FMO DATABASE

FMODB ID: 5N3NZ

Calculation Name: 2WTB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WTB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZPI5

Base Structure: X-ray

Registration Date: 2023-09-26

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	680
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14884707.212036
FMO2-HF: Nuclear repulsion	14625131.391068
FMO2-HF: Total energy	-259575.820969
FMO2-MP2: Total energy	-260328.841834

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:7:GLY)

Summations of interaction energy for fragment #1(A:7:GLY)

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.
-11.543	-6.823	6.735	-5.729	-5.726	-0.009

Interaction energy analysis for fragmet #1(A:7:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.009

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	9	THR	0	-0.034	-0.036	3.795	-0.192	2.238	-0.021	-1.443	-0.966	0.005
4	A	10	VAL	0	-0.018	0.002	7.101	-0.098	-0.098	0.000	0.000	0.000	0.000
5	A	11	MET	0	-0.015	-0.001	10.393	0.149	0.149	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.944	-0.960	13.744	-0.310	-0.310	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.020	-0.012	17.043	0.031	0.031	0.000	0.000	0.000	0.000
8	A	14	GLY	0	-0.007	0.009	20.472	0.015	0.015	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.040	0.009	22.962	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	16	ASP	-1	-0.841	-0.908	24.786	-0.121	-0.121	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.029	0.008	25.159	0.008	0.008	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.063	-0.019	20.718	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	19	ALA	0	0.039	0.019	17.869	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	20	VAL	0	-0.025	-0.013	15.040	0.022	0.022	0.000	0.000	0.000	0.000
15	A	21	ILE	0	0.027	0.006	10.585	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	22	THR	0	-0.012	-0.014	9.368	0.150	0.150	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.004	-0.017	6.916	-0.312	-0.312	0.000	0.000	0.000	0.000
18	A	24	ILE	0	-0.041	-0.028	4.922	0.549	0.549	0.000	0.000	0.000	0.000
19	A	25	ASN	0	0.030	0.002	2.035	-1.930	-1.816	5.696	-3.174	-2.636	-0.010
20	A	26	PRO	0	-0.042	0.009	3.364	-0.996	-1.263	0.036	0.269	-0.038	0.000
21	A	27	PRO	0	0.035	0.007	6.333	0.709	0.709	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.028	-0.042	8.781	-0.331	-0.331	0.000	0.000	0.000	0.000
23	A	29	ASN	0	-0.008	0.016	5.642	0.030	0.030	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.001	0.010	6.557	-0.711	-0.711	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.021	0.004	5.450	0.567	0.567	0.000	0.000	0.000	0.000
26	A	32	SER	0	0.053	0.036	2.369	-2.774	-2.034	0.267	-0.484	-0.523	0.002
27	A	33	PHE	0	0.054	0.005	5.570	-0.608	-0.608	0.000	0.000	0.000	0.000
28	A	34	ASP	-1	-0.891	-0.929	2.322	-5.574	-4.467	0.533	-0.653	-0.987	-0.005
29	A	35	VAL	0	-0.026	-0.015	2.967	-0.495	0.029	0.225	-0.238	-0.510	-0.001
30	A	36	LEU	0	0.011	0.000	5.082	0.473	0.545	-0.001	-0.006	-0.066	0.000
31	A	37	TYR	0	0.027	0.005	7.665	0.312	0.312	0.000	0.000	0.000	0.000
32	A	38	ASN	0	-0.032	-0.019	6.286	-0.861	-0.861	0.000	0.000	0.000	0.000
33	A	39	LEU	0	0.021	0.027	8.846	0.327	0.327	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.863	0.921	10.879	0.817	0.817	0.000	0.000	0.000	0.000
35	A	41	SER	0	0.010	0.003	12.182	0.142	0.142	0.000	0.000	0.000	0.000
36	A	42	ASN	0	0.026	0.013	11.108	0.038	0.038	0.000	0.000	0.000	0.000
37	A	43	TYR	0	0.038	-0.015	14.316	0.103	0.103	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.856	-0.914	16.762	-0.521	-0.521	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.864	-0.913	17.052	-0.546	-0.546	0.000	0.000	0.000	0.000
40	A	46	ALA	0	0.017	-0.008	18.502	0.061	0.061	0.000	0.000	0.000	0.000
41	A	47	LEU	0	-0.075	-0.045	20.149	0.055	0.055	0.000	0.000	0.000	0.000
42	A	48	SER	0	-0.027	-0.018	22.363	0.037	0.037	0.000	0.000	0.000	0.000
43	A	49	ARG	1	0.757	0.865	19.920	0.389	0.389	0.000	0.000	0.000	0.000
44	A	50	ASN	0	0.004	-0.018	24.574	0.012	0.012	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.835	-0.878	24.621	-0.261	-0.261	0.000	0.000	0.000	0.000
46	A	52	VAL	0	-0.011	0.012	21.245	0.009	0.009	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.896	0.947	24.281	0.137	0.137	0.000	0.000	0.000	0.000
48	A	54	ALA	0	-0.005	-0.013	23.307	0.011	0.011	0.000	0.000	0.000	0.000
49	A	55	ILE	0	0.001	0.011	16.828	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	56	VAL	0	-0.024	-0.010	17.238	0.042	0.042	0.000	0.000	0.000	0.000
51	A	57	ILE	0	0.031	0.025	12.249	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	58	THR	0	0.041	0.015	12.912	0.094	0.094	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.032	0.044	9.916	-0.072	-0.072	0.000	0.000	0.000	0.000
54	A	60	ALA	0	-0.001	0.000	8.450	-0.076	-0.076	0.000	0.000	0.000	0.000
55	A	61	LYS	1	0.889	0.925	10.045	-0.952	-0.952	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.070	0.043	12.946	0.058	0.058	0.000	0.000	0.000	0.000
57	A	63	ARG	1	0.886	0.933	11.751	-0.801	-0.801	0.000	0.000	0.000	0.000
58	A	64	PHE	0	-0.038	0.016	11.308	0.074	0.074	0.000	0.000	0.000	0.000
59	A	65	SER	0	0.029	-0.005	8.812	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	66	GLY	0	-0.007	-0.022	10.231	-0.151	-0.151	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.006	0.019	10.879	-0.080	-0.080	0.000	0.000	0.000	0.000
62	A	68	PHE	0	0.016	0.018	10.086	0.133	0.133	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.884	-0.948	5.820	4.523	4.523	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.084	-0.034	8.462	-0.626	-0.626	0.000	0.000	0.000	0.000
65	A	83	GLU	-1	-0.841	-0.941	13.448	-0.181	-0.181	0.000	0.000	0.000	0.000
66	A	84	PRO	0	-0.023	0.004	14.827	0.050	0.050	0.000	0.000	0.000	0.000
67	A	85	LYS	1	0.949	0.975	18.203	0.173	0.173	0.000	0.000	0.000	0.000
68	A	86	ALA	0	0.031	0.014	18.918	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	87	GLY	0	0.079	0.026	19.095	0.023	0.023	0.000	0.000	0.000	0.000
70	A	88	TYR	0	-0.045	-0.003	14.398	-0.049	-0.049	0.000	0.000	0.000	0.000
71	A	89	ILE	0	0.022	-0.003	11.547	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	90	SER	0	0.000	0.006	15.588	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	91	ILE	0	-0.027	-0.008	18.153	0.007	0.007	0.000	0.000	0.000	0.000
74	A	92	ASP	-1	-0.817	-0.910	18.799	-0.234	-0.234	0.000	0.000	0.000	0.000
75	A	93	ILE	0	-0.080	-0.031	13.523	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	94	ILE	0	-0.001	-0.017	14.654	0.000	0.000	0.000	0.000	0.000	0.000
77	A	95	THR	0	-0.034	-0.027	17.650	0.025	0.025	0.000	0.000	0.000	0.000
78	A	96	ASP	-1	-0.834	-0.917	21.337	-0.150	-0.150	0.000	0.000	0.000	0.000
79	A	97	LEU	0	-0.072	-0.022	16.375	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	98	LEU	0	-0.030	-0.014	15.690	0.001	0.001	0.000	0.000	0.000	0.000
81	A	99	GLU	-1	-0.744	-0.864	19.480	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	100	ALA	0	-0.029	0.013	22.197	0.018	0.018	0.000	0.000	0.000	0.000
83	A	101	ALA	0	0.023	0.034	22.145	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	102	ARG	1	0.913	0.941	24.296	0.183	0.183	0.000	0.000	0.000	0.000
85	A	103	LYS	1	0.834	0.910	23.426	0.247	0.247	0.000	0.000	0.000	0.000
86	A	104	PRO	0	0.004	0.019	23.249	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	105	SER	0	0.032	0.021	18.812	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	106	VAL	0	-0.047	-0.016	19.933	0.026	0.026	0.000	0.000	0.000	0.000
89	A	107	ALA	0	0.033	0.017	17.010	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	108	ALA	0	-0.021	-0.026	16.710	0.011	0.011	0.000	0.000	0.000	0.000
91	A	109	ILE	0	-0.005	-0.021	16.098	0.033	0.033	0.000	0.000	0.000	0.000
92	A	110	ASP	-1	-0.773	-0.904	16.031	0.263	0.263	0.000	0.000	0.000	0.000
93	A	111	GLY	0	-0.014	-0.002	15.787	0.070	0.070	0.000	0.000	0.000	0.000
94	A	112	LEU	0	-0.132	-0.061	12.672	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	113	ALA	0	0.069	0.024	14.719	0.023	0.023	0.000	0.000	0.000	0.000
96	A	114	LEU	0	-0.051	-0.019	14.594	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	115	GLY	0	0.077	0.029	14.431	0.068	0.068	0.000	0.000	0.000	0.000
98	A	116	GLY	0	0.065	0.025	13.252	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	117	GLY	0	-0.023	-0.004	12.443	-0.068	-0.068	0.000	0.000	0.000	0.000
100	A	118	LEU	0	-0.036	-0.035	13.196	-0.075	-0.075	0.000	0.000	0.000	0.000
101	A	119	GLU	-1	-0.781	-0.915	16.238	0.119	0.119	0.000	0.000	0.000	0.000
102	A	120	LEU	0	0.034	0.019	11.446	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	121	ALA	0	0.010	-0.002	15.371	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	122	MET	0	-0.075	-0.027	17.348	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	123	ALA	0	0.018	0.023	18.030	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	124	CYS	0	-0.054	0.000	17.410	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	125	HIS	0	0.017	-0.008	20.276	0.021	0.021	0.000	0.000	0.000	0.000
108	A	126	ALA	0	-0.030	-0.007	22.617	0.009	0.009	0.000	0.000	0.000	0.000
109	A	127	ARG	1	0.789	0.881	20.320	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	128	ILE	0	0.021	0.018	21.246	0.004	0.004	0.000	0.000	0.000	0.000
111	A	129	SER	0	-0.010	-0.005	20.488	0.023	0.023	0.000	0.000	0.000	0.000
112	A	130	ALA	0	0.011	0.016	20.806	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	131	PRO	0	-0.022	-0.025	22.473	0.016	0.016	0.000	0.000	0.000	0.000
114	A	132	ALA	0	0.031	0.021	24.345	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	133	ALA	0	-0.029	0.001	19.402	0.027	0.027	0.000	0.000	0.000	0.000
116	A	134	GLN	0	-0.061	-0.046	19.486	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	135	LEU	0	0.032	0.013	18.883	0.034	0.034	0.000	0.000	0.000	0.000
118	A	136	GLY	0	0.043	0.011	19.563	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	137	LEU	0	0.017	0.027	18.904	0.029	0.029	0.000	0.000	0.000	0.000
120	A	138	PRO	0	0.019	0.003	18.018	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	139	GLU	-1	-0.812	-0.908	17.444	0.342	0.342	0.000	0.000	0.000	0.000
122	A	140	LEU	0	0.049	0.025	20.228	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	141	GLN	0	-0.062	-0.031	22.110	-0.038	-0.038	0.000	0.000	0.000	0.000
124	A	142	LEU	0	-0.050	-0.025	17.507	0.006	0.006	0.000	0.000	0.000	0.000
125	A	143	GLY	0	-0.015	-0.033	21.795	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	144	VAL	0	-0.024	-0.002	18.433	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	145	ILE	0	-0.017	-0.032	21.004	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	146	PRO	0	-0.044	-0.021	19.284	0.016	0.016	0.000	0.000	0.000	0.000
129	A	147	GLY	0	0.067	0.037	18.067	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	148	PHE	0	-0.032	-0.020	12.300	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	149	GLY	0	0.078	0.034	17.752	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	150	GLY	0	-0.018	-0.005	20.566	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	151	THR	0	-0.103	-0.102	21.843	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	152	GLN	0	0.000	0.006	24.463	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	153	ARG	1	0.772	0.845	21.081	0.040	0.040	0.000	0.000	0.000	0.000
136	A	154	LEU	0	0.037	0.028	23.877	0.000	0.000	0.000	0.000	0.000	0.000
137	A	155	PRO	0	-0.003	-0.018	25.534	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	156	ARG	1	0.882	0.965	28.193	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	157	LEU	0	-0.030	-0.013	24.258	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	158	VAL	0	-0.047	-0.021	26.874	0.001	0.001	0.000	0.000	0.000	0.000
141	A	159	GLY	0	-0.001	0.016	29.713	0.000	0.000	0.000	0.000	0.000	0.000
142	A	160	LEU	0	0.043	0.005	31.100	0.009	0.009	0.000	0.000	0.000	0.000
143	A	161	THR	0	0.035	0.006	32.526	0.006	0.006	0.000	0.000	0.000	0.000
144	A	162	LYS	1	0.937	0.981	29.301	-0.125	-0.125	0.000	0.000	0.000	0.000
145	A	163	ALA	0	0.028	0.021	27.963	0.013	0.013	0.000	0.000	0.000	0.000
146	A	164	LEU	0	0.015	0.005	28.161	0.014	0.014	0.000	0.000	0.000	0.000
147	A	165	GLU	-1	-0.891	-0.933	30.218	0.143	0.143	0.000	0.000	0.000	0.000
148	A	166	MET	0	-0.035	-0.021	24.116	0.008	0.008	0.000	0.000	0.000	0.000
149	A	167	ILE	0	0.019	0.011	24.511	0.021	0.021	0.000	0.000	0.000	0.000
150	A	168	LEU	0	-0.027	-0.011	26.065	0.013	0.013	0.000	0.000	0.000	0.000
151	A	169	THR	0	-0.075	-0.045	28.538	0.007	0.007	0.000	0.000	0.000	0.000
152	A	170	SER	0	-0.035	-0.010	23.735	0.024	0.024	0.000	0.000	0.000	0.000
153	A	171	LYS	1	0.891	0.951	23.501	-0.182	-0.182	0.000	0.000	0.000	0.000
154	A	172	PRO	0	-0.024	-0.020	21.512	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	173	VAL	0	-0.004	0.005	23.408	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	174	LYS	1	0.926	0.966	23.628	-0.233	-0.233	0.000	0.000	0.000	0.000
157	A	175	ALA	0	0.067	0.031	23.397	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	176	GLU	-1	-0.865	-0.936	24.820	0.140	0.140	0.000	0.000	0.000	0.000
159	A	177	GLU	-1	-0.890	-0.951	28.576	0.129	0.129	0.000	0.000	0.000	0.000
160	A	178	GLY	0	0.025	0.003	25.972	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	179	HIS	0	-0.104	-0.056	27.039	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	180	SER	0	-0.054	-0.026	28.640	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	181	LEU	0	-0.038	-0.019	28.526	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	182	GLY	0	-0.001	0.006	29.617	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	183	LEU	0	-0.061	-0.017	22.530	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	184	ILE	0	-0.036	-0.027	21.764	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.782	-0.879	25.179	0.019	0.019	0.000	0.000	0.000	0.000
168	A	186	ALA	0	-0.045	-0.033	25.929	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	187	VAL	0	-0.001	0.011	25.365	0.009	0.009	0.000	0.000	0.000	0.000
170	A	188	VAL	0	-0.005	0.009	24.280	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	189	PRO	0	0.048	0.010	24.825	0.021	0.021	0.000	0.000	0.000	0.000
172	A	190	PRO	0	0.055	0.015	20.873	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	191	ALA	0	-0.030	-0.010	21.229	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	192	GLU	-1	-0.907	-0.954	23.487	0.033	0.033	0.000	0.000	0.000	0.000
175	A	193	LEU	0	-0.039	0.007	18.073	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	194	VAL	0	0.079	0.018	17.464	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	195	THR	0	0.006	0.008	20.379	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	196	THR	0	-0.002	-0.015	23.946	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	197	ALA	0	0.007	0.006	20.769	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	198	ARG	1	0.915	0.939	20.711	0.107	0.107	0.000	0.000	0.000	0.000
181	A	199	ARG	1	0.932	0.975	23.490	0.003	0.003	0.000	0.000	0.000	0.000
182	A	200	TRP	0	0.040	0.008	25.009	0.002	0.002	0.000	0.000	0.000	0.000
183	A	201	ALA	0	0.027	0.000	23.145	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	202	LEU	0	0.018	-0.003	25.255	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	203	ASP	-1	-0.856	-0.924	28.190	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	204	ILE	0	-0.036	0.002	25.899	0.002	0.002	0.000	0.000	0.000	0.000
187	A	205	VAL	0	-0.010	0.005	27.363	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	206	GLY	0	-0.073	-0.031	30.113	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	207	ARG	1	0.921	0.958	32.748	0.073	0.073	0.000	0.000	0.000	0.000
190	A	208	ARG	1	0.864	0.932	31.692	0.059	0.059	0.000	0.000	0.000	0.000
191	A	209	LYS	1	0.860	0.938	30.034	0.017	0.017	0.000	0.000	0.000	0.000
192	A	210	PRO	0	0.027	0.009	31.611	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	211	TRP	0	0.035	0.022	26.296	0.003	0.003	0.000	0.000	0.000	0.000
194	A	212	VAL	0	-0.014	-0.010	28.571	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	213	SER	0	0.058	0.029	26.354	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	214	SER	0	-0.008	-0.016	23.871	0.008	0.008	0.000	0.000	0.000	0.000
197	A	215	VAL	0	-0.008	0.001	25.134	0.014	0.014	0.000	0.000	0.000	0.000
198	A	216	SER	0	-0.035	-0.016	26.914	0.005	0.005	0.000	0.000	0.000	0.000
199	A	217	LYS	1	0.927	0.986	29.925	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	218	THR	0	0.034	-0.018	31.677	0.006	0.006	0.000	0.000	0.000	0.000
201	A	219	ASP	-1	-0.891	-0.941	34.342	0.010	0.010	0.000	0.000	0.000	0.000
202	A	220	LYS	1	0.863	0.943	31.980	-0.047	-0.047	0.000	0.000	0.000	0.000
203	A	221	LEU	0	-0.050	-0.014	32.117	0.007	0.007	0.000	0.000	0.000	0.000
204	A	222	PRO	0	0.031	0.019	35.635	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	223	PRO	0	0.041	0.022	38.958	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	224	LEU	0	0.017	0.009	40.050	0.003	0.003	0.000	0.000	0.000	0.000
207	A	225	GLY	0	-0.007	-0.016	41.102	0.002	0.002	0.000	0.000	0.000	0.000
208	A	226	GLU	-1	-0.816	-0.911	41.454	0.040	0.040	0.000	0.000	0.000	0.000
209	A	227	ALA	0	-0.011	-0.005	37.158	0.005	0.005	0.000	0.000	0.000	0.000
210	A	228	ARG	1	0.968	0.979	38.330	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	229	GLU	-1	-0.914	-0.942	40.292	0.043	0.043	0.000	0.000	0.000	0.000
212	A	230	ILE	0	-0.013	-0.014	36.413	0.005	0.005	0.000	0.000	0.000	0.000
213	A	231	LEU	0	-0.016	-0.015	33.476	0.007	0.007	0.000	0.000	0.000	0.000
214	A	232	THR	0	-0.001	0.001	37.107	0.005	0.005	0.000	0.000	0.000	0.000
215	A	233	PHE	0	-0.009	0.004	38.960	0.004	0.004	0.000	0.000	0.000	0.000
216	A	234	ALA	0	-0.005	-0.001	34.826	0.005	0.005	0.000	0.000	0.000	0.000
217	A	235	LYS	1	0.928	0.959	34.457	-0.054	-0.054	0.000	0.000	0.000	0.000
218	A	236	ALA	0	0.015	0.017	37.014	0.003	0.003	0.000	0.000	0.000	0.000
219	A	237	GLN	0	-0.029	-0.021	36.212	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	238	THR	0	-0.042	-0.032	33.051	0.010	0.010	0.000	0.000	0.000	0.000
221	A	239	LEU	0	0.021	0.009	36.104	0.006	0.006	0.000	0.000	0.000	0.000
222	A	240	LYS	1	0.916	0.967	38.370	-0.071	-0.071	0.000	0.000	0.000	0.000
223	A	241	ARG	1	0.895	0.954	36.560	-0.096	-0.096	0.000	0.000	0.000	0.000
224	A	242	ALA	0	0.003	0.008	33.584	0.004	0.004	0.000	0.000	0.000	0.000
225	A	243	PRO	0	0.017	0.010	35.198	0.000	0.000	0.000	0.000	0.000	0.000
226	A	244	ASN	0	-0.028	-0.017	33.937	0.002	0.002	0.000	0.000	0.000	0.000
227	A	245	MET	0	-0.011	0.022	29.919	0.009	0.009	0.000	0.000	0.000	0.000
228	A	246	LYS	1	1.013	0.998	30.903	-0.090	-0.090	0.000	0.000	0.000	0.000
229	A	247	HIS	0	0.055	0.034	25.988	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	248	PRO	0	0.028	0.013	28.035	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	249	LEU	0	0.028	0.006	29.539	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	250	MET	0	0.000	0.008	28.279	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	251	CYS	0	0.005	0.008	26.424	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	252	LEU	0	-0.036	-0.017	27.833	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	253	ASP	-1	-0.875	-0.937	30.746	0.049	0.049	0.000	0.000	0.000	0.000
236	A	254	ALA	0	-0.021	-0.004	26.830	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	255	ILE	0	-0.015	-0.010	28.209	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	256	GLU	-1	-0.910	-0.965	30.112	0.032	0.032	0.000	0.000	0.000	0.000
239	A	257	VAL	0	-0.025	-0.013	31.091	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	258	GLY	0	0.072	0.018	30.254	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	259	ILE	0	-0.109	-0.039	31.063	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	260	VAL	0	-0.055	-0.033	34.054	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	261	SER	0	-0.068	-0.029	34.040	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	262	GLY	0	0.023	0.029	33.523	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	263	PRO	0	0.035	-0.003	28.897	0.003	0.003	0.000	0.000	0.000	0.000
246	A	264	ARG	1	0.895	0.945	25.201	0.114	0.114	0.000	0.000	0.000	0.000
247	A	265	ALA	0	0.065	0.040	28.089	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	266	GLY	0	0.023	0.000	28.730	0.005	0.005	0.000	0.000	0.000	0.000
249	A	267	LEU	0	-0.047	-0.018	22.705	0.012	0.012	0.000	0.000	0.000	0.000
250	A	268	GLU	-1	-0.900	-0.947	24.397	-0.058	-0.058	0.000	0.000	0.000	0.000
251	A	269	LYS	1	0.940	0.992	25.959	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	270	GLU	-1	-0.798	-0.883	21.372	0.065	0.065	0.000	0.000	0.000	0.000
253	A	271	ALA	0	0.022	0.000	21.459	0.016	0.016	0.000	0.000	0.000	0.000
254	A	272	GLU	-1	-0.967	-0.971	22.405	0.011	0.011	0.000	0.000	0.000	0.000
255	A	273	VAL	0	0.002	-0.014	25.057	0.011	0.011	0.000	0.000	0.000	0.000
256	A	274	ALA	0	-0.002	-0.009	19.865	0.019	0.019	0.000	0.000	0.000	0.000
257	A	275	SER	0	-0.031	-0.006	20.892	0.018	0.018	0.000	0.000	0.000	0.000
258	A	276	GLN	0	-0.023	-0.028	21.880	0.003	0.003	0.000	0.000	0.000	0.000
259	A	277	VAL	0	-0.002	0.010	22.282	0.008	0.008	0.000	0.000	0.000	0.000
260	A	278	VAL	0	0.008	-0.001	18.971	0.018	0.018	0.000	0.000	0.000	0.000
261	A	279	LYS	1	0.886	0.944	22.012	-0.037	-0.037	0.000	0.000	0.000	0.000
262	A	280	LEU	0	-0.040	-0.006	24.948	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	281	ASP	-1	-0.834	-0.930	26.163	0.139	0.139	0.000	0.000	0.000	0.000
264	A	282	THR	0	-0.026	-0.022	28.268	0.007	0.007	0.000	0.000	0.000	0.000
265	A	283	THR	0	-0.050	-0.014	23.333	0.016	0.016	0.000	0.000	0.000	0.000
266	A	284	LYS	1	0.987	1.011	23.020	-0.114	-0.114	0.000	0.000	0.000	0.000
267	A	285	GLY	0	0.023	0.025	24.056	0.021	0.021	0.000	0.000	0.000	0.000
268	A	286	LEU	0	-0.021	-0.021	24.192	0.011	0.011	0.000	0.000	0.000	0.000
269	A	287	ILE	0	0.003	0.004	18.773	0.038	0.038	0.000	0.000	0.000	0.000
270	A	288	HIS	0	-0.054	-0.023	20.766	0.064	0.064	0.000	0.000	0.000	0.000
271	A	289	VAL	0	0.003	0.002	22.968	0.017	0.017	0.000	0.000	0.000	0.000
272	A	290	PHE	0	-0.029	-0.004	15.800	0.024	0.024	0.000	0.000	0.000	0.000
273	A	291	PHE	0	-0.009	-0.017	14.784	0.042	0.042	0.000	0.000	0.000	0.000
274	A	292	SER	0	-0.011	-0.009	19.911	0.009	0.009	0.000	0.000	0.000	0.000
275	A	293	GLN	0	0.016	0.002	22.504	-0.039	-0.039	0.000	0.000	0.000	0.000
276	A	294	ARG	1	0.868	0.934	13.857	-0.946	-0.946	0.000	0.000	0.000	0.000
277	A	295	GLY	0	-0.038	-0.012	21.200	0.007	0.007	0.000	0.000	0.000	0.000
278	A	296	THR	0	0.022	0.018	22.539	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	297	ALA	0	-0.035	-0.010	23.745	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	298	LYS	1	0.921	0.966	18.952	-0.500	-0.500	0.000	0.000	0.000	0.000
281	A	299	VAL	0	0.046	0.017	24.738	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	300	PRO	0	0.027	0.005	26.662	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	301	GLY	0	0.019	0.018	28.358	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	302	VAL	0	-0.080	-0.049	29.571	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	303	THR	0	0.009	-0.012	25.453	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	304	ASP	-1	-0.909	-0.943	25.003	0.265	0.265	0.000	0.000	0.000	0.000
287	A	305	ARG	1	0.946	0.969	25.996	-0.176	-0.176	0.000	0.000	0.000	0.000
288	A	306	GLY	0	0.020	0.025	25.645	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	307	LEU	0	-0.042	-0.012	26.723	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	308	VAL	0	0.012	-0.002	25.540	0.028	0.028	0.000	0.000	0.000	0.000
291	A	309	PRO	0	-0.020	0.007	26.547	-0.020	-0.020	0.000	0.000	0.000	0.000
292	A	310	ARG	1	0.864	0.921	29.506	-0.161	-0.161	0.000	0.000	0.000	0.000
293	A	311	LYS	1	0.876	0.935	31.123	-0.187	-0.187	0.000	0.000	0.000	0.000
294	A	312	ILE	0	0.057	0.028	33.179	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	313	LYS	1	0.859	0.907	35.257	-0.146	-0.146	0.000	0.000	0.000	0.000
296	A	314	LYS	1	0.925	0.974	37.839	-0.106	-0.106	0.000	0.000	0.000	0.000
297	A	315	VAL	0	0.015	0.008	38.270	0.002	0.002	0.000	0.000	0.000	0.000
298	A	316	ALA	0	0.029	0.018	41.470	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	317	ILE	0	-0.047	-0.031	41.712	0.004	0.004	0.000	0.000	0.000	0.000
300	A	318	ILE	0	0.023	0.014	45.683	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	319	GLY	0	0.062	0.012	48.970	0.002	0.002	0.000	0.000	0.000	0.000
302	A	320	GLY	0	0.026	0.042	48.829	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	321	GLY	0	0.030	0.005	50.386	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	322	LEU	0	0.001	0.001	46.568	0.003	0.003	0.000	0.000	0.000	0.000
305	A	323	MET	0	0.035	0.019	41.957	0.002	0.002	0.000	0.000	0.000	0.000
306	A	324	GLY	0	0.050	0.024	44.320	0.006	0.006	0.000	0.000	0.000	0.000
307	A	325	SER	0	-0.044	-0.023	44.639	0.005	0.005	0.000	0.000	0.000	0.000
308	A	326	GLY	0	0.040	0.012	42.852	0.003	0.003	0.000	0.000	0.000	0.000
309	A	327	ILE	0	0.020	0.003	39.645	0.007	0.007	0.000	0.000	0.000	0.000
310	A	328	ALA	0	0.047	0.020	39.806	0.007	0.007	0.000	0.000	0.000	0.000
311	A	329	THR	0	-0.024	-0.008	39.352	0.002	0.002	0.000	0.000	0.000	0.000
312	A	330	ALA	0	0.012	-0.010	35.927	0.005	0.005	0.000	0.000	0.000	0.000
313	A	331	LEU	0	-0.005	0.011	35.707	0.010	0.010	0.000	0.000	0.000	0.000
314	A	332	ILE	0	0.007	0.010	36.439	0.007	0.007	0.000	0.000	0.000	0.000
315	A	333	LEU	0	-0.086	-0.046	35.271	0.001	0.001	0.000	0.000	0.000	0.000
316	A	334	SER	0	-0.079	-0.029	32.075	0.015	0.015	0.000	0.000	0.000	0.000
317	A	335	ASN	0	-0.056	-0.029	31.969	0.009	0.009	0.000	0.000	0.000	0.000
318	A	336	TYR	0	0.012	0.007	31.868	0.003	0.003	0.000	0.000	0.000	0.000
319	A	337	PRO	0	-0.024	-0.016	37.366	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	338	VAL	0	0.012	0.017	40.403	0.001	0.001	0.000	0.000	0.000	0.000
321	A	339	ILE	0	0.008	0.008	42.923	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	340	LEU	0	-0.036	-0.018	45.819	0.002	0.002	0.000	0.000	0.000	0.000
323	A	341	LYS	1	0.928	0.980	48.719	-0.082	-0.082	0.000	0.000	0.000	0.000
324	A	342	GLU	-1	-0.889	-0.962	51.830	0.083	0.083	0.000	0.000	0.000	0.000
325	A	343	VAL	0	-0.044	-0.013	54.641	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	344	ASN	0	0.041	0.008	58.241	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	345	GLU	-1	-0.837	-0.930	58.383	0.063	0.063	0.000	0.000	0.000	0.000
328	A	346	LYS	1	0.939	0.985	58.437	-0.062	-0.062	0.000	0.000	0.000	0.000
329	A	347	PHE	0	-0.025	-0.032	56.141	0.001	0.001	0.000	0.000	0.000	0.000
330	A	348	LEU	0	0.058	0.034	52.582	0.004	0.004	0.000	0.000	0.000	0.000
331	A	349	GLU	-1	-0.862	-0.934	53.432	0.078	0.078	0.000	0.000	0.000	0.000
332	A	350	ALA	0	-0.078	-0.026	54.419	0.001	0.001	0.000	0.000	0.000	0.000
333	A	351	GLY	0	-0.022	-0.021	50.951	0.003	0.003	0.000	0.000	0.000	0.000
334	A	352	ILE	0	-0.005	-0.012	49.297	0.006	0.006	0.000	0.000	0.000	0.000
335	A	353	GLY	0	0.037	0.027	49.469	0.002	0.002	0.000	0.000	0.000	0.000
336	A	354	ARG	1	0.913	0.954	48.498	-0.084	-0.084	0.000	0.000	0.000	0.000
337	A	355	VAL	0	0.007	0.016	44.041	0.004	0.004	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.948	0.977	45.217	-0.083	-0.083	0.000	0.000	0.000	0.000
339	A	357	ALA	0	-0.014	-0.010	46.519	0.001	0.001	0.000	0.000	0.000	0.000
340	A	358	ASN	0	-0.026	-0.018	42.776	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	359	LEU	0	-0.040	-0.023	41.086	0.006	0.006	0.000	0.000	0.000	0.000
342	A	360	GLN	0	0.073	0.024	42.707	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	361	SER	0	-0.036	-0.005	43.585	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	362	ARG	1	0.873	0.939	34.633	-0.160	-0.160	0.000	0.000	0.000	0.000
345	A	363	VAL	0	0.041	0.032	39.947	0.004	0.004	0.000	0.000	0.000	0.000
346	A	364	ARG	1	0.978	1.001	42.400	-0.092	-0.092	0.000	0.000	0.000	0.000
347	A	365	LYS	1	0.877	0.922	41.712	-0.105	-0.105	0.000	0.000	0.000	0.000
348	A	366	GLY	0	0.051	0.030	38.668	0.003	0.003	0.000	0.000	0.000	0.000
349	A	367	SER	0	0.012	0.021	35.880	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	368	MET	0	-0.032	-0.012	34.193	0.010	0.010	0.000	0.000	0.000	0.000
351	A	369	SER	0	0.001	0.000	37.834	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	370	GLN	0	0.091	0.033	39.536	0.002	0.002	0.000	0.000	0.000	0.000
353	A	371	GLU	-1	-0.768	-0.866	41.322	0.100	0.100	0.000	0.000	0.000	0.000
354	A	372	LYS	1	0.928	0.970	34.882	-0.147	-0.147	0.000	0.000	0.000	0.000
355	A	373	PHE	0	-0.053	-0.037	37.387	0.006	0.006	0.000	0.000	0.000	0.000
356	A	374	GLU	-1	-0.900	-0.944	41.766	0.084	0.084	0.000	0.000	0.000	0.000
357	A	375	LYS	1	0.876	0.914	40.439	-0.103	-0.103	0.000	0.000	0.000	0.000
358	A	376	THR	0	-0.025	-0.013	38.187	0.000	0.000	0.000	0.000	0.000	0.000
359	A	377	MET	0	0.004	0.002	40.977	0.003	0.003	0.000	0.000	0.000	0.000
360	A	378	SER	0	-0.015	0.003	43.105	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	379	LEU	0	-0.059	-0.029	38.397	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	380	LEU	0	-0.007	0.006	42.835	0.001	0.001	0.000	0.000	0.000	0.000
363	A	381	LYS	1	0.899	0.949	45.200	-0.106	-0.106	0.000	0.000	0.000	0.000
364	A	382	GLY	0	0.039	0.019	48.326	0.002	0.002	0.000	0.000	0.000	0.000
365	A	383	SER	0	0.015	-0.005	51.166	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	384	LEU	0	-0.010	0.003	53.498	0.002	0.002	0.000	0.000	0.000	0.000
367	A	385	ASP	-1	-0.804	-0.888	54.993	0.067	0.067	0.000	0.000	0.000	0.000
368	A	386	TYR	0	-0.018	-0.047	51.972	0.005	0.005	0.000	0.000	0.000	0.000
369	A	387	GLU	-1	-0.802	-0.892	52.672	0.074	0.074	0.000	0.000	0.000	0.000
370	A	388	SER	0	-0.032	-0.002	50.294	0.000	0.000	0.000	0.000	0.000	0.000
371	A	389	PHE	0	-0.037	-0.072	48.411	0.006	0.006	0.000	0.000	0.000	0.000
372	A	390	ARG	1	0.873	0.950	48.029	-0.072	-0.072	0.000	0.000	0.000	0.000
373	A	391	ASP	-1	-0.919	-0.963	44.857	0.106	0.106	0.000	0.000	0.000	0.000
374	A	392	VAL	0	-0.090	-0.003	43.294	0.005	0.005	0.000	0.000	0.000	0.000
375	A	393	ASP	-1	-0.735	-0.868	38.902	0.136	0.136	0.000	0.000	0.000	0.000
376	A	394	MET	0	-0.051	-0.040	38.013	0.008	0.008	0.000	0.000	0.000	0.000
377	A	395	VAL	0	0.014	0.011	41.052	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	396	ILE	0	-0.027	-0.010	39.115	0.004	0.004	0.000	0.000	0.000	0.000
379	A	397	GLU	-1	-0.766	-0.877	43.588	0.099	0.099	0.000	0.000	0.000	0.000
380	A	398	ALA	0	-0.054	-0.031	45.590	0.004	0.004	0.000	0.000	0.000	0.000
381	A	399	VAL	0	-0.011	-0.013	47.500	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	400	ILE	0	0.011	-0.004	50.822	0.002	0.002	0.000	0.000	0.000	0.000
383	A	401	GLU	-1	-0.754	-0.869	49.228	0.100	0.100	0.000	0.000	0.000	0.000
384	A	402	ASN	0	0.025	0.004	52.899	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	403	ILE	0	0.080	0.032	54.168	0.001	0.001	0.000	0.000	0.000	0.000
386	A	404	SER	0	0.000	0.012	55.501	0.001	0.001	0.000	0.000	0.000	0.000
387	A	405	LEU	0	-0.003	-0.007	55.216	0.000	0.000	0.000	0.000	0.000	0.000
388	A	406	LYS	1	0.868	0.931	49.241	-0.094	-0.094	0.000	0.000	0.000	0.000
389	A	407	GLN	0	-0.016	-0.015	52.900	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	408	GLN	0	-0.061	-0.022	54.604	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	409	ILE	0	-0.028	-0.011	50.889	0.000	0.000	0.000	0.000	0.000	0.000
392	A	410	PHE	0	0.031	-0.014	46.214	0.002	0.002	0.000	0.000	0.000	0.000
393	A	411	ALA	0	0.018	0.027	51.439	0.001	0.001	0.000	0.000	0.000	0.000
394	A	412	ASP	-1	-0.898	-0.956	54.268	0.072	0.072	0.000	0.000	0.000	0.000
395	A	413	LEU	0	-0.044	-0.025	47.606	0.001	0.001	0.000	0.000	0.000	0.000
396	A	414	GLU	-1	-0.797	-0.899	49.718	0.084	0.084	0.000	0.000	0.000	0.000
397	A	415	LYS	1	0.924	0.986	50.741	-0.068	-0.068	0.000	0.000	0.000	0.000
398	A	416	TYR	0	-0.044	-0.042	52.481	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	417	CYS	0	-0.056	-0.016	46.922	0.001	0.001	0.000	0.000	0.000	0.000
400	A	418	PRO	0	0.010	0.018	44.772	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	419	GLN	0	0.049	0.010	45.824	0.004	0.004	0.000	0.000	0.000	0.000
402	A	420	HIS	0	-0.046	-0.019	40.026	0.000	0.000	0.000	0.000	0.000	0.000
403	A	421	CYS	0	-0.078	-0.021	40.956	0.009	0.009	0.000	0.000	0.000	0.000
404	A	422	ILE	0	0.008	-0.001	36.734	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	423	LEU	0	-0.009	-0.005	41.292	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	424	ALA	0	0.030	0.013	40.407	0.000	0.000	0.000	0.000	0.000	0.000
407	A	425	SER	0	-0.006	-0.010	42.438	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	426	ASN	0	-0.024	-0.034	42.648	0.011	0.011	0.000	0.000	0.000	0.000
409	A	427	THR	0	-0.054	-0.014	43.803	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	428	SER	0	-0.027	-0.021	44.592	0.004	0.004	0.000	0.000	0.000	0.000
411	A	429	THR	0	-0.084	-0.058	46.176	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	430	ILE	0	-0.017	0.002	48.628	-0.005	-0.005	0.000	0.000	0.000	0.000
413	A	431	ASP	-1	-0.788	-0.892	47.938	0.100	0.100	0.000	0.000	0.000	0.000
414	A	432	LEU	0	0.055	0.002	42.521	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	433	ASN	0	-0.005	-0.025	46.136	0.000	0.000	0.000	0.000	0.000	0.000
416	A	434	LYS	1	0.957	0.995	48.775	-0.080	-0.080	0.000	0.000	0.000	0.000
417	A	435	ILE	0	-0.007	0.006	47.905	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	436	GLY	0	0.019	-0.009	49.587	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	437	GLU	-1	-0.934	-0.960	50.528	0.073	0.073	0.000	0.000	0.000	0.000
420	A	438	ARG	1	0.879	0.945	53.735	-0.070	-0.070	0.000	0.000	0.000	0.000
421	A	439	THR	0	-0.039	0.007	50.569	0.000	0.000	0.000	0.000	0.000	0.000
422	A	440	LYS	1	0.891	0.944	51.153	-0.072	-0.072	0.000	0.000	0.000	0.000
423	A	441	SER	0	0.031	0.012	46.701	0.002	0.002	0.000	0.000	0.000	0.000
424	A	442	GLN	0	0.002	-0.018	45.896	0.006	0.006	0.000	0.000	0.000	0.000
425	A	443	ASP	-1	-0.888	-0.939	41.891	0.117	0.117	0.000	0.000	0.000	0.000
426	A	444	ARG	1	0.864	0.918	41.107	-0.095	-0.095	0.000	0.000	0.000	0.000
427	A	445	ILE	0	-0.006	0.027	42.288	0.004	0.004	0.000	0.000	0.000	0.000
428	A	446	VAL	0	-0.040	-0.014	37.613	0.004	0.004	0.000	0.000	0.000	0.000
429	A	447	GLY	0	0.033	0.009	40.138	-0.005	-0.005	0.000	0.000	0.000	0.000
430	A	448	ALA	0	-0.064	-0.021	38.118	0.011	0.011	0.000	0.000	0.000	0.000
431	A	449	HIS	0	0.023	0.019	38.618	-0.012	-0.012	0.000	0.000	0.000	0.000
432	A	450	PHE	0	0.012	-0.007	36.142	0.013	0.013	0.000	0.000	0.000	0.000
433	A	451	PHE	0	0.073	0.027	36.989	-0.007	-0.007	0.000	0.000	0.000	0.000
434	A	452	SER	0	-0.038	-0.012	39.804	0.004	0.004	0.000	0.000	0.000	0.000
435	A	453	PRO	0	0.058	0.009	40.410	0.000	0.000	0.000	0.000	0.000	0.000
436	A	454	ALA	0	0.078	0.047	39.349	0.007	0.007	0.000	0.000	0.000	0.000
437	A	455	HIS	0	-0.015	-0.013	37.323	0.012	0.012	0.000	0.000	0.000	0.000
438	A	456	ILE	0	-0.086	-0.043	36.066	0.005	0.005	0.000	0.000	0.000	0.000
439	A	457	MET	0	0.003	0.016	34.906	0.013	0.013	0.000	0.000	0.000	0.000
440	A	458	PRO	0	0.041	0.011	30.832	0.003	0.003	0.000	0.000	0.000	0.000
441	A	459	LEU	0	0.005	0.020	31.530	0.016	0.016	0.000	0.000	0.000	0.000
442	A	460	LEU	0	-0.034	-0.017	32.769	-0.009	-0.009	0.000	0.000	0.000	0.000
443	A	461	GLU	-1	-0.739	-0.883	33.488	0.168	0.168	0.000	0.000	0.000	0.000
444	A	462	ILE	0	-0.038	-0.009	32.017	-0.008	-0.008	0.000	0.000	0.000	0.000
445	A	463	VAL	0	0.000	0.008	35.805	0.004	0.004	0.000	0.000	0.000	0.000
446	A	464	ARG	1	0.950	0.988	33.586	-0.178	-0.178	0.000	0.000	0.000	0.000
447	A	465	THR	0	0.008	-0.009	38.699	-0.006	-0.006	0.000	0.000	0.000	0.000
448	A	466	ASN	0	-0.021	-0.027	40.280	0.010	0.010	0.000	0.000	0.000	0.000
449	A	467	HIS	0	0.033	0.013	41.995	0.001	0.001	0.000	0.000	0.000	0.000
450	A	468	THR	0	-0.025	0.010	37.816	0.001	0.001	0.000	0.000	0.000	0.000
451	A	469	SER	0	0.029	0.025	38.181	0.007	0.007	0.000	0.000	0.000	0.000
452	A	470	ALA	0	0.008	-0.013	32.723	0.006	0.006	0.000	0.000	0.000	0.000
453	A	471	GLN	0	-0.003	-0.016	31.843	0.011	0.011	0.000	0.000	0.000	0.000
454	A	472	VAL	0	0.030	0.027	33.773	0.008	0.008	0.000	0.000	0.000	0.000
455	A	473	ILE	0	0.003	0.005	31.696	0.006	0.006	0.000	0.000	0.000	0.000
456	A	474	VAL	0	-0.001	-0.004	28.431	0.014	0.014	0.000	0.000	0.000	0.000
457	A	475	ASP	-1	-0.733	-0.844	29.903	0.207	0.207	0.000	0.000	0.000	0.000
458	A	476	LEU	0	0.006	-0.002	31.830	0.009	0.009	0.000	0.000	0.000	0.000
459	A	477	LEU	0	-0.027	-0.025	27.684	0.007	0.007	0.000	0.000	0.000	0.000
460	A	478	ASP	-1	-0.934	-0.966	26.390	0.336	0.336	0.000	0.000	0.000	0.000
461	A	479	VAL	0	0.005	-0.005	28.661	0.009	0.009	0.000	0.000	0.000	0.000
462	A	480	GLY	0	0.038	0.014	30.807	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	481	LYS	1	0.987	0.995	20.371	-0.490	-0.490	0.000	0.000	0.000	0.000
464	A	482	LYS	1	0.836	0.922	25.490	-0.303	-0.303	0.000	0.000	0.000	0.000
465	A	483	ILE	0	-0.035	-0.013	28.716	-0.006	-0.006	0.000	0.000	0.000	0.000
466	A	484	LYS	1	0.837	0.916	26.198	-0.288	-0.288	0.000	0.000	0.000	0.000
467	A	485	LYS	1	0.889	0.975	28.814	-0.205	-0.205	0.000	0.000	0.000	0.000
468	A	486	THR	0	-0.020	-0.012	27.079	0.031	0.031	0.000	0.000	0.000	0.000
469	A	487	PRO	0	-0.035	-0.010	27.413	-0.019	-0.019	0.000	0.000	0.000	0.000
470	A	488	VAL	0	0.051	0.029	28.949	0.020	0.020	0.000	0.000	0.000	0.000
471	A	489	VAL	0	-0.022	-0.011	30.684	-0.013	-0.013	0.000	0.000	0.000	0.000
472	A	490	VAL	0	-0.021	0.004	32.917	0.000	0.000	0.000	0.000	0.000	0.000
473	A	491	GLY	0	-0.001	-0.001	35.973	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	492	ASN	0	-0.051	-0.034	38.970	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	493	CYS	0	-0.019	0.008	41.910	-0.004	-0.004	0.000	0.000	0.000	0.000
476	A	494	THR	0	0.038	0.017	44.607	0.004	0.004	0.000	0.000	0.000	0.000
477	A	495	GLY	0	0.019	0.006	44.600	0.001	0.001	0.000	0.000	0.000	0.000
478	A	496	PHE	0	-0.073	-0.042	39.846	0.006	0.006	0.000	0.000	0.000	0.000
479	A	497	ALA	0	0.018	0.013	36.772	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	498	VAL	0	-0.008	-0.017	36.526	-0.004	-0.004	0.000	0.000	0.000	0.000
481	A	499	ASN	0	0.031	-0.005	38.980	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	500	ARG	1	0.802	0.890	42.232	-0.116	-0.116	0.000	0.000	0.000	0.000
483	A	501	MET	0	-0.064	-0.018	35.299	-0.003	-0.003	0.000	0.000	0.000	0.000
484	A	502	PHE	0	0.013	-0.009	37.717	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	503	PHE	0	0.001	0.019	42.936	-0.004	-0.004	0.000	0.000	0.000	0.000
486	A	504	PRO	0	0.000	-0.002	44.718	-0.005	-0.005	0.000	0.000	0.000	0.000
487	A	505	TYR	0	0.025	0.021	43.719	-0.004	-0.004	0.000	0.000	0.000	0.000
488	A	506	THR	0	0.039	0.005	46.140	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	507	GLN	0	0.050	0.031	49.116	-0.005	-0.005	0.000	0.000	0.000	0.000
490	A	508	ALA	0	0.018	0.013	48.731	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	509	ALA	0	0.005	0.008	49.504	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	510	MET	0	-0.012	-0.023	51.312	-0.004	-0.004	0.000	0.000	0.000	0.000
493	A	511	PHE	0	0.028	0.024	54.174	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	512	LEU	0	0.011	-0.002	50.943	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	513	VAL	0	-0.023	-0.004	55.043	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	514	GLU	-1	-0.789	-0.892	57.273	0.053	0.053	0.000	0.000	0.000	0.000
497	A	515	CYS	0	-0.047	0.003	58.121	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	516	GLY	0	0.116	0.046	60.108	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	517	ALA	0	-0.112	-0.054	55.024	0.000	0.000	0.000	0.000	0.000	0.000
500	A	518	ASP	-1	-0.845	-0.940	56.195	0.056	0.056	0.000	0.000	0.000	0.000
501	A	519	PRO	0	0.075	0.023	54.256	0.003	0.003	0.000	0.000	0.000	0.000
502	A	520	TYR	0	0.039	0.013	52.642	0.004	0.004	0.000	0.000	0.000	0.000
503	A	521	LEU	0	-0.044	-0.012	51.802	0.003	0.003	0.000	0.000	0.000	0.000
504	A	522	ILE	0	0.020	0.013	49.260	0.003	0.003	0.000	0.000	0.000	0.000
505	A	523	ASP	-1	-0.781	-0.901	48.080	0.084	0.084	0.000	0.000	0.000	0.000
506	A	524	ARG	1	0.817	0.895	46.824	-0.062	-0.062	0.000	0.000	0.000	0.000
507	A	525	ALA	0	-0.018	-0.011	46.095	0.003	0.003	0.000	0.000	0.000	0.000
508	A	526	ILE	0	0.018	-0.001	42.815	0.004	0.004	0.000	0.000	0.000	0.000
509	A	527	SER	0	-0.029	-0.022	42.253	0.007	0.007	0.000	0.000	0.000	0.000
510	A	528	LYS	1	0.847	0.937	41.705	-0.071	-0.071	0.000	0.000	0.000	0.000
511	A	529	PHE	0	-0.025	-0.009	37.831	0.004	0.004	0.000	0.000	0.000	0.000
512	A	530	GLY	0	0.032	-0.009	37.051	0.006	0.006	0.000	0.000	0.000	0.000
513	A	531	MET	0	-0.032	0.025	37.511	0.009	0.009	0.000	0.000	0.000	0.000
514	A	532	PRO	0	-0.017	-0.004	37.816	-0.005	-0.005	0.000	0.000	0.000	0.000
515	A	533	MET	0	-0.071	-0.016	40.401	-0.004	-0.004	0.000	0.000	0.000	0.000
516	A	534	GLY	0	0.037	0.033	43.862	0.002	0.002	0.000	0.000	0.000	0.000
517	A	535	PRO	0	0.030	0.013	46.306	0.001	0.001	0.000	0.000	0.000	0.000
518	A	536	PHE	0	0.049	0.013	47.791	0.001	0.001	0.000	0.000	0.000	0.000
519	A	537	ARG	1	0.939	0.981	47.647	-0.083	-0.083	0.000	0.000	0.000	0.000
520	A	538	LEU	0	0.010	-0.030	43.333	0.001	0.001	0.000	0.000	0.000	0.000
521	A	539	CYS	0	-0.020	-0.017	47.302	0.001	0.001	0.000	0.000	0.000	0.000
522	A	540	ASP	-1	-0.888	-0.935	50.158	0.070	0.070	0.000	0.000	0.000	0.000
523	A	541	LEU	0	-0.094	-0.045	44.861	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	542	VAL	0	-0.032	-0.014	46.209	0.001	0.001	0.000	0.000	0.000	0.000
525	A	543	GLY	0	0.032	0.030	48.705	0.000	0.000	0.000	0.000	0.000	0.000
526	A	544	PHE	0	0.027	0.000	52.450	0.002	0.002	0.000	0.000	0.000	0.000
527	A	545	GLY	0	0.056	0.025	54.941	0.000	0.000	0.000	0.000	0.000	0.000
528	A	546	VAL	0	-0.019	-0.011	48.838	0.000	0.000	0.000	0.000	0.000	0.000
529	A	547	ALA	0	0.014	0.001	50.222	0.002	0.002	0.000	0.000	0.000	0.000
530	A	548	ILE	0	-0.020	0.002	51.244	0.000	0.000	0.000	0.000	0.000	0.000
531	A	549	ALA	0	0.005	0.013	52.919	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	550	THR	0	-0.070	-0.048	47.881	0.001	0.001	0.000	0.000	0.000	0.000
533	A	551	ALA	0	0.004	0.000	49.703	0.002	0.002	0.000	0.000	0.000	0.000
534	A	552	THR	0	-0.005	-0.014	51.524	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	553	GLN	0	0.025	0.014	47.493	0.001	0.001	0.000	0.000	0.000	0.000
536	A	554	PHE	0	0.000	0.001	45.795	0.000	0.000	0.000	0.000	0.000	0.000
537	A	555	ILE	0	-0.040	-0.008	51.073	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	556	GLU	-1	-0.923	-0.964	54.528	0.067	0.067	0.000	0.000	0.000	0.000
539	A	557	ASN	0	-0.065	-0.027	51.199	0.003	0.003	0.000	0.000	0.000	0.000
540	A	558	PHE	0	0.005	-0.002	47.145	0.002	0.002	0.000	0.000	0.000	0.000
541	A	559	SER	0	0.061	0.047	52.365	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	560	GLU	-1	-0.903	-0.954	52.845	0.070	0.070	0.000	0.000	0.000	0.000
543	A	561	ARG	1	0.796	0.882	46.743	-0.086	-0.086	0.000	0.000	0.000	0.000
544	A	562	THR	0	-0.073	-0.022	51.412	0.003	0.003	0.000	0.000	0.000	0.000
545	A	563	TYR	0	-0.022	-0.040	53.404	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	564	LYS	1	0.934	0.976	55.395	-0.057	-0.057	0.000	0.000	0.000	0.000
547	A	565	SER	0	-0.028	-0.021	56.896	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	566	MET	0	0.003	-0.007	58.637	0.002	0.002	0.000	0.000	0.000	0.000
549	A	567	ILE	0	0.056	0.028	57.918	0.000	0.000	0.000	0.000	0.000	0.000
550	A	568	ILE	0	-0.005	-0.003	54.299	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	569	PRO	0	-0.051	-0.039	58.927	0.000	0.000	0.000	0.000	0.000	0.000
552	A	570	LEU	0	0.083	0.038	61.642	0.000	0.000	0.000	0.000	0.000	0.000
553	A	571	MET	0	-0.024	0.003	58.886	0.000	0.000	0.000	0.000	0.000	0.000
554	A	572	GLN	0	-0.052	-0.038	58.149	0.003	0.003	0.000	0.000	0.000	0.000
555	A	573	GLU	-1	-0.980	-0.974	62.335	0.049	0.049	0.000	0.000	0.000	0.000
556	A	574	ASP	-1	-0.893	-0.924	65.376	0.045	0.045	0.000	0.000	0.000	0.000
557	A	575	LYS	1	0.830	0.905	61.874	-0.052	-0.052	0.000	0.000	0.000	0.000
558	A	597	ASP	-1	-0.982	-0.996	51.743	0.065	0.065	0.000	0.000	0.000	0.000
559	A	598	PRO	0	-0.078	-0.031	51.519	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	599	GLU	-1	-0.897	-0.956	53.934	0.057	0.057	0.000	0.000	0.000	0.000
561	A	600	LEU	0	-0.031	-0.018	55.650	0.000	0.000	0.000	0.000	0.000	0.000
562	A	601	LYS	1	0.939	0.975	55.928	-0.066	-0.066	0.000	0.000	0.000	0.000
563	A	602	LYS	1	0.981	0.982	60.980	-0.043	-0.043	0.000	0.000	0.000	0.000
564	A	603	TYR	0	-0.041	-0.039	61.650	-0.002	-0.002	0.000	0.000	0.000	0.000
565	A	604	ILE	0	0.045	0.021	58.194	0.000	0.000	0.000	0.000	0.000	0.000
566	A	605	GLU	-1	-0.775	-0.849	61.868	0.050	0.050	0.000	0.000	0.000	0.000
567	A	606	LYS	1	0.940	0.963	64.171	-0.043	-0.043	0.000	0.000	0.000	0.000
568	A	607	ALA	0	0.016	0.009	62.802	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	608	ARG	1	0.805	0.872	60.023	-0.051	-0.051	0.000	0.000	0.000	0.000
570	A	609	SER	0	-0.010	-0.005	62.875	0.000	0.000	0.000	0.000	0.000	0.000
571	A	610	ILE	0	0.006	0.016	66.206	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	611	SER	0	-0.080	-0.034	62.763	0.000	0.000	0.000	0.000	0.000	0.000
573	A	612	GLY	0	0.034	0.019	64.099	0.001	0.001	0.000	0.000	0.000	0.000
574	A	613	VAL	0	-0.045	-0.017	63.073	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	614	LYS	1	0.851	0.942	58.972	-0.055	-0.055	0.000	0.000	0.000	0.000
576	A	615	LEU	0	0.023	0.015	63.185	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	616	ASP	-1	-0.857	-0.939	62.875	0.046	0.046	0.000	0.000	0.000	0.000
578	A	617	PRO	0	-0.042	-0.015	60.040	-0.001	-0.001	0.000	0.000	0.000	0.000
579	A	618	LYS	1	0.865	0.923	59.776	-0.043	-0.043	0.000	0.000	0.000	0.000
580	A	619	LEU	0	0.042	0.005	55.512	0.001	0.001	0.000	0.000	0.000	0.000
581	A	620	ALA	0	0.021	0.031	56.042	0.002	0.002	0.000	0.000	0.000	0.000
582	A	621	ASN	0	-0.054	-0.034	56.675	-0.003	-0.003	0.000	0.000	0.000	0.000
583	A	622	LEU	0	0.049	0.041	52.178	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	623	SER	0	0.024	0.018	49.152	0.001	0.001	0.000	0.000	0.000	0.000
585	A	624	GLU	-1	-0.732	-0.867	46.391	0.072	0.072	0.000	0.000	0.000	0.000
586	A	625	LYS	1	0.932	0.971	43.255	-0.064	-0.064	0.000	0.000	0.000	0.000
587	A	626	ASP	-1	-0.813	-0.912	45.653	0.064	0.064	0.000	0.000	0.000	0.000
588	A	627	ILE	0	0.008	0.010	47.482	0.002	0.002	0.000	0.000	0.000	0.000
589	A	628	ILE	0	-0.029	-0.014	41.723	0.003	0.003	0.000	0.000	0.000	0.000
590	A	629	GLU	-1	-0.866	-0.938	43.286	0.080	0.080	0.000	0.000	0.000	0.000
591	A	630	MET	0	-0.018	-0.009	44.989	0.001	0.001	0.000	0.000	0.000	0.000
592	A	631	THR	0	-0.037	-0.015	45.146	0.000	0.000	0.000	0.000	0.000	0.000
593	A	632	PHE	0	-0.014	-0.027	40.107	0.005	0.005	0.000	0.000	0.000	0.000
594	A	633	PHE	0	0.022	0.028	41.064	0.006	0.006	0.000	0.000	0.000	0.000
595	A	634	PRO	0	0.043	0.020	43.212	0.003	0.003	0.000	0.000	0.000	0.000
596	A	635	VAL	0	0.024	0.019	39.722	0.001	0.001	0.000	0.000	0.000	0.000
597	A	636	VAL	0	-0.023	-0.010	38.186	0.006	0.006	0.000	0.000	0.000	0.000
598	A	637	ASN	0	-0.015	-0.030	39.993	0.005	0.005	0.000	0.000	0.000	0.000
599	A	638	GLU	-1	-0.763	-0.859	42.505	0.099	0.099	0.000	0.000	0.000	0.000
600	A	639	ALA	0	0.013	0.004	36.901	0.004	0.004	0.000	0.000	0.000	0.000
601	A	640	CYS	0	-0.042	-0.023	37.879	0.006	0.006	0.000	0.000	0.000	0.000
602	A	641	ARG	1	0.890	0.953	39.120	-0.089	-0.089	0.000	0.000	0.000	0.000
603	A	642	VAL	0	0.040	0.021	37.082	0.001	0.001	0.000	0.000	0.000	0.000
604	A	643	PHE	0	-0.053	-0.038	31.702	0.007	0.007	0.000	0.000	0.000	0.000
605	A	644	ALA	0	-0.040	-0.021	36.354	0.003	0.003	0.000	0.000	0.000	0.000
606	A	645	GLU	-1	-0.879	-0.937	38.685	0.104	0.104	0.000	0.000	0.000	0.000
607	A	646	GLY	0	-0.006	0.012	36.418	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	647	ILE	0	-0.063	-0.018	36.662	0.008	0.008	0.000	0.000	0.000	0.000
609	A	648	ALA	0	0.019	-0.002	33.358	0.009	0.009	0.000	0.000	0.000	0.000
610	A	649	VAL	0	-0.017	-0.003	28.758	-0.002	-0.002	0.000	0.000	0.000	0.000
611	A	650	LYS	1	0.802	0.885	25.069	-0.302	-0.302	0.000	0.000	0.000	0.000
612	A	651	ALA	0	0.083	0.052	29.534	0.003	0.003	0.000	0.000	0.000	0.000
613	A	652	ALA	0	0.043	0.008	25.703	-0.003	-0.003	0.000	0.000	0.000	0.000
614	A	653	ASP	-1	-0.813	-0.921	27.705	0.288	0.288	0.000	0.000	0.000	0.000
615	A	654	LEU	0	-0.022	-0.016	29.505	-0.006	-0.006	0.000	0.000	0.000	0.000
616	A	655	ASP	-1	-0.810	-0.886	28.812	0.206	0.206	0.000	0.000	0.000	0.000
617	A	656	ILE	0	0.031	0.009	25.808	-0.006	-0.006	0.000	0.000	0.000	0.000
618	A	657	ALA	0	0.001	0.018	29.703	-0.007	-0.007	0.000	0.000	0.000	0.000
619	A	658	GLY	0	0.053	0.013	33.154	-0.008	-0.008	0.000	0.000	0.000	0.000
620	A	659	ILE	0	-0.075	-0.031	29.278	-0.006	-0.006	0.000	0.000	0.000	0.000
621	A	660	MET	0	-0.090	-0.048	27.723	-0.003	-0.003	0.000	0.000	0.000	0.000
622	A	661	GLY	0	-0.030	-0.009	32.891	-0.004	-0.004	0.000	0.000	0.000	0.000
623	A	662	MET	0	-0.047	-0.027	36.428	-0.011	-0.011	0.000	0.000	0.000	0.000
624	A	663	GLY	0	0.008	0.011	35.463	-0.007	-0.007	0.000	0.000	0.000	0.000
625	A	664	PHE	0	0.018	0.002	33.362	-0.007	-0.007	0.000	0.000	0.000	0.000
626	A	665	PRO	0	-0.006	0.012	33.440	0.013	0.013	0.000	0.000	0.000	0.000
627	A	666	PRO	0	0.073	0.034	28.689	0.003	0.003	0.000	0.000	0.000	0.000
628	A	667	TYR	0	0.042	0.011	28.504	0.006	0.006	0.000	0.000	0.000	0.000
629	A	668	ARG	1	0.799	0.891	29.590	-0.132	-0.132	0.000	0.000	0.000	0.000
630	A	669	GLY	0	0.023	0.011	27.906	-0.007	-0.007	0.000	0.000	0.000	0.000
631	A	670	GLY	0	-0.001	-0.012	28.744	0.017	0.017	0.000	0.000	0.000	0.000
632	A	671	ILE	0	0.014	0.012	31.493	-0.007	-0.007	0.000	0.000	0.000	0.000
633	A	672	MET	0	-0.009	-0.011	31.817	-0.015	-0.015	0.000	0.000	0.000	0.000
634	A	673	PHE	0	0.001	0.004	25.821	-0.007	-0.007	0.000	0.000	0.000	0.000
635	A	674	TRP	0	0.008	-0.007	30.606	-0.009	-0.009	0.000	0.000	0.000	0.000
636	A	675	ALA	0	0.017	0.006	33.475	-0.010	-0.010	0.000	0.000	0.000	0.000
637	A	676	ASP	-1	-0.734	-0.878	31.848	0.132	0.132	0.000	0.000	0.000	0.000
638	A	677	SER	0	-0.089	-0.030	31.875	-0.003	-0.003	0.000	0.000	0.000	0.000
639	A	678	ILE	0	-0.060	-0.012	33.165	-0.008	-0.008	0.000	0.000	0.000	0.000
640	A	679	GLY	0	0.032	0.024	36.424	-0.008	-0.008	0.000	0.000	0.000	0.000
641	A	680	SER	0	0.005	-0.015	37.333	-0.006	-0.006	0.000	0.000	0.000	0.000
642	A	681	LYS	1	0.984	0.993	39.092	-0.059	-0.059	0.000	0.000	0.000	0.000
643	A	682	TYR	0	-0.058	-0.031	41.059	-0.006	-0.006	0.000	0.000	0.000	0.000
644	A	683	ILE	0	0.018	0.002	38.601	-0.003	-0.003	0.000	0.000	0.000	0.000
645	A	684	TYR	0	-0.007	0.002	42.717	-0.001	-0.001	0.000	0.000	0.000	0.000
646	A	685	SER	0	-0.045	-0.019	44.679	-0.003	-0.003	0.000	0.000	0.000	0.000
647	A	686	ARG	1	0.868	0.917	45.998	-0.061	-0.061	0.000	0.000	0.000	0.000
648	A	687	LEU	0	-0.018	-0.002	44.549	-0.001	-0.001	0.000	0.000	0.000	0.000
649	A	688	ASP	-1	-0.867	-0.949	47.915	0.055	0.055	0.000	0.000	0.000	0.000
650	A	689	GLU	-1	-0.891	-0.920	50.576	0.050	0.050	0.000	0.000	0.000	0.000
651	A	690	TRP	0	0.032	-0.003	46.935	0.000	0.000	0.000	0.000	0.000	0.000
652	A	691	SER	0	0.068	0.027	51.820	0.000	0.000	0.000	0.000	0.000	0.000
653	A	692	LYS	1	0.805	0.906	53.650	-0.051	-0.051	0.000	0.000	0.000	0.000
654	A	693	ALA	0	-0.015	-0.005	56.268	-0.002	-0.002	0.000	0.000	0.000	0.000
655	A	694	TYR	0	-0.070	-0.014	54.704	0.000	0.000	0.000	0.000	0.000	0.000
656	A	695	GLY	0	0.010	0.007	56.346	0.000	0.000	0.000	0.000	0.000	0.000
657	A	696	DGL	-1	-0.831	-0.914	54.040	0.059	0.059	0.000	0.000	0.000	0.000
658	A	697	PHE	0	-0.030	0.008	49.782	0.003	0.003	0.000	0.000	0.000	0.000
659	A	698	PHE	0	-0.012	-0.013	49.500	0.004	0.004	0.000	0.000	0.000	0.000
660	A	699	LYS	1	0.851	0.935	49.282	-0.058	-0.058	0.000	0.000	0.000	0.000
661	A	700	PRO	0	0.011	0.007	45.965	0.004	0.004	0.000	0.000	0.000	0.000
662	A	701	CYS	0	-0.044	0.000	43.435	-0.002	-0.002	0.000	0.000	0.000	0.000
663	A	702	ALA	0	0.066	0.013	44.805	0.001	0.001	0.000	0.000	0.000	0.000
664	A	703	PHE	0	0.010	0.001	35.769	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	704	LEU	0	0.029	0.009	40.763	0.001	0.001	0.000	0.000	0.000	0.000
666	A	705	ALA	0	0.018	0.001	41.831	-0.001	-0.001	0.000	0.000	0.000	0.000
667	A	706	GLU	-1	-0.835	-0.902	41.966	0.069	0.069	0.000	0.000	0.000	0.000
668	A	707	ARG	1	0.814	0.917	33.633	-0.126	-0.126	0.000	0.000	0.000	0.000
669	A	708	GLY	0	0.048	0.015	39.660	0.000	0.000	0.000	0.000	0.000	0.000
670	A	709	SER	0	-0.046	-0.025	41.506	-0.004	-0.004	0.000	0.000	0.000	0.000
671	A	710	LYS	1	0.779	0.871	39.684	-0.073	-0.073	0.000	0.000	0.000	0.000
672	A	711	GLY	0	-0.035	-0.005	39.070	-0.001	-0.001	0.000	0.000	0.000	0.000
673	A	712	VAL	0	-0.034	0.005	35.072	0.003	0.003	0.000	0.000	0.000	0.000
674	A	713	LEU	0	0.012	0.006	29.374	0.001	0.001	0.000	0.000	0.000	0.000
675	A	714	LEU	0	-0.005	-0.038	33.507	-0.001	-0.001	0.000	0.000	0.000	0.000
676	A	715	SER	0	-0.012	-0.021	29.575	0.005	0.005	0.000	0.000	0.000	0.000
677	A	716	ALA	0	-0.050	-0.009	29.646	0.014	0.014	0.000	0.000	0.000	0.000
678	A	717	PRO	0	0.060	0.018	27.962	-0.008	-0.008	0.000	0.000	0.000	0.000
679	A	718	VAL	0	0.042	0.035	30.787	-0.012	-0.012	0.000	0.000	0.000	0.000
680	A	719	LYS	1	0.919	0.968	31.147	-0.128	-0.128	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLY)