FMO DATABASE

FMODB ID: 6N38Z

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	728
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-18974320.569913
FMO2-HF: Nuclear repulsion	18674952.876787
FMO2-HF: Total energy	-299367.693127
FMO2-MP2: Total energy	-300232.691071

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.
-12.477	-9.072	9.832	-5.119	-8.118	-0.012

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 : 0.004 / q_NPA : -0.010

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	-0.882	-0.939	2.668	-3.462	-0.614	0.099	-1.174	-1.774	0.000
4	A	30	HIS	0	-0.060	-0.027	2.802	-0.650	0.489	0.388	-0.438	-1.088	0.000
5	A	31	LEU	0	0.048	0.007	3.526	-0.690	0.014	0.022	-0.246	-0.480	0.001
6	A	32	GLU	-1	-0.922	-0.956	6.454	0.184	0.184	0.000	0.000	0.000	0.000
7	A	33	SER	0	0.002	-0.003	7.565	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	34	LEU	0	-0.048	-0.022	7.922	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	35	ILE	0	0.022	0.009	10.328	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	36	CYS	0	-0.026	0.007	11.974	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	37	LYS	1	0.944	0.985	11.767	0.062	0.062	0.000	0.000	0.000	0.000
12	A	38	VAL	0	0.011	0.028	14.732	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	39	GLY	0	-0.003	-0.019	16.415	0.005	0.005	0.000	0.000	0.000	0.000
14	A	40	GLU	-1	-0.957	-0.960	17.696	0.021	0.021	0.000	0.000	0.000	0.000
15	A	41	LYS	1	0.933	0.964	20.255	0.023	0.023	0.000	0.000	0.000	0.000
16	A	42	SER	0	0.029	-0.001	19.365	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	43	ALA	0	-0.005	0.007	21.165	0.001	0.001	0.000	0.000	0.000	0.000
18	A	44	CYS	0	-0.049	-0.015	20.772	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	45	SER	0	0.049	0.027	22.786	0.003	0.003	0.000	0.000	0.000	0.000
20	A	46	LEU	0	0.029	0.013	21.002	0.002	0.002	0.000	0.000	0.000	0.000
21	A	47	GLU	-1	-0.835	-0.935	21.503	0.033	0.033	0.000	0.000	0.000	0.000
22	A	48	SER	0	-0.027	-0.007	21.292	0.005	0.005	0.000	0.000	0.000	0.000
23	A	49	ASN	0	0.024	-0.001	17.500	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	50	LEU	0	-0.035	-0.008	17.042	0.020	0.020	0.000	0.000	0.000	0.000
25	A	51	GLU	-1	-0.800	-0.884	17.578	0.054	0.054	0.000	0.000	0.000	0.000
26	A	52	GLY	0	-0.018	-0.011	16.800	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	53	LEU	0	-0.036	-0.025	11.483	0.010	0.010	0.000	0.000	0.000	0.000
28	A	54	ALA	0	0.013	-0.008	12.901	0.052	0.052	0.000	0.000	0.000	0.000
29	A	55	GLY	0	0.009	-0.009	14.079	0.010	0.010	0.000	0.000	0.000	0.000
30	A	56	VAL	0	-0.049	-0.021	8.718	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	57	LEU	0	0.013	-0.006	8.874	0.049	0.049	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.892	-0.956	10.217	0.013	0.013	0.000	0.000	0.000	0.000
33	A	59	ALA	0	-0.003	-0.001	9.920	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	60	ASP	-1	-0.902	-0.940	5.296	-0.475	-0.475	0.000	0.000	0.000	0.000
35	A	61	LEU	0	-0.050	-0.028	7.525	0.076	0.076	0.000	0.000	0.000	0.000
36	A	62	PRO	0	-0.041	-0.015	8.897	0.054	0.054	0.000	0.000	0.000	0.000
37	A	63	ASN	0	-0.012	-0.019	6.396	0.033	0.033	0.000	0.000	0.000	0.000
38	A	64	TYR	0	0.047	0.030	1.834	-5.226	-6.512	9.323	-3.261	-4.776	-0.013
39	A	65	LYS	1	0.867	0.945	7.047	0.019	0.019	0.000	0.000	0.000	0.000
40	A	66	SER	0	0.004	-0.015	10.691	0.060	0.060	0.000	0.000	0.000	0.000
41	A	67	LYS	1	0.917	0.971	6.286	-1.268	-1.268	0.000	0.000	0.000	0.000
42	A	68	ILE	0	0.060	0.015	7.808	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	69	LEU	0	-0.007	0.014	10.261	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	70	ARG	1	0.951	0.978	9.602	-0.785	-0.785	0.000	0.000	0.000	0.000
45	A	71	LEU	0	-0.016	0.003	8.204	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	72	LEU	0	0.017	0.011	12.588	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	73	CYS	0	-0.030	-0.024	15.202	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	74	THR	0	-0.059	-0.035	15.125	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	75	VAL	0	0.015	0.007	15.246	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	76	ALA	0	-0.017	0.006	18.012	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	77	ARG	1	0.880	0.952	18.106	-0.240	-0.240	0.000	0.000	0.000	0.000
52	A	78	LEU	0	-0.045	-0.025	17.639	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	79	LEU	0	-0.036	0.001	17.768	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	80	PRO	0	0.011	0.014	21.836	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	81	GLU	-1	-0.826	-0.901	23.968	0.079	0.079	0.000	0.000	0.000	0.000
56	A	82	LYS	1	0.834	0.919	17.847	-0.107	-0.107	0.000	0.000	0.000	0.000
57	A	83	LEU	0	0.005	0.016	22.748	0.007	0.007	0.000	0.000	0.000	0.000
58	A	84	THR	0	-0.033	-0.037	23.702	0.008	0.008	0.000	0.000	0.000	0.000
59	A	85	ILE	0	-0.007	0.023	19.800	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	86	TYR	0	-0.024	-0.063	15.947	0.000	0.000	0.000	0.000	0.000	0.000
61	A	87	THR	0	-0.024	-0.025	19.900	0.012	0.012	0.000	0.000	0.000	0.000
62	A	88	THR	0	0.050	0.002	22.274	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	89	LEU	0	-0.014	0.010	14.543	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	90	VAL	0	0.001	-0.004	17.937	0.005	0.005	0.000	0.000	0.000	0.000
65	A	91	GLY	0	0.014	0.003	19.134	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	92	LEU	0	0.006	0.003	19.269	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	93	LEU	0	-0.024	-0.010	13.680	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	94	ASN	0	-0.028	-0.006	17.791	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	95	ALA	0	-0.012	-0.010	20.551	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	96	ARG	1	0.783	0.910	16.830	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	97	ASN	0	-0.009	-0.006	16.592	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	98	TYR	0	0.060	0.004	19.193	0.018	0.018	0.000	0.000	0.000	0.000
73	A	99	ASN	0	0.008	-0.016	19.834	0.008	0.008	0.000	0.000	0.000	0.000
74	A	100	PHE	0	0.013	0.003	13.540	0.016	0.016	0.000	0.000	0.000	0.000
75	A	101	GLY	0	0.072	0.035	17.841	0.021	0.021	0.000	0.000	0.000	0.000
76	A	102	GLY	0	-0.031	-0.014	20.383	0.003	0.003	0.000	0.000	0.000	0.000
77	A	103	GLU	-1	-0.806	-0.894	17.161	0.177	0.177	0.000	0.000	0.000	0.000
78	A	104	PHE	0	-0.023	-0.015	17.033	0.017	0.017	0.000	0.000	0.000	0.000
79	A	105	VAL	0	0.038	0.010	19.356	0.002	0.002	0.000	0.000	0.000	0.000
80	A	106	GLU	-1	-0.959	-0.972	21.972	0.129	0.129	0.000	0.000	0.000	0.000
81	A	107	ALA	0	-0.060	-0.054	18.898	0.001	0.001	0.000	0.000	0.000	0.000
82	A	108	MET	0	0.000	0.003	20.792	0.013	0.013	0.000	0.000	0.000	0.000
83	A	109	ILE	0	0.000	0.008	22.654	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	110	ARG	1	0.928	0.967	18.705	-0.215	-0.215	0.000	0.000	0.000	0.000
85	A	111	GLN	0	0.027	0.017	20.066	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	112	LEU	0	0.013	0.016	23.099	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	113	LYS	1	0.928	0.961	26.614	-0.113	-0.113	0.000	0.000	0.000	0.000
88	A	114	GLU	-1	-0.915	-0.966	23.614	0.142	0.142	0.000	0.000	0.000	0.000
89	A	115	SER	0	-0.032	-0.008	24.627	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	116	LEU	0	-0.052	-0.029	26.842	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	117	LYS	1	0.945	0.994	28.635	-0.120	-0.120	0.000	0.000	0.000	0.000
92	A	118	ALA	0	-0.045	-0.017	27.271	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	119	ASN	0	0.040	0.025	29.263	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	120	ASN	0	-0.011	-0.005	26.676	0.005	0.005	0.000	0.000	0.000	0.000
95	A	121	TYR	0	0.091	0.017	29.096	0.004	0.004	0.000	0.000	0.000	0.000
96	A	122	ASN	0	-0.032	-0.027	29.409	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	123	GLU	-1	-0.866	-0.939	23.625	0.152	0.152	0.000	0.000	0.000	0.000
98	A	124	ALA	0	0.020	0.012	26.927	0.004	0.004	0.000	0.000	0.000	0.000
99	A	125	VAL	0	-0.011	0.003	28.757	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	126	TYR	0	-0.025	-0.009	25.883	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	127	LEU	0	0.025	0.017	22.556	0.002	0.002	0.000	0.000	0.000	0.000
102	A	128	VAL	0	0.021	0.010	25.996	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	129	ARG	1	0.856	0.936	28.437	-0.076	-0.076	0.000	0.000	0.000	0.000
104	A	130	PHE	0	0.015	-0.006	20.240	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	131	LEU	0	-0.018	-0.017	25.289	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	132	SER	0	0.026	-0.011	27.132	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	133	ASP	-1	-0.748	-0.839	27.239	0.066	0.066	0.000	0.000	0.000	0.000
108	A	134	LEU	0	-0.005	-0.006	22.603	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	135	VAL	0	-0.040	-0.005	26.701	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	136	ASN	0	-0.053	-0.051	29.800	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	137	CYS	0	-0.068	-0.012	25.266	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	138	HIS	0	0.035	0.016	26.799	0.000	0.000	0.000	0.000	0.000	0.000
113	A	139	VAL	0	-0.013	0.010	23.109	0.001	0.001	0.000	0.000	0.000	0.000
114	A	140	ILE	0	-0.046	-0.030	25.943	0.002	0.002	0.000	0.000	0.000	0.000
115	A	141	ALA	0	0.046	0.029	28.626	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	142	ALA	0	0.102	0.037	32.254	0.003	0.003	0.000	0.000	0.000	0.000
117	A	143	PRO	0	0.001	-0.016	34.789	0.001	0.001	0.000	0.000	0.000	0.000
118	A	144	SER	0	0.016	0.019	32.107	0.001	0.001	0.000	0.000	0.000	0.000
119	A	145	MET	0	0.009	0.011	31.280	0.004	0.004	0.000	0.000	0.000	0.000
120	A	146	VAL	0	-0.004	0.009	34.116	0.000	0.000	0.000	0.000	0.000	0.000
121	A	147	ALA	0	0.031	0.024	36.388	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	148	MET	0	-0.041	-0.017	30.006	0.001	0.001	0.000	0.000	0.000	0.000
123	A	149	PHE	0	0.005	-0.019	33.796	0.000	0.000	0.000	0.000	0.000	0.000
124	A	150	GLU	-1	-0.906	-0.952	37.843	0.042	0.042	0.000	0.000	0.000	0.000
125	A	151	ASN	0	-0.020	-0.021	36.998	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	152	PHE	0	-0.054	-0.014	32.726	0.001	0.001	0.000	0.000	0.000	0.000
127	A	153	VAL	0	0.035	0.019	38.844	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	154	SER	0	-0.043	0.006	41.670	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	155	VAL	0	0.050	0.029	39.327	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	156	THR	0	-0.147	-0.111	42.722	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	157	GLN	0	-0.054	-0.047	45.688	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	158	GLU	-1	-0.827	-0.901	41.876	0.055	0.055	0.000	0.000	0.000	0.000
133	A	159	GLU	-1	-0.973	-0.993	46.738	0.034	0.034	0.000	0.000	0.000	0.000
134	A	160	ASP	-1	-0.946	-0.973	48.269	0.039	0.039	0.000	0.000	0.000	0.000
135	A	161	VAL	0	-0.024	0.003	44.177	0.002	0.002	0.000	0.000	0.000	0.000
136	A	162	PRO	0	0.016	0.004	43.254	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	163	GLN	0	0.025	0.003	44.610	0.000	0.000	0.000	0.000	0.000	0.000
138	A	164	VAL	0	0.031	0.019	41.359	0.001	0.001	0.000	0.000	0.000	0.000
139	A	165	ARG	1	0.751	0.856	38.152	-0.060	-0.060	0.000	0.000	0.000	0.000
140	A	166	ARG	1	0.849	0.935	40.406	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	167	ASP	-1	-0.770	-0.849	42.124	0.045	0.045	0.000	0.000	0.000	0.000
142	A	168	TRP	0	-0.027	-0.002	32.259	0.000	0.000	0.000	0.000	0.000	0.000
143	A	169	TYR	0	0.048	0.016	35.143	0.004	0.004	0.000	0.000	0.000	0.000
144	A	170	VAL	0	0.031	0.018	38.334	0.000	0.000	0.000	0.000	0.000	0.000
145	A	171	TYR	0	0.012	-0.004	34.657	0.000	0.000	0.000	0.000	0.000	0.000
146	A	172	ALA	0	-0.017	-0.006	33.772	0.000	0.000	0.000	0.000	0.000	0.000
147	A	173	PHE	0	0.030	0.021	34.760	0.002	0.002	0.000	0.000	0.000	0.000
148	A	174	LEU	0	0.037	0.011	37.017	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	175	SER	0	-0.048	-0.024	35.021	0.000	0.000	0.000	0.000	0.000	0.000
150	A	176	SER	0	0.021	-0.011	33.051	0.003	0.003	0.000	0.000	0.000	0.000
151	A	177	LEU	0	-0.047	-0.013	34.258	0.000	0.000	0.000	0.000	0.000	0.000
152	A	178	PRO	0	-0.021	0.005	35.418	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	179	TRP	0	0.011	0.004	30.023	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	180	VAL	0	0.059	0.040	32.707	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	181	GLY	0	0.001	-0.001	34.490	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	182	LYS	1	0.912	0.940	37.743	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	183	GLU	-1	-0.843	-0.915	34.234	0.038	0.038	0.000	0.000	0.000	0.000
158	A	184	LEU	0	-0.041	-0.037	34.960	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	185	TYR	0	-0.079	-0.067	38.447	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	186	GLU	-1	-0.954	-0.967	39.819	0.027	0.027	0.000	0.000	0.000	0.000
161	A	187	LYS	1	0.835	0.927	37.020	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	188	LYS	1	0.879	0.938	40.296	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	189	ASP	-1	-0.812	-0.894	42.777	0.029	0.029	0.000	0.000	0.000	0.000
164	A	190	ALA	0	0.005	0.005	45.381	0.000	0.000	0.000	0.000	0.000	0.000
165	A	191	GLU	-1	-0.917	-0.981	43.392	0.033	0.033	0.000	0.000	0.000	0.000
166	A	192	MET	0	0.033	0.019	39.877	0.002	0.002	0.000	0.000	0.000	0.000
167	A	193	ASP	-1	-0.854	-0.908	44.019	0.029	0.029	0.000	0.000	0.000	0.000
168	A	194	ARG	1	0.898	0.953	47.110	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	195	ILE	0	0.028	0.025	41.170	0.000	0.000	0.000	0.000	0.000	0.000
170	A	196	PHE	0	-0.017	0.004	42.235	0.001	0.001	0.000	0.000	0.000	0.000
171	A	197	ALA	0	0.006	0.018	46.577	0.000	0.000	0.000	0.000	0.000	0.000
172	A	198	ASN	0	0.023	-0.001	47.036	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	199	THR	0	-0.027	-0.033	44.104	0.001	0.001	0.000	0.000	0.000	0.000
174	A	200	GLU	-1	-0.928	-0.970	46.689	0.028	0.028	0.000	0.000	0.000	0.000
175	A	201	SER	0	-0.068	-0.034	49.736	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	202	TYR	0	0.005	-0.040	45.302	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	203	LEU	0	-0.007	-0.022	45.490	0.000	0.000	0.000	0.000	0.000	0.000
178	A	204	LYS	1	0.893	0.949	49.462	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	205	ARG	1	0.909	0.966	50.065	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	206	ARG	1	0.704	0.853	45.538	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	207	GLN	0	0.023	0.010	51.103	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	208	LYS	1	0.878	0.909	50.058	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	209	THR	0	0.010	-0.002	52.056	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	210	HIS	0	0.031	-0.007	46.746	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	211	VAL	0	-0.024	-0.005	49.246	0.000	0.000	0.000	0.000	0.000	0.000
186	A	212	PRO	0	0.026	0.010	50.125	0.000	0.000	0.000	0.000	0.000	0.000
187	A	213	MET	0	-0.056	0.001	48.118	0.000	0.000	0.000	0.000	0.000	0.000
188	A	214	LEU	0	-0.016	-0.027	44.291	0.001	0.001	0.000	0.000	0.000	0.000
189	A	215	GLN	0	-0.049	-0.014	46.543	0.000	0.000	0.000	0.000	0.000	0.000
190	A	216	VAL	0	0.015	0.006	45.503	0.000	0.000	0.000	0.000	0.000	0.000
191	A	217	TRP	0	-0.014	-0.008	47.748	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	218	THR	0	0.021	0.001	52.108	0.000	0.000	0.000	0.000	0.000	0.000
193	A	219	ALA	0	-0.030	-0.002	54.937	0.000	0.000	0.000	0.000	0.000	0.000
194	A	220	ASP	-1	-0.885	-0.939	54.842	0.022	0.022	0.000	0.000	0.000	0.000
195	A	221	LYS	1	0.858	0.956	55.681	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	222	PRO	0	0.004	-0.024	53.354	0.000	0.000	0.000	0.000	0.000	0.000
197	A	223	HIS	0	0.000	-0.022	50.287	0.000	0.000	0.000	0.000	0.000	0.000
198	A	224	PRO	0	0.072	0.050	51.882	0.000	0.000	0.000	0.000	0.000	0.000
199	A	225	GLN	0	-0.053	-0.015	47.653	0.002	0.002	0.000	0.000	0.000	0.000
200	A	226	GLU	-1	-0.800	-0.894	47.326	0.029	0.029	0.000	0.000	0.000	0.000
201	A	227	GLU	-1	-0.705	-0.819	46.021	0.041	0.041	0.000	0.000	0.000	0.000
202	A	228	TYR	0	0.003	-0.024	39.633	0.000	0.000	0.000	0.000	0.000	0.000
203	A	229	LEU	0	-0.025	-0.008	41.677	0.001	0.001	0.000	0.000	0.000	0.000
204	A	230	ASP	-1	-0.835	-0.895	44.484	0.032	0.032	0.000	0.000	0.000	0.000
205	A	231	CYS	0	-0.060	-0.011	44.474	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	232	LEU	0	0.020	0.002	39.208	0.000	0.000	0.000	0.000	0.000	0.000
207	A	233	TRP	0	0.001	-0.003	43.259	0.001	0.001	0.000	0.000	0.000	0.000
208	A	234	ALA	0	0.021	0.011	45.591	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	235	GLN	0	-0.028	-0.012	41.937	0.001	0.001	0.000	0.000	0.000	0.000
210	A	236	ILE	0	-0.024	-0.010	39.936	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	237	GLN	0	-0.008	0.004	43.730	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	238	LYS	1	0.847	0.935	45.524	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	239	LEU	0	0.000	0.011	39.665	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	240	LYS	1	0.962	0.991	44.127	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	241	LYS	1	0.929	0.967	45.798	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	242	ASP	-1	-0.924	-0.952	45.244	0.022	0.022	0.000	0.000	0.000	0.000
217	A	243	ARG	1	0.896	0.928	45.317	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	244	TRP	0	0.008	0.004	40.648	0.001	0.001	0.000	0.000	0.000	0.000
219	A	245	GLN	0	-0.017	0.009	40.280	0.003	0.003	0.000	0.000	0.000	0.000
220	A	246	GLU	-1	-0.771	-0.884	36.345	0.036	0.036	0.000	0.000	0.000	0.000
221	A	247	ARG	1	0.855	0.908	39.213	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	248	HIS	0	-0.008	-0.020	33.204	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	249	ILE	0	0.042	0.028	31.051	0.000	0.000	0.000	0.000	0.000	0.000
224	A	250	LEU	0	-0.014	0.012	29.139	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	251	ARG	1	0.788	0.890	28.778	-0.041	-0.041	0.000	0.000	0.000	0.000
226	A	252	PRO	0	0.034	0.012	24.776	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	253	TYR	0	0.032	-0.024	25.931	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	254	LEU	0	-0.042	-0.008	27.044	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	255	ALA	0	-0.034	-0.005	27.645	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	256	PHE	0	-0.054	-0.034	23.264	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	257	ASP	-1	-0.930	-0.964	27.641	0.027	0.027	0.000	0.000	0.000	0.000
232	A	258	SER	0	0.010	0.010	28.761	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	259	ILE	0	-0.077	-0.029	23.711	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	260	LEU	0	-0.045	-0.016	24.075	0.004	0.004	0.000	0.000	0.000	0.000
235	A	261	CYS	0	0.066	0.030	27.619	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	262	GLU	-1	-0.821	-0.929	29.572	0.038	0.038	0.000	0.000	0.000	0.000
237	A	263	ALA	0	-0.063	-0.021	30.663	0.002	0.002	0.000	0.000	0.000	0.000
238	A	264	LEU	0	-0.026	-0.009	24.922	0.001	0.001	0.000	0.000	0.000	0.000
239	A	265	GLN	0	0.002	0.015	26.590	0.008	0.008	0.000	0.000	0.000	0.000
240	A	266	HIS	1	0.814	0.933	23.347	-0.086	-0.086	0.000	0.000	0.000	0.000
241	A	267	ASN	0	-0.011	-0.013	28.163	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	268	LEU	0	-0.002	-0.009	27.624	0.006	0.006	0.000	0.000	0.000	0.000
243	A	269	PRO	0	0.002	0.006	27.759	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	270	PRO	0	0.031	0.011	30.902	0.001	0.001	0.000	0.000	0.000	0.000
245	A	271	PHE	0	-0.012	-0.014	30.271	0.007	0.007	0.000	0.000	0.000	0.000
246	A	272	THR	0	0.002	0.008	33.536	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	273	PRO	0	-0.002	0.005	34.711	0.006	0.006	0.000	0.000	0.000	0.000
248	A	274	PRO	0	0.003	0.005	32.654	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	275	PRO	0	0.065	0.033	35.632	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	276	HIS	0	0.090	0.071	38.195	0.005	0.005	0.000	0.000	0.000	0.000
251	A	277	THR	0	-0.039	-0.020	37.737	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	278	GLU	-1	-0.941	-0.967	40.466	0.054	0.054	0.000	0.000	0.000	0.000
253	A	279	ASP	-1	-0.915	-0.964	36.699	0.070	0.070	0.000	0.000	0.000	0.000
254	A	280	SER	0	-0.088	-0.029	36.781	0.004	0.004	0.000	0.000	0.000	0.000
255	A	281	VAL	0	0.007	0.000	35.655	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	282	TYR	0	-0.009	-0.030	35.958	0.005	0.005	0.000	0.000	0.000	0.000
257	A	283	PRO	0	-0.025	-0.010	35.015	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	284	MET	0	0.022	0.025	37.559	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	285	PRO	0	-0.015	0.013	40.032	0.002	0.002	0.000	0.000	0.000	0.000
260	A	286	ARG	1	0.950	0.970	37.282	-0.054	-0.054	0.000	0.000	0.000	0.000
261	A	287	VAL	0	0.026	0.007	42.449	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	288	ILE	0	-0.083	-0.046	41.427	0.001	0.001	0.000	0.000	0.000	0.000
263	A	289	PHE	0	0.026	0.014	42.370	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	290	ARG	1	0.741	0.855	42.192	-0.029	-0.029	0.000	0.000	0.000	0.000
265	A	291	MET	0	-0.031	-0.013	45.441	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	292	PHE	0	0.034	0.027	43.603	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	293	ASP	-1	-0.819	-0.896	47.588	0.019	0.019	0.000	0.000	0.000	0.000
268	A	294	TYR	0	-0.015	-0.027	48.653	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	295	THR	0	-0.082	-0.063	49.599	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	296	ASP	-1	-0.816	-0.907	49.016	0.016	0.016	0.000	0.000	0.000	0.000
271	A	297	ASP	-1	-0.891	-0.956	45.919	0.012	0.012	0.000	0.000	0.000	0.000
272	A	298	PRO	0	-0.030	-0.010	49.093	0.000	0.000	0.000	0.000	0.000	0.000
273	A	299	GLU	-1	-0.964	-0.978	50.712	0.007	0.007	0.000	0.000	0.000	0.000
274	A	300	GLY	0	-0.022	0.014	46.682	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	301	PRO	0	-0.120	-0.060	42.644	0.000	0.000	0.000	0.000	0.000	0.000
276	A	302	VAL	0	0.041	0.001	45.540	0.001	0.001	0.000	0.000	0.000	0.000
277	A	303	MET	0	-0.004	0.015	43.878	0.001	0.001	0.000	0.000	0.000	0.000
278	A	304	PRO	0	-0.006	0.007	40.871	0.000	0.000	0.000	0.000	0.000	0.000
279	A	305	GLY	0	0.064	0.031	44.025	0.000	0.000	0.000	0.000	0.000	0.000
280	A	306	SER	0	0.082	0.037	44.845	0.002	0.002	0.000	0.000	0.000	0.000
281	A	307	HIS	0	-0.055	-0.046	45.120	0.001	0.001	0.000	0.000	0.000	0.000
282	A	308	SER	0	-0.054	-0.035	43.290	0.000	0.000	0.000	0.000	0.000	0.000
283	A	309	VAL	0	0.070	0.020	39.106	0.001	0.001	0.000	0.000	0.000	0.000
284	A	310	GLU	-1	-0.809	-0.904	38.339	0.031	0.031	0.000	0.000	0.000	0.000
285	A	311	ARG	1	0.756	0.864	38.095	-0.025	-0.025	0.000	0.000	0.000	0.000
286	A	312	PHE	0	0.012	0.013	35.623	0.002	0.002	0.000	0.000	0.000	0.000
287	A	313	VAL	0	0.004	-0.004	33.009	0.003	0.003	0.000	0.000	0.000	0.000
288	A	314	ILE	0	-0.014	0.007	33.877	0.002	0.002	0.000	0.000	0.000	0.000
289	A	315	GLU	-1	-0.807	-0.897	34.272	0.035	0.035	0.000	0.000	0.000	0.000
290	A	316	GLU	-1	-0.836	-0.909	31.688	0.067	0.067	0.000	0.000	0.000	0.000
291	A	317	ASN	0	0.006	0.013	29.688	0.001	0.001	0.000	0.000	0.000	0.000
292	A	318	LEU	0	0.026	0.020	29.856	0.002	0.002	0.000	0.000	0.000	0.000
293	A	319	HIS	1	0.851	0.895	31.181	-0.045	-0.045	0.000	0.000	0.000	0.000
294	A	320	CYS	0	-0.095	-0.045	27.120	0.004	0.004	0.000	0.000	0.000	0.000
295	A	321	ILE	0	0.020	0.021	26.428	0.004	0.004	0.000	0.000	0.000	0.000
296	A	322	ILE	0	0.018	-0.004	26.702	0.000	0.000	0.000	0.000	0.000	0.000
297	A	323	LYS	1	0.871	0.934	24.739	-0.098	-0.098	0.000	0.000	0.000	0.000
298	A	324	SER	0	-0.047	-0.050	22.469	0.007	0.007	0.000	0.000	0.000	0.000
299	A	325	HIS	0	0.015	0.009	21.352	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	326	TRP	0	-0.029	-0.014	24.906	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	327	LYS	1	0.903	0.956	22.485	-0.078	-0.078	0.000	0.000	0.000	0.000
302	A	328	GLU	-1	-0.918	-0.951	22.716	0.017	0.017	0.000	0.000	0.000	0.000
303	A	329	ARG	1	0.914	0.954	26.131	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	330	LYN	0	0.054	0.031	25.727	0.001	0.001	0.000	0.000	0.000	0.000
305	A	331	THR	0	0.020	0.006	22.659	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	332	CYS	0	-0.017	-0.001	25.987	0.004	0.004	0.000	0.000	0.000	0.000
307	A	333	ALA	0	0.011	0.001	27.991	0.001	0.001	0.000	0.000	0.000	0.000
308	A	334	ALA	0	-0.004	-0.008	27.125	0.000	0.000	0.000	0.000	0.000	0.000
309	A	335	GLN	0	-0.021	-0.017	23.945	0.004	0.004	0.000	0.000	0.000	0.000
310	A	336	LEU	0	-0.014	0.000	27.572	0.002	0.002	0.000	0.000	0.000	0.000
311	A	337	VAL	0	0.000	-0.008	31.059	0.000	0.000	0.000	0.000	0.000	0.000
312	A	338	SER	0	-0.091	-0.042	27.808	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	339	TYR	0	0.008	0.002	29.284	0.001	0.001	0.000	0.000	0.000	0.000
314	A	340	PRO	0	-0.005	0.010	27.637	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	341	GLY	0	0.032	-0.007	30.841	0.004	0.004	0.000	0.000	0.000	0.000
316	A	342	LYS	1	0.877	0.952	33.372	-0.029	-0.029	0.000	0.000	0.000	0.000
317	A	343	ASN	0	-0.067	-0.055	35.022	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	344	LYS	1	0.969	0.985	37.676	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	345	ILE	0	0.035	0.022	35.993	0.000	0.000	0.000	0.000	0.000	0.000
320	A	346	PRO	0	0.042	0.038	39.866	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	347	LEU	0	-0.026	-0.019	33.810	0.001	0.001	0.000	0.000	0.000	0.000
322	A	348	ASN	0	0.043	0.005	38.254	0.002	0.002	0.000	0.000	0.000	0.000
323	A	349	TYR	0	0.022	0.001	39.832	0.001	0.001	0.000	0.000	0.000	0.000
324	A	350	HIS	0	0.038	0.010	38.027	0.001	0.001	0.000	0.000	0.000	0.000
325	A	351	ILE	0	0.006	-0.001	34.694	0.002	0.002	0.000	0.000	0.000	0.000
326	A	352	VAL	0	-0.006	-0.003	37.355	0.002	0.002	0.000	0.000	0.000	0.000
327	A	353	GLU	-1	-0.696	-0.826	40.264	0.026	0.026	0.000	0.000	0.000	0.000
328	A	354	VAL	0	0.009	0.001	34.829	0.002	0.002	0.000	0.000	0.000	0.000
329	A	355	ILE	0	-0.008	-0.012	35.448	0.002	0.002	0.000	0.000	0.000	0.000
330	A	356	PHE	0	-0.005	-0.007	37.902	0.001	0.001	0.000	0.000	0.000	0.000
331	A	357	ALA	0	0.000	0.010	39.104	0.001	0.001	0.000	0.000	0.000	0.000
332	A	358	GLU	-1	-0.832	-0.877	33.615	0.049	0.049	0.000	0.000	0.000	0.000
333	A	359	LEU	0	-0.011	0.006	38.050	0.001	0.001	0.000	0.000	0.000	0.000
334	A	360	PHE	0	0.002	-0.011	40.143	0.000	0.000	0.000	0.000	0.000	0.000
335	A	361	GLN	0	0.010	0.012	36.587	0.000	0.000	0.000	0.000	0.000	0.000
336	A	362	LEU	0	-0.062	0.024	41.519	0.000	0.000	0.000	0.000	0.000	0.000
337	A	363	PRO	0	0.053	0.002	40.816	0.001	0.001	0.000	0.000	0.000	0.000
338	A	364	ALA	0	-0.008	-0.005	38.795	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	365	PRO	0	0.019	0.025	37.125	0.002	0.002	0.000	0.000	0.000	0.000
340	A	366	PRO	0	-0.038	-0.005	32.717	0.002	0.002	0.000	0.000	0.000	0.000
341	A	367	HIS	1	0.867	0.939	28.988	-0.053	-0.053	0.000	0.000	0.000	0.000
342	A	368	ILE	0	0.027	0.015	32.965	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	369	ASP	-1	-0.784	-0.909	35.211	0.032	0.032	0.000	0.000	0.000	0.000
344	A	370	VAL	0	-0.025	-0.022	35.719	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	371	MET	0	-0.021	0.007	31.363	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	372	TYR	0	0.063	-0.021	34.447	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	373	THR	0	0.019	0.019	36.687	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	374	THR	0	-0.080	-0.038	34.463	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	375	LEU	0	0.016	0.013	31.748	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	376	LEU	0	0.037	0.016	34.701	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	377	ILE	0	0.008	0.013	37.871	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	378	GLU	-1	-0.883	-0.950	32.150	0.005	0.005	0.000	0.000	0.000	0.000
353	A	379	LEU	0	0.001	0.000	33.645	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	380	CYS	0	-0.053	-0.016	36.180	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	381	LYS	1	0.903	0.953	35.988	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	382	LEU	0	-0.003	0.014	31.792	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	383	GLN	0	-0.056	-0.025	35.782	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	384	PRO	0	0.050	0.020	38.577	0.001	0.001	0.000	0.000	0.000	0.000
359	A	385	GLY	0	0.000	-0.003	41.658	0.000	0.000	0.000	0.000	0.000	0.000
360	A	386	SER	0	-0.025	-0.003	40.796	0.001	0.001	0.000	0.000	0.000	0.000
361	A	387	LEU	0	0.018	0.022	38.605	0.001	0.001	0.000	0.000	0.000	0.000
362	A	388	PRO	0	0.028	0.002	41.942	0.001	0.001	0.000	0.000	0.000	0.000
363	A	389	GLN	0	0.019	-0.006	44.508	0.001	0.001	0.000	0.000	0.000	0.000
364	A	390	VAL	0	0.041	0.036	43.390	0.001	0.001	0.000	0.000	0.000	0.000
365	A	391	LEU	0	-0.008	0.001	42.028	0.001	0.001	0.000	0.000	0.000	0.000
366	A	392	ALA	0	0.000	0.002	44.980	0.001	0.001	0.000	0.000	0.000	0.000
367	A	393	GLN	0	0.033	0.021	48.454	0.000	0.000	0.000	0.000	0.000	0.000
368	A	394	ALA	0	0.005	-0.020	45.866	0.000	0.000	0.000	0.000	0.000	0.000
369	A	395	THR	0	-0.053	-0.038	47.403	0.001	0.001	0.000	0.000	0.000	0.000
370	A	396	GLU	-1	-0.818	-0.896	49.282	0.012	0.012	0.000	0.000	0.000	0.000
371	A	397	MET	0	-0.065	-0.025	49.576	0.000	0.000	0.000	0.000	0.000	0.000
372	A	398	LEU	0	-0.016	-0.012	46.174	0.001	0.001	0.000	0.000	0.000	0.000
373	A	399	TYR	0	0.000	-0.024	50.877	0.000	0.000	0.000	0.000	0.000	0.000
374	A	400	MET	0	-0.024	-0.019	53.884	0.000	0.000	0.000	0.000	0.000	0.000
375	A	401	ARG	1	0.845	0.925	50.628	-0.018	-0.018	0.000	0.000	0.000	0.000
376	A	402	LEU	0	-0.019	-0.013	52.904	0.001	0.001	0.000	0.000	0.000	0.000
377	A	403	ASP	-1	-0.920	-0.950	55.185	0.016	0.016	0.000	0.000	0.000	0.000
378	A	404	THR	0	-0.046	-0.027	55.848	0.001	0.001	0.000	0.000	0.000	0.000
379	A	405	MET	0	-0.033	0.002	48.118	0.001	0.001	0.000	0.000	0.000	0.000
380	A	406	ASN	0	0.012	-0.006	49.916	0.000	0.000	0.000	0.000	0.000	0.000
381	A	407	THR	0	0.044	-0.027	50.869	0.000	0.000	0.000	0.000	0.000	0.000
382	A	408	THR	0	-0.034	-0.006	46.109	0.000	0.000	0.000	0.000	0.000	0.000
383	A	409	CYS	0	-0.044	-0.012	45.885	0.000	0.000	0.000	0.000	0.000	0.000
384	A	410	VAL	0	0.059	0.020	47.618	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	411	ASP	-1	-0.784	-0.863	48.313	0.022	0.022	0.000	0.000	0.000	0.000
386	A	412	ARG	1	0.772	0.853	42.350	-0.034	-0.034	0.000	0.000	0.000	0.000
387	A	413	PHE	0	0.025	0.031	45.317	0.000	0.000	0.000	0.000	0.000	0.000
388	A	414	ILE	0	0.019	0.013	47.378	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	415	ASN	0	-0.033	-0.028	45.046	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	416	TRP	0	-0.006	0.005	41.838	0.000	0.000	0.000	0.000	0.000	0.000
391	A	417	PHE	0	0.033	0.008	44.514	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	418	SER	0	0.009	-0.010	47.326	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	419	HIS	0	-0.020	-0.005	40.149	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	420	HIS	0	0.045	0.025	43.268	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	421	LEU	0	0.048	0.025	44.667	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	422	SER	0	-0.108	-0.051	45.430	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	423	ASN	0	-0.090	-0.051	41.728	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	424	PHE	0	-0.011	-0.005	42.028	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	425	GLN	0	-0.093	-0.055	47.136	0.000	0.000	0.000	0.000	0.000	0.000
400	A	426	PHE	0	-0.001	-0.009	49.674	0.000	0.000	0.000	0.000	0.000	0.000
401	A	427	ARG	1	0.917	0.966	51.044	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	428	TRP	0	0.034	0.002	50.265	0.000	0.000	0.000	0.000	0.000	0.000
403	A	429	SER	0	0.013	0.003	54.023	0.000	0.000	0.000	0.000	0.000	0.000
404	A	430	TRP	0	0.012	-0.007	54.395	0.001	0.001	0.000	0.000	0.000	0.000
405	A	431	GLU	-1	-0.885	-0.941	58.633	0.008	0.008	0.000	0.000	0.000	0.000
406	A	432	ASP	-1	-0.819	-0.886	56.848	0.009	0.009	0.000	0.000	0.000	0.000
407	A	433	TRP	0	-0.087	-0.058	52.455	0.001	0.001	0.000	0.000	0.000	0.000
408	A	434	SER	0	-0.024	-0.034	59.931	0.000	0.000	0.000	0.000	0.000	0.000
409	A	435	ASP	-1	-0.826	-0.893	61.548	0.012	0.012	0.000	0.000	0.000	0.000
410	A	436	CYS	0	-0.053	-0.024	61.083	0.000	0.000	0.000	0.000	0.000	0.000
411	A	437	LEU	0	-0.010	-0.012	63.240	0.000	0.000	0.000	0.000	0.000	0.000
412	A	438	SER	0	-0.070	-0.022	66.151	0.000	0.000	0.000	0.000	0.000	0.000
413	A	439	GLN	0	-0.001	0.000	63.331	0.000	0.000	0.000	0.000	0.000	0.000
414	A	440	ASP	-1	-0.814	-0.888	66.817	0.013	0.013	0.000	0.000	0.000	0.000
415	A	441	PRO	0	0.032	0.004	65.011	0.000	0.000	0.000	0.000	0.000	0.000
416	A	442	GLU	-1	-0.955	-0.990	63.226	0.014	0.014	0.000	0.000	0.000	0.000
417	A	443	SER	0	-0.040	-0.019	62.126	0.001	0.001	0.000	0.000	0.000	0.000
418	A	444	PRO	0	0.013	-0.006	57.227	0.000	0.000	0.000	0.000	0.000	0.000
419	A	445	LYS	1	0.907	0.968	57.812	-0.013	-0.013	0.000	0.000	0.000	0.000
420	A	446	PRO	0	0.024	0.030	58.631	0.000	0.000	0.000	0.000	0.000	0.000
421	A	447	LYS	1	0.865	0.942	56.495	-0.017	-0.017	0.000	0.000	0.000	0.000
422	A	448	PHE	0	0.006	0.005	50.866	0.000	0.000	0.000	0.000	0.000	0.000
423	A	449	VAL	0	0.034	0.009	55.210	0.000	0.000	0.000	0.000	0.000	0.000
424	A	450	ARG	1	0.871	0.937	56.907	-0.013	-0.013	0.000	0.000	0.000	0.000
425	A	451	GLU	-1	-0.796	-0.910	53.945	0.017	0.017	0.000	0.000	0.000	0.000
426	A	452	VAL	0	-0.014	-0.003	51.411	0.000	0.000	0.000	0.000	0.000	0.000
427	A	453	LEU	0	0.021	0.004	53.042	0.000	0.000	0.000	0.000	0.000	0.000
428	A	454	GLU	-1	-0.881	-0.931	55.051	0.014	0.014	0.000	0.000	0.000	0.000
429	A	455	LYS	1	0.781	0.872	48.535	-0.019	-0.019	0.000	0.000	0.000	0.000
430	A	456	CYS	0	-0.038	-0.023	50.839	0.000	0.000	0.000	0.000	0.000	0.000
431	A	457	MET	0	-0.013	0.005	52.046	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	458	ARG	1	0.900	0.956	50.024	-0.017	-0.017	0.000	0.000	0.000	0.000
433	A	459	LEU	0	-0.061	-0.011	46.014	0.000	0.000	0.000	0.000	0.000	0.000
434	A	460	SER	0	-0.045	-0.022	49.579	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	461	TYR	0	-0.001	-0.002	52.530	0.000	0.000	0.000	0.000	0.000	0.000
436	A	462	HIS	0	0.037	0.003	56.217	0.000	0.000	0.000	0.000	0.000	0.000
437	A	463	GLN	0	0.008	0.003	59.317	0.000	0.000	0.000	0.000	0.000	0.000
438	A	464	ARG	1	0.938	0.974	52.269	-0.006	-0.006	0.000	0.000	0.000	0.000
439	A	465	ILE	0	-0.036	-0.019	53.844	0.000	0.000	0.000	0.000	0.000	0.000
440	A	466	LEU	0	0.005	0.003	57.754	0.000	0.000	0.000	0.000	0.000	0.000
441	A	467	ASP	-1	-0.857	-0.940	60.486	0.005	0.005	0.000	0.000	0.000	0.000
442	A	468	ILE	0	-0.131	-0.051	54.959	0.000	0.000	0.000	0.000	0.000	0.000
443	A	469	VAL	0	-0.058	-0.004	58.485	0.000	0.000	0.000	0.000	0.000	0.000
444	A	470	PRO	0	0.056	0.029	60.540	0.000	0.000	0.000	0.000	0.000	0.000
445	A	471	PRO	0	0.046	0.014	63.680	0.000	0.000	0.000	0.000	0.000	0.000
446	A	472	THR	0	-0.024	-0.017	65.933	0.000	0.000	0.000	0.000	0.000	0.000
447	A	473	PHE	0	0.066	0.012	60.531	0.000	0.000	0.000	0.000	0.000	0.000
448	A	474	SER	0	-0.009	0.008	63.528	0.000	0.000	0.000	0.000	0.000	0.000
449	A	475	ALA	0	0.001	0.000	64.914	0.000	0.000	0.000	0.000	0.000	0.000
450	A	476	LEU	0	-0.056	-0.029	61.247	0.000	0.000	0.000	0.000	0.000	0.000
451	A	477	CYS	0	-0.037	0.007	60.385	0.001	0.001	0.000	0.000	0.000	0.000
452	A	478	PRO	0	0.013	0.012	57.658	0.000	0.000	0.000	0.000	0.000	0.000
453	A	479	SER	0	0.017	0.004	60.718	0.000	0.000	0.000	0.000	0.000	0.000
454	A	480	ASN	0	0.028	0.002	61.589	0.000	0.000	0.000	0.000	0.000	0.000
455	A	481	PRO	0	0.027	0.021	58.601	0.000	0.000	0.000	0.000	0.000	0.000
456	A	482	THR	0	-0.075	-0.054	61.250	0.000	0.000	0.000	0.000	0.000	0.000
457	A	483	CYS	0	-0.015	0.000	64.086	0.000	0.000	0.000	0.000	0.000	0.000
458	A	484	ILE	0	-0.012	0.001	65.021	0.000	0.000	0.000	0.000	0.000	0.000
459	A	485	TYR	0	-0.001	-0.004	68.175	0.000	0.000	0.000	0.000	0.000	0.000
460	A	486	LYS	1	0.877	0.929	70.177	-0.011	-0.011	0.000	0.000	0.000	0.000
461	A	487	TYR	0	-0.030	-0.029	72.508	0.000	0.000	0.000	0.000	0.000	0.000
462	A	488	GLY	0	0.041	0.027	73.977	0.000	0.000	0.000	0.000	0.000	0.000
463	A	489	ASP	-1	-0.920	-0.934	74.673	0.007	0.007	0.000	0.000	0.000	0.000
464	A	490	GLU	-1	-0.975	-0.997	76.089	0.008	0.008	0.000	0.000	0.000	0.000
465	A	491	SER	0	-0.071	-0.034	76.891	0.000	0.000	0.000	0.000	0.000	0.000
466	A	492	SER	0	0.017	-0.002	78.884	0.000	0.000	0.000	0.000	0.000	0.000
467	A	493	ASN	0	0.000	-0.012	81.362	0.000	0.000	0.000	0.000	0.000	0.000
468	A	494	SER	0	0.017	0.007	82.916	0.000	0.000	0.000	0.000	0.000	0.000
469	A	495	LEU	0	-0.050	-0.013	77.248	0.000	0.000	0.000	0.000	0.000	0.000
470	A	496	PRO	0	0.061	0.013	78.589	0.000	0.000	0.000	0.000	0.000	0.000
471	A	497	GLY	0	0.033	0.014	77.623	0.000	0.000	0.000	0.000	0.000	0.000
472	A	498	HIS	0	-0.001	0.018	77.479	0.000	0.000	0.000	0.000	0.000	0.000
473	A	499	SER	0	0.027	0.004	78.401	0.000	0.000	0.000	0.000	0.000	0.000
474	A	500	VAL	0	0.085	0.039	75.108	0.000	0.000	0.000	0.000	0.000	0.000
475	A	501	ALA	0	0.020	0.016	73.905	0.000	0.000	0.000	0.000	0.000	0.000
476	A	502	LEU	0	0.017	0.016	73.928	0.000	0.000	0.000	0.000	0.000	0.000
477	A	503	CYS	0	-0.030	-0.020	75.399	0.000	0.000	0.000	0.000	0.000	0.000
478	A	504	LEU	0	0.010	0.003	70.626	0.000	0.000	0.000	0.000	0.000	0.000
479	A	505	ALA	0	0.020	0.013	70.917	0.000	0.000	0.000	0.000	0.000	0.000
480	A	506	VAL	0	-0.031	-0.030	71.164	0.000	0.000	0.000	0.000	0.000	0.000
481	A	507	ALA	0	0.027	0.012	72.053	0.000	0.000	0.000	0.000	0.000	0.000
482	A	508	PHE	0	0.006	-0.014	66.014	0.000	0.000	0.000	0.000	0.000	0.000
483	A	509	LYS	1	0.891	0.956	67.442	-0.007	-0.007	0.000	0.000	0.000	0.000
484	A	510	SER	0	-0.065	-0.020	68.695	0.000	0.000	0.000	0.000	0.000	0.000
485	A	511	LYS	1	0.835	0.913	61.911	-0.008	-0.008	0.000	0.000	0.000	0.000
486	A	512	ALA	0	0.085	0.069	67.194	0.000	0.000	0.000	0.000	0.000	0.000
487	A	513	THR	0	-0.015	-0.010	66.128	0.001	0.001	0.000	0.000	0.000	0.000
488	A	514	ASN	0	0.044	-0.003	63.110	0.000	0.000	0.000	0.000	0.000	0.000
489	A	515	ASP	-1	-0.871	-0.926	66.703	0.012	0.012	0.000	0.000	0.000	0.000
490	A	516	GLU	-1	-0.896	-0.956	69.915	0.009	0.009	0.000	0.000	0.000	0.000
491	A	517	ILE	0	-0.005	-0.003	68.009	0.000	0.000	0.000	0.000	0.000	0.000
492	A	518	PHE	0	-0.014	-0.018	66.333	0.000	0.000	0.000	0.000	0.000	0.000
493	A	519	SER	0	-0.072	-0.049	71.408	0.000	0.000	0.000	0.000	0.000	0.000
494	A	520	ILE	0	0.006	0.012	73.104	0.000	0.000	0.000	0.000	0.000	0.000
495	A	521	LEU	0	0.012	0.001	69.660	0.000	0.000	0.000	0.000	0.000	0.000
496	A	522	LYS	1	0.881	0.935	73.949	-0.011	-0.011	0.000	0.000	0.000	0.000
497	A	523	ASP	-1	-0.920	-0.925	76.725	0.009	0.009	0.000	0.000	0.000	0.000
498	A	524	VAL	0	-0.063	-0.036	75.546	0.000	0.000	0.000	0.000	0.000	0.000
499	A	525	PRO	0	0.019	0.015	78.387	0.000	0.000	0.000	0.000	0.000	0.000
500	A	526	ASN	0	0.039	0.025	75.692	0.000	0.000	0.000	0.000	0.000	0.000
501	A	539	PHE	0	0.023	0.011	69.069	0.000	0.000	0.000	0.000	0.000	0.000
502	A	540	ASN	0	-0.036	-0.041	71.401	0.000	0.000	0.000	0.000	0.000	0.000
503	A	541	PRO	0	0.076	0.038	71.188	0.000	0.000	0.000	0.000	0.000	0.000
504	A	542	LEU	0	0.051	0.026	71.844	0.000	0.000	0.000	0.000	0.000	0.000
505	A	543	LYS	1	0.909	0.960	71.745	-0.012	-0.012	0.000	0.000	0.000	0.000
506	A	544	ILE	0	-0.001	0.005	66.693	0.000	0.000	0.000	0.000	0.000	0.000
507	A	545	GLU	-1	-0.870	-0.918	68.527	0.011	0.011	0.000	0.000	0.000	0.000
508	A	546	VAL	0	-0.002	-0.009	70.035	0.000	0.000	0.000	0.000	0.000	0.000
509	A	547	PHE	0	0.046	0.010	64.143	0.000	0.000	0.000	0.000	0.000	0.000
510	A	548	VAL	0	-0.014	-0.011	63.882	0.000	0.000	0.000	0.000	0.000	0.000
511	A	549	GLN	0	0.078	0.033	65.689	0.000	0.000	0.000	0.000	0.000	0.000
512	A	550	THR	0	-0.016	-0.006	67.566	0.000	0.000	0.000	0.000	0.000	0.000
513	A	551	LEU	0	-0.036	-0.007	62.066	0.000	0.000	0.000	0.000	0.000	0.000
514	A	552	LEU	0	-0.051	-0.035	60.750	0.000	0.000	0.000	0.000	0.000	0.000
515	A	553	HIS	0	0.066	0.022	63.223	0.000	0.000	0.000	0.000	0.000	0.000
516	A	554	LEU	0	-0.078	-0.022	65.461	0.000	0.000	0.000	0.000	0.000	0.000
517	A	555	ALA	0	-0.072	-0.020	59.886	0.000	0.000	0.000	0.000	0.000	0.000
518	A	556	ALA	0	0.033	0.007	59.950	0.000	0.000	0.000	0.000	0.000	0.000
519	A	557	LYS	1	0.907	0.975	58.344	-0.008	-0.008	0.000	0.000	0.000	0.000
520	A	558	SER	0	0.019	-0.006	54.918	0.000	0.000	0.000	0.000	0.000	0.000
521	A	559	PHE	0	0.101	0.045	50.662	0.000	0.000	0.000	0.000	0.000	0.000
522	A	560	SER	0	0.029	0.007	51.351	0.001	0.001	0.000	0.000	0.000	0.000
523	A	561	HIS	0	-0.039	-0.012	53.517	0.000	0.000	0.000	0.000	0.000	0.000
524	A	562	SER	0	0.071	0.034	56.523	0.000	0.000	0.000	0.000	0.000	0.000
525	A	563	PHE	0	-0.014	-0.020	50.104	0.001	0.001	0.000	0.000	0.000	0.000
526	A	564	SER	0	-0.048	-0.028	54.658	0.000	0.000	0.000	0.000	0.000	0.000
527	A	565	ALA	0	0.029	0.016	55.974	0.000	0.000	0.000	0.000	0.000	0.000
528	A	566	LEU	0	-0.007	-0.009	55.539	0.000	0.000	0.000	0.000	0.000	0.000
529	A	567	ALA	0	-0.040	-0.020	54.484	0.000	0.000	0.000	0.000	0.000	0.000
530	A	568	LYS	1	0.925	0.966	56.416	-0.010	-0.010	0.000	0.000	0.000	0.000
531	A	569	PHE	0	0.013	0.002	59.475	0.000	0.000	0.000	0.000	0.000	0.000
532	A	570	HIS	0	-0.025	-0.019	55.664	0.000	0.000	0.000	0.000	0.000	0.000
533	A	571	GLU	-1	-0.869	-0.937	59.702	0.015	0.015	0.000	0.000	0.000	0.000
534	A	572	VAL	0	-0.002	0.004	62.346	0.000	0.000	0.000	0.000	0.000	0.000
535	A	573	PHE	0	-0.003	-0.002	60.795	0.000	0.000	0.000	0.000	0.000	0.000
536	A	574	LYS	1	0.902	0.960	56.719	-0.020	-0.020	0.000	0.000	0.000	0.000
537	A	575	THR	0	0.027	0.022	61.938	0.000	0.000	0.000	0.000	0.000	0.000
538	A	576	LEU	0	-0.080	-0.051	65.620	0.000	0.000	0.000	0.000	0.000	0.000
539	A	577	ALA	0	-0.067	-0.039	62.544	0.000	0.000	0.000	0.000	0.000	0.000
540	A	578	GLU	-1	-0.917	-0.943	62.684	0.018	0.018	0.000	0.000	0.000	0.000
541	A	579	SER	0	-0.023	-0.012	63.628	0.001	0.001	0.000	0.000	0.000	0.000
542	A	580	ASP	-1	-0.835	-0.928	62.305	0.020	0.020	0.000	0.000	0.000	0.000
543	A	581	GLU	-1	-0.969	-0.991	64.251	0.015	0.015	0.000	0.000	0.000	0.000
544	A	582	GLY	0	0.019	-0.005	66.254	0.000	0.000	0.000	0.000	0.000	0.000
545	A	583	LYS	1	0.903	0.963	58.934	-0.021	-0.021	0.000	0.000	0.000	0.000
546	A	584	LEU	0	-0.001	-0.003	62.276	0.000	0.000	0.000	0.000	0.000	0.000
547	A	585	HIS	0	0.046	0.025	63.885	0.000	0.000	0.000	0.000	0.000	0.000
548	A	586	VAL	0	0.011	0.013	61.481	0.000	0.000	0.000	0.000	0.000	0.000
549	A	587	LEU	0	-0.043	-0.013	58.131	0.000	0.000	0.000	0.000	0.000	0.000
550	A	588	ARG	1	0.882	0.946	61.969	-0.015	-0.015	0.000	0.000	0.000	0.000
551	A	589	VAL	0	0.027	0.015	65.222	0.000	0.000	0.000	0.000	0.000	0.000
552	A	590	MET	0	-0.038	-0.015	58.174	0.000	0.000	0.000	0.000	0.000	0.000
553	A	591	PHE	0	-0.018	-0.019	61.332	0.000	0.000	0.000	0.000	0.000	0.000
554	A	592	GLU	-1	-0.992	-0.999	63.261	0.012	0.012	0.000	0.000	0.000	0.000
555	A	593	VAL	0	-0.030	0.005	63.710	0.000	0.000	0.000	0.000	0.000	0.000
556	A	594	TRP	0	0.007	-0.022	60.324	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	595	ARG	1	0.980	1.013	61.152	-0.012	-0.012	0.000	0.000	0.000	0.000
558	A	596	ASN	0	-0.018	0.001	62.163	0.000	0.000	0.000	0.000	0.000	0.000
559	A	597	HIS	0	-0.010	-0.007	55.383	0.000	0.000	0.000	0.000	0.000	0.000
560	A	598	PRO	0	0.078	0.036	55.860	0.001	0.001	0.000	0.000	0.000	0.000
561	A	599	GLN	0	-0.027	-0.017	49.674	0.000	0.000	0.000	0.000	0.000	0.000
562	A	600	MET	0	-0.002	0.001	53.315	0.001	0.001	0.000	0.000	0.000	0.000
563	A	601	ILE	0	0.053	0.027	55.504	0.001	0.001	0.000	0.000	0.000	0.000
564	A	602	ALA	0	-0.006	0.001	51.297	0.001	0.001	0.000	0.000	0.000	0.000
565	A	603	VAL	0	-0.049	-0.026	49.680	0.001	0.001	0.000	0.000	0.000	0.000
566	A	604	LEU	0	0.007	0.002	51.847	0.000	0.000	0.000	0.000	0.000	0.000
567	A	605	VAL	0	0.055	0.035	53.192	0.000	0.000	0.000	0.000	0.000	0.000
568	A	606	ASP	-1	-0.840	-0.908	47.715	0.026	0.026	0.000	0.000	0.000	0.000
569	A	607	LYS	1	0.943	0.971	48.380	-0.019	-0.019	0.000	0.000	0.000	0.000
570	A	608	MET	0	0.020	0.015	51.891	0.000	0.000	0.000	0.000	0.000	0.000
571	A	609	ILE	0	0.023	0.031	50.078	0.000	0.000	0.000	0.000	0.000	0.000
572	A	610	ARG	1	0.816	0.904	43.779	-0.027	-0.027	0.000	0.000	0.000	0.000
573	A	611	THR	0	-0.080	-0.038	49.980	0.000	0.000	0.000	0.000	0.000	0.000
574	A	612	GLN	0	0.015	0.006	52.033	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	613	ILE	0	-0.031	0.001	54.701	0.000	0.000	0.000	0.000	0.000	0.000
576	A	614	VAL	0	0.002	-0.005	55.866	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	615	ASP	-1	-0.786	-0.900	54.678	0.023	0.023	0.000	0.000	0.000	0.000
578	A	616	CYS	0	-0.036	-0.033	51.904	0.000	0.000	0.000	0.000	0.000	0.000
579	A	617	ALA	0	0.069	0.038	54.039	0.000	0.000	0.000	0.000	0.000	0.000
580	A	618	ALA	0	0.016	0.017	57.076	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	619	VAL	0	-0.018	-0.011	54.342	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	620	ALA	0	0.013	0.006	55.538	0.000	0.000	0.000	0.000	0.000	0.000
583	A	621	ASN	0	0.000	-0.017	57.124	0.000	0.000	0.000	0.000	0.000	0.000
584	A	622	TRP	0	0.006	0.000	56.947	0.000	0.000	0.000	0.000	0.000	0.000
585	A	623	ILE	0	-0.035	-0.002	55.858	-0.001	-0.001	0.000	0.000	0.000	0.000
586	A	624	PHE	0	-0.034	-0.021	57.169	0.000	0.000	0.000	0.000	0.000	0.000
587	A	625	SER	0	-0.040	-0.019	61.819	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	626	SER	0	0.015	0.001	64.783	0.000	0.000	0.000	0.000	0.000	0.000
589	A	627	GLU	-1	-0.852	-0.946	66.157	0.014	0.014	0.000	0.000	0.000	0.000
590	A	628	LEU	0	-0.003	-0.003	59.907	0.000	0.000	0.000	0.000	0.000	0.000
591	A	629	SER	0	-0.002	0.004	63.340	0.000	0.000	0.000	0.000	0.000	0.000
592	A	630	ARG	1	0.917	0.952	65.002	-0.012	-0.012	0.000	0.000	0.000	0.000
593	A	631	ASP	-1	-0.844	-0.920	61.033	0.014	0.014	0.000	0.000	0.000	0.000
594	A	632	PHE	0	0.011	0.020	59.746	0.001	0.001	0.000	0.000	0.000	0.000
595	A	633	THR	0	0.011	0.003	58.880	0.001	0.001	0.000	0.000	0.000	0.000
596	A	634	ARG	1	0.800	0.884	57.636	-0.014	-0.014	0.000	0.000	0.000	0.000
597	A	635	LEU	0	0.018	0.012	50.611	0.001	0.001	0.000	0.000	0.000	0.000
598	A	636	PHE	0	-0.008	-0.007	52.960	0.001	0.001	0.000	0.000	0.000	0.000
599	A	637	VAL	0	0.031	0.032	53.696	0.001	0.001	0.000	0.000	0.000	0.000
600	A	638	TRP	0	0.047	0.005	52.031	0.002	0.002	0.000	0.000	0.000	0.000
601	A	639	GLU	-1	-0.857	-0.920	48.516	0.022	0.022	0.000	0.000	0.000	0.000
602	A	640	ILE	0	-0.037	-0.014	49.376	0.001	0.001	0.000	0.000	0.000	0.000
603	A	641	LEU	0	0.031	0.033	51.113	0.001	0.001	0.000	0.000	0.000	0.000
604	A	642	HIS	0	0.100	0.041	46.855	0.002	0.002	0.000	0.000	0.000	0.000
605	A	643	SER	0	-0.077	-0.037	46.293	0.002	0.002	0.000	0.000	0.000	0.000
606	A	644	THR	0	-0.039	-0.036	47.088	0.001	0.001	0.000	0.000	0.000	0.000
607	A	645	ILE	0	0.044	0.033	46.290	0.001	0.001	0.000	0.000	0.000	0.000
608	A	646	ARG	1	0.922	0.963	41.747	-0.030	-0.030	0.000	0.000	0.000	0.000
609	A	647	LYS	1	0.733	0.864	43.558	-0.025	-0.025	0.000	0.000	0.000	0.000
610	A	648	MET	0	0.041	0.050	45.173	0.001	0.001	0.000	0.000	0.000	0.000
611	A	649	ASN	0	0.095	0.044	42.540	0.000	0.000	0.000	0.000	0.000	0.000
612	A	650	LYS	1	0.903	0.943	38.336	-0.037	-0.037	0.000	0.000	0.000	0.000
613	A	651	HIS	0	-0.013	0.010	41.342	0.002	0.002	0.000	0.000	0.000	0.000
614	A	652	VAL	0	0.031	0.016	42.730	0.001	0.001	0.000	0.000	0.000	0.000
615	A	653	LEU	0	-0.011	-0.003	37.276	0.001	0.001	0.000	0.000	0.000	0.000
616	A	654	LYS	1	0.894	0.952	39.020	-0.035	-0.035	0.000	0.000	0.000	0.000
617	A	655	ILE	0	0.004	-0.009	39.984	0.001	0.001	0.000	0.000	0.000	0.000
618	A	656	GLN	0	0.045	0.020	39.834	0.002	0.002	0.000	0.000	0.000	0.000
619	A	657	LYS	1	0.946	0.990	32.085	-0.063	-0.063	0.000	0.000	0.000	0.000
620	A	658	GLU	-1	-0.937	-0.960	37.515	0.043	0.043	0.000	0.000	0.000	0.000
621	A	659	LEU	0	-0.042	-0.017	39.501	0.001	0.001	0.000	0.000	0.000	0.000
622	A	660	GLU	-1	-0.939	-0.974	33.587	0.077	0.077	0.000	0.000	0.000	0.000
623	A	661	GLU	-1	-0.887	-0.963	34.360	0.061	0.061	0.000	0.000	0.000	0.000
624	A	662	ALA	0	-0.081	-0.041	36.469	0.000	0.000	0.000	0.000	0.000	0.000
625	A	663	LYS	1	0.913	0.959	37.382	-0.066	-0.066	0.000	0.000	0.000	0.000
626	A	664	GLU	-1	-0.991	-0.986	32.143	0.087	0.087	0.000	0.000	0.000	0.000
627	A	665	LYS	1	0.907	0.969	36.087	-0.049	-0.049	0.000	0.000	0.000	0.000
628	A	690	GLU	-1	-0.906	-0.956	49.083	0.031	0.031	0.000	0.000	0.000	0.000
629	A	691	GLN	0	-0.043	-0.032	44.418	-0.001	-0.001	0.000	0.000	0.000	0.000
630	A	692	ILE	0	0.032	0.001	41.664	-0.001	-0.001	0.000	0.000	0.000	0.000
631	A	693	GLU	-1	-0.889	-0.940	44.772	0.036	0.036	0.000	0.000	0.000	0.000
632	A	694	ARG	1	0.971	0.985	48.006	-0.032	-0.032	0.000	0.000	0.000	0.000
633	A	695	LEU	0	-0.078	-0.037	42.752	-0.001	-0.001	0.000	0.000	0.000	0.000
634	A	696	GLN	0	0.026	-0.003	44.854	0.000	0.000	0.000	0.000	0.000	0.000
635	A	697	GLU	-1	-0.824	-0.918	47.113	0.031	0.031	0.000	0.000	0.000	0.000
636	A	698	LYS	1	0.898	0.950	46.547	-0.035	-0.035	0.000	0.000	0.000	0.000
637	A	699	VAL	0	-0.021	0.002	43.854	0.000	0.000	0.000	0.000	0.000	0.000
638	A	700	GLU	-1	-0.865	-0.907	46.829	0.035	0.035	0.000	0.000	0.000	0.000
639	A	701	SER	0	-0.071	-0.035	49.621	-0.001	-0.001	0.000	0.000	0.000	0.000
640	A	702	ALA	0	0.005	-0.001	47.095	-0.001	-0.001	0.000	0.000	0.000	0.000
641	A	703	GLN	0	0.000	-0.020	45.919	0.000	0.000	0.000	0.000	0.000	0.000
642	A	704	SER	0	-0.007	0.005	48.466	-0.001	-0.001	0.000	0.000	0.000	0.000
643	A	705	GLU	-1	-0.918	-0.959	51.151	0.028	0.028	0.000	0.000	0.000	0.000
644	A	706	GLN	0	-0.009	-0.038	44.402	0.000	0.000	0.000	0.000	0.000	0.000
645	A	707	LYS	1	0.891	0.943	49.935	-0.034	-0.034	0.000	0.000	0.000	0.000
646	A	708	ASN	0	0.027	-0.011	51.539	0.000	0.000	0.000	0.000	0.000	0.000
647	A	709	LEU	0	-0.026	0.002	50.075	-0.001	-0.001	0.000	0.000	0.000	0.000
648	A	710	PHE	0	-0.012	-0.021	47.110	-0.001	-0.001	0.000	0.000	0.000	0.000
649	A	711	LEU	0	0.016	0.013	52.938	-0.001	-0.001	0.000	0.000	0.000	0.000
650	A	712	VAL	0	0.005	0.010	56.195	-0.001	-0.001	0.000	0.000	0.000	0.000
651	A	713	ILE	0	-0.017	-0.006	52.530	-0.001	-0.001	0.000	0.000	0.000	0.000
652	A	714	PHE	0	0.024	-0.007	51.283	-0.001	-0.001	0.000	0.000	0.000	0.000
653	A	715	GLN	0	0.056	0.042	57.035	-0.001	-0.001	0.000	0.000	0.000	0.000
654	A	716	ARG	1	0.870	0.924	59.719	-0.021	-0.021	0.000	0.000	0.000	0.000
655	A	717	PHE	0	0.031	0.007	54.944	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	718	ILE	0	0.032	0.022	59.492	-0.001	-0.001	0.000	0.000	0.000	0.000
657	A	719	MET	0	-0.015	0.009	62.076	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	720	ILE	0	0.010	-0.009	61.101	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	721	LEU	0	-0.007	-0.006	59.533	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	722	THR	0	-0.010	0.000	64.234	0.000	0.000	0.000	0.000	0.000	0.000
661	A	723	GLU	-1	-0.930	-0.955	66.937	0.015	0.015	0.000	0.000	0.000	0.000
662	A	724	HIS	0	-0.074	-0.046	66.227	-0.001	-0.001	0.000	0.000	0.000	0.000
663	A	725	LEU	0	-0.028	-0.030	64.336	0.000	0.000	0.000	0.000	0.000	0.000
664	A	726	VAL	0	0.005	0.000	68.655	0.000	0.000	0.000	0.000	0.000	0.000
665	A	727	ARG	1	0.926	0.970	70.519	-0.015	-0.015	0.000	0.000	0.000	0.000
666	A	728	CYS	0	-0.069	-0.023	70.032	0.000	0.000	0.000	0.000	0.000	0.000
667	A	729	GLU	-1	-0.947	-0.965	72.636	0.014	0.014	0.000	0.000	0.000	0.000
668	A	730	THR	0	-0.028	-0.006	74.394	0.000	0.000	0.000	0.000	0.000	0.000
669	A	731	ASP	-1	-0.939	-0.978	76.188	0.012	0.012	0.000	0.000	0.000	0.000
670	A	732	GLY	0	-0.040	-0.004	76.225	0.000	0.000	0.000	0.000	0.000	0.000
671	A	733	THR	0	-0.083	-0.039	72.754	0.000	0.000	0.000	0.000	0.000	0.000
672	A	734	SER	0	-0.020	-0.022	69.118	0.001	0.001	0.000	0.000	0.000	0.000
673	A	735	VAL	0	0.055	0.022	65.343	0.000	0.000	0.000	0.000	0.000	0.000
674	A	736	LEU	0	-0.033	-0.022	62.860	0.000	0.000	0.000	0.000	0.000	0.000
675	A	737	THR	0	0.060	0.042	65.439	0.000	0.000	0.000	0.000	0.000	0.000
676	A	738	PRO	0	0.072	0.027	62.465	0.001	0.001	0.000	0.000	0.000	0.000
677	A	739	TRP	0	0.035	0.016	61.654	0.001	0.001	0.000	0.000	0.000	0.000
678	A	740	TYR	0	0.030	0.010	61.347	0.001	0.001	0.000	0.000	0.000	0.000
679	A	741	LYS	1	0.837	0.898	55.259	-0.020	-0.020	0.000	0.000	0.000	0.000
680	A	742	ASN	0	0.029	0.015	56.909	0.001	0.001	0.000	0.000	0.000	0.000
681	A	743	CYS	0	-0.043	-0.006	56.934	0.001	0.001	0.000	0.000	0.000	0.000
682	A	744	ILE	0	0.047	0.022	57.320	0.001	0.001	0.000	0.000	0.000	0.000
683	A	745	GLU	-1	-0.756	-0.836	53.552	0.024	0.024	0.000	0.000	0.000	0.000
684	A	746	ARG	1	0.737	0.848	51.220	-0.021	-0.021	0.000	0.000	0.000	0.000
685	A	747	LEU	0	-0.018	0.005	52.982	0.001	0.001	0.000	0.000	0.000	0.000
686	A	748	GLN	0	0.053	0.022	49.552	0.000	0.000	0.000	0.000	0.000	0.000
687	A	749	GLN	0	-0.001	0.001	47.339	0.001	0.001	0.000	0.000	0.000	0.000
688	A	750	ILE	0	-0.088	-0.035	48.041	0.002	0.002	0.000	0.000	0.000	0.000
689	A	751	PHE	0	0.039	0.007	47.985	0.002	0.002	0.000	0.000	0.000	0.000
690	A	752	LEU	0	-0.009	-0.004	45.245	0.002	0.002	0.000	0.000	0.000	0.000
691	A	753	GLN	0	-0.054	-0.031	43.286	0.002	0.002	0.000	0.000	0.000	0.000
692	A	754	HIS	0	-0.050	-0.038	42.895	0.003	0.003	0.000	0.000	0.000	0.000
693	A	755	HIS	0	0.036	0.026	39.635	0.002	0.002	0.000	0.000	0.000	0.000
694	A	756	GLN	0	0.054	0.025	38.287	-0.001	-0.001	0.000	0.000	0.000	0.000
695	A	757	ILE	0	-0.054	-0.024	41.650	0.000	0.000	0.000	0.000	0.000	0.000
696	A	758	ILE	0	0.005	0.007	43.968	-0.001	-0.001	0.000	0.000	0.000	0.000
697	A	759	GLN	0	0.052	0.018	42.352	-0.002	-0.002	0.000	0.000	0.000	0.000
698	A	760	GLN	0	-0.009	0.014	44.674	0.001	0.001	0.000	0.000	0.000	0.000
699	A	761	TYR	0	-0.057	-0.047	46.798	-0.001	-0.001	0.000	0.000	0.000	0.000
700	A	762	MET	0	-0.003	0.021	48.674	-0.002	-0.002	0.000	0.000	0.000	0.000
701	A	763	VAL	0	0.097	0.058	51.236	-0.001	-0.001	0.000	0.000	0.000	0.000
702	A	764	THR	0	-0.014	-0.003	53.569	-0.001	-0.001	0.000	0.000	0.000	0.000
703	A	765	LEU	0	0.006	0.001	51.604	-0.001	-0.001	0.000	0.000	0.000	0.000
704	A	766	GLU	-1	-0.901	-0.937	55.220	0.030	0.030	0.000	0.000	0.000	0.000
705	A	767	ASN	0	-0.030	-0.022	56.979	-0.001	-0.001	0.000	0.000	0.000	0.000
706	A	768	LEU	0	-0.067	-0.039	58.414	-0.001	-0.001	0.000	0.000	0.000	0.000
707	A	769	LEU	0	-0.060	-0.031	57.316	-0.001	-0.001	0.000	0.000	0.000	0.000
708	A	770	PHE	0	-0.025	-0.021	55.541	-0.001	-0.001	0.000	0.000	0.000	0.000
709	A	771	THR	0	0.055	0.032	59.100	0.000	0.000	0.000	0.000	0.000	0.000
710	A	772	ALA	0	0.000	-0.021	61.849	0.000	0.000	0.000	0.000	0.000	0.000
711	A	773	GLU	-1	-0.907	-0.951	63.499	0.020	0.020	0.000	0.000	0.000	0.000
712	A	774	LEU	0	-0.097	-0.023	60.504	-0.001	-0.001	0.000	0.000	0.000	0.000
713	A	775	ASP	-1	-0.733	-0.868	64.400	0.020	0.020	0.000	0.000	0.000	0.000
714	A	776	PRO	0	0.059	0.015	62.731	0.001	0.001	0.000	0.000	0.000	0.000
715	A	777	HIS	1	0.793	0.889	61.215	-0.019	-0.019	0.000	0.000	0.000	0.000
716	A	778	ILE	0	0.011	0.002	59.511	0.001	0.001	0.000	0.000	0.000	0.000
717	A	779	LEU	0	-0.005	0.009	58.328	0.001	0.001	0.000	0.000	0.000	0.000
718	A	780	ALA	0	0.036	0.019	57.360	0.001	0.001	0.000	0.000	0.000	0.000
719	A	781	VAL	0	0.002	0.014	53.348	0.001	0.001	0.000	0.000	0.000	0.000
720	A	782	PHE	0	-0.009	0.002	52.985	0.002	0.002	0.000	0.000	0.000	0.000
721	A	783	GLN	0	0.014	-0.008	52.732	0.001	0.001	0.000	0.000	0.000	0.000
722	A	784	GLN	0	-0.022	-0.021	51.355	0.002	0.002	0.000	0.000	0.000	0.000
723	A	785	PHE	0	0.005	-0.022	45.960	0.002	0.002	0.000	0.000	0.000	0.000
724	A	786	CYS	0	0.018	0.012	47.909	0.003	0.003	0.000	0.000	0.000	0.000
725	A	787	ALA	0	-0.027	-0.014	48.279	0.002	0.002	0.000	0.000	0.000	0.000
726	A	788	LEU	0	-0.050	-0.022	44.195	0.001	0.001	0.000	0.000	0.000	0.000
727	A	789	GLN	0	-0.072	-0.064	40.361	0.005	0.005	0.000	0.000	0.000	0.000
728	A	790	ALA	0	0.056	0.061	44.530	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)