FMO DATABASE

FMODB ID: Z621N

Calculation Name: 1H6K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H6K

Chain ID: A

ChEMBL ID:

UniProt ID: Q09161

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	728
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-18977336.923526
FMO2-HF: Nuclear repulsion	18677965.587438
FMO2-HF: Total energy	-299371.336089
FMO2-MP2: Total energy	-300236.335227

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:27:THR)

Summations of interaction energy for fragment #1(A:27:THR)

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.
-12.165	-5.718	6.04	-4.683	-7.803	-0.019

Interaction energy analysis for fragmet #1(A:27:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.020

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	29	ASP	-1	-0.877	-0.942	2.779	-4.295	-0.920	0.085	-1.512	-1.948	0.005
4	A	30	HIS	0	-0.046	-0.022	2.850	-0.220	0.982	0.333	-0.436	-1.098	0.000
5	A	31	LEU	0	0.049	0.013	3.556	-0.745	-0.037	0.020	-0.243	-0.485	0.001
6	A	32	GLU	-1	-0.843	-0.912	6.479	-0.725	-0.725	0.000	0.000	0.000	0.000
7	A	33	SER	0	0.018	0.015	7.570	0.031	0.031	0.000	0.000	0.000	0.000
8	A	34	LEU	0	-0.036	-0.015	7.924	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	35	ILE	0	0.023	0.006	10.349	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	36	CYS	0	-0.039	-0.020	11.987	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	37	LYS	1	0.918	0.962	10.974	-0.263	-0.263	0.000	0.000	0.000	0.000
12	A	38	VAL	0	0.007	0.024	14.767	0.001	0.001	0.000	0.000	0.000	0.000
13	A	39	GLY	0	0.001	-0.014	16.433	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	40	GLU	-1	-0.907	-0.935	17.554	0.106	0.106	0.000	0.000	0.000	0.000
15	A	41	LYS	1	0.933	0.960	20.267	-0.149	-0.149	0.000	0.000	0.000	0.000
16	A	42	SER	0	0.019	-0.004	19.062	0.022	0.022	0.000	0.000	0.000	0.000
17	A	43	ALA	0	-0.009	0.006	21.175	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	44	CYS	0	-0.030	-0.009	20.455	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	45	SER	0	0.024	-0.011	22.802	0.000	0.000	0.000	0.000	0.000	0.000
20	A	46	LEU	0	0.041	0.021	21.195	0.018	0.018	0.000	0.000	0.000	0.000
21	A	47	GLU	-1	-0.793	-0.890	21.526	0.112	0.112	0.000	0.000	0.000	0.000
22	A	48	SER	0	0.001	0.004	20.975	0.007	0.007	0.000	0.000	0.000	0.000
23	A	49	ASN	0	-0.060	-0.040	17.646	0.047	0.047	0.000	0.000	0.000	0.000
24	A	50	LEU	0	-0.021	0.000	17.067	0.030	0.030	0.000	0.000	0.000	0.000
25	A	51	GLU	-1	-0.776	-0.881	17.565	0.116	0.116	0.000	0.000	0.000	0.000
26	A	52	GLY	0	-0.025	-0.012	16.688	0.007	0.007	0.000	0.000	0.000	0.000
27	A	53	LEU	0	-0.032	-0.024	11.495	0.050	0.050	0.000	0.000	0.000	0.000
28	A	54	ALA	0	0.022	-0.013	12.888	0.033	0.033	0.000	0.000	0.000	0.000
29	A	55	GLY	0	0.005	0.002	14.175	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	56	VAL	0	-0.044	-0.021	8.708	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	57	LEU	0	0.007	-0.011	8.952	0.033	0.033	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.874	-0.926	10.349	-0.074	-0.074	0.000	0.000	0.000	0.000
33	A	59	ALA	0	-0.016	-0.010	9.997	-0.107	-0.107	0.000	0.000	0.000	0.000
34	A	60	ASP	-1	-0.867	-0.926	5.268	0.277	0.277	0.000	0.000	0.000	0.000
35	A	61	LEU	0	-0.049	-0.030	7.638	-0.290	-0.290	0.000	0.000	0.000	0.000
36	A	62	PRO	0	-0.041	-0.024	9.460	-0.088	-0.088	0.000	0.000	0.000	0.000
37	A	63	ASN	0	-0.023	-0.017	6.370	0.196	0.196	0.000	0.000	0.000	0.000
38	A	64	TYR	0	0.045	0.028	2.137	-8.263	-7.101	5.602	-2.492	-4.272	-0.025
39	A	65	LYS	1	0.849	0.932	7.195	0.539	0.539	0.000	0.000	0.000	0.000
40	A	66	SER	0	-0.004	-0.017	10.806	0.072	0.072	0.000	0.000	0.000	0.000
41	A	67	LYS	1	0.830	0.925	6.061	1.059	1.059	0.000	0.000	0.000	0.000
42	A	68	ILE	0	0.047	0.009	7.815	0.076	0.076	0.000	0.000	0.000	0.000
43	A	69	LEU	0	-0.012	0.007	10.556	0.038	0.038	0.000	0.000	0.000	0.000
44	A	70	ARG	1	0.930	0.975	8.783	0.716	0.716	0.000	0.000	0.000	0.000
45	A	71	LEU	0	-0.005	0.017	8.189	0.028	0.028	0.000	0.000	0.000	0.000
46	A	72	LEU	0	0.010	0.003	12.777	0.034	0.034	0.000	0.000	0.000	0.000
47	A	73	CYS	0	-0.038	-0.019	15.481	0.010	0.010	0.000	0.000	0.000	0.000
48	A	74	THR	0	-0.049	-0.033	15.208	0.004	0.004	0.000	0.000	0.000	0.000
49	A	75	VAL	0	-0.002	0.000	15.206	0.009	0.009	0.000	0.000	0.000	0.000
50	A	76	ALA	0	-0.023	0.000	18.012	0.014	0.014	0.000	0.000	0.000	0.000
51	A	77	ARG	1	0.822	0.884	18.903	0.143	0.143	0.000	0.000	0.000	0.000
52	A	78	LEU	0	-0.013	-0.007	17.736	0.003	0.003	0.000	0.000	0.000	0.000
53	A	79	LEU	0	-0.006	0.006	17.911	0.008	0.008	0.000	0.000	0.000	0.000
54	A	80	PRO	0	0.000	0.011	21.890	0.009	0.009	0.000	0.000	0.000	0.000
55	A	81	GLU	-1	-0.781	-0.875	23.730	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	82	LYS	1	0.799	0.904	17.828	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	83	LEU	0	0.003	0.013	22.769	0.006	0.006	0.000	0.000	0.000	0.000
58	A	84	THR	0	-0.026	-0.026	23.886	0.002	0.002	0.000	0.000	0.000	0.000
59	A	85	ILE	0	-0.003	0.025	19.898	0.006	0.006	0.000	0.000	0.000	0.000
60	A	86	TYR	0	-0.016	-0.042	16.160	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	87	THR	0	-0.014	-0.022	20.071	0.001	0.001	0.000	0.000	0.000	0.000
62	A	88	THR	0	0.039	-0.005	22.428	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	89	LEU	0	-0.015	0.008	14.600	0.000	0.000	0.000	0.000	0.000	0.000
64	A	90	VAL	0	0.000	-0.007	18.040	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	91	GLY	0	0.016	0.003	19.298	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	92	LEU	0	0.004	0.001	19.412	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	93	LEU	0	-0.033	-0.007	13.878	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	94	ASN	0	-0.026	-0.010	17.939	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	95	ALA	0	-0.019	-0.011	20.703	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	96	ARG	1	0.764	0.885	16.972	-0.103	-0.103	0.000	0.000	0.000	0.000
71	A	97	ASN	0	-0.023	-0.018	16.184	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	98	TYR	0	0.087	0.036	19.321	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	99	ASN	0	-0.005	-0.021	19.970	0.009	0.009	0.000	0.000	0.000	0.000
74	A	100	PHE	0	0.042	0.021	13.440	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	101	GLY	0	0.068	0.033	17.996	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	102	GLY	0	-0.022	-0.008	20.550	0.002	0.002	0.000	0.000	0.000	0.000
77	A	103	GLU	-1	-0.802	-0.888	17.505	-0.259	-0.259	0.000	0.000	0.000	0.000
78	A	104	PHE	0	-0.006	-0.012	17.283	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	105	VAL	0	0.027	0.007	19.549	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	106	GLU	-1	-0.888	-0.920	22.137	-0.166	-0.166	0.000	0.000	0.000	0.000
81	A	107	ALA	0	-0.032	-0.030	18.736	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	108	MET	0	-0.010	0.003	20.762	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	109	ILE	0	0.000	0.005	22.681	0.004	0.004	0.000	0.000	0.000	0.000
84	A	110	ARG	1	0.850	0.906	18.862	0.199	0.199	0.000	0.000	0.000	0.000
85	A	111	GLN	0	0.024	0.016	19.685	0.006	0.006	0.000	0.000	0.000	0.000
86	A	112	LEU	0	0.008	0.021	23.024	0.005	0.005	0.000	0.000	0.000	0.000
87	A	113	LYS	1	0.918	0.962	26.536	0.102	0.102	0.000	0.000	0.000	0.000
88	A	114	GLU	-1	-0.859	-0.932	23.846	-0.126	-0.126	0.000	0.000	0.000	0.000
89	A	115	SER	0	-0.026	-0.015	24.858	0.003	0.003	0.000	0.000	0.000	0.000
90	A	116	LEU	0	-0.049	-0.031	26.802	0.006	0.006	0.000	0.000	0.000	0.000
91	A	117	LYS	1	0.866	0.948	28.524	0.117	0.117	0.000	0.000	0.000	0.000
92	A	118	ALA	0	-0.034	-0.012	27.229	0.003	0.003	0.000	0.000	0.000	0.000
93	A	119	ASN	0	0.028	0.015	29.254	0.004	0.004	0.000	0.000	0.000	0.000
94	A	120	ASN	0	-0.017	-0.004	26.740	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	121	TYR	0	0.085	0.015	29.136	0.000	0.000	0.000	0.000	0.000	0.000
96	A	122	ASN	0	-0.025	-0.021	29.660	0.002	0.002	0.000	0.000	0.000	0.000
97	A	123	GLU	-1	-0.799	-0.874	23.607	-0.100	-0.100	0.000	0.000	0.000	0.000
98	A	124	ALA	0	0.020	0.014	26.925	0.001	0.001	0.000	0.000	0.000	0.000
99	A	125	VAL	0	-0.010	0.002	28.695	0.002	0.002	0.000	0.000	0.000	0.000
100	A	126	TYR	0	-0.010	-0.006	25.927	0.004	0.004	0.000	0.000	0.000	0.000
101	A	127	LEU	0	0.028	0.019	22.489	0.004	0.004	0.000	0.000	0.000	0.000
102	A	128	VAL	0	0.021	0.011	26.215	0.001	0.001	0.000	0.000	0.000	0.000
103	A	129	ARG	1	0.819	0.912	28.788	0.024	0.024	0.000	0.000	0.000	0.000
104	A	130	PHE	0	0.031	0.001	20.320	0.004	0.004	0.000	0.000	0.000	0.000
105	A	131	LEU	0	-0.021	-0.018	25.602	0.003	0.003	0.000	0.000	0.000	0.000
106	A	132	SER	0	0.031	-0.017	27.399	0.003	0.003	0.000	0.000	0.000	0.000
107	A	133	ASP	-1	-0.769	-0.852	27.368	0.009	0.009	0.000	0.000	0.000	0.000
108	A	134	LEU	0	0.006	-0.002	22.764	0.005	0.005	0.000	0.000	0.000	0.000
109	A	135	VAL	0	-0.043	-0.007	26.908	0.001	0.001	0.000	0.000	0.000	0.000
110	A	136	ASN	0	-0.049	-0.049	29.967	0.000	0.000	0.000	0.000	0.000	0.000
111	A	137	CYS	0	-0.060	-0.008	25.389	0.007	0.007	0.000	0.000	0.000	0.000
112	A	138	HIS	0	0.001	-0.002	26.931	0.003	0.003	0.000	0.000	0.000	0.000
113	A	139	VAL	0	-0.011	0.008	23.175	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	140	ILE	0	-0.055	-0.033	26.031	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	141	ALA	0	0.055	0.032	28.828	0.006	0.006	0.000	0.000	0.000	0.000
116	A	142	ALA	0	0.084	0.027	32.427	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	143	PRO	0	0.010	-0.013	35.009	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	144	SER	0	0.007	0.011	32.324	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	145	MET	0	0.007	0.011	31.462	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	146	VAL	0	-0.006	0.007	34.386	0.000	0.000	0.000	0.000	0.000	0.000
121	A	147	ALA	0	0.034	0.027	36.673	0.000	0.000	0.000	0.000	0.000	0.000
122	A	148	MET	0	-0.043	-0.015	30.163	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	149	PHE	0	0.004	-0.022	34.208	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	150	GLU	-1	-0.907	-0.952	38.127	-0.032	-0.032	0.000	0.000	0.000	0.000
125	A	151	ASN	0	-0.034	-0.028	37.108	0.003	0.003	0.000	0.000	0.000	0.000
126	A	152	PHE	0	-0.051	-0.020	32.671	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	153	VAL	0	0.029	0.015	38.862	0.001	0.001	0.000	0.000	0.000	0.000
128	A	154	SER	0	-0.047	-0.008	41.577	0.001	0.001	0.000	0.000	0.000	0.000
129	A	155	VAL	0	0.046	0.026	39.220	0.001	0.001	0.000	0.000	0.000	0.000
130	A	156	THR	0	-0.128	-0.078	42.640	0.001	0.001	0.000	0.000	0.000	0.000
131	A	157	GLN	0	-0.021	-0.031	45.608	0.003	0.003	0.000	0.000	0.000	0.000
132	A	158	GLU	-1	-0.761	-0.840	41.721	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	159	GLU	-1	-0.941	-0.961	46.664	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	160	ASP	-1	-0.939	-0.968	48.212	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	161	VAL	0	-0.037	-0.003	44.059	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	162	PRO	0	-0.009	-0.015	43.296	0.002	0.002	0.000	0.000	0.000	0.000
137	A	163	GLN	0	0.047	0.011	44.565	0.000	0.000	0.000	0.000	0.000	0.000
138	A	164	VAL	0	0.011	0.004	41.521	0.000	0.000	0.000	0.000	0.000	0.000
139	A	165	ARG	1	0.727	0.836	37.987	0.050	0.050	0.000	0.000	0.000	0.000
140	A	166	ARG	1	0.819	0.908	40.348	0.031	0.031	0.000	0.000	0.000	0.000
141	A	167	ASP	-1	-0.780	-0.850	42.054	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	168	TRP	0	0.001	0.011	32.218	0.001	0.001	0.000	0.000	0.000	0.000
143	A	169	TYR	0	0.044	0.011	35.023	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	170	VAL	0	0.027	0.017	38.333	0.001	0.001	0.000	0.000	0.000	0.000
145	A	171	TYR	0	0.016	-0.002	34.915	0.003	0.003	0.000	0.000	0.000	0.000
146	A	172	ALA	0	-0.016	-0.002	33.955	0.002	0.002	0.000	0.000	0.000	0.000
147	A	173	PHE	0	0.032	0.023	35.050	0.001	0.001	0.000	0.000	0.000	0.000
148	A	174	LEU	0	0.032	0.009	37.289	0.003	0.003	0.000	0.000	0.000	0.000
149	A	175	SER	0	-0.047	-0.027	35.222	0.003	0.003	0.000	0.000	0.000	0.000
150	A	176	SER	0	-0.005	-0.023	33.330	0.002	0.002	0.000	0.000	0.000	0.000
151	A	177	LEU	0	-0.032	-0.004	34.512	0.003	0.003	0.000	0.000	0.000	0.000
152	A	178	PRO	0	-0.017	0.004	35.616	0.002	0.002	0.000	0.000	0.000	0.000
153	A	179	TRP	0	0.007	0.000	29.997	0.001	0.001	0.000	0.000	0.000	0.000
154	A	180	VAL	0	0.048	0.047	32.919	0.002	0.002	0.000	0.000	0.000	0.000
155	A	181	GLY	0	0.001	0.001	34.698	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	182	LYS	1	0.896	0.929	38.192	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	183	GLU	-1	-0.814	-0.902	34.407	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	184	LEU	0	-0.035	-0.032	35.081	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	185	TYR	0	-0.085	-0.074	38.662	0.000	0.000	0.000	0.000	0.000	0.000
160	A	186	GLU	-1	-0.946	-0.967	40.165	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	187	LYS	1	0.790	0.899	36.844	0.012	0.012	0.000	0.000	0.000	0.000
162	A	188	LYS	1	0.823	0.891	40.557	0.023	0.023	0.000	0.000	0.000	0.000
163	A	189	ASP	-1	-0.793	-0.880	42.997	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	190	ALA	0	-0.013	-0.011	45.599	0.000	0.000	0.000	0.000	0.000	0.000
165	A	191	GLU	-1	-0.820	-0.902	43.665	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	192	MET	0	0.037	0.025	40.137	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	193	ASP	-1	-0.751	-0.843	44.271	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	194	ARG	1	0.862	0.924	47.448	0.022	0.022	0.000	0.000	0.000	0.000
169	A	195	ILE	0	0.035	0.032	41.256	0.000	0.000	0.000	0.000	0.000	0.000
170	A	196	PHE	0	-0.004	0.000	42.489	0.000	0.000	0.000	0.000	0.000	0.000
171	A	197	ALA	0	0.003	0.014	46.850	0.000	0.000	0.000	0.000	0.000	0.000
172	A	198	ASN	0	-0.029	-0.024	47.306	0.000	0.000	0.000	0.000	0.000	0.000
173	A	199	THR	0	0.009	-0.013	44.405	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	200	GLU	-1	-0.826	-0.911	46.965	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	201	SER	0	-0.051	-0.025	50.026	0.000	0.000	0.000	0.000	0.000	0.000
176	A	202	TYR	0	0.005	-0.043	45.406	0.000	0.000	0.000	0.000	0.000	0.000
177	A	203	LEU	0	-0.002	-0.019	45.728	0.000	0.000	0.000	0.000	0.000	0.000
178	A	204	LYS	1	0.801	0.890	49.636	0.014	0.014	0.000	0.000	0.000	0.000
179	A	205	ARG	1	0.860	0.950	50.184	0.025	0.025	0.000	0.000	0.000	0.000
180	A	206	ARG	1	0.692	0.825	45.682	0.021	0.021	0.000	0.000	0.000	0.000
181	A	207	GLN	0	0.044	0.021	51.159	0.002	0.002	0.000	0.000	0.000	0.000
182	A	208	LYS	1	0.821	0.872	50.021	0.015	0.015	0.000	0.000	0.000	0.000
183	A	209	THR	0	0.021	0.004	52.169	0.001	0.001	0.000	0.000	0.000	0.000
184	A	210	HIS	0	0.019	-0.014	46.895	0.001	0.001	0.000	0.000	0.000	0.000
185	A	211	VAL	0	-0.022	-0.004	49.324	0.000	0.000	0.000	0.000	0.000	0.000
186	A	212	PRO	0	0.030	0.013	50.223	0.001	0.001	0.000	0.000	0.000	0.000
187	A	213	MET	0	-0.073	-0.005	48.280	0.000	0.000	0.000	0.000	0.000	0.000
188	A	214	LEU	0	-0.015	-0.028	44.502	0.000	0.000	0.000	0.000	0.000	0.000
189	A	215	GLN	0	-0.050	-0.013	46.634	0.000	0.000	0.000	0.000	0.000	0.000
190	A	216	VAL	0	0.012	0.007	45.524	0.000	0.000	0.000	0.000	0.000	0.000
191	A	217	TRP	0	-0.022	-0.011	47.954	0.001	0.001	0.000	0.000	0.000	0.000
192	A	218	THR	0	0.022	0.000	52.184	0.000	0.000	0.000	0.000	0.000	0.000
193	A	219	ALA	0	-0.025	0.002	55.019	0.000	0.000	0.000	0.000	0.000	0.000
194	A	220	ASP	-1	-0.892	-0.941	54.919	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	221	LYS	1	0.867	0.958	55.753	0.000	0.000	0.000	0.000	0.000	0.000
196	A	222	PRO	0	0.013	-0.019	53.395	0.000	0.000	0.000	0.000	0.000	0.000
197	A	223	HIS	0	-0.016	-0.044	50.319	0.000	0.000	0.000	0.000	0.000	0.000
198	A	224	PRO	0	0.078	0.053	52.064	0.000	0.000	0.000	0.000	0.000	0.000
199	A	225	GLN	0	-0.051	-0.019	47.812	0.000	0.000	0.000	0.000	0.000	0.000
200	A	226	GLU	-1	-0.769	-0.866	47.341	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	227	GLU	-1	-0.690	-0.798	46.083	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	228	TYR	0	0.005	-0.020	39.719	0.000	0.000	0.000	0.000	0.000	0.000
203	A	229	LEU	0	-0.029	-0.010	41.800	0.001	0.001	0.000	0.000	0.000	0.000
204	A	230	ASP	-1	-0.813	-0.876	44.521	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	231	CYS	0	-0.085	-0.038	44.593	0.001	0.001	0.000	0.000	0.000	0.000
206	A	232	LEU	0	0.018	0.006	39.374	0.001	0.001	0.000	0.000	0.000	0.000
207	A	233	TRP	0	-0.015	-0.008	43.268	0.000	0.000	0.000	0.000	0.000	0.000
208	A	234	ALA	0	0.021	0.010	45.757	0.001	0.001	0.000	0.000	0.000	0.000
209	A	235	GLN	0	-0.031	-0.020	41.919	0.000	0.000	0.000	0.000	0.000	0.000
210	A	236	ILE	0	-0.026	-0.013	40.036	0.001	0.001	0.000	0.000	0.000	0.000
211	A	237	GLN	0	0.008	0.008	43.960	0.002	0.002	0.000	0.000	0.000	0.000
212	A	238	LYS	1	0.839	0.929	45.074	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	239	LEU	0	-0.020	-0.001	39.826	0.001	0.001	0.000	0.000	0.000	0.000
214	A	240	LYS	1	0.858	0.931	44.319	0.011	0.011	0.000	0.000	0.000	0.000
215	A	241	LYS	1	0.944	0.976	45.999	0.000	0.000	0.000	0.000	0.000	0.000
216	A	242	ASP	-1	-0.926	-0.944	45.545	0.005	0.005	0.000	0.000	0.000	0.000
217	A	243	ARG	1	0.908	0.934	45.469	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	244	TRP	0	0.014	0.006	40.795	0.000	0.000	0.000	0.000	0.000	0.000
219	A	245	GLN	0	-0.004	0.021	40.441	0.001	0.001	0.000	0.000	0.000	0.000
220	A	246	GLU	-1	-0.756	-0.857	36.365	0.014	0.014	0.000	0.000	0.000	0.000
221	A	247	ARG	1	0.904	0.936	39.241	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	248	HIS	0	0.026	-0.005	33.318	0.003	0.003	0.000	0.000	0.000	0.000
223	A	249	ILE	0	0.038	0.026	31.128	0.004	0.004	0.000	0.000	0.000	0.000
224	A	250	LEU	0	0.007	0.017	29.276	0.001	0.001	0.000	0.000	0.000	0.000
225	A	251	ARG	1	0.780	0.872	28.887	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	252	PRO	0	0.043	0.016	24.775	0.000	0.000	0.000	0.000	0.000	0.000
227	A	253	TYR	0	0.034	-0.020	26.050	0.004	0.004	0.000	0.000	0.000	0.000
228	A	254	LEU	0	-0.030	-0.005	27.118	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	255	ALA	0	-0.036	-0.005	27.592	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	256	PHE	0	-0.061	-0.037	23.028	0.005	0.005	0.000	0.000	0.000	0.000
231	A	257	ASP	-1	-0.926	-0.958	27.653	0.016	0.016	0.000	0.000	0.000	0.000
232	A	258	SER	0	0.000	0.005	28.811	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	259	ILE	0	-0.075	-0.030	23.752	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	260	LEU	0	-0.033	-0.007	24.170	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	261	CYS	0	0.059	0.025	27.733	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	262	GLU	-1	-0.766	-0.894	29.721	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	263	ALA	0	-0.051	-0.016	30.826	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	264	LEU	0	-0.021	-0.003	25.134	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	265	GLN	0	-0.026	0.006	26.747	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	266	HIS	1	0.801	0.910	23.559	0.064	0.064	0.000	0.000	0.000	0.000
241	A	267	ASN	0	0.008	-0.005	28.330	0.008	0.008	0.000	0.000	0.000	0.000
242	A	268	LEU	0	0.001	0.000	28.220	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	269	PRO	0	-0.011	-0.005	27.743	0.003	0.003	0.000	0.000	0.000	0.000
244	A	270	PRO	0	0.024	0.008	30.963	0.002	0.002	0.000	0.000	0.000	0.000
245	A	271	PHE	0	0.005	-0.007	29.770	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	272	THR	0	0.019	0.011	33.423	0.005	0.005	0.000	0.000	0.000	0.000
247	A	273	PRO	0	0.001	0.010	34.623	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	274	PRO	0	0.001	0.001	32.515	0.001	0.001	0.000	0.000	0.000	0.000
249	A	275	PRO	0	0.054	0.020	35.567	0.003	0.003	0.000	0.000	0.000	0.000
250	A	276	HIS	0	0.067	0.055	38.149	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	277	THR	0	-0.026	-0.012	37.623	0.001	0.001	0.000	0.000	0.000	0.000
252	A	278	GLU	-1	-0.935	-0.969	40.440	-0.049	-0.049	0.000	0.000	0.000	0.000
253	A	279	ASP	-1	-0.924	-0.963	36.811	-0.062	-0.062	0.000	0.000	0.000	0.000
254	A	280	SER	0	-0.073	-0.023	36.769	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	281	VAL	0	0.001	-0.006	35.860	0.004	0.004	0.000	0.000	0.000	0.000
256	A	282	TYR	0	0.014	-0.013	36.065	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	283	PRO	0	-0.029	-0.015	35.052	0.002	0.002	0.000	0.000	0.000	0.000
258	A	284	MET	0	0.017	0.026	37.682	0.002	0.002	0.000	0.000	0.000	0.000
259	A	285	PRO	0	-0.017	0.005	40.146	0.000	0.000	0.000	0.000	0.000	0.000
260	A	286	ARG	1	0.928	0.964	37.476	0.025	0.025	0.000	0.000	0.000	0.000
261	A	287	VAL	0	0.022	0.005	42.550	0.000	0.000	0.000	0.000	0.000	0.000
262	A	288	ILE	0	-0.070	-0.039	41.452	0.000	0.000	0.000	0.000	0.000	0.000
263	A	289	PHE	0	0.015	0.010	42.439	0.001	0.001	0.000	0.000	0.000	0.000
264	A	290	ARG	1	0.733	0.827	42.087	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	291	MET	0	-0.023	-0.010	45.490	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	292	PHE	0	0.035	0.025	43.606	0.001	0.001	0.000	0.000	0.000	0.000
267	A	293	ASP	-1	-0.809	-0.867	47.600	0.006	0.006	0.000	0.000	0.000	0.000
268	A	294	TYR	0	0.013	-0.015	48.666	0.001	0.001	0.000	0.000	0.000	0.000
269	A	295	THR	0	-0.064	-0.052	49.612	0.001	0.001	0.000	0.000	0.000	0.000
270	A	296	ASP	-1	-0.818	-0.922	49.118	0.010	0.010	0.000	0.000	0.000	0.000
271	A	297	ASP	-1	-0.884	-0.952	45.783	0.022	0.022	0.000	0.000	0.000	0.000
272	A	298	PRO	0	-0.037	-0.010	49.104	0.001	0.001	0.000	0.000	0.000	0.000
273	A	299	GLU	-1	-0.959	-0.976	50.719	0.019	0.019	0.000	0.000	0.000	0.000
274	A	300	GLY	0	-0.017	0.015	46.696	0.002	0.002	0.000	0.000	0.000	0.000
275	A	301	PRO	0	-0.128	-0.062	42.566	0.000	0.000	0.000	0.000	0.000	0.000
276	A	302	VAL	0	0.042	0.001	45.554	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	303	MET	0	-0.005	0.013	43.910	0.000	0.000	0.000	0.000	0.000	0.000
278	A	304	PRO	0	-0.010	0.003	40.850	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	305	GLY	0	0.057	0.029	44.041	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	306	SER	0	0.088	0.037	44.861	0.000	0.000	0.000	0.000	0.000	0.000
281	A	307	HIS	0	-0.062	-0.042	45.136	0.000	0.000	0.000	0.000	0.000	0.000
282	A	308	SER	0	-0.059	-0.048	43.271	0.000	0.000	0.000	0.000	0.000	0.000
283	A	309	VAL	0	0.061	0.020	39.121	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	310	GLU	-1	-0.831	-0.924	38.358	0.008	0.008	0.000	0.000	0.000	0.000
285	A	311	ARG	1	0.747	0.849	38.112	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	312	PHE	0	0.018	0.021	35.653	0.000	0.000	0.000	0.000	0.000	0.000
287	A	313	VAL	0	0.004	-0.003	33.010	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	314	ILE	0	-0.027	-0.005	33.893	0.000	0.000	0.000	0.000	0.000	0.000
289	A	315	GLU	-1	-0.767	-0.855	34.285	0.003	0.003	0.000	0.000	0.000	0.000
290	A	316	GLU	-1	-0.820	-0.881	31.809	-0.019	-0.019	0.000	0.000	0.000	0.000
291	A	317	ASN	0	-0.001	0.006	30.070	0.002	0.002	0.000	0.000	0.000	0.000
292	A	318	LEU	0	0.026	0.022	29.902	0.001	0.001	0.000	0.000	0.000	0.000
293	A	319	HIS	1	0.861	0.909	31.235	0.005	0.005	0.000	0.000	0.000	0.000
294	A	320	CYS	0	-0.085	-0.043	27.245	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	321	ILE	0	0.010	0.013	26.481	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	322	ILE	0	0.006	-0.008	26.752	0.000	0.000	0.000	0.000	0.000	0.000
297	A	323	LYS	1	0.755	0.879	23.730	0.027	0.027	0.000	0.000	0.000	0.000
298	A	324	SER	0	-0.052	-0.059	22.477	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	325	HIS	0	0.015	0.009	21.396	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	326	TRP	0	-0.016	-0.005	24.949	0.005	0.005	0.000	0.000	0.000	0.000
301	A	327	LYS	1	0.898	0.954	22.273	0.045	0.045	0.000	0.000	0.000	0.000
302	A	328	GLU	-1	-0.882	-0.919	22.785	0.030	0.030	0.000	0.000	0.000	0.000
303	A	329	ARG	1	0.881	0.925	26.151	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	330	LYN	0	0.032	0.004	26.377	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	331	THR	0	0.026	0.007	22.637	0.007	0.007	0.000	0.000	0.000	0.000
306	A	332	CYS	0	-0.040	-0.010	25.989	0.000	0.000	0.000	0.000	0.000	0.000
307	A	333	ALA	0	0.034	0.007	28.012	0.000	0.000	0.000	0.000	0.000	0.000
308	A	334	ALA	0	0.003	-0.005	27.153	0.001	0.001	0.000	0.000	0.000	0.000
309	A	335	GLN	0	-0.024	-0.001	23.406	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	336	LEU	0	-0.016	0.000	27.577	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	337	VAL	0	0.006	-0.007	31.071	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	338	SER	0	-0.087	-0.055	27.872	0.003	0.003	0.000	0.000	0.000	0.000
313	A	339	TYR	0	-0.007	-0.008	29.211	0.002	0.002	0.000	0.000	0.000	0.000
314	A	340	PRO	0	-0.002	0.011	27.579	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	341	GLY	0	0.034	-0.011	30.855	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	342	LYS	1	0.757	0.894	33.389	-0.018	-0.018	0.000	0.000	0.000	0.000
317	A	343	ASN	0	-0.047	-0.036	35.042	0.002	0.002	0.000	0.000	0.000	0.000
318	A	344	LYS	1	0.965	0.984	37.693	-0.031	-0.031	0.000	0.000	0.000	0.000
319	A	345	ILE	0	0.037	0.022	35.970	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	346	PRO	0	0.043	0.039	39.878	0.003	0.003	0.000	0.000	0.000	0.000
321	A	347	LEU	0	-0.016	-0.017	33.834	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	348	ASN	0	0.015	-0.004	38.263	0.000	0.000	0.000	0.000	0.000	0.000
323	A	349	TYR	0	0.026	0.004	39.839	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	350	HIS	0	0.049	0.015	38.086	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	351	ILE	0	0.002	-0.001	34.742	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	352	VAL	0	-0.004	-0.005	37.388	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	353	GLU	-1	-0.689	-0.820	40.298	0.004	0.004	0.000	0.000	0.000	0.000
328	A	354	VAL	0	0.000	-0.008	34.839	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	355	ILE	0	-0.013	-0.010	35.303	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	356	PHE	0	-0.005	-0.006	37.951	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	357	ALA	0	-0.001	0.009	39.180	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	358	GLU	-1	-0.815	-0.880	33.577	-0.010	-0.010	0.000	0.000	0.000	0.000
333	A	359	LEU	0	-0.031	0.001	38.119	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	360	PHE	0	0.010	-0.015	40.207	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	361	GLN	0	0.005	0.006	36.735	0.000	0.000	0.000	0.000	0.000	0.000
336	A	362	LEU	0	-0.049	0.026	41.601	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	363	PRO	0	0.055	0.002	40.873	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	364	ALA	0	-0.008	-0.010	38.950	0.002	0.002	0.000	0.000	0.000	0.000
339	A	365	PRO	0	0.025	0.034	37.051	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	366	PRO	0	-0.037	-0.010	32.759	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	367	HIS	1	0.871	0.940	29.655	0.013	0.013	0.000	0.000	0.000	0.000
342	A	368	ILE	0	0.038	0.019	33.011	0.002	0.002	0.000	0.000	0.000	0.000
343	A	369	ASP	-1	-0.797	-0.918	35.277	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	370	VAL	0	-0.013	-0.017	35.799	0.002	0.002	0.000	0.000	0.000	0.000
345	A	371	MET	0	-0.032	0.004	31.403	0.004	0.004	0.000	0.000	0.000	0.000
346	A	372	TYR	0	0.052	-0.017	34.424	0.003	0.003	0.000	0.000	0.000	0.000
347	A	373	THR	0	0.023	0.016	36.728	0.002	0.002	0.000	0.000	0.000	0.000
348	A	374	THR	0	-0.061	-0.028	34.538	0.003	0.003	0.000	0.000	0.000	0.000
349	A	375	LEU	0	0.003	0.000	31.648	0.003	0.003	0.000	0.000	0.000	0.000
350	A	376	LEU	0	0.042	0.021	34.723	0.004	0.004	0.000	0.000	0.000	0.000
351	A	377	ILE	0	0.018	0.024	37.722	0.003	0.003	0.000	0.000	0.000	0.000
352	A	378	GLU	-1	-0.795	-0.871	32.270	0.038	0.038	0.000	0.000	0.000	0.000
353	A	379	LEU	0	0.008	0.004	33.749	0.004	0.004	0.000	0.000	0.000	0.000
354	A	380	CYS	0	-0.062	-0.025	36.183	0.001	0.001	0.000	0.000	0.000	0.000
355	A	381	LYS	1	0.819	0.891	35.246	-0.035	-0.035	0.000	0.000	0.000	0.000
356	A	382	LEU	0	-0.025	0.005	31.845	0.003	0.003	0.000	0.000	0.000	0.000
357	A	383	GLN	0	-0.041	-0.021	35.763	0.002	0.002	0.000	0.000	0.000	0.000
358	A	384	PRO	0	0.048	0.021	38.579	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	385	GLY	0	-0.007	-0.005	41.637	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	386	SER	0	0.000	0.007	40.705	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	387	LEU	0	0.013	0.014	38.709	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	388	PRO	0	0.033	0.009	41.944	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	389	GLN	0	0.011	-0.007	44.510	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	390	VAL	0	0.041	0.036	43.375	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	391	LEU	0	-0.011	-0.001	41.947	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	392	ALA	0	0.001	0.008	44.999	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	393	GLN	0	0.003	0.002	48.463	0.000	0.000	0.000	0.000	0.000	0.000
368	A	394	ALA	0	0.001	-0.022	45.894	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	395	THR	0	-0.053	-0.044	47.483	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	396	GLU	-1	-0.811	-0.903	49.314	0.008	0.008	0.000	0.000	0.000	0.000
371	A	397	MET	0	-0.062	-0.010	49.219	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	398	LEU	0	-0.021	-0.016	46.235	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	399	TYR	0	-0.017	-0.053	50.924	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	400	MET	0	-0.035	-0.014	53.928	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	401	ARG	1	0.844	0.940	50.811	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	402	LEU	0	-0.020	-0.012	53.021	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	403	ASP	-1	-0.921	-0.951	55.244	0.000	0.000	0.000	0.000	0.000	0.000
378	A	404	THR	0	-0.027	-0.020	56.009	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	405	MET	0	-0.039	-0.002	48.322	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	406	ASN	0	0.031	0.006	49.982	0.000	0.000	0.000	0.000	0.000	0.000
381	A	407	THR	0	0.049	-0.024	50.943	0.001	0.001	0.000	0.000	0.000	0.000
382	A	408	THR	0	-0.039	-0.006	46.124	0.000	0.000	0.000	0.000	0.000	0.000
383	A	409	CYS	0	-0.041	-0.009	45.904	0.000	0.000	0.000	0.000	0.000	0.000
384	A	410	VAL	0	0.048	0.020	47.689	0.001	0.001	0.000	0.000	0.000	0.000
385	A	411	ASP	-1	-0.742	-0.830	48.091	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	412	ARG	1	0.799	0.883	42.367	0.011	0.011	0.000	0.000	0.000	0.000
387	A	413	PHE	0	0.038	0.037	45.369	0.001	0.001	0.000	0.000	0.000	0.000
388	A	414	ILE	0	0.014	0.012	47.430	0.002	0.002	0.000	0.000	0.000	0.000
389	A	415	ASN	0	-0.067	-0.040	45.100	0.002	0.002	0.000	0.000	0.000	0.000
390	A	416	TRP	0	0.024	0.017	41.589	0.001	0.001	0.000	0.000	0.000	0.000
391	A	417	PHE	0	0.019	0.006	44.554	0.002	0.002	0.000	0.000	0.000	0.000
392	A	418	SER	0	0.010	-0.018	47.358	0.001	0.001	0.000	0.000	0.000	0.000
393	A	419	HIS	0	-0.012	-0.001	39.878	0.002	0.002	0.000	0.000	0.000	0.000
394	A	420	HIS	0	0.051	0.032	43.181	0.002	0.002	0.000	0.000	0.000	0.000
395	A	421	LEU	0	0.046	0.024	44.686	0.002	0.002	0.000	0.000	0.000	0.000
396	A	422	SER	0	-0.103	-0.052	45.501	0.001	0.001	0.000	0.000	0.000	0.000
397	A	423	ASN	0	-0.098	-0.057	41.674	0.003	0.003	0.000	0.000	0.000	0.000
398	A	424	PHE	0	-0.010	-0.005	41.988	0.003	0.003	0.000	0.000	0.000	0.000
399	A	425	GLN	0	-0.064	-0.040	47.133	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	426	PHE	0	0.003	-0.010	49.676	0.000	0.000	0.000	0.000	0.000	0.000
401	A	427	ARG	1	0.914	0.969	50.972	-0.020	-0.020	0.000	0.000	0.000	0.000
402	A	428	TRP	0	0.040	0.005	50.061	0.001	0.001	0.000	0.000	0.000	0.000
403	A	429	SER	0	0.018	0.004	54.032	0.000	0.000	0.000	0.000	0.000	0.000
404	A	430	TRP	0	0.014	-0.008	54.247	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	431	GLU	-1	-0.869	-0.933	58.651	0.011	0.011	0.000	0.000	0.000	0.000
406	A	432	ASP	-1	-0.839	-0.885	56.979	0.011	0.011	0.000	0.000	0.000	0.000
407	A	433	TRP	0	-0.076	-0.050	52.341	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	434	SER	0	-0.024	-0.040	59.960	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	435	ASP	-1	-0.802	-0.860	61.447	0.005	0.005	0.000	0.000	0.000	0.000
410	A	436	CYS	0	-0.076	-0.040	61.127	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	437	LEU	0	-0.011	-0.012	63.281	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	438	SER	0	-0.028	-0.005	66.188	0.000	0.000	0.000	0.000	0.000	0.000
413	A	439	GLN	0	-0.035	-0.016	63.037	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	440	ASP	-1	-0.814	-0.895	66.972	0.000	0.000	0.000	0.000	0.000	0.000
415	A	441	PRO	0	0.044	0.015	65.048	0.000	0.000	0.000	0.000	0.000	0.000
416	A	442	GLU	-1	-0.946	-0.974	63.285	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	443	SER	0	-0.047	-0.028	62.191	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	444	PRO	0	0.006	-0.011	57.226	0.000	0.000	0.000	0.000	0.000	0.000
419	A	445	LYS	1	0.886	0.956	57.867	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	446	PRO	0	0.020	0.029	58.677	0.000	0.000	0.000	0.000	0.000	0.000
421	A	447	LYS	1	0.832	0.900	56.816	0.002	0.002	0.000	0.000	0.000	0.000
422	A	448	PHE	0	0.012	0.007	50.847	0.000	0.000	0.000	0.000	0.000	0.000
423	A	449	VAL	0	0.036	0.010	55.255	0.000	0.000	0.000	0.000	0.000	0.000
424	A	450	ARG	1	0.866	0.931	56.944	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	451	GLU	-1	-0.813	-0.905	54.079	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	452	VAL	0	-0.012	-0.005	51.417	0.000	0.000	0.000	0.000	0.000	0.000
427	A	453	LEU	0	0.031	0.016	53.075	0.001	0.001	0.000	0.000	0.000	0.000
428	A	454	GLU	-1	-0.816	-0.891	55.166	0.001	0.001	0.000	0.000	0.000	0.000
429	A	455	LYS	1	0.760	0.854	48.233	0.000	0.000	0.000	0.000	0.000	0.000
430	A	456	CYS	0	-0.043	-0.029	50.869	0.001	0.001	0.000	0.000	0.000	0.000
431	A	457	MET	0	-0.022	0.009	52.070	0.001	0.001	0.000	0.000	0.000	0.000
432	A	458	ARG	1	0.771	0.879	50.506	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	459	LEU	0	-0.069	-0.016	46.161	0.000	0.000	0.000	0.000	0.000	0.000
434	A	460	SER	0	-0.053	-0.032	49.598	0.002	0.002	0.000	0.000	0.000	0.000
435	A	461	TYR	0	0.008	0.004	52.542	0.000	0.000	0.000	0.000	0.000	0.000
436	A	462	HIS	0	0.035	-0.001	56.228	0.000	0.000	0.000	0.000	0.000	0.000
437	A	463	GLN	0	-0.014	-0.014	59.333	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	464	ARG	1	0.904	0.965	52.640	-0.015	-0.015	0.000	0.000	0.000	0.000
439	A	465	ILE	0	-0.036	-0.023	53.727	0.000	0.000	0.000	0.000	0.000	0.000
440	A	466	LEU	0	0.012	0.005	57.767	0.000	0.000	0.000	0.000	0.000	0.000
441	A	467	ASP	-1	-0.854	-0.925	60.412	0.011	0.011	0.000	0.000	0.000	0.000
442	A	468	ILE	0	-0.112	-0.047	54.835	0.001	0.001	0.000	0.000	0.000	0.000
443	A	469	VAL	0	-0.042	-0.002	58.491	0.000	0.000	0.000	0.000	0.000	0.000
444	A	470	PRO	0	0.052	0.031	60.553	0.000	0.000	0.000	0.000	0.000	0.000
445	A	471	PRO	0	0.050	0.017	63.690	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	472	THR	0	-0.019	-0.006	65.903	0.000	0.000	0.000	0.000	0.000	0.000
447	A	473	PHE	0	0.072	0.012	60.797	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	474	SER	0	-0.011	-0.003	63.555	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	475	ALA	0	-0.011	-0.006	64.940	0.000	0.000	0.000	0.000	0.000	0.000
450	A	476	LEU	0	-0.058	-0.026	61.297	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	477	CYS	0	-0.032	0.007	60.411	0.000	0.000	0.000	0.000	0.000	0.000
452	A	478	PRO	0	-0.004	0.000	57.673	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	479	SER	0	0.047	0.020	60.752	0.000	0.000	0.000	0.000	0.000	0.000
454	A	480	ASN	0	0.008	-0.011	61.621	0.000	0.000	0.000	0.000	0.000	0.000
455	A	481	PRO	0	0.011	0.015	58.429	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	482	THR	0	-0.025	-0.027	61.282	0.000	0.000	0.000	0.000	0.000	0.000
457	A	483	CYS	0	-0.040	-0.009	63.974	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	484	ILE	0	-0.015	0.003	65.058	0.000	0.000	0.000	0.000	0.000	0.000
459	A	485	TYR	0	0.002	-0.012	68.217	0.000	0.000	0.000	0.000	0.000	0.000
460	A	486	LYS	1	0.803	0.870	70.219	0.002	0.002	0.000	0.000	0.000	0.000
461	A	487	TYR	0	-0.024	-0.022	72.652	0.000	0.000	0.000	0.000	0.000	0.000
462	A	488	GLY	0	0.042	0.021	74.013	0.000	0.000	0.000	0.000	0.000	0.000
463	A	489	ASP	-1	-0.936	-0.951	74.709	0.002	0.002	0.000	0.000	0.000	0.000
464	A	490	GLU	-1	-0.955	-0.983	75.812	0.002	0.002	0.000	0.000	0.000	0.000
465	A	491	SER	0	-0.086	-0.027	76.888	0.000	0.000	0.000	0.000	0.000	0.000
466	A	492	SER	0	0.041	0.014	78.926	0.000	0.000	0.000	0.000	0.000	0.000
467	A	493	ASN	0	-0.006	-0.016	81.410	0.000	0.000	0.000	0.000	0.000	0.000
468	A	494	SER	0	-0.008	-0.007	82.962	0.000	0.000	0.000	0.000	0.000	0.000
469	A	495	LEU	0	-0.034	-0.004	77.391	0.000	0.000	0.000	0.000	0.000	0.000
470	A	496	PRO	0	0.066	0.013	78.714	0.000	0.000	0.000	0.000	0.000	0.000
471	A	497	GLY	0	0.032	0.012	77.680	0.000	0.000	0.000	0.000	0.000	0.000
472	A	498	HIS	0	0.001	0.013	77.532	0.000	0.000	0.000	0.000	0.000	0.000
473	A	499	SER	0	0.038	0.013	78.447	0.000	0.000	0.000	0.000	0.000	0.000
474	A	500	VAL	0	0.058	0.027	75.269	0.000	0.000	0.000	0.000	0.000	0.000
475	A	501	ALA	0	0.032	0.023	73.956	0.000	0.000	0.000	0.000	0.000	0.000
476	A	502	LEU	0	0.019	0.016	73.972	0.000	0.000	0.000	0.000	0.000	0.000
477	A	503	CYS	0	-0.041	-0.027	75.438	0.000	0.000	0.000	0.000	0.000	0.000
478	A	504	LEU	0	0.016	0.002	70.802	0.000	0.000	0.000	0.000	0.000	0.000
479	A	505	ALA	0	0.020	0.012	70.944	0.000	0.000	0.000	0.000	0.000	0.000
480	A	506	VAL	0	-0.028	-0.026	71.198	0.000	0.000	0.000	0.000	0.000	0.000
481	A	507	ALA	0	0.029	0.015	72.151	0.000	0.000	0.000	0.000	0.000	0.000
482	A	508	PHE	0	0.003	-0.017	66.201	0.000	0.000	0.000	0.000	0.000	0.000
483	A	509	LYS	1	0.902	0.962	67.473	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	510	SER	0	-0.072	-0.027	68.718	0.000	0.000	0.000	0.000	0.000	0.000
485	A	511	LYS	1	0.852	0.922	62.623	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	512	ALA	0	0.072	0.064	67.223	0.000	0.000	0.000	0.000	0.000	0.000
487	A	513	THR	0	-0.052	-0.064	66.169	0.000	0.000	0.000	0.000	0.000	0.000
488	A	514	ASN	0	0.037	-0.014	62.423	0.000	0.000	0.000	0.000	0.000	0.000
489	A	515	ASP	-1	-0.884	-0.929	66.755	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	516	GLU	-1	-0.833	-0.894	69.968	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	517	ILE	0	-0.016	-0.005	67.981	0.000	0.000	0.000	0.000	0.000	0.000
492	A	518	PHE	0	-0.001	-0.011	66.229	0.000	0.000	0.000	0.000	0.000	0.000
493	A	519	SER	0	-0.078	-0.055	71.467	0.000	0.000	0.000	0.000	0.000	0.000
494	A	520	ILE	0	0.014	0.018	73.267	0.000	0.000	0.000	0.000	0.000	0.000
495	A	521	LEU	0	0.018	0.008	69.780	0.000	0.000	0.000	0.000	0.000	0.000
496	A	522	LYS	1	0.890	0.936	74.074	0.004	0.004	0.000	0.000	0.000	0.000
497	A	523	ASP	-1	-0.919	-0.926	76.788	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	524	VAL	0	-0.062	-0.036	75.686	0.000	0.000	0.000	0.000	0.000	0.000
499	A	525	PRO	0	0.016	0.009	78.456	0.000	0.000	0.000	0.000	0.000	0.000
500	A	526	ASN	0	0.035	0.020	75.706	0.000	0.000	0.000	0.000	0.000	0.000
501	A	539	PHE	0	0.023	0.009	69.274	0.000	0.000	0.000	0.000	0.000	0.000
502	A	540	ASN	0	-0.020	-0.022	71.486	0.000	0.000	0.000	0.000	0.000	0.000
503	A	541	PRO	0	0.083	0.035	71.260	0.000	0.000	0.000	0.000	0.000	0.000
504	A	542	LEU	0	0.036	0.026	71.914	0.000	0.000	0.000	0.000	0.000	0.000
505	A	543	LYS	1	0.888	0.952	71.872	0.005	0.005	0.000	0.000	0.000	0.000
506	A	544	ILE	0	-0.005	0.002	66.730	0.000	0.000	0.000	0.000	0.000	0.000
507	A	545	GLU	-1	-0.875	-0.921	68.590	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	546	VAL	0	0.012	0.003	70.093	0.000	0.000	0.000	0.000	0.000	0.000
509	A	547	PHE	0	0.040	0.023	64.056	0.001	0.001	0.000	0.000	0.000	0.000
510	A	548	VAL	0	-0.015	-0.013	63.864	0.000	0.000	0.000	0.000	0.000	0.000
511	A	549	GLN	0	0.069	0.040	65.741	0.001	0.001	0.000	0.000	0.000	0.000
512	A	550	THR	0	-0.040	-0.028	67.612	0.001	0.001	0.000	0.000	0.000	0.000
513	A	551	LEU	0	-0.033	-0.005	62.258	0.001	0.001	0.000	0.000	0.000	0.000
514	A	552	LEU	0	-0.050	-0.033	60.716	0.000	0.000	0.000	0.000	0.000	0.000
515	A	553	HIS	0	0.058	0.022	63.263	0.001	0.001	0.000	0.000	0.000	0.000
516	A	554	LEU	0	-0.069	-0.021	65.494	0.001	0.001	0.000	0.000	0.000	0.000
517	A	555	ALA	0	-0.073	-0.021	60.009	0.001	0.001	0.000	0.000	0.000	0.000
518	A	556	ALA	0	0.034	0.012	59.982	0.000	0.000	0.000	0.000	0.000	0.000
519	A	557	LYS	1	0.868	0.944	58.676	-0.006	-0.006	0.000	0.000	0.000	0.000
520	A	558	SER	0	0.023	-0.008	54.947	0.000	0.000	0.000	0.000	0.000	0.000
521	A	559	PHE	0	0.104	0.043	50.771	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	560	SER	0	0.022	0.012	51.447	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	561	HIS	0	0.020	0.029	53.546	0.000	0.000	0.000	0.000	0.000	0.000
524	A	562	SER	0	0.065	0.032	56.581	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	563	PHE	0	-0.008	-0.022	49.738	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	564	SER	0	-0.032	-0.030	54.700	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	565	ALA	0	0.011	0.014	56.012	0.000	0.000	0.000	0.000	0.000	0.000
528	A	566	LEU	0	-0.004	-0.005	55.631	0.000	0.000	0.000	0.000	0.000	0.000
529	A	567	ALA	0	-0.043	-0.023	54.520	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	568	LYS	1	0.863	0.939	56.466	0.000	0.000	0.000	0.000	0.000	0.000
531	A	569	PHE	0	0.025	0.005	59.521	0.000	0.000	0.000	0.000	0.000	0.000
532	A	570	HIS	0	-0.026	-0.016	55.939	0.000	0.000	0.000	0.000	0.000	0.000
533	A	571	GLU	-1	-0.822	-0.908	59.762	-0.006	-0.006	0.000	0.000	0.000	0.000
534	A	572	VAL	0	0.004	0.013	62.410	0.000	0.000	0.000	0.000	0.000	0.000
535	A	573	PHE	0	-0.002	-0.002	60.851	0.000	0.000	0.000	0.000	0.000	0.000
536	A	574	LYS	1	0.874	0.939	56.968	0.011	0.011	0.000	0.000	0.000	0.000
537	A	575	THR	0	0.016	0.007	62.013	0.000	0.000	0.000	0.000	0.000	0.000
538	A	576	LEU	0	-0.069	-0.045	65.695	0.000	0.000	0.000	0.000	0.000	0.000
539	A	577	ALA	0	-0.077	-0.046	62.699	0.000	0.000	0.000	0.000	0.000	0.000
540	A	578	GLU	-1	-0.921	-0.939	62.766	-0.011	-0.011	0.000	0.000	0.000	0.000
541	A	579	SER	0	-0.005	-0.005	63.717	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	580	ASP	-1	-0.802	-0.909	62.464	-0.012	-0.012	0.000	0.000	0.000	0.000
543	A	581	GLU	-1	-0.952	-0.978	64.343	-0.008	-0.008	0.000	0.000	0.000	0.000
544	A	582	GLY	0	0.026	0.001	66.338	0.001	0.001	0.000	0.000	0.000	0.000
545	A	583	LYS	1	0.823	0.903	59.729	0.012	0.012	0.000	0.000	0.000	0.000
546	A	584	LEU	0	-0.017	-0.012	62.343	0.000	0.000	0.000	0.000	0.000	0.000
547	A	585	HIS	0	0.068	0.035	63.967	0.000	0.000	0.000	0.000	0.000	0.000
548	A	586	VAL	0	0.009	0.013	61.627	0.001	0.001	0.000	0.000	0.000	0.000
549	A	587	LEU	0	-0.039	-0.009	58.080	0.001	0.001	0.000	0.000	0.000	0.000
550	A	588	ARG	1	0.861	0.910	62.041	0.006	0.006	0.000	0.000	0.000	0.000
551	A	589	VAL	0	0.008	0.006	65.293	0.001	0.001	0.000	0.000	0.000	0.000
552	A	590	MET	0	-0.030	-0.013	58.743	0.001	0.001	0.000	0.000	0.000	0.000
553	A	591	PHE	0	-0.025	-0.022	61.289	0.001	0.001	0.000	0.000	0.000	0.000
554	A	592	GLU	-1	-0.906	-0.947	63.322	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	593	VAL	0	-0.042	0.001	64.069	0.001	0.001	0.000	0.000	0.000	0.000
556	A	594	TRP	0	0.003	-0.022	60.386	0.001	0.001	0.000	0.000	0.000	0.000
557	A	595	ARG	1	0.970	1.011	61.201	0.002	0.002	0.000	0.000	0.000	0.000
558	A	596	ASN	0	-0.038	-0.014	62.214	0.000	0.000	0.000	0.000	0.000	0.000
559	A	597	HIS	0	-0.021	-0.017	55.365	0.000	0.000	0.000	0.000	0.000	0.000
560	A	598	PRO	0	0.064	0.031	55.860	0.000	0.000	0.000	0.000	0.000	0.000
561	A	599	GLN	0	0.000	-0.003	49.773	0.000	0.000	0.000	0.000	0.000	0.000
562	A	600	MET	0	-0.010	0.002	53.363	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	601	ILE	0	0.044	0.022	55.555	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	602	ALA	0	0.003	0.003	51.404	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	603	VAL	0	-0.051	-0.029	49.689	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	604	LEU	0	0.008	0.004	51.901	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	605	VAL	0	0.060	0.032	53.468	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	606	ASP	-1	-0.801	-0.859	47.835	-0.010	-0.010	0.000	0.000	0.000	0.000
569	A	607	LYS	1	0.927	0.967	48.377	0.004	0.004	0.000	0.000	0.000	0.000
570	A	608	MET	0	0.018	0.012	51.953	0.000	0.000	0.000	0.000	0.000	0.000
571	A	609	ILE	0	0.017	0.027	50.263	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	610	ARG	1	0.773	0.851	43.692	0.010	0.010	0.000	0.000	0.000	0.000
573	A	611	THR	0	-0.071	-0.035	50.053	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	612	GLN	0	0.023	0.010	51.465	0.001	0.001	0.000	0.000	0.000	0.000
575	A	613	ILE	0	-0.017	0.016	54.780	0.000	0.000	0.000	0.000	0.000	0.000
576	A	614	VAL	0	-0.001	-0.002	56.029	0.000	0.000	0.000	0.000	0.000	0.000
577	A	615	ASP	-1	-0.775	-0.879	54.766	-0.013	-0.013	0.000	0.000	0.000	0.000
578	A	616	CYS	0	-0.057	-0.054	52.013	0.001	0.001	0.000	0.000	0.000	0.000
579	A	617	ALA	0	0.075	0.040	54.130	0.000	0.000	0.000	0.000	0.000	0.000
580	A	618	ALA	0	0.016	0.018	57.173	0.001	0.001	0.000	0.000	0.000	0.000
581	A	619	VAL	0	-0.012	-0.010	54.447	0.001	0.001	0.000	0.000	0.000	0.000
582	A	620	ALA	0	0.016	0.009	55.590	0.001	0.001	0.000	0.000	0.000	0.000
583	A	621	ASN	0	-0.026	-0.036	57.216	0.001	0.001	0.000	0.000	0.000	0.000
584	A	622	TRP	0	0.011	0.005	56.854	0.000	0.000	0.000	0.000	0.000	0.000
585	A	623	ILE	0	-0.038	0.000	55.865	0.001	0.001	0.000	0.000	0.000	0.000
586	A	624	PHE	0	-0.015	-0.014	57.074	0.001	0.001	0.000	0.000	0.000	0.000
587	A	625	SER	0	-0.024	-0.013	61.907	0.000	0.000	0.000	0.000	0.000	0.000
588	A	626	SER	0	0.008	-0.014	64.868	0.000	0.000	0.000	0.000	0.000	0.000
589	A	627	GLU	-1	-0.816	-0.897	66.174	-0.005	-0.005	0.000	0.000	0.000	0.000
590	A	628	LEU	0	0.009	-0.002	60.043	0.001	0.001	0.000	0.000	0.000	0.000
591	A	629	SER	0	0.004	0.004	63.413	0.000	0.000	0.000	0.000	0.000	0.000
592	A	630	ARG	1	0.921	0.957	65.076	0.002	0.002	0.000	0.000	0.000	0.000
593	A	631	ASP	-1	-0.843	-0.922	61.181	-0.001	-0.001	0.000	0.000	0.000	0.000
594	A	632	PHE	0	0.012	0.023	59.890	0.000	0.000	0.000	0.000	0.000	0.000
595	A	633	THR	0	0.029	0.014	58.954	0.000	0.000	0.000	0.000	0.000	0.000
596	A	634	ARG	1	0.810	0.894	57.705	0.001	0.001	0.000	0.000	0.000	0.000
597	A	635	LEU	0	0.021	0.007	50.798	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	636	PHE	0	-0.011	-0.010	53.026	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	637	VAL	0	0.022	0.032	53.762	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	638	TRP	0	0.055	0.003	52.083	-0.002	-0.002	0.000	0.000	0.000	0.000
601	A	639	GLU	-1	-0.821	-0.885	48.914	-0.003	-0.003	0.000	0.000	0.000	0.000
602	A	640	ILE	0	-0.024	-0.009	49.448	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	641	LEU	0	0.032	0.034	51.191	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	642	HIS	0	0.076	0.025	46.954	-0.002	-0.002	0.000	0.000	0.000	0.000
605	A	643	SER	0	-0.063	-0.029	46.369	-0.002	-0.002	0.000	0.000	0.000	0.000
606	A	644	THR	0	-0.040	-0.034	47.169	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	645	ILE	0	0.034	0.028	46.534	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	646	ARG	1	0.917	0.961	41.879	0.011	0.011	0.000	0.000	0.000	0.000
609	A	647	LYS	1	0.764	0.886	43.649	0.010	0.010	0.000	0.000	0.000	0.000
610	A	648	MET	0	0.016	0.040	45.264	-0.001	-0.001	0.000	0.000	0.000	0.000
611	A	649	ASN	0	0.074	0.030	42.696	-0.002	-0.002	0.000	0.000	0.000	0.000
612	A	650	LYS	1	0.930	0.954	38.107	0.021	0.021	0.000	0.000	0.000	0.000
613	A	651	HIS	0	-0.016	0.010	41.439	-0.002	-0.002	0.000	0.000	0.000	0.000
614	A	652	VAL	0	0.026	0.014	43.129	-0.001	-0.001	0.000	0.000	0.000	0.000
615	A	653	LEU	0	0.003	0.001	37.650	-0.002	-0.002	0.000	0.000	0.000	0.000
616	A	654	LYS	1	0.880	0.949	39.116	0.022	0.022	0.000	0.000	0.000	0.000
617	A	655	ILE	0	-0.014	-0.016	40.085	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	656	GLN	0	0.015	-0.004	40.099	-0.002	-0.002	0.000	0.000	0.000	0.000
619	A	657	LYS	1	0.878	0.934	32.765	0.047	0.047	0.000	0.000	0.000	0.000
620	A	658	GLU	-1	-0.881	-0.943	37.603	-0.031	-0.031	0.000	0.000	0.000	0.000
621	A	659	LEU	0	-0.015	-0.008	39.606	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	660	GLU	-1	-0.928	-0.965	34.310	-0.064	-0.064	0.000	0.000	0.000	0.000
623	A	661	GLU	-1	-0.839	-0.914	34.287	-0.050	-0.050	0.000	0.000	0.000	0.000
624	A	662	ALA	0	-0.076	-0.039	36.433	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	663	LYS	1	0.925	0.968	37.238	0.061	0.061	0.000	0.000	0.000	0.000
626	A	664	GLU	-1	-0.955	-0.962	31.724	-0.079	-0.079	0.000	0.000	0.000	0.000
627	A	665	LYS	1	0.871	0.942	35.810	0.043	0.043	0.000	0.000	0.000	0.000
628	A	690	GLU	-1	-0.919	-0.963	48.865	-0.027	-0.027	0.000	0.000	0.000	0.000
629	A	691	GLN	0	-0.021	-0.024	44.777	0.001	0.001	0.000	0.000	0.000	0.000
630	A	692	ILE	0	0.028	0.003	41.391	0.001	0.001	0.000	0.000	0.000	0.000
631	A	693	GLU	-1	-0.888	-0.943	44.646	-0.033	-0.033	0.000	0.000	0.000	0.000
632	A	694	ARG	1	0.872	0.912	47.865	0.026	0.026	0.000	0.000	0.000	0.000
633	A	695	LEU	0	-0.071	-0.039	43.008	0.001	0.001	0.000	0.000	0.000	0.000
634	A	696	GLN	0	0.004	-0.006	45.113	0.000	0.000	0.000	0.000	0.000	0.000
635	A	697	GLU	-1	-0.744	-0.852	47.096	-0.025	-0.025	0.000	0.000	0.000	0.000
636	A	698	LYS	1	0.854	0.933	45.197	0.028	0.028	0.000	0.000	0.000	0.000
637	A	699	VAL	0	-0.005	0.010	43.775	0.001	0.001	0.000	0.000	0.000	0.000
638	A	700	GLU	-1	-0.869	-0.921	46.944	-0.029	-0.029	0.000	0.000	0.000	0.000
639	A	701	SER	0	-0.066	-0.012	49.727	0.002	0.002	0.000	0.000	0.000	0.000
640	A	702	ALA	0	0.018	0.007	47.210	0.001	0.001	0.000	0.000	0.000	0.000
641	A	703	GLN	0	0.024	0.000	45.495	0.000	0.000	0.000	0.000	0.000	0.000
642	A	704	SER	0	-0.021	-0.015	48.583	0.001	0.001	0.000	0.000	0.000	0.000
643	A	705	GLU	-1	-0.883	-0.936	51.266	-0.017	-0.017	0.000	0.000	0.000	0.000
644	A	706	GLN	0	0.002	-0.032	44.397	0.000	0.000	0.000	0.000	0.000	0.000
645	A	707	LYS	1	0.904	0.953	50.045	0.027	0.027	0.000	0.000	0.000	0.000
646	A	708	ASN	0	0.019	-0.014	51.656	0.001	0.001	0.000	0.000	0.000	0.000
647	A	709	LEU	0	-0.011	0.006	50.238	0.001	0.001	0.000	0.000	0.000	0.000
648	A	710	PHE	0	-0.012	-0.018	47.157	0.001	0.001	0.000	0.000	0.000	0.000
649	A	711	LEU	0	0.009	0.010	53.048	0.001	0.001	0.000	0.000	0.000	0.000
650	A	712	VAL	0	-0.005	0.005	56.309	0.001	0.001	0.000	0.000	0.000	0.000
651	A	713	ILE	0	-0.013	-0.007	52.780	0.001	0.001	0.000	0.000	0.000	0.000
652	A	714	PHE	0	0.023	-0.006	51.288	0.001	0.001	0.000	0.000	0.000	0.000
653	A	715	GLN	0	0.040	0.031	57.144	0.001	0.001	0.000	0.000	0.000	0.000
654	A	716	ARG	1	0.888	0.935	59.834	0.011	0.011	0.000	0.000	0.000	0.000
655	A	717	PHE	0	0.010	0.001	54.917	0.001	0.001	0.000	0.000	0.000	0.000
656	A	718	ILE	0	0.040	0.025	59.434	0.001	0.001	0.000	0.000	0.000	0.000
657	A	719	MET	0	-0.021	0.017	62.183	0.000	0.000	0.000	0.000	0.000	0.000
658	A	720	ILE	0	-0.004	-0.013	61.305	0.001	0.001	0.000	0.000	0.000	0.000
659	A	721	LEU	0	-0.001	-0.002	59.665	0.001	0.001	0.000	0.000	0.000	0.000
660	A	722	THR	0	-0.012	-0.016	64.333	0.000	0.000	0.000	0.000	0.000	0.000
661	A	723	GLU	-1	-0.870	-0.909	67.042	-0.006	-0.006	0.000	0.000	0.000	0.000
662	A	724	HIS	0	-0.062	-0.031	66.366	0.001	0.001	0.000	0.000	0.000	0.000
663	A	725	LEU	0	-0.026	-0.030	64.309	0.000	0.000	0.000	0.000	0.000	0.000
664	A	726	VAL	0	0.000	-0.004	68.756	0.000	0.000	0.000	0.000	0.000	0.000
665	A	727	ARG	1	0.864	0.924	69.997	0.006	0.006	0.000	0.000	0.000	0.000
666	A	728	CYS	0	-0.071	-0.028	70.253	0.000	0.000	0.000	0.000	0.000	0.000
667	A	729	GLU	-1	-0.944	-0.969	72.731	-0.007	-0.007	0.000	0.000	0.000	0.000
668	A	730	THR	0	-0.037	-0.014	74.494	0.000	0.000	0.000	0.000	0.000	0.000
669	A	731	ASP	-1	-0.944	-0.975	76.227	-0.005	-0.005	0.000	0.000	0.000	0.000
670	A	732	GLY	0	-0.035	-0.005	76.320	0.000	0.000	0.000	0.000	0.000	0.000
671	A	733	THR	0	-0.079	-0.032	72.478	0.001	0.001	0.000	0.000	0.000	0.000
672	A	734	SER	0	-0.023	-0.022	69.035	-0.001	-0.001	0.000	0.000	0.000	0.000
673	A	735	VAL	0	0.052	0.019	65.508	0.000	0.000	0.000	0.000	0.000	0.000
674	A	736	LEU	0	-0.030	-0.018	62.796	0.000	0.000	0.000	0.000	0.000	0.000
675	A	737	THR	0	0.055	0.039	65.519	0.000	0.000	0.000	0.000	0.000	0.000
676	A	738	PRO	0	0.072	0.025	62.540	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	739	TRP	0	0.044	0.020	61.731	-0.001	-0.001	0.000	0.000	0.000	0.000
678	A	740	TYR	0	0.022	0.007	61.094	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	741	LYS	1	0.821	0.892	55.374	0.004	0.004	0.000	0.000	0.000	0.000
680	A	742	ASN	0	0.025	0.007	57.133	0.000	0.000	0.000	0.000	0.000	0.000
681	A	743	CYS	0	-0.042	-0.004	57.019	-0.001	-0.001	0.000	0.000	0.000	0.000
682	A	744	ILE	0	0.051	0.024	57.504	-0.001	-0.001	0.000	0.000	0.000	0.000
683	A	745	GLU	-1	-0.764	-0.846	53.633	-0.007	-0.007	0.000	0.000	0.000	0.000
684	A	746	ARG	1	0.748	0.848	51.173	0.006	0.006	0.000	0.000	0.000	0.000
685	A	747	LEU	0	-0.019	0.004	53.076	-0.001	-0.001	0.000	0.000	0.000	0.000
686	A	748	GLN	0	0.032	0.010	49.863	0.000	0.000	0.000	0.000	0.000	0.000
687	A	749	GLN	0	-0.004	0.001	48.121	-0.001	-0.001	0.000	0.000	0.000	0.000
688	A	750	ILE	0	-0.075	-0.029	48.137	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	751	PHE	0	0.043	0.010	48.088	-0.001	-0.001	0.000	0.000	0.000	0.000
690	A	752	LEU	0	0.004	0.003	45.418	-0.002	-0.002	0.000	0.000	0.000	0.000
691	A	753	GLN	0	-0.044	-0.022	43.533	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	754	HIS	0	-0.048	-0.040	42.995	-0.003	-0.003	0.000	0.000	0.000	0.000
693	A	755	HIS	0	0.015	0.013	40.019	-0.003	-0.003	0.000	0.000	0.000	0.000
694	A	756	GLN	0	0.049	0.018	38.569	0.000	0.000	0.000	0.000	0.000	0.000
695	A	757	ILE	0	-0.045	-0.025	41.769	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	758	ILE	0	0.010	0.013	44.087	0.000	0.000	0.000	0.000	0.000	0.000
697	A	759	GLN	0	0.035	0.012	42.100	0.002	0.002	0.000	0.000	0.000	0.000
698	A	760	GLN	0	-0.004	0.013	44.929	0.000	0.000	0.000	0.000	0.000	0.000
699	A	761	TYR	0	-0.050	-0.042	46.929	0.001	0.001	0.000	0.000	0.000	0.000
700	A	762	MET	0	0.001	0.022	48.758	0.002	0.002	0.000	0.000	0.000	0.000
701	A	763	VAL	0	0.103	0.060	51.366	0.001	0.001	0.000	0.000	0.000	0.000
702	A	764	THR	0	0.005	0.007	53.708	0.001	0.001	0.000	0.000	0.000	0.000
703	A	765	LEU	0	0.004	0.000	51.849	0.001	0.001	0.000	0.000	0.000	0.000
704	A	766	GLU	-1	-0.898	-0.938	55.381	-0.022	-0.022	0.000	0.000	0.000	0.000
705	A	767	ASN	0	-0.081	-0.052	57.109	0.001	0.001	0.000	0.000	0.000	0.000
706	A	768	LEU	0	-0.054	-0.029	58.746	0.001	0.001	0.000	0.000	0.000	0.000
707	A	769	LEU	0	-0.059	-0.030	57.516	0.001	0.001	0.000	0.000	0.000	0.000
708	A	770	PHE	0	-0.023	-0.022	55.832	0.001	0.001	0.000	0.000	0.000	0.000
709	A	771	THR	0	0.050	0.029	59.226	0.000	0.000	0.000	0.000	0.000	0.000
710	A	772	ALA	0	0.007	-0.019	61.976	0.000	0.000	0.000	0.000	0.000	0.000
711	A	773	GLU	-1	-0.905	-0.946	63.627	-0.013	-0.013	0.000	0.000	0.000	0.000
712	A	774	LEU	0	-0.102	-0.028	60.680	0.001	0.001	0.000	0.000	0.000	0.000
713	A	775	ASP	-1	-0.715	-0.844	64.519	-0.010	-0.010	0.000	0.000	0.000	0.000
714	A	776	PRO	0	0.049	0.008	62.819	0.000	0.000	0.000	0.000	0.000	0.000
715	A	777	HIS	1	0.799	0.877	61.327	0.009	0.009	0.000	0.000	0.000	0.000
716	A	778	ILE	0	0.007	0.001	59.666	0.000	0.000	0.000	0.000	0.000	0.000
717	A	779	LEU	0	-0.010	0.010	58.439	-0.001	-0.001	0.000	0.000	0.000	0.000
718	A	780	ALA	0	0.034	0.019	57.477	-0.001	-0.001	0.000	0.000	0.000	0.000
719	A	781	VAL	0	-0.002	0.010	53.406	-0.001	-0.001	0.000	0.000	0.000	0.000
720	A	782	PHE	0	-0.005	0.004	53.098	-0.001	-0.001	0.000	0.000	0.000	0.000
721	A	783	GLN	0	0.014	-0.006	52.852	-0.001	-0.001	0.000	0.000	0.000	0.000
722	A	784	GLN	0	-0.023	-0.022	51.446	-0.001	-0.001	0.000	0.000	0.000	0.000
723	A	785	PHE	0	0.000	-0.019	46.097	-0.001	-0.001	0.000	0.000	0.000	0.000
724	A	786	CYS	0	0.014	0.006	48.029	-0.002	-0.002	0.000	0.000	0.000	0.000
725	A	787	ALA	0	-0.022	-0.011	48.406	-0.002	-0.002	0.000	0.000	0.000	0.000
726	A	788	LEU	0	-0.047	-0.018	44.315	0.000	0.000	0.000	0.000	0.000	0.000
727	A	789	GLN	0	-0.061	-0.056	40.468	-0.004	-0.004	0.000	0.000	0.000	0.000
728	A	790	ALA	0	0.039	0.061	44.658	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:THR)