FMO DATABASE

FMODB ID: VQ741

Calculation Name: 5F7C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F7C

Chain ID: A

ChEMBL ID:

UniProt ID: Q8AAX3

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	625
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15327542.535183
FMO2-HF: Nuclear repulsion	15071765.259129
FMO2-HF: Total energy	-255777.276054
FMO2-MP2: Total energy	-256519.523326

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:12:LEU)

Summations of interaction energy for fragment #1(A:12:LEU)

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.
-7.276	0.303	5.17	-2.843	-9.908	-0.007

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.019

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	14	ASP	-1	-0.832	-0.905	3.263	0.420	2.399	0.050	-0.460	-1.570	0.002
4	A	15	PHE	0	-0.070	-0.042	5.619	-0.403	-0.403	0.000	0.000	0.000	0.000
5	A	16	ASP	-1	-0.870	-0.946	8.307	0.892	0.892	0.000	0.000	0.000	0.000
6	A	17	THR	0	-0.040	-0.017	11.013	0.031	0.031	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.991	-0.989	13.797	0.155	0.155	0.000	0.000	0.000	0.000
8	A	19	LEU	0	-0.005	-0.008	11.443	0.009	0.009	0.000	0.000	0.000	0.000
9	A	20	LEU	0	-0.040	-0.001	14.116	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	21	ARG	0	0.020	0.013	11.088	-0.055	-0.055	0.000	0.000	0.000	0.000
11	A	22	ASP	-1	-0.928	-0.958	16.070	0.015	0.015	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.705	-0.864	10.547	0.268	0.268	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.005	0.011	12.551	0.006	0.006	0.000	0.000	0.000	0.000
14	A	25	LEU	0	0.050	0.026	7.042	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	26	TRP	0	0.008	0.000	10.559	0.039	0.039	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.901	0.963	10.079	0.248	0.248	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.020	0.019	11.271	0.059	0.059	0.000	0.000	0.000	0.000
18	A	29	CYS	0	-0.082	-0.049	13.204	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	30	LYS	1	0.911	0.953	16.521	0.112	0.112	0.000	0.000	0.000	0.000
20	A	31	PRO	0	-0.018	-0.029	18.906	0.005	0.005	0.000	0.000	0.000	0.000
21	A	32	THR	0	-0.039	0.001	20.890	0.003	0.003	0.000	0.000	0.000	0.000
22	A	33	ALA	0	0.038	0.002	23.503	0.009	0.009	0.000	0.000	0.000	0.000
23	A	34	VAL	0	-0.029	-0.006	23.695	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	35	TYR	0	-0.012	0.005	25.419	0.007	0.007	0.000	0.000	0.000	0.000
25	A	36	GLU	-1	-0.839	-0.887	26.673	-0.058	-0.058	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.714	0.940	28.215	0.050	0.050	0.000	0.000	0.000	0.000
27	A	38	ASP	-1	-0.865	-0.963	28.145	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.046	-0.012	29.798	0.003	0.003	0.000	0.000	0.000	0.000
29	A	40	ASP	-1	-0.833	-0.944	30.324	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	41	ILE	0	-0.086	-0.035	24.109	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	42	CYS	0	0.000	0.004	24.416	0.000	0.000	0.000	0.000	0.000	0.000
32	A	43	VAL	0	0.013	0.000	22.437	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	44	THR	0	-0.020	-0.013	19.785	0.003	0.003	0.000	0.000	0.000	0.000
34	A	45	VAL	0	0.018	0.017	20.150	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	46	PRO	0	-0.028	0.010	16.319	0.002	0.002	0.000	0.000	0.000	0.000
36	A	47	PHE	0	0.028	-0.005	18.109	0.000	0.000	0.000	0.000	0.000	0.000
37	A	48	GLN	0	0.035	0.003	12.721	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	49	LYS	1	0.885	0.952	15.458	0.168	0.168	0.000	0.000	0.000	0.000
39	A	50	GLN	0	0.030	0.013	14.608	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.048	-0.036	12.140	0.005	0.005	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.070	-0.035	14.860	0.017	0.017	0.000	0.000	0.000	0.000
42	A	53	ALA	0	-0.011	-0.025	13.430	0.015	0.015	0.000	0.000	0.000	0.000
43	A	54	ASN	0	-0.073	-0.002	8.959	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.693	-0.840	10.179	0.163	0.163	0.000	0.000	0.000	0.000
45	A	56	MET	0	-0.034	-0.002	10.485	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	57	VAL	0	-0.008	-0.001	13.363	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	58	ALA	0	-0.052	-0.019	16.278	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.814	-0.919	17.798	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	60	THR	0	-0.041	-0.032	19.650	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	61	ALA	0	-0.016	0.010	22.661	0.002	0.002	0.000	0.000	0.000	0.000
51	A	62	VAL	0	-0.037	-0.006	18.977	0.003	0.003	0.000	0.000	0.000	0.000
52	A	63	PRO	0	0.010	0.007	21.708	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	64	ARG	1	0.852	0.911	18.912	0.108	0.108	0.000	0.000	0.000	0.000
54	A	65	GLU	-1	-0.810	-0.860	17.778	-0.085	-0.085	0.000	0.000	0.000	0.000
55	A	66	GLU	-1	-0.938	-0.962	18.012	-0.096	-0.096	0.000	0.000	0.000	0.000
56	A	67	TYR	0	-0.039	-0.059	15.900	0.006	0.006	0.000	0.000	0.000	0.000
57	A	68	THR	0	0.058	0.016	18.806	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	69	LEU	0	-0.057	-0.027	14.782	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	70	ILE	0	0.010	0.010	18.282	0.004	0.004	0.000	0.000	0.000	0.000
60	A	71	ILE	0	-0.021	-0.015	18.772	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	72	ARG	1	0.942	0.974	21.242	0.061	0.061	0.000	0.000	0.000	0.000
62	A	73	GLN	0	0.048	0.055	23.016	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	74	TYR	0	0.001	-0.012	23.121	0.003	0.003	0.000	0.000	0.000	0.000
64	A	75	ASN	0	-0.008	-0.016	27.204	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	76	ILE	0	-0.006	0.003	27.133	0.001	0.001	0.000	0.000	0.000	0.000
66	A	77	GLY	0	0.043	0.033	26.175	0.000	0.000	0.000	0.000	0.000	0.000
67	A	78	ILE	0	-0.030	-0.015	21.208	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.007	-0.029	20.043	0.001	0.001	0.000	0.000	0.000	0.000
69	A	80	ARG	1	0.786	0.853	18.862	0.052	0.052	0.000	0.000	0.000	0.000
70	A	81	LEU	0	0.016	0.006	14.973	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	82	PHE	0	0.013	0.002	16.236	0.001	0.001	0.000	0.000	0.000	0.000
72	A	83	LEU	0	0.037	0.007	13.305	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	84	GLY	0	0.032	0.025	15.047	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	85	PHE	0	-0.039	-0.036	10.995	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	86	GLY	0	-0.027	0.001	16.801	0.007	0.007	0.000	0.000	0.000	0.000
76	A	87	GLU	-1	-0.817	-0.923	17.937	-0.061	-0.061	0.000	0.000	0.000	0.000
77	A	88	TYR	0	-0.132	-0.057	16.417	0.010	0.010	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.916	-0.949	20.726	-0.068	-0.068	0.000	0.000	0.000	0.000
79	A	118	ILE	0	-0.052	-0.035	26.134	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	119	LEU	0	0.025	0.017	23.120	0.003	0.003	0.000	0.000	0.000	0.000
81	A	120	PHE	0	0.032	0.001	27.096	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	121	THR	0	-0.027	-0.021	28.664	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	122	GLN	0	-0.056	-0.039	31.037	0.003	0.003	0.000	0.000	0.000	0.000
84	A	123	ASP	-1	-0.818	-0.892	33.642	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	124	GLY	0	-0.077	-0.036	31.825	0.000	0.000	0.000	0.000	0.000	0.000
86	A	125	THR	0	-0.020	-0.018	30.461	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	126	LYS	1	0.906	0.997	25.276	0.073	0.073	0.000	0.000	0.000	0.000
88	A	127	ARG	1	0.867	0.885	24.486	0.056	0.056	0.000	0.000	0.000	0.000
89	A	128	ALA	0	0.002	0.004	21.241	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	129	VAL	0	-0.019	-0.015	21.454	0.009	0.009	0.000	0.000	0.000	0.000
91	A	130	ILE	0	0.023	0.015	20.120	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	131	ASN	0	-0.034	-0.021	20.194	0.019	0.019	0.000	0.000	0.000	0.000
93	A	132	VAL	0	0.021	0.015	22.039	0.000	0.000	0.000	0.000	0.000	0.000
94	A	133	GLU	-1	-0.923	-0.970	21.729	-0.109	-0.109	0.000	0.000	0.000	0.000
95	A	134	GLU	-1	-0.917	-0.945	24.329	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	135	PRO	0	-0.015	-0.003	22.321	0.002	0.002	0.000	0.000	0.000	0.000
97	A	136	ALA	0	-0.020	-0.016	24.603	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	137	LEU	0	-0.017	-0.020	25.853	0.000	0.000	0.000	0.000	0.000	0.000
99	A	138	ASP	-1	-0.963	-0.983	28.341	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	139	ARG	1	0.777	0.857	27.020	0.077	0.077	0.000	0.000	0.000	0.000
101	A	140	TRP	0	0.021	0.009	29.038	0.006	0.006	0.000	0.000	0.000	0.000
102	A	141	SER	0	-0.034	0.002	28.758	0.001	0.001	0.000	0.000	0.000	0.000
103	A	142	GLU	-1	-0.941	-0.974	28.119	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	143	LEU	0	-0.005	-0.018	25.692	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	144	LEU	0	-0.036	-0.016	20.972	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	145	PRO	0	-0.006	0.008	21.233	0.001	0.001	0.000	0.000	0.000	0.000
107	A	146	ASP	-1	-0.762	-0.848	21.940	-0.097	-0.097	0.000	0.000	0.000	0.000
108	A	147	PRO	0	-0.010	-0.002	17.407	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	148	GLN	0	0.037	0.002	15.566	0.005	0.005	0.000	0.000	0.000	0.000
110	A	149	GLU	-1	-0.828	-0.914	17.545	-0.135	-0.135	0.000	0.000	0.000	0.000
111	A	150	THR	0	-0.036	-0.023	13.355	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	151	LEU	0	0.010	0.014	13.584	0.027	0.027	0.000	0.000	0.000	0.000
113	A	152	ASP	-1	-0.812	-0.867	14.474	-0.196	-0.196	0.000	0.000	0.000	0.000
114	A	153	ILE	0	0.067	0.019	15.903	0.022	0.022	0.000	0.000	0.000	0.000
115	A	154	THR	0	-0.012	0.002	16.236	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	155	LEU	0	0.002	0.002	16.005	0.009	0.009	0.000	0.000	0.000	0.000
117	A	156	TYR	0	-0.032	-0.028	19.578	0.002	0.002	0.000	0.000	0.000	0.000
118	A	157	PRO	0	0.097	0.061	20.519	0.006	0.006	0.000	0.000	0.000	0.000
119	A	158	ASP	-1	-0.742	-0.861	23.331	-0.056	-0.056	0.000	0.000	0.000	0.000
120	A	159	GLY	0	-0.050	-0.030	25.452	0.003	0.003	0.000	0.000	0.000	0.000
121	A	160	LYS	1	0.835	0.918	25.117	0.066	0.066	0.000	0.000	0.000	0.000
122	A	161	ARG	1	0.793	0.880	20.651	0.054	0.054	0.000	0.000	0.000	0.000
123	A	162	GLU	-1	-0.885	-0.966	20.074	-0.084	-0.084	0.000	0.000	0.000	0.000
124	A	163	ILE	0	-0.011	0.022	13.597	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	164	ARG	1	0.821	0.885	14.757	0.193	0.193	0.000	0.000	0.000	0.000
126	A	165	LEU	0	0.015	0.000	11.710	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	166	ALA	0	0.009	0.014	8.125	0.019	0.019	0.000	0.000	0.000	0.000
128	A	167	ALA	0	-0.055	-0.046	9.689	-0.080	-0.080	0.000	0.000	0.000	0.000
129	A	168	TYR	0	-0.017	-0.042	12.262	0.016	0.016	0.000	0.000	0.000	0.000
130	A	169	ASP	-1	-0.769	-0.811	7.629	-0.611	-0.611	0.000	0.000	0.000	0.000
131	A	170	HIS	0	-0.042	-0.038	9.541	-0.102	-0.102	0.000	0.000	0.000	0.000
132	A	171	PHE	0	0.001	0.006	12.146	0.042	0.042	0.000	0.000	0.000	0.000
133	A	172	SER	0	0.033	0.019	15.113	0.002	0.002	0.000	0.000	0.000	0.000
134	A	173	PRO	0	0.025	-0.006	15.364	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	174	PRO	0	-0.050	-0.024	14.840	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	175	ARG	1	0.864	0.920	9.318	0.093	0.093	0.000	0.000	0.000	0.000
137	A	176	TYR	0	-0.004	-0.006	8.799	0.017	0.017	0.000	0.000	0.000	0.000
138	A	177	ASP	-1	-0.841	-0.903	6.596	-0.702	-0.702	0.000	0.000	0.000	0.000
139	A	178	GLY	0	0.045	0.003	4.599	-0.508	-0.395	-0.001	-0.006	-0.106	0.000
140	A	179	LEU	0	-0.028	-0.010	5.182	0.303	0.303	0.000	0.000	0.000	0.000
141	A	180	PRO	0	-0.037	0.024	6.496	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	181	ILE	0	0.066	0.000	8.561	0.041	0.041	0.000	0.000	0.000	0.000
143	A	182	ALA	0	-0.001	0.004	6.769	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	183	PHE	0	-0.052	-0.008	7.495	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	184	CYS	0	-0.008	0.001	6.895	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	185	LYS	1	0.797	0.885	9.798	0.115	0.115	0.000	0.000	0.000	0.000
147	A	186	ARG	1	0.826	0.864	11.216	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	187	THR	0	-0.001	0.003	14.362	0.004	0.004	0.000	0.000	0.000	0.000
149	A	188	GLY	0	-0.052	-0.010	17.360	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	189	LYS	1	0.839	0.934	15.434	0.039	0.039	0.000	0.000	0.000	0.000
151	A	190	LYS	1	0.913	0.967	13.273	0.096	0.096	0.000	0.000	0.000	0.000
152	A	191	GLU	-1	-0.791	-0.908	10.528	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	192	ARG	1	0.845	0.905	5.694	0.024	0.024	0.000	0.000	0.000	0.000
154	A	193	ALA	0	0.011	0.017	6.745	-0.089	-0.089	0.000	0.000	0.000	0.000
155	A	194	THR	0	-0.061	-0.040	2.937	-0.601	-0.063	0.179	-0.134	-0.583	-0.001
156	A	195	LEU	0	-0.020	0.001	5.480	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	196	SER	0	-0.018	-0.015	5.060	-0.061	-0.002	-0.001	0.000	-0.058	0.000
158	A	197	PHE	0	-0.017	-0.013	7.141	0.022	0.022	0.000	0.000	0.000	0.000
159	A	198	GLU	-1	-0.772	-0.858	9.022	-0.257	-0.257	0.000	0.000	0.000	0.000
160	A	199	SER	0	-0.012	0.000	11.382	0.022	0.022	0.000	0.000	0.000	0.000
161	A	200	ARG	1	0.803	0.879	12.965	0.159	0.159	0.000	0.000	0.000	0.000
162	A	201	PRO	0	0.018	-0.013	15.146	0.001	0.001	0.000	0.000	0.000	0.000
163	A	202	ASP	-1	-0.885	-0.925	16.480	-0.071	-0.071	0.000	0.000	0.000	0.000
164	A	203	GLU	-1	-0.742	-0.819	14.661	-0.112	-0.112	0.000	0.000	0.000	0.000
165	A	204	CYS	0	-0.032	-0.012	15.841	0.000	0.000	0.000	0.000	0.000	0.000
166	A	205	PHE	0	-0.045	-0.036	12.164	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	206	ALA	0	0.014	0.000	15.136	0.006	0.006	0.000	0.000	0.000	0.000
168	A	207	GLY	0	0.021	0.014	15.491	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	208	THR	0	-0.047	-0.027	11.649	0.021	0.021	0.000	0.000	0.000	0.000
170	A	209	GLY	0	0.022	-0.004	14.762	0.012	0.012	0.000	0.000	0.000	0.000
171	A	210	GLU	-1	-0.776	-0.869	18.043	0.034	0.034	0.000	0.000	0.000	0.000
172	A	211	ARG	1	0.823	0.902	13.522	-0.083	-0.083	0.000	0.000	0.000	0.000
173	A	212	PHE	0	0.022	0.015	17.787	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	213	PHE	0	-0.058	-0.045	16.403	0.007	0.007	0.000	0.000	0.000	0.000
175	A	214	LYS	1	0.900	0.947	18.704	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	215	MET	0	-0.013	-0.001	18.369	0.002	0.002	0.000	0.000	0.000	0.000
177	A	216	ASP	-1	-0.760	-0.848	16.349	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	217	LEU	0	-0.091	-0.038	12.882	0.009	0.009	0.000	0.000	0.000	0.000
179	A	218	SER	0	0.056	0.006	12.116	0.000	0.000	0.000	0.000	0.000	0.000
180	A	219	GLY	0	0.055	0.037	10.127	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	220	GLN	0	-0.078	-0.030	9.955	0.020	0.020	0.000	0.000	0.000	0.000
182	A	221	THR	0	0.061	0.038	3.531	-0.290	-0.003	0.008	-0.057	-0.239	0.000
183	A	222	LEU	0	-0.056	-0.013	6.703	0.016	0.016	0.000	0.000	0.000	0.000
184	A	223	PHE	0	0.047	0.011	6.989	0.088	0.088	0.000	0.000	0.000	0.000
185	A	224	LEU	0	-0.015	0.003	8.579	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	225	LYS	1	0.815	0.888	10.716	-0.116	-0.116	0.000	0.000	0.000	0.000
187	A	226	ASN	0	0.012	0.021	13.015	0.013	0.013	0.000	0.000	0.000	0.000
188	A	227	GLN	0	-0.025	-0.022	14.344	0.005	0.005	0.000	0.000	0.000	0.000
189	A	228	ASP	-1	-0.807	-0.896	18.237	0.053	0.053	0.000	0.000	0.000	0.000
190	A	229	GLY	0	0.060	0.018	20.225	0.008	0.008	0.000	0.000	0.000	0.000
191	A	230	GLN	0	-0.035	-0.013	21.278	0.011	0.011	0.000	0.000	0.000	0.000
192	A	231	GLY	0	0.041	0.029	24.159	0.002	0.002	0.000	0.000	0.000	0.000
193	A	232	VAL	0	-0.039	-0.008	22.887	0.003	0.003	0.000	0.000	0.000	0.000
194	A	233	ASN	0	-0.041	-0.045	22.209	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	234	ASN	0	-0.016	-0.015	18.326	0.015	0.015	0.000	0.000	0.000	0.000
196	A	235	ARG	1	0.986	0.987	9.512	-0.175	-0.175	0.000	0.000	0.000	0.000
197	A	236	ARG	1	0.837	0.968	14.850	-0.092	-0.092	0.000	0.000	0.000	0.000
198	A	237	THR	0	-0.023	-0.018	15.433	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	238	TYR	0	-0.027	-0.037	17.397	0.004	0.004	0.000	0.000	0.000	0.000
200	A	239	LYS	1	0.772	0.877	19.255	-0.039	-0.039	0.000	0.000	0.000	0.000
201	A	240	ASN	0	-0.011	-0.006	13.682	0.013	0.013	0.000	0.000	0.000	0.000
202	A	241	ILE	0	0.041	0.007	15.224	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	242	PRO	0	-0.027	0.017	12.500	0.008	0.008	0.000	0.000	0.000	0.000
204	A	243	PHE	0	-0.005	-0.028	13.391	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	244	TYR	0	0.010	0.020	10.888	0.013	0.013	0.000	0.000	0.000	0.000
206	A	245	LEU	0	0.004	0.004	14.294	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	246	SER	0	0.025	-0.023	15.213	0.002	0.002	0.000	0.000	0.000	0.000
208	A	247	SER	0	0.064	0.038	16.888	0.001	0.001	0.000	0.000	0.000	0.000
209	A	248	ARG	1	0.781	0.875	14.457	0.126	0.126	0.000	0.000	0.000	0.000
210	A	249	MET	0	-0.019	0.007	19.934	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	250	TYR	0	-0.062	-0.051	13.826	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	251	GLY	0	0.020	-0.003	16.940	0.004	0.004	0.000	0.000	0.000	0.000
213	A	252	THR	0	-0.035	-0.018	12.302	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	253	PHE	0	-0.006	0.006	14.415	0.013	0.013	0.000	0.000	0.000	0.000
215	A	254	TYR	0	0.024	0.002	9.151	0.001	0.001	0.000	0.000	0.000	0.000
216	A	255	HIS	0	-0.068	-0.033	13.266	0.020	0.020	0.000	0.000	0.000	0.000
217	A	256	THR	0	0.011	-0.002	10.910	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	257	CYS	0	-0.036	-0.032	14.247	0.007	0.007	0.000	0.000	0.000	0.000
219	A	258	ALA	0	-0.007	0.013	11.856	0.007	0.007	0.000	0.000	0.000	0.000
220	A	259	HIS	0	0.009	0.012	10.691	0.011	0.011	0.000	0.000	0.000	0.000
221	A	260	SER	0	0.015	-0.006	7.463	-0.057	-0.057	0.000	0.000	0.000	0.000
222	A	261	LYS	1	0.807	0.914	3.114	-0.842	0.113	0.122	-0.216	-0.861	0.000
223	A	262	LEU	0	0.001	-0.008	4.984	-0.183	-0.076	-0.001	-0.004	-0.101	0.000
224	A	263	SER	0	-0.014	-0.018	2.989	-0.717	-0.198	0.113	-0.147	-0.485	0.000
225	A	264	LEU	0	-0.001	-0.002	4.811	-0.136	-0.099	-0.001	-0.005	-0.031	0.000
226	A	265	ALA	0	0.048	0.020	7.555	0.002	0.002	0.000	0.000	0.000	0.000
227	A	266	GLY	0	-0.080	-0.020	6.695	0.009	0.009	0.000	0.000	0.000	0.000
228	A	267	HIS	0	-0.096	-0.054	3.178	-1.414	-0.662	0.033	-0.163	-0.622	-0.001
229	A	268	SER	0	0.006	-0.017	4.884	0.198	0.198	0.000	0.000	0.000	0.000
230	A	269	THR	0	0.000	-0.004	6.743	0.109	0.109	0.000	0.000	0.000	0.000
231	A	270	ARG	1	0.794	0.884	9.183	0.422	0.422	0.000	0.000	0.000	0.000
232	A	271	SER	0	0.017	-0.011	6.086	0.038	0.038	0.000	0.000	0.000	0.000
233	A	272	VAL	0	-0.017	0.028	7.046	0.036	0.036	0.000	0.000	0.000	0.000
234	A	273	GLN	0	-0.048	-0.034	2.500	-1.518	-0.574	2.541	-0.934	-2.551	-0.006
235	A	274	PHE	0	0.009	-0.007	4.051	-0.085	0.231	0.002	-0.069	-0.248	0.000
236	A	275	LEU	0	0.022	0.012	2.145	-1.382	-0.524	2.126	-0.622	-2.363	-0.001
237	A	276	SER	0	0.003	-0.009	4.213	-0.059	0.056	0.000	-0.026	-0.090	0.000
238	A	277	ASP	-1	-0.817	-0.918	7.685	-0.167	-0.167	0.000	0.000	0.000	0.000
239	A	278	GLN	0	-0.065	-0.044	9.403	0.007	0.007	0.000	0.000	0.000	0.000
240	A	279	ALA	0	-0.028	0.014	10.513	0.005	0.005	0.000	0.000	0.000	0.000
241	A	280	MET	0	-0.033	-0.005	11.556	0.010	0.010	0.000	0.000	0.000	0.000
242	A	281	LEU	0	-0.029	0.002	8.563	0.004	0.004	0.000	0.000	0.000	0.000
243	A	282	ASP	-1	-0.724	-0.827	12.556	-0.058	-0.058	0.000	0.000	0.000	0.000
244	A	283	ALA	0	-0.025	-0.007	12.571	0.011	0.011	0.000	0.000	0.000	0.000
245	A	284	PHE	0	0.015	0.000	14.607	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	285	VAL	0	-0.005	-0.002	15.478	0.004	0.004	0.000	0.000	0.000	0.000
247	A	286	ILE	0	-0.012	-0.007	17.961	0.001	0.001	0.000	0.000	0.000	0.000
248	A	287	ALA	0	0.032	0.022	20.362	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	288	GLY	0	-0.008	-0.013	22.543	0.004	0.004	0.000	0.000	0.000	0.000
250	A	289	ASP	-1	-0.834	-0.910	25.036	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	290	THR	0	-0.039	-0.044	27.413	0.002	0.002	0.000	0.000	0.000	0.000
252	A	291	MET	0	0.031	0.000	20.495	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	292	GLU	-1	-0.745	-0.857	24.442	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	293	GLU	-1	-0.782	-0.861	26.904	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	294	ILE	0	-0.014	0.009	20.203	0.001	0.001	0.000	0.000	0.000	0.000
256	A	295	LEU	0	-0.034	-0.015	21.550	0.001	0.001	0.000	0.000	0.000	0.000
257	A	296	ARG	1	0.828	0.880	23.818	0.022	0.022	0.000	0.000	0.000	0.000
258	A	297	GLY	0	0.023	0.026	24.986	0.001	0.001	0.000	0.000	0.000	0.000
259	A	298	TYR	0	-0.027	-0.013	18.617	0.000	0.000	0.000	0.000	0.000	0.000
260	A	299	ARG	1	0.790	0.884	22.774	0.009	0.009	0.000	0.000	0.000	0.000
261	A	300	ASP	-1	-0.832	-0.890	25.833	-0.022	-0.022	0.000	0.000	0.000	0.000
262	A	301	LEU	0	-0.071	-0.008	21.039	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	302	THR	0	-0.060	-0.028	20.726	0.002	0.002	0.000	0.000	0.000	0.000
264	A	303	GLY	0	-0.015	0.002	24.174	0.004	0.004	0.000	0.000	0.000	0.000
265	A	304	TYR	0	0.016	-0.018	27.115	0.001	0.001	0.000	0.000	0.000	0.000
266	A	305	PRO	0	-0.041	-0.016	28.713	0.001	0.001	0.000	0.000	0.000	0.000
267	A	306	SER	0	0.050	0.045	31.067	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	307	MET	0	-0.021	-0.007	34.411	0.001	0.001	0.000	0.000	0.000	0.000
269	A	308	PRO	0	-0.048	-0.016	34.980	0.000	0.000	0.000	0.000	0.000	0.000
270	A	309	PRO	0	0.072	0.042	37.704	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	310	LEU	0	0.029	0.011	41.068	0.000	0.000	0.000	0.000	0.000	0.000
272	A	311	TRP	0	0.077	0.028	39.749	0.001	0.001	0.000	0.000	0.000	0.000
273	A	312	SER	0	-0.031	0.001	38.516	0.001	0.001	0.000	0.000	0.000	0.000
274	A	313	PHE	0	-0.043	-0.022	36.967	0.001	0.001	0.000	0.000	0.000	0.000
275	A	314	GLY	0	0.086	0.049	40.732	0.000	0.000	0.000	0.000	0.000	0.000
276	A	315	VAL	0	-0.042	-0.026	41.265	0.001	0.001	0.000	0.000	0.000	0.000
277	A	316	TRP	0	-0.002	-0.009	37.786	0.000	0.000	0.000	0.000	0.000	0.000
278	A	317	MET	0	-0.014	0.013	40.360	0.001	0.001	0.000	0.000	0.000	0.000
279	A	318	SER	0	-0.017	-0.017	38.573	0.000	0.000	0.000	0.000	0.000	0.000
280	A	319	ARG	1	0.860	0.920	39.265	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	320	MET	0	-0.034	0.025	34.143	0.000	0.000	0.000	0.000	0.000	0.000
282	A	321	THR	0	-0.013	-0.038	38.363	0.001	0.001	0.000	0.000	0.000	0.000
283	A	322	TYR	0	-0.147	-0.057	40.965	0.000	0.000	0.000	0.000	0.000	0.000
284	A	323	PHE	0	-0.022	-0.019	43.134	0.001	0.001	0.000	0.000	0.000	0.000
285	A	324	SER	0	-0.004	-0.020	46.502	0.000	0.000	0.000	0.000	0.000	0.000
286	A	325	ALA	0	0.080	0.044	49.297	0.000	0.000	0.000	0.000	0.000	0.000
287	A	326	ASP	-1	-0.883	-0.914	51.282	0.012	0.012	0.000	0.000	0.000	0.000
288	A	327	GLU	-1	-0.755	-0.888	47.290	0.017	0.017	0.000	0.000	0.000	0.000
289	A	328	VAL	0	0.024	0.006	46.727	0.000	0.000	0.000	0.000	0.000	0.000
290	A	329	ASN	0	-0.039	-0.033	49.452	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	330	GLU	-1	-0.889	-0.929	52.867	0.011	0.011	0.000	0.000	0.000	0.000
292	A	331	ILE	0	-0.082	-0.034	47.338	0.000	0.000	0.000	0.000	0.000	0.000
293	A	332	CYS	0	-0.047	-0.040	49.764	0.000	0.000	0.000	0.000	0.000	0.000
294	A	333	ASP	-1	-0.866	-0.942	51.194	0.008	0.008	0.000	0.000	0.000	0.000
295	A	334	ARG	1	0.810	0.875	53.244	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	335	MET	0	-0.021	-0.012	45.986	0.000	0.000	0.000	0.000	0.000	0.000
297	A	336	ARG	1	0.949	0.991	51.592	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	337	ALA	0	0.046	0.047	54.403	0.000	0.000	0.000	0.000	0.000	0.000
299	A	338	GLU	-1	-0.853	-0.901	54.116	0.009	0.009	0.000	0.000	0.000	0.000
300	A	339	HIS	0	-0.076	-0.037	54.471	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	340	TYR	0	-0.080	-0.058	48.700	0.000	0.000	0.000	0.000	0.000	0.000
302	A	341	PRO	0	-0.050	-0.024	48.246	0.000	0.000	0.000	0.000	0.000	0.000
303	A	342	CYS	0	0.001	0.003	45.665	0.001	0.001	0.000	0.000	0.000	0.000
304	A	343	ASP	-1	-0.846	-0.874	44.566	0.006	0.006	0.000	0.000	0.000	0.000
305	A	344	VAL	0	-0.039	-0.009	41.080	0.000	0.000	0.000	0.000	0.000	0.000
306	A	345	ILE	0	0.024	0.011	43.631	0.001	0.001	0.000	0.000	0.000	0.000
307	A	346	HIS	0	-0.041	-0.038	36.812	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	347	LEU	0	0.041	0.017	40.779	0.000	0.000	0.000	0.000	0.000	0.000
309	A	348	ASP	-1	-0.780	-0.890	35.601	0.026	0.026	0.000	0.000	0.000	0.000
310	A	349	THR	0	-0.019	-0.004	34.820	0.000	0.000	0.000	0.000	0.000	0.000
311	A	350	GLY	0	-0.011	-0.029	38.055	0.001	0.001	0.000	0.000	0.000	0.000
312	A	351	TRP	0	0.079	0.069	39.803	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	352	PHE	0	-0.013	-0.013	38.725	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	353	ARG	1	0.902	0.951	44.040	-0.017	-0.017	0.000	0.000	0.000	0.000
315	A	354	THR	0	-0.029	-0.032	41.745	0.000	0.000	0.000	0.000	0.000	0.000
316	A	355	ASP	-1	-0.772	-0.901	39.479	0.028	0.028	0.000	0.000	0.000	0.000
317	A	356	TRP	0	-0.057	-0.017	31.030	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	357	LEU	0	-0.098	-0.045	36.357	0.002	0.002	0.000	0.000	0.000	0.000
319	A	358	CYS	0	-0.039	-0.012	35.746	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	359	GLU	-1	-0.834	-0.916	38.135	0.018	0.018	0.000	0.000	0.000	0.000
321	A	360	TRP	0	-0.001	-0.011	40.122	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	361	LYS	1	0.801	0.872	41.981	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	362	PHE	0	-0.023	0.021	44.888	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	363	ASN	0	-0.050	-0.009	46.160	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	364	GLU	-1	-0.874	-0.962	47.949	0.015	0.015	0.000	0.000	0.000	0.000
326	A	365	GLU	-1	-0.811	-0.900	47.722	0.014	0.014	0.000	0.000	0.000	0.000
327	A	366	ARG	1	0.774	0.892	52.195	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	367	PHE	0	0.031	0.004	52.342	0.000	0.000	0.000	0.000	0.000	0.000
329	A	368	PRO	0	0.030	0.042	49.751	0.000	0.000	0.000	0.000	0.000	0.000
330	A	428	ALA	0	0.022	0.007	31.389	0.001	0.001	0.000	0.000	0.000	0.000
331	A	429	GLY	0	0.038	0.002	31.007	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	430	THR	0	-0.030	0.012	26.401	0.002	0.002	0.000	0.000	0.000	0.000
333	A	431	ILE	0	0.049	0.037	29.634	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	432	ASP	-1	-0.696	-0.829	29.181	0.014	0.014	0.000	0.000	0.000	0.000
335	A	433	PHE	0	0.043	0.019	27.943	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	434	THR	0	-0.048	-0.035	25.449	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	435	TYR	0	0.001	-0.005	28.728	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	436	PRO	0	0.031	0.027	31.987	0.001	0.001	0.000	0.000	0.000	0.000
339	A	437	LYS	1	0.915	0.943	34.359	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	438	ALA	0	0.047	0.023	33.750	0.001	0.001	0.000	0.000	0.000	0.000
341	A	439	THR	0	0.007	-0.001	32.186	0.001	0.001	0.000	0.000	0.000	0.000
342	A	440	GLU	-1	-0.822	-0.917	34.632	0.005	0.005	0.000	0.000	0.000	0.000
343	A	441	TRP	0	-0.014	0.006	36.141	0.000	0.000	0.000	0.000	0.000	0.000
344	A	442	TYR	0	0.024	-0.004	33.402	0.000	0.000	0.000	0.000	0.000	0.000
345	A	443	LYS	1	0.823	0.907	35.394	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	444	GLY	0	0.013	0.009	38.220	0.000	0.000	0.000	0.000	0.000	0.000
347	A	445	LEU	0	-0.060	-0.032	37.649	0.000	0.000	0.000	0.000	0.000	0.000
348	A	446	LEU	0	0.014	-0.001	35.562	0.000	0.000	0.000	0.000	0.000	0.000
349	A	447	LYS	1	0.848	0.913	40.157	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	448	GLN	0	-0.029	-0.015	43.258	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	449	LEU	0	0.006	-0.004	40.436	0.000	0.000	0.000	0.000	0.000	0.000
352	A	450	LEU	0	-0.026	-0.008	40.114	0.000	0.000	0.000	0.000	0.000	0.000
353	A	451	ASP	-1	-0.832	-0.883	44.316	0.006	0.006	0.000	0.000	0.000	0.000
354	A	452	MET	0	-0.105	-0.038	47.348	0.000	0.000	0.000	0.000	0.000	0.000
355	A	453	GLY	0	0.036	0.015	47.222	0.000	0.000	0.000	0.000	0.000	0.000
356	A	454	VAL	0	-0.060	-0.007	41.762	0.000	0.000	0.000	0.000	0.000	0.000
357	A	455	THR	0	0.062	0.029	42.294	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	456	CYS	0	-0.085	-0.022	37.026	0.000	0.000	0.000	0.000	0.000	0.000
359	A	457	ILE	0	0.046	0.018	34.963	0.001	0.001	0.000	0.000	0.000	0.000
360	A	458	LYS	1	0.830	0.912	31.823	-0.028	-0.028	0.000	0.000	0.000	0.000
361	A	459	THR	0	-0.042	-0.019	29.412	0.000	0.000	0.000	0.000	0.000	0.000
362	A	460	ASP	-1	-0.782	-0.923	28.887	0.035	0.035	0.000	0.000	0.000	0.000
363	A	461	PHE	0	-0.019	0.002	25.730	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	462	GLY	0	0.019	0.016	24.585	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	463	GLU	-1	-0.804	-0.896	19.778	0.048	0.048	0.000	0.000	0.000	0.000
366	A	464	ASN	0	-0.020	-0.007	19.350	0.010	0.010	0.000	0.000	0.000	0.000
367	A	465	ILE	0	0.010	0.018	21.225	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	466	HIS	1	0.864	0.912	22.707	-0.036	-0.036	0.000	0.000	0.000	0.000
369	A	467	MET	0	0.043	0.028	17.661	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	468	ASP	-1	-0.907	-0.930	22.013	0.062	0.062	0.000	0.000	0.000	0.000
371	A	469	ALA	0	-0.043	-0.024	24.446	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	470	VAL	0	0.013	0.003	25.684	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	471	TYR	0	-0.031	-0.041	24.648	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	472	LYS	1	0.768	0.875	28.009	-0.016	-0.016	0.000	0.000	0.000	0.000
375	A	473	GLY	0	0.064	0.027	26.875	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	474	MET	0	-0.057	0.002	21.205	0.000	0.000	0.000	0.000	0.000	0.000
377	A	475	LYS	1	0.897	0.939	16.898	0.007	0.007	0.000	0.000	0.000	0.000
378	A	476	PRO	0	0.108	0.035	20.468	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	477	GLU	-1	-0.858	-0.927	15.509	0.014	0.014	0.000	0.000	0.000	0.000
380	A	478	LEU	0	-0.019	-0.002	15.638	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	479	LEU	0	-0.001	-0.001	17.596	0.001	0.001	0.000	0.000	0.000	0.000
382	A	480	ASN	0	-0.009	-0.018	17.608	0.010	0.010	0.000	0.000	0.000	0.000
383	A	481	ASN	0	0.055	0.019	13.515	0.008	0.008	0.000	0.000	0.000	0.000
384	A	482	LEU	0	0.027	0.009	17.942	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	483	TYR	0	-0.003	-0.016	20.321	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	484	ALA	0	0.036	0.023	22.092	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	485	LEU	0	0.016	0.012	22.740	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	486	LEU	0	-0.049	-0.035	24.630	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	487	TYR	0	-0.113	-0.064	26.497	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	488	GLN	0	0.017	-0.012	25.135	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	489	LYS	1	0.852	0.924	28.705	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	490	ALA	0	-0.037	-0.011	30.369	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	491	ALA	0	0.071	0.014	32.663	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	492	TYR	0	-0.004	0.020	32.709	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	493	GLU	-1	-0.819	-0.907	33.300	0.001	0.001	0.000	0.000	0.000	0.000
396	A	494	ILE	0	-0.040	-0.010	36.160	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	495	THR	0	0.035	-0.003	37.367	0.000	0.000	0.000	0.000	0.000	0.000
398	A	496	LYS	1	0.871	0.938	38.448	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	497	GLU	-1	-0.960	-0.967	40.281	0.000	0.000	0.000	0.000	0.000	0.000
400	A	498	VAL	0	-0.054	-0.015	42.453	0.000	0.000	0.000	0.000	0.000	0.000
401	A	499	THR	0	-0.033	-0.024	42.019	0.000	0.000	0.000	0.000	0.000	0.000
402	A	500	GLY	0	0.000	0.014	43.219	0.000	0.000	0.000	0.000	0.000	0.000
403	A	501	ASP	-1	-0.883	-0.955	40.695	0.003	0.003	0.000	0.000	0.000	0.000
404	A	502	GLY	0	-0.019	-0.031	36.816	0.001	0.001	0.000	0.000	0.000	0.000
405	A	503	ILE	0	-0.060	-0.041	35.416	0.000	0.000	0.000	0.000	0.000	0.000
406	A	504	VAL	0	-0.017	-0.017	30.896	0.001	0.001	0.000	0.000	0.000	0.000
407	A	505	TRP	0	0.009	0.020	32.191	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	506	ALA	0	0.011	0.019	27.487	0.002	0.002	0.000	0.000	0.000	0.000
409	A	507	ARG	1	0.790	0.882	24.600	-0.047	-0.047	0.000	0.000	0.000	0.000
410	A	508	ALA	0	0.004	0.010	22.213	0.004	0.004	0.000	0.000	0.000	0.000
411	A	509	ALA	0	0.026	-0.007	21.085	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	510	TRP	0	0.030	0.017	12.606	0.009	0.009	0.000	0.000	0.000	0.000
413	A	511	ALA	0	0.040	0.012	17.799	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	512	GLY	0	0.019	0.007	19.553	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	513	CYS	0	-0.097	-0.022	22.827	0.000	0.000	0.000	0.000	0.000	0.000
416	A	514	GLN	0	0.016	0.001	23.658	0.005	0.005	0.000	0.000	0.000	0.000
417	A	515	ARG	1	0.841	0.911	24.651	0.005	0.005	0.000	0.000	0.000	0.000
418	A	516	TYR	0	-0.041	-0.029	27.690	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	517	PRO	0	-0.013	0.031	29.998	0.002	0.002	0.000	0.000	0.000	0.000
420	A	518	LEU	0	0.011	-0.014	30.457	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	519	HIS	0	-0.004	-0.009	25.757	0.001	0.001	0.000	0.000	0.000	0.000
422	A	520	TRP	0	-0.030	-0.027	28.215	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	521	GLY	0	-0.005	-0.012	26.138	0.003	0.003	0.000	0.000	0.000	0.000
424	A	522	GLY	0	-0.021	0.012	25.765	0.003	0.003	0.000	0.000	0.000	0.000
425	A	523	ASP	-1	-0.852	-0.909	26.380	0.040	0.040	0.000	0.000	0.000	0.000
426	A	524	SER	0	0.010	0.007	27.316	0.003	0.003	0.000	0.000	0.000	0.000
427	A	525	CYS	0	0.016	0.038	28.381	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	526	SER	0	-0.055	-0.053	30.343	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	527	SER	0	0.030	-0.025	30.892	0.000	0.000	0.000	0.000	0.000	0.000
430	A	528	TRP	0	0.043	0.013	31.819	0.000	0.000	0.000	0.000	0.000	0.000
431	A	529	ASP	-1	-0.887	-0.937	26.985	0.032	0.032	0.000	0.000	0.000	0.000
432	A	530	GLY	0	0.015	0.022	26.963	0.002	0.002	0.000	0.000	0.000	0.000
433	A	531	MET	0	-0.036	0.018	28.342	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	532	ALA	0	0.068	0.017	27.430	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	533	GLY	0	-0.028	-0.007	24.078	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	534	SER	0	0.001	-0.049	24.023	0.002	0.002	0.000	0.000	0.000	0.000
437	A	535	LEU	0	-0.061	-0.016	25.688	0.000	0.000	0.000	0.000	0.000	0.000
438	A	536	LYS	1	0.925	0.968	21.513	-0.025	-0.025	0.000	0.000	0.000	0.000
439	A	537	GLY	0	0.024	0.021	21.463	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	538	GLY	0	0.032	-0.009	22.380	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	539	LEU	0	0.008	-0.008	23.521	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	540	HIS	0	0.006	0.011	17.982	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	541	PHE	0	0.013	0.015	19.927	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	542	GLY	0	0.003	0.003	22.036	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	543	LEU	0	-0.036	-0.020	20.318	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	544	SER	0	-0.012	-0.022	18.514	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	545	GLY	0	0.031	0.015	20.212	0.001	0.001	0.000	0.000	0.000	0.000
448	A	546	PHE	0	-0.020	0.012	21.338	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	547	ALA	0	0.021	0.012	25.570	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	548	PHE	0	-0.029	-0.028	29.082	0.001	0.001	0.000	0.000	0.000	0.000
451	A	549	TRP	0	0.024	0.017	25.506	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	550	SER	0	0.009	-0.027	29.212	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	551	HIS	1	0.848	0.929	29.297	-0.014	-0.014	0.000	0.000	0.000	0.000
454	A	552	ASP	-1	-0.726	-0.828	30.996	0.023	0.023	0.000	0.000	0.000	0.000
455	A	553	VAL	0	-0.076	0.016	33.160	0.001	0.001	0.000	0.000	0.000	0.000
456	A	554	PRO	0	-0.001	-0.016	35.860	0.000	0.000	0.000	0.000	0.000	0.000
457	A	555	GLY	0	0.080	0.016	32.036	0.001	0.001	0.000	0.000	0.000	0.000
458	A	556	PHE	0	-0.034	-0.002	30.787	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	557	HIS	0	-0.004	-0.001	29.226	0.001	0.001	0.000	0.000	0.000	0.000
460	A	558	THR	0	0.031	0.029	32.893	0.000	0.000	0.000	0.000	0.000	0.000
461	A	559	LEU	0	-0.055	-0.016	29.565	0.003	0.003	0.000	0.000	0.000	0.000
462	A	560	PRO	0	0.014	0.013	34.079	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	561	ASN	0	0.054	0.019	34.542	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	562	PHE	0	0.069	0.008	29.719	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	563	MET	0	0.038	0.025	34.610	0.000	0.000	0.000	0.000	0.000	0.000
466	A	564	ASN	0	-0.054	-0.028	37.929	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	565	SER	0	-0.018	0.001	37.695	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	566	ILE	0	-0.019	-0.013	40.104	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	567	VAL	0	-0.005	-0.006	38.468	0.001	0.001	0.000	0.000	0.000	0.000
470	A	568	ALA	0	0.023	0.019	38.980	0.000	0.000	0.000	0.000	0.000	0.000
471	A	569	GLU	-1	-0.899	-0.972	40.922	0.014	0.014	0.000	0.000	0.000	0.000
472	A	570	ASP	-1	-0.839	-0.900	40.555	0.014	0.014	0.000	0.000	0.000	0.000
473	A	571	VAL	0	0.076	0.033	35.680	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	572	TYR	0	-0.030	-0.033	38.139	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	573	MET	0	0.007	0.006	39.948	0.000	0.000	0.000	0.000	0.000	0.000
476	A	574	ARG	1	0.837	0.906	37.507	-0.010	-0.010	0.000	0.000	0.000	0.000
477	A	575	TRP	0	0.017	0.026	30.626	0.000	0.000	0.000	0.000	0.000	0.000
478	A	576	THR	0	-0.085	-0.040	36.891	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	577	GLN	0	-0.007	0.014	39.341	0.000	0.000	0.000	0.000	0.000	0.000
480	A	578	PHE	0	0.060	0.010	29.797	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	579	GLY	0	-0.045	-0.031	35.307	0.000	0.000	0.000	0.000	0.000	0.000
482	A	580	VAL	0	0.002	0.015	36.409	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	581	PHE	0	-0.011	0.015	36.571	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	582	THR	0	0.020	0.001	31.811	0.001	0.001	0.000	0.000	0.000	0.000
485	A	583	SER	0	0.039	0.036	32.493	0.000	0.000	0.000	0.000	0.000	0.000
486	A	584	HIS	1	0.848	0.912	34.068	-0.008	-0.008	0.000	0.000	0.000	0.000
487	A	585	ILE	0	0.018	0.037	34.916	0.001	0.001	0.000	0.000	0.000	0.000
488	A	586	ARG	1	0.887	0.930	33.189	-0.023	-0.023	0.000	0.000	0.000	0.000
489	A	587	TYR	0	0.003	0.004	36.466	0.001	0.001	0.000	0.000	0.000	0.000
490	A	588	HIS	0	-0.033	-0.035	34.009	0.001	0.001	0.000	0.000	0.000	0.000
491	A	589	GLY	0	0.063	0.019	35.487	0.001	0.001	0.000	0.000	0.000	0.000
492	A	590	THR	0	-0.031	-0.033	34.499	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	591	ASN	0	-0.006	0.016	37.320	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	592	LYS	1	0.996	0.998	40.742	-0.017	-0.017	0.000	0.000	0.000	0.000
495	A	593	ARG	1	0.899	0.949	36.189	-0.023	-0.023	0.000	0.000	0.000	0.000
496	A	594	GLU	-1	-0.769	-0.863	42.590	0.016	0.016	0.000	0.000	0.000	0.000
497	A	595	PRO	0	0.093	0.035	45.846	0.000	0.000	0.000	0.000	0.000	0.000
498	A	596	TRP	0	-0.002	0.008	47.396	0.000	0.000	0.000	0.000	0.000	0.000
499	A	597	HIS	0	-0.098	-0.052	46.740	0.000	0.000	0.000	0.000	0.000	0.000
500	A	598	TYR	0	-0.047	-0.023	42.660	0.001	0.001	0.000	0.000	0.000	0.000
501	A	599	PRO	0	0.114	0.042	47.864	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	600	ALA	0	0.000	0.015	49.953	0.000	0.000	0.000	0.000	0.000	0.000
503	A	601	ILE	0	0.004	-0.010	45.378	0.000	0.000	0.000	0.000	0.000	0.000
504	A	602	ALA	0	-0.005	0.009	48.459	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	603	PRO	0	-0.017	-0.015	49.575	0.000	0.000	0.000	0.000	0.000	0.000
506	A	604	LEU	0	0.024	0.016	48.097	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	605	VAL	0	0.065	0.011	44.541	0.000	0.000	0.000	0.000	0.000	0.000
508	A	606	LYS	1	0.847	0.937	46.731	-0.008	-0.008	0.000	0.000	0.000	0.000
509	A	607	LYS	1	0.947	0.973	49.438	-0.005	-0.005	0.000	0.000	0.000	0.000
510	A	608	TRP	0	-0.009	-0.018	41.304	0.000	0.000	0.000	0.000	0.000	0.000
511	A	609	TRP	0	-0.013	-0.021	43.164	0.000	0.000	0.000	0.000	0.000	0.000
512	A	610	LYS	1	0.836	0.892	46.200	-0.005	-0.005	0.000	0.000	0.000	0.000
513	A	611	LEU	0	0.008	0.024	44.029	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	612	ARG	1	0.780	0.872	37.666	-0.007	-0.007	0.000	0.000	0.000	0.000
515	A	613	TYR	0	-0.034	-0.077	44.100	0.000	0.000	0.000	0.000	0.000	0.000
516	A	614	SER	0	-0.057	-0.023	46.746	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	615	LEU	0	0.041	0.012	41.766	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	616	ILE	0	-0.013	0.019	42.464	0.000	0.000	0.000	0.000	0.000	0.000
519	A	617	PRO	0	0.012	0.000	42.875	0.000	0.000	0.000	0.000	0.000	0.000
520	A	618	TYR	0	-0.004	-0.009	37.786	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	619	ILE	0	0.016	0.006	37.585	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	620	ILE	0	0.002	0.005	38.647	0.000	0.000	0.000	0.000	0.000	0.000
523	A	621	GLU	-1	-0.847	-0.924	40.028	-0.005	-0.005	0.000	0.000	0.000	0.000
524	A	622	GLN	0	0.006	0.003	36.492	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	623	SER	0	-0.024	-0.039	35.299	0.000	0.000	0.000	0.000	0.000	0.000
526	A	624	LYS	1	0.824	0.912	35.900	0.003	0.003	0.000	0.000	0.000	0.000
527	A	625	LEU	0	0.028	0.028	36.543	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	626	ALA	0	-0.034	0.008	31.987	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	627	VAL	0	-0.063	-0.047	32.021	0.000	0.000	0.000	0.000	0.000	0.000
530	A	628	GLU	-1	-0.926	-0.942	33.585	-0.009	-0.009	0.000	0.000	0.000	0.000
531	A	629	SER	0	-0.078	-0.067	31.529	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	630	GLY	0	0.033	0.013	27.589	0.001	0.001	0.000	0.000	0.000	0.000
533	A	631	TRP	0	-0.002	0.011	27.092	0.001	0.001	0.000	0.000	0.000	0.000
534	A	632	PRO	0	-0.029	0.011	26.409	0.001	0.001	0.000	0.000	0.000	0.000
535	A	633	LEU	0	-0.030	-0.018	29.137	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	634	LEU	0	-0.046	-0.002	26.948	0.000	0.000	0.000	0.000	0.000	0.000
537	A	635	GLN	0	0.001	0.001	27.559	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	636	ALA	0	0.097	0.045	24.360	0.000	0.000	0.000	0.000	0.000	0.000
539	A	637	LEU	0	0.063	0.022	26.400	-0.002	-0.002	0.000	0.000	0.000	0.000
540	A	638	ILE	0	0.058	0.039	21.747	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	639	LEU	0	-0.075	-0.033	25.017	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	640	HIS	1	0.775	0.889	27.222	0.011	0.011	0.000	0.000	0.000	0.000
543	A	641	HIS	0	-0.008	-0.007	28.920	0.001	0.001	0.000	0.000	0.000	0.000
544	A	642	PRO	0	0.036	0.028	25.303	0.001	0.001	0.000	0.000	0.000	0.000
545	A	643	GLU	-1	-0.870	-0.924	25.371	-0.043	-0.043	0.000	0.000	0.000	0.000
546	A	644	ASP	-1	-0.797	-0.871	27.819	-0.021	-0.021	0.000	0.000	0.000	0.000
547	A	645	LYS	1	0.836	0.893	20.592	0.056	0.056	0.000	0.000	0.000	0.000
548	A	646	LEU	0	0.014	0.011	24.992	0.000	0.000	0.000	0.000	0.000	0.000
549	A	647	CYS	0	0.003	-0.004	26.287	0.003	0.003	0.000	0.000	0.000	0.000
550	A	648	TRP	0	-0.045	-0.033	18.771	0.003	0.003	0.000	0.000	0.000	0.000
551	A	649	HIS	0	-0.140	-0.091	19.441	0.003	0.003	0.000	0.000	0.000	0.000
552	A	650	ILE	0	-0.008	0.008	23.514	0.003	0.003	0.000	0.000	0.000	0.000
553	A	651	ASP	-1	-0.826	-0.927	22.915	0.008	0.008	0.000	0.000	0.000	0.000
554	A	652	ASP	-1	-0.872	-0.936	25.400	0.005	0.005	0.000	0.000	0.000	0.000
555	A	653	GLU	-1	-0.804	-0.915	28.894	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	654	TYR	0	-0.078	-0.066	28.989	0.000	0.000	0.000	0.000	0.000	0.000
557	A	655	TYR	0	0.036	0.018	30.615	0.000	0.000	0.000	0.000	0.000	0.000
558	A	656	PHE	0	-0.003	0.014	31.836	0.001	0.001	0.000	0.000	0.000	0.000
559	A	657	GLY	0	0.024	0.013	33.866	0.000	0.000	0.000	0.000	0.000	0.000
560	A	658	ASN	0	-0.055	-0.043	34.253	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	659	ASP	-1	-0.860	-0.938	36.093	-0.008	-0.008	0.000	0.000	0.000	0.000
562	A	660	PHE	0	-0.016	-0.006	37.269	0.000	0.000	0.000	0.000	0.000	0.000
563	A	661	LEU	0	-0.026	0.014	33.673	0.000	0.000	0.000	0.000	0.000	0.000
564	A	662	VAL	0	-0.025	-0.032	34.015	0.001	0.001	0.000	0.000	0.000	0.000
565	A	663	ALA	0	0.046	0.036	33.349	0.000	0.000	0.000	0.000	0.000	0.000
566	A	664	PRO	0	0.012	-0.002	32.693	0.000	0.000	0.000	0.000	0.000	0.000
567	A	665	VAL	0	0.002	0.012	34.740	0.000	0.000	0.000	0.000	0.000	0.000
568	A	666	MET	0	-0.044	-0.030	29.542	0.002	0.002	0.000	0.000	0.000	0.000
569	A	667	ASN	0	-0.016	-0.021	34.080	0.002	0.002	0.000	0.000	0.000	0.000
570	A	668	SER	0	0.049	0.010	36.848	0.000	0.000	0.000	0.000	0.000	0.000
571	A	669	GLU	-1	-0.942	-0.974	38.101	0.013	0.013	0.000	0.000	0.000	0.000
572	A	670	ASN	0	-0.061	-0.025	40.437	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	671	ARG	1	0.919	0.965	40.161	-0.006	-0.006	0.000	0.000	0.000	0.000
574	A	672	ARG	1	0.758	0.847	32.384	-0.003	-0.003	0.000	0.000	0.000	0.000
575	A	673	ASP	-1	-0.811	-0.899	34.950	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	674	ILE	0	-0.052	-0.020	35.026	0.001	0.001	0.000	0.000	0.000	0.000
577	A	675	TYR	0	-0.043	-0.044	31.576	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	676	LEU	0	-0.007	0.005	34.429	0.000	0.000	0.000	0.000	0.000	0.000
579	A	677	PRO	0	0.060	0.041	32.667	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	678	GLU	-1	-0.911	-0.960	34.588	-0.019	-0.019	0.000	0.000	0.000	0.000
581	A	679	GLY	0	0.003	-0.009	36.850	0.000	0.000	0.000	0.000	0.000	0.000
582	A	680	GLN	0	-0.042	-0.002	39.837	0.000	0.000	0.000	0.000	0.000	0.000
583	A	681	TRP	0	-0.024	-0.023	36.348	0.001	0.001	0.000	0.000	0.000	0.000
584	A	682	VAL	0	0.007	0.014	42.677	0.000	0.000	0.000	0.000	0.000	0.000
585	A	683	ASN	0	0.042	0.036	43.779	0.000	0.000	0.000	0.000	0.000	0.000
586	A	684	PHE	0	0.014	-0.011	43.325	0.000	0.000	0.000	0.000	0.000	0.000
587	A	685	PHE	0	-0.021	-0.007	42.786	0.000	0.000	0.000	0.000	0.000	0.000
588	A	686	THR	0	-0.021	-0.024	47.370	0.000	0.000	0.000	0.000	0.000	0.000
589	A	687	GLY	0	0.045	0.017	48.450	0.000	0.000	0.000	0.000	0.000	0.000
590	A	688	GLU	-1	-0.998	-0.965	46.962	-0.002	-0.002	0.000	0.000	0.000	0.000
591	A	689	ARG	1	0.773	0.822	46.798	0.006	0.006	0.000	0.000	0.000	0.000
592	A	690	LEU	0	-0.016	-0.008	42.433	0.000	0.000	0.000	0.000	0.000	0.000
593	A	691	GLN	0	-0.015	-0.014	43.877	0.000	0.000	0.000	0.000	0.000	0.000
594	A	692	GLY	0	0.021	-0.005	41.168	0.000	0.000	0.000	0.000	0.000	0.000
595	A	693	GLY	0	0.033	0.050	37.162	0.001	0.001	0.000	0.000	0.000	0.000
596	A	694	ARG	1	0.900	0.937	37.010	0.006	0.006	0.000	0.000	0.000	0.000
597	A	695	TRP	0	0.062	0.029	30.968	0.001	0.001	0.000	0.000	0.000	0.000
598	A	696	LEU	0	-0.095	-0.041	37.475	0.000	0.000	0.000	0.000	0.000	0.000
599	A	697	LYS	1	0.861	0.915	38.843	0.002	0.002	0.000	0.000	0.000	0.000
600	A	698	GLU	-1	-0.849	-0.921	39.138	0.001	0.001	0.000	0.000	0.000	0.000
601	A	699	VAL	0	0.030	0.029	40.594	0.000	0.000	0.000	0.000	0.000	0.000
602	A	700	TYR	0	-0.049	-0.021	41.621	0.001	0.001	0.000	0.000	0.000	0.000
603	A	701	VAL	0	0.008	0.004	40.494	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	702	PRO	0	0.022	0.018	43.730	0.001	0.001	0.000	0.000	0.000	0.000
605	A	703	LEU	0	0.055	0.023	43.426	0.000	0.000	0.000	0.000	0.000	0.000
606	A	704	GLU	-1	-0.926	-0.986	44.702	0.007	0.007	0.000	0.000	0.000	0.000
607	A	705	GLU	-1	-0.946	-0.968	44.387	0.002	0.002	0.000	0.000	0.000	0.000
608	A	706	MET	0	-0.026	0.010	37.774	0.001	0.001	0.000	0.000	0.000	0.000
609	A	707	PRO	0	0.018	0.000	38.371	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	708	VAL	0	0.001	0.010	38.542	0.000	0.000	0.000	0.000	0.000	0.000
611	A	709	TYR	0	0.007	0.004	37.995	0.000	0.000	0.000	0.000	0.000	0.000
612	A	710	VAL	0	0.035	0.022	39.819	0.000	0.000	0.000	0.000	0.000	0.000
613	A	711	ARG	1	0.862	0.918	35.832	0.011	0.011	0.000	0.000	0.000	0.000
614	A	712	GLU	-1	-0.793	-0.865	42.340	-0.006	-0.006	0.000	0.000	0.000	0.000
615	A	713	ASN	0	-0.082	-0.034	45.574	0.000	0.000	0.000	0.000	0.000	0.000
616	A	714	ALA	0	0.019	0.011	43.572	0.001	0.001	0.000	0.000	0.000	0.000
617	A	715	VAL	0	0.023	-0.002	44.977	0.000	0.000	0.000	0.000	0.000	0.000
618	A	716	ILE	0	-0.015	0.005	42.507	0.000	0.000	0.000	0.000	0.000	0.000
619	A	717	PRO	0	-0.027	-0.015	44.376	0.000	0.000	0.000	0.000	0.000	0.000
620	A	718	ILE	0	0.032	0.006	46.445	0.000	0.000	0.000	0.000	0.000	0.000
621	A	719	TYR	0	-0.047	-0.013	48.652	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	720	PRO	0	-0.054	-0.032	50.959	0.000	0.000	0.000	0.000	0.000	0.000
623	A	721	GLU	-1	-0.893	-0.936	53.661	0.002	0.002	0.000	0.000	0.000	0.000
624	A	722	GLU	-1	-0.852	-0.900	53.421	0.005	0.005	0.000	0.000	0.000	0.000
625	A	723	VAL	0	-0.021	-0.012	50.897	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)