	623	PRO	0	0.009	0.023	25.142	-0.005	-0.005	0.000	0.000	0.000	0.000
569	A	624	SER	0	-0.016	-0.042	28.070	0.001	0.001	0.000	0.000	0.000	0.000
570	A	625	ARG	1	0.882	0.938	30.840	-0.035	-0.035	0.000	0.000	0.000	0.000
571	A	626	TYR	0	-0.026	-0.034	24.232	0.002	0.002	0.000	0.000	0.000	0.000
572	A	627	CYS	0	-0.012	0.011	27.941	-0.004	-0.004	0.000	0.000	0.000	0.000
573	A	628	ALA	0	-0.027	-0.029	27.285	0.006	0.006	0.000	0.000	0.000	0.000
574	A	629	THR	0	0.020	0.023	25.416	-0.003	-0.003	0.000	0.000	0.000	0.000
575	A	630	VAL	0	0.002	-0.011	26.542	0.009	0.009	0.000	0.000	0.000	0.000
576	A	631	ARG	1	0.799	0.849	25.176	-0.163	-0.163	0.000	0.000	0.000	0.000
577	A	632	VAL	0	-0.028	-0.005	27.226	0.002	0.002	0.000	0.000	0.000	0.000
578	A	633	GLN	0	0.003	-0.011	21.159	0.001	0.001	0.000	0.000	0.000	0.000
579	A	634	ARG	1	0.982	0.986	25.621	-0.203	-0.203	0.000	0.000	0.000	0.000
580	A	635	PRO	0	-0.003	-0.018	26.227	0.009	0.009	0.000	0.000	0.000	0.000
581	A	636	ARG	1	0.827	0.903	25.073	-0.171	-0.171	0.000	0.000	0.000	0.000
582	A	637	GLN	0	0.017	0.026	20.774	-0.004	-0.004	0.000	0.000	0.000	0.000
583	A	638	GLU	-1	-0.769	-0.872	17.992	0.333	0.333	0.000	0.000	0.000	0.000
584	A	639	ILE	0	0.010	0.020	14.257	-0.003	-0.003	0.000	0.000	0.000	0.000
585	A	640	ILE	0	-0.026	-0.005	17.512	-0.038	-0.038	0.000	0.000	0.000	0.000
586	A	641	GLN	0	0.004	0.002	18.392	0.013	0.013	0.000	0.000	0.000	0.000
587	A	642	ASP	-1	-0.755	-0.849	19.964	0.215	0.215	0.000	0.000	0.000	0.000
588	A	643	LEU	0	0.004	0.008	15.566	-0.021	-0.021	0.000	0.000	0.000	0.000
589	A	644	ALA	0	0.056	0.036	18.116	-0.021	-0.021	0.000	0.000	0.000	0.000
590	A	645	SER	0	-0.045	-0.055	19.255	-0.028	-0.028	0.000	0.000	0.000	0.000
591	A	646	MET	0	-0.008	0.019	22.037	-0.021	-0.021	0.000	0.000	0.000	0.000
592	A	647	VAL	0	0.022	0.004	17.782	-0.018	-0.018	0.000	0.000	0.000	0.000
593	A	648	ARG	1	0.972	0.981	21.016	-0.181	-0.181	0.000	0.000	0.000	0.000
594	A	649	GLU	-1	-0.819	-0.885	22.714	0.120	0.120	0.000	0.000	0.000	0.000
595	A	650	LEU	0	-0.040	-0.021	23.003	-0.014	-0.014	0.000	0.000	0.000	0.000
596	A	651	LEU	0	0.025	0.013	19.189	-0.014	-0.014	0.000	0.000	0.000	0.000
597	A	652	ILE	0	0.031	0.021	23.685	-0.014	-0.014	0.000	0.000	0.000	0.000
598	A	653	GLN	0	0.042	0.021	27.146	-0.015	-0.015	0.000	0.000	0.000	0.000
599	A	654	PHE	0	0.044	0.014	25.236	-0.008	-0.008	0.000	0.000	0.000	0.000
600	A	655	TYR	0	0.031	0.028	26.412	-0.009	-0.009	0.000	0.000	0.000	0.000
601	A	656	LYS	1	0.843	0.916	28.154	-0.047	-0.047	0.000	0.000	0.000	0.000
602	A	657	SER	0	-0.023	-0.004	30.080	-0.004	-0.004	0.000	0.000	0.000	0.000
603	A	658	THR	0	-0.034	-0.014	27.792	-0.005	-0.005	0.000	0.000	0.000	0.000
604	A	659	ARG	1	0.892	0.946	30.124	-0.026	-0.026	0.000	0.000	0.000	0.000
605	A	660	PHE	0	0.042	0.026	26.469	-0.001	-0.001	0.000	0.000	0.000	0.000
606	A	661	LYS	1	0.837	0.893	23.099	-0.030	-0.030	0.000	0.000	0.000	0.000
607	A	662	PRO	0	-0.037	-0.011	20.783	-0.012	-0.012	0.000	0.000	0.000	0.000
608	A	663	THR	0	0.043	0.011	19.454	0.004	0.004	0.000	0.000	0.000	0.000
609	A	664	ARG	1	0.839	0.928	15.769	0.147	0.147	0.000	0.000	0.000	0.000
610	A	665	ILE	0	0.021	0.003	14.968	0.027	0.027	0.000	0.000	0.000	0.000
611	A	666	ILE	0	0.008	0.011	14.771	-0.023	-0.023	0.000	0.000	0.000	0.000
612	A	667	PHE	0	0.003	-0.003	13.364	0.016	0.016	0.000	0.000	0.000	0.000
613	A	668	TYR	0	0.020	-0.012	15.025	0.023	0.023	0.000	0.000	0.000	0.000
614	A	669	ARG	1	0.715	0.818	15.212	-0.367	-0.367	0.000	0.000	0.000	0.000
615	A	670	ASP	-1	-0.782	-0.871	17.347	0.231	0.231	0.000	0.000	0.000	0.000
616	A	671	GLY	0	-0.018	-0.012	19.275	0.016	0.016	0.000	0.000	0.000	0.000
617	A	672	VAL	0	-0.010	-0.009	15.084	0.024	0.024	0.000	0.000	0.000	0.000
618	A	673	SER	0	-0.049	-0.044	17.927	-0.032	-0.032	0.000	0.000	0.000	0.000
619	A	674	GLU	-1	-0.824	-0.879	14.912	0.346	0.346	0.000	0.000	0.000	0.000
620	A	675	GLY	0	0.018	0.010	13.314	0.104	0.104	0.000	0.000	0.000	0.000
621	A	676	GLN	0	0.004	-0.011	13.291	0.054	0.054	0.000	0.000	0.000	0.000
622	A	677	PHE	0	0.048	0.025	9.186	0.022	0.022	0.000	0.000	0.000	0.000
623	A	678	ARG	1	0.968	0.978	7.158	-0.689	-0.689	0.000	0.000	0.000	0.000
624	A	679	GLN	0	-0.027	-0.004	8.136	-0.020	-0.020	0.000	0.000	0.000	0.000
625	A	680	VAL	0	0.010	-0.004	10.715	-0.023	-0.023	0.000	0.000	0.000	0.000
626	A	681	LEU	0	-0.009	0.015	4.389	-0.145	-0.056	-0.001	-0.006	-0.082	0.000
627	A	682	TYR	0	0.028	-0.003	2.616	-2.108	-0.533	0.818	-0.668	-1.724	-0.009
628	A	683	TYR	0	-0.020	0.000	7.969	-0.077	-0.077	0.000	0.000	0.000	0.000
629	A	684	GLU	-1	-0.715	-0.855	11.803	0.340	0.340	0.000	0.000	0.000	0.000
630	A	685	LEU	0	0.007	0.013	6.051	-0.073	-0.073	0.000	0.000	0.000	0.000
631	A	686	LEU	0	0.038	0.014	8.303	-0.077	-0.077	0.000	0.000	0.000	0.000
632	A	687	ALA	0	-0.038	-0.007	11.485	-0.080	-0.080	0.000	0.000	0.000	0.000
633	A	688	ILE	0	-0.010	-0.015	13.042	-0.054	-0.054	0.000	0.000	0.000	0.000
634	A	689	ARG	1	0.826	0.896	8.750	-0.035	-0.035	0.000	0.000	0.000	0.000
635	A	690	GLU	-1	-0.844	-0.932	13.446	0.288	0.288	0.000	0.000	0.000	0.000
636	A	691	ALA	0	-0.090	-0.041	16.402	-0.032	-0.032	0.000	0.000	0.000	0.000
637	A	692	CYS	0	-0.089	-0.042	16.392	-0.036	-0.036	0.000	0.000	0.000	0.000
638	A	693	ILE	0	0.053	0.018	15.551	-0.024	-0.024	0.000	0.000	0.000	0.000
639	A	694	SER	0	-0.070	-0.026	18.541	-0.009	-0.009	0.000	0.000	0.000	0.000
640	A	695	LEU	0	-0.079	-0.013	21.481	-0.010	-0.010	0.000	0.000	0.000	0.000
641	A	696	GLU	-1	-0.806	-0.889	22.266	0.042	0.042	0.000	0.000	0.000	0.000
642	A	697	LYS	1	0.978	0.987	21.265	-0.076	-0.076	0.000	0.000	0.000	0.000
643	A	698	ASP	-1	-0.855	-0.935	19.542	0.027	0.027	0.000	0.000	0.000	0.000
644	A	699	TYR	0	-0.079	-0.045	19.507	-0.015	-0.015	0.000	0.000	0.000	0.000
645	A	700	GLN	0	0.031	0.014	11.812	0.049	0.049	0.000	0.000	0.000	0.000
646	A	701	PRO	0	-0.026	-0.004	15.419	-0.038	-0.038	0.000	0.000	0.000	0.000
647	A	702	GLY	0	0.045	0.030	12.402	0.000	0.000	0.000	0.000	0.000	0.000
648	A	703	ILE	0	-0.019	-0.020	10.624	0.046	0.046	0.000	0.000	0.000	0.000
649	A	704	THR	0	-0.014	-0.020	10.081	-0.094	-0.094	0.000	0.000	0.000	0.000
650	A	705	TYR	0	-0.045	-0.024	8.925	0.114	0.114	0.000	0.000	0.000	0.000
651	A	706	ILE	0	0.022	-0.003	11.124	0.037	0.037	0.000	0.000	0.000	0.000
652	A	707	VAL	0	0.004	0.017	12.283	-0.027	-0.027	0.000	0.000	0.000	0.000
653	A	708	VAL	0	-0.023	-0.022	14.587	-0.017	-0.017	0.000	0.000	0.000	0.000
654	A	709	GLN	0	0.051	0.027	16.387	0.020	0.020	0.000	0.000	0.000	0.000
655	A	710	LYS	1	0.829	0.913	19.819	-0.176	-0.176	0.000	0.000	0.000	0.000
656	A	711	ARG	1	0.888	0.916	22.074	-0.191	-0.191	0.000	0.000	0.000	0.000
657	A	712	HIS	0	0.045	0.055	20.111	0.008	0.008	0.000	0.000	0.000	0.000
658	A	713	HIS	1	0.832	0.885	22.167	-0.142	-0.142	0.000	0.000	0.000	0.000
659	A	714	THR	0	0.064	0.052	20.693	-0.013	-0.013	0.000	0.000	0.000	0.000
660	A	715	ARG	1	0.756	0.861	23.833	-0.084	-0.084	0.000	0.000	0.000	0.000
661	A	716	LEU	0	0.025	0.010	24.202	-0.003	-0.003	0.000	0.000	0.000	0.000
662	A	717	PHE	0	-0.015	-0.007	28.181	0.004	0.004	0.000	0.000	0.000	0.000
663	A	718	CYS	0	-0.028	-0.015	31.549	-0.003	-0.003	0.000	0.000	0.000	0.000
664	A	719	ALA	0	-0.001	0.009	32.687	0.002	0.002	0.000	0.000	0.000	0.000
665	A	720	ASP	-1	-0.760	-0.856	34.614	-0.011	-0.011	0.000	0.000	0.000	0.000
666	A	721	ARG	1	0.946	0.964	38.163	0.000	0.000	0.000	0.000	0.000	0.000
667	A	722	THR	0	-0.030	-0.024	41.015	0.002	0.002	0.000	0.000	0.000	0.000
668	A	723	GLU	-1	-0.796	-0.895	35.552	-0.009	-0.009	0.000	0.000	0.000	0.000
669	A	724	ARG	1	0.724	0.843	36.978	-0.014	-0.014	0.000	0.000	0.000	0.000
670	A	725	VAL	0	0.048	0.028	36.731	0.000	0.000	0.000	0.000	0.000	0.000
671	A	726	GLY	0	0.001	0.007	39.102	0.004	0.004	0.000	0.000	0.000	0.000
672	A	727	ARG	1	0.934	0.946	41.861	-0.021	-0.021	0.000	0.000	0.000	0.000
673	A	728	SER	0	-0.026	-0.019	38.509	0.001	0.001	0.000	0.000	0.000	0.000
674	A	729	GLY	0	0.039	0.010	38.284	0.003	0.003	0.000	0.000	0.000	0.000
675	A	730	ASN	0	-0.029	-0.021	34.088	0.004	0.004	0.000	0.000	0.000	0.000
676	A	731	ILE	0	0.064	0.021	28.602	-0.004	-0.004	0.000	0.000	0.000	0.000
677	A	732	PRO	0	0.004	-0.006	32.384	0.004	0.004	0.000	0.000	0.000	0.000
678	A	733	ALA	0	-0.003	0.013	30.727	0.003	0.003	0.000	0.000	0.000	0.000
679	A	734	GLY	0	0.010	-0.007	27.819	-0.006	-0.006	0.000	0.000	0.000	0.000
680	A	735	THR	0	-0.042	-0.012	27.446	-0.006	-0.006	0.000	0.000	0.000	0.000
681	A	736	THR	0	-0.035	-0.029	22.385	0.009	0.009	0.000	0.000	0.000	0.000
682	A	737	VAL	0	0.015	-0.007	20.702	-0.011	-0.011	0.000	0.000	0.000	0.000
683	A	738	ASP	-1	-0.749	-0.856	16.964	-0.040	-0.040	0.000	0.000	0.000	0.000
684	A	739	THR	0	0.006	-0.007	16.686	-0.011	-0.011	0.000	0.000	0.000	0.000
685	A	740	ASP	-1	-0.817	-0.909	18.598	-0.028	-0.028	0.000	0.000	0.000	0.000
686	A	741	ILE	0	-0.021	-0.009	18.388	0.006	0.006	0.000	0.000	0.000	0.000
687	A	742	THR	0	-0.056	-0.044	14.724	0.054	0.054	0.000	0.000	0.000	0.000
688	A	743	HIS	0	-0.019	0.007	7.764	-0.214	-0.214	0.000	0.000	0.000	0.000
689	A	744	PRO	0	0.074	0.037	10.190	-0.023	-0.023	0.000	0.000	0.000	0.000
690	A	745	TYR	0	-0.008	-0.003	2.960	-4.348	-2.613	0.740	-0.687	-1.788	-0.005
691	A	746	GLU	-1	-0.865	-0.954	6.892	1.186	1.186	0.000	0.000	0.000	0.000
692	A	747	PHE	0	0.088	0.043	8.134	-0.214	-0.214	0.000	0.000	0.000	0.000
693	A	748	ASP	-1	-0.782	-0.898	10.715	0.330	0.330	0.000	0.000	0.000	0.000
694	A	749	PHE	0	0.018	0.005	13.070	-0.080	-0.080	0.000	0.000	0.000	0.000
695	A	750	TYR	0	-0.008	0.001	16.891	0.033	0.033	0.000	0.000	0.000	0.000
696	A	751	LEU	0	0.032	0.010	20.310	-0.024	-0.024	0.000	0.000	0.000	0.000
697	A	752	CYS	0	-0.038	-0.007	23.147	0.018	0.018	0.000	0.000	0.000	0.000
698	A	753	SER	0	0.032	0.026	25.786	-0.013	-0.013	0.000	0.000	0.000	0.000
699	A	754	HIS	0	-0.016	0.003	27.585	-0.003	-0.003	0.000	0.000	0.000	0.000
700	A	755	ALA	0	0.059	0.024	30.814	-0.002	-0.002	0.000	0.000	0.000	0.000
701	A	756	GLY	0	-0.019	-0.012	33.832	0.004	0.004	0.000	0.000	0.000	0.000
702	A	757	ILE	0	0.006	-0.005	34.542	-0.003	-0.003	0.000	0.000	0.000	0.000
703	A	758	GLN	0	-0.041	-0.014	37.024	0.001	0.001	0.000	0.000	0.000	0.000
704	A	759	GLY	0	0.030	0.021	36.220	0.004	0.004	0.000	0.000	0.000	0.000
705	A	760	THR	0	0.017	0.023	32.838	-0.002	-0.002	0.000	0.000	0.000	0.000
706	A	761	SER	0	0.042	0.001	29.745	0.008	0.008	0.000	0.000	0.000	0.000
707	A	762	ARG	1	0.909	0.969	25.603	-0.123	-0.123	0.000	0.000	0.000	0.000
708	A	763	PRO	0	0.025	0.016	23.777	0.005	0.005	0.000	0.000	0.000	0.000
709	A	764	SER	0	-0.030	-0.025	22.069	0.018	0.018	0.000	0.000	0.000	0.000
710	A	765	HIS	0	-0.068	-0.030	15.082	-0.022	-0.022	0.000	0.000	0.000	0.000
711	A	766	TYR	0	0.008	-0.004	16.636	0.033	0.033	0.000	0.000	0.000	0.000
712	A	767	HIS	1	0.865	0.915	11.027	-0.587	-0.587	0.000	0.000	0.000	0.000
713	A	768	VAL	0	0.010	0.014	10.342	0.054	0.054	0.000	0.000	0.000	0.000
714	A	769	LEU	0	-0.016	-0.009	7.355	0.000	0.000	0.000	0.000	0.000	0.000
715	A	770	TRP	0	-0.005	-0.033	2.081	-2.366	-2.720	5.094	-1.799	-2.940	-0.016
716	A	771	ASP	-1	-0.775	-0.886	6.897	-0.107	-0.107	0.000	0.000	0.000	0.000
717	A	772	ASP	-1	-0.749	-0.821	8.002	-0.590	-0.590	0.000	0.000	0.000	0.000
718	A	773	ASN	0	-0.063	-0.045	9.476	0.042	0.042	0.000	0.000	0.000	0.000
719	A	774	CYS	0	-0.020	0.003	11.540	0.006	0.006	0.000	0.000	0.000	0.000
720	A	775	PHE	0	-0.005	-0.002	12.873	0.058	0.058	0.000	0.000	0.000	0.000
721	A	776	THR	0	0.074	0.030	14.930	-0.026	-0.026	0.000	0.000	0.000	0.000
722	A	777	ALA	0	0.022	0.004	17.112	0.028	0.028	0.000	0.000	0.000	0.000
723	A	778	ASP	-1	-0.755	-0.886	18.163	-0.090	-0.090	0.000	0.000	0.000	0.000
724	A	779	GLU	-1	-0.799	-0.891	18.956	-0.086	-0.086	0.000	0.000	0.000	0.000
725	A	780	LEU	0	0.015	0.013	14.193	0.028	0.028	0.000	0.000	0.000	0.000
726	A	781	GLN	0	-0.048	-0.017	18.413	0.049	0.049	0.000	0.000	0.000	0.000
727	A	782	LEU	0	0.023	0.011	20.771	0.020	0.020	0.000	0.000	0.000	0.000
728	A	783	LEU	0	-0.009	0.005	18.916	0.016	0.016	0.000	0.000	0.000	0.000
729	A	784	THR	0	-0.016	-0.018	19.431	0.023	0.023	0.000	0.000	0.000	0.000
730	A	785	TYR	0	-0.003	-0.009	21.844	0.013	0.013	0.000	0.000	0.000	0.000
731	A	786	GLN	0	-0.027	-0.036	25.357	0.006	0.006	0.000	0.000	0.000	0.000
732	A	787	LEU	0	0.011	0.010	21.595	0.007	0.007	0.000	0.000	0.000	0.000
733	A	788	CYS	0	-0.077	-0.026	25.649	0.012	0.012	0.000	0.000	0.000	0.000
734	A	789	HIS	0	0.047	0.021	27.605	0.005	0.005	0.000	0.000	0.000	0.000
735	A	790	THR	0	-0.014	0.013	28.329	-0.003	-0.003	0.000	0.000	0.000	0.000
736	A	791	TYR	0	-0.018	-0.024	30.196	0.007	0.007	0.000	0.000	0.000	0.000
737	A	792	VAL	0	0.046	0.016	32.052	-0.002	-0.002	0.000	0.000	0.000	0.000
738	A	793	ARG	1	0.860	0.926	34.434	-0.071	-0.071	0.000	0.000	0.000	0.000
739	A	794	CYS	0	-0.032	-0.023	35.897	0.001	0.001	0.000	0.000	0.000	0.000
740	A	795	THR	0	-0.015	0.014	36.369	0.003	0.003	0.000	0.000	0.000	0.000
741	A	796	ARG	1	0.921	0.943	35.529	-0.042	-0.042	0.000	0.000	0.000	0.000
742	A	797	SER	0	0.004	0.011	30.235	0.003	0.003	0.000	0.000	0.000	0.000
743	A	798	VAL	0	-0.034	-0.011	28.351	0.003	0.003	0.000	0.000	0.000	0.000
744	A	799	SER	0	0.009	-0.002	26.806	-0.002	-0.002	0.000	0.000	0.000	0.000
745	A	800	ILE	0	-0.004	0.012	22.883	0.008	0.008	0.000	0.000	0.000	0.000
746	A	801	PRO	0	0.086	0.042	21.101	-0.007	-0.007	0.000	0.000	0.000	0.000
747	A	802	ALA	0	-0.005	-0.003	24.332	0.013	0.013	0.000	0.000	0.000	0.000
748	A	803	PRO	0	0.045	0.020	22.499	0.007	0.007	0.000	0.000	0.000	0.000
749	A	804	ALA	0	0.055	0.021	21.311	0.011	0.011	0.000	0.000	0.000	0.000
750	A	805	TYR	0	-0.040	-0.022	23.165	0.008	0.008	0.000	0.000	0.000	0.000
751	A	806	TYR	0	-0.016	-0.019	26.824	-0.001	-0.001	0.000	0.000	0.000	0.000
752	A	807	ALA	0	0.036	0.035	23.842	-0.001	-0.001	0.000	0.000	0.000	0.000
753	A	808	HIS	0	-0.068	-0.040	25.812	-0.005	-0.005	0.000	0.000	0.000	0.000
754	A	809	LEU	0	-0.052	-0.034	27.003	-0.004	-0.004	0.000	0.000	0.000	0.000
755	A	810	VAL	0	0.005	0.013	28.118	-0.005	-0.005	0.000	0.000	0.000	0.000
756	A	811	ALA	0	0.033	0.019	26.663	-0.002	-0.002	0.000	0.000	0.000	0.000
757	A	812	PHE	0	-0.027	-0.017	28.830	-0.006	-0.006	0.000	0.000	0.000	0.000
758	A	813	ARG	1	0.704	0.815	31.678	-0.084	-0.084	0.000	0.000	0.000	0.000
759	A	814	ALA	0	0.069	0.051	31.031	-0.005	-0.005	0.000	0.000	0.000	0.000
760	A	815	ARG	1	0.815	0.900	29.866	-0.141	-0.141	0.000	0.000	0.000	0.000
761	A	816	TYR	0	-0.077	-0.047	34.129	-0.006	-0.006	0.000	0.000	0.000	0.000
762	A	817	HIS	0	-0.013	-0.006	35.680	0.001	0.001	0.000	0.000	0.000	0.000
763	A	818	LEU	0	0.002	0.025	32.596	0.000	0.000	0.000	0.000	0.000	0.000
764	A	819	VAL	0	-0.120	-0.066	37.135	0.002	0.002	0.000	0.000	0.000	0.000
765	A	820	ASP	-1	-0.803	-0.868	40.358	0.073	0.073	0.000	0.000	0.000	0.000
766	A	838	ARG	1	1.038	1.013	38.266	-0.098	-0.098	0.000	0.000	0.000	0.000
767	A	839	ASP	-1	-0.893	-0.958	36.869	0.111	0.111	0.000	0.000	0.000	0.000
768	A	840	PRO	0	0.009	-0.006	33.556	0.001	0.001	0.000	0.000	0.000	0.000
769	A	841	GLN	0	0.015	0.010	34.725	0.003	0.003	0.000	0.000	0.000	0.000
770	A	842	ALA	0	0.016	0.022	36.971	-0.002	-0.002	0.000	0.000	0.000	0.000
771	A	843	LEU	0	-0.007	-0.014	32.922	0.001	0.001	0.000	0.000	0.000	0.000
772	A	844	ALA	0	0.001	0.002	32.741	0.003	0.003	0.000	0.000	0.000	0.000
773	A	845	LYS	1	0.877	0.935	33.720	-0.082	-0.082	0.000	0.000	0.000	0.000
774	A	846	ALA	0	-0.033	-0.015	36.370	-0.004	-0.004	0.000	0.000	0.000	0.000
775	A	847	VAL	0	-0.019	-0.017	31.131	-0.002	-0.002	0.000	0.000	0.000	0.000
776	A	848	GLN	0	-0.042	-0.004	31.208	0.000	0.000	0.000	0.000	0.000	0.000
777	A	849	ILE	0	-0.029	-0.026	32.739	-0.005	-0.005	0.000	0.000	0.000	0.000
778	A	850	HIS	0	0.073	0.048	36.216	0.003	0.003	0.000	0.000	0.000	0.000
779	A	851	GLN	0	0.087	0.024	37.140	0.002	0.002	0.000	0.000	0.000	0.000
780	A	852	ASP	-1	-0.863	-0.922	37.961	0.050	0.050	0.000	0.000	0.000	0.000
781	A	853	THR	0	-0.100	-0.063	38.099	-0.003	-0.003	0.000	0.000	0.000	0.000
782	A	854	LEU	0	-0.014	-0.002	32.088	0.002	0.002	0.000	0.000	0.000	0.000
783	A	855	ARG	1	0.895	0.944	32.960	-0.051	-0.051	0.000	0.000	0.000	0.000
784	A	856	THR	0	0.011	0.007	34.892	-0.005	-0.005	0.000	0.000	0.000	0.000
785	A	857	MET	0	0.021	0.050	31.532	0.008	0.008	0.000	0.000	0.000	0.000
786	A	858	TYR	0	0.039	0.008	32.129	0.000	0.000	0.000	0.000	0.000	0.000
787	A	859	PHE	0	0.032	0.025	30.673	-0.001	-0.001	0.000	0.000	0.000	0.000
788	A	860	ALA	0	0.000	0.010	34.335	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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