FMO DATABASE

FMODB ID: 7J14K

Calculation Name: 5RLI-B-Xray89

Preferred Name:

Target Type:

Ligand Name: n-(2-phenylethyl)methanesulfonamide

ligand 3-letter code: JFM

PDB ID: 5RLI

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-01

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	738
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13453670.048586
FMO2-HF: Nuclear repulsion	13208933.78712
FMO2-HF: Total energy	-244736.261466
FMO2-MP2: Total energy	-245432.614914

3D Structure

Snapshot

Ligand structure

JFM

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.
-40.195	-37.485	12.557	-8.075	-7.189	-0.005

Interactive mode: IFIE and PIEDA for fragment #702(B:977:HOH )

Summations of interaction energy for fragment #702(B:977:HOH )

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.
-40.195	-37.485	12.557	-8.075	-7.189	0.005

Interaction energy analysis for fragmet #702(B:977:HOH )

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 : 0.007

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].
1	B	2	VAL	0	-0.025	-0.031	15.923	-0.004	-0.004	0.000	0.000	0.000	0.000
2	B	3	GLY	0	0.030	0.023	16.713	-0.040	-0.040	0.000	0.000	0.000	0.000
3	B	4	ALA	0	0.004	0.008	16.707	0.064	0.064	0.000	0.000	0.000	0.000
4	B	5	CYM	-1	-0.812	-0.778	14.525	0.120	0.120	0.000	0.000	0.000	0.000
5	B	6	VAL	0	0.039	0.022	16.491	-0.001	-0.001	0.000	0.000	0.000	0.000
6	B	7	LEU	0	0.003	-0.031	15.775	-0.021	-0.021	0.000	0.000	0.000	0.000
7	B	8	CYS	0	-0.023	-0.005	14.949	0.007	0.007	0.000	0.000	0.000	0.000
8	B	9	ASN	0	-0.033	-0.013	17.252	-0.001	-0.001	0.000	0.000	0.000	0.000
9	B	10	SER	0	0.028	0.000	13.493	-0.007	-0.007	0.000	0.000	0.000	0.000
10	B	11	GLN	0	0.030	0.017	15.095	-0.001	-0.001	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.029	-0.006	10.704	0.082	0.082	0.000	0.000	0.000	0.000
12	B	13	SER	0	-0.013	0.003	11.120	-0.008	-0.008	0.000	0.000	0.000	0.000
13	B	14	LEU	0	0.026	0.027	7.292	-0.081	-0.081	0.000	0.000	0.000	0.000
14	B	15	ARG	1	0.936	0.984	11.928	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	16	CYM	-1	-0.816	-0.700	13.967	-0.364	-0.364	0.000	0.000	0.000	0.000
16	B	17	GLY	0	0.011	-0.021	15.118	0.050	0.050	0.000	0.000	0.000	0.000
17	B	18	ALA	0	0.023	-0.003	16.975	0.012	0.012	0.000	0.000	0.000	0.000
18	B	19	CYS	0	-0.008	-0.089	17.416	0.015	0.015	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.030	-0.004	20.053	0.015	0.015	0.000	0.000	0.000	0.000
20	B	21	ARG	1	0.760	0.861	22.558	0.039	0.039	0.000	0.000	0.000	0.000
21	B	22	ARG	1	0.875	0.952	18.823	0.117	0.117	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.051	0.033	17.346	0.026	0.026	0.000	0.000	0.000	0.000
23	B	24	PHE	0	0.008	-0.025	15.592	-0.025	-0.025	0.000	0.000	0.000	0.000
24	B	25	LEU	0	-0.026	-0.013	12.547	-0.040	-0.040	0.000	0.000	0.000	0.000
25	B	26	CYS	0	0.012	-0.036	11.165	0.040	0.040	0.000	0.000	0.000	0.000
26	B	27	CYS	0	0.008	0.000	5.541	-0.165	-0.165	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.836	0.909	6.746	-0.084	-0.084	0.000	0.000	0.000	0.000
28	B	29	CYS	0	0.067	0.017	8.524	-0.289	-0.289	0.000	0.000	0.000	0.000
29	B	30	CYS	0	-0.053	-0.010	8.604	-0.226	-0.226	0.000	0.000	0.000	0.000
30	B	31	TYR	0	0.055	0.024	5.213	-0.301	-0.301	0.000	0.000	0.000	0.000
31	B	32	ASP	-1	-0.791	-0.889	8.052	-0.502	-0.502	0.000	0.000	0.000	0.000
32	B	33	HIS	1	0.790	0.851	11.197	0.358	0.358	0.000	0.000	0.000	0.000
33	B	34	VAL	0	-0.001	0.009	9.093	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	35	ILE	0	-0.020	-0.010	9.316	0.005	0.005	0.000	0.000	0.000	0.000
35	B	36	SER	0	-0.064	-0.029	12.174	0.075	0.075	0.000	0.000	0.000	0.000
36	B	37	THR	0	-0.058	-0.024	15.410	0.091	0.091	0.000	0.000	0.000	0.000
37	B	38	SER	0	0.037	0.007	16.332	-0.069	-0.069	0.000	0.000	0.000	0.000
38	B	39	HIS	0	0.017	-0.008	16.001	0.009	0.009	0.000	0.000	0.000	0.000
39	B	40	LYS	1	0.863	0.938	12.908	0.693	0.693	0.000	0.000	0.000	0.000
40	B	41	LEU	0	-0.027	0.009	12.579	-0.092	-0.092	0.000	0.000	0.000	0.000
41	B	42	VAL	0	0.008	-0.002	9.270	0.039	0.039	0.000	0.000	0.000	0.000
42	B	43	LEU	0	-0.047	-0.034	12.245	0.011	0.011	0.000	0.000	0.000	0.000
43	B	44	SER	0	-0.003	-0.018	11.322	0.093	0.093	0.000	0.000	0.000	0.000
44	B	45	VAL	0	-0.039	-0.026	13.455	-0.029	-0.029	0.000	0.000	0.000	0.000
45	B	46	ASN	0	0.011	0.025	14.752	-0.014	-0.014	0.000	0.000	0.000	0.000
46	B	47	PRO	0	0.013	-0.001	14.206	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	48	TYR	0	-0.081	-0.064	7.329	0.010	0.010	0.000	0.000	0.000	0.000
48	B	49	VAL	0	0.038	0.022	12.200	-0.078	-0.078	0.000	0.000	0.000	0.000
49	B	50	CYS	0	-0.038	0.021	14.803	0.017	0.017	0.000	0.000	0.000	0.000
50	B	51	ASN	0	-0.012	-0.004	15.935	0.050	0.050	0.000	0.000	0.000	0.000
51	B	52	ALA	0	0.016	0.007	18.168	0.029	0.029	0.000	0.000	0.000	0.000
52	B	53	PRO	0	-0.001	-0.020	20.414	-0.011	-0.011	0.000	0.000	0.000	0.000
53	B	54	GLY	0	0.014	0.020	23.934	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	55	CYS	0	-0.083	-0.043	18.570	-0.022	-0.022	0.000	0.000	0.000	0.000
55	B	56	ASP	-1	-0.868	-0.927	20.759	-0.281	-0.281	0.000	0.000	0.000	0.000
56	B	57	VAL	0	0.011	-0.011	14.616	-0.027	-0.027	0.000	0.000	0.000	0.000
57	B	58	THR	0	0.043	0.005	15.366	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	59	ASP	-1	-0.765	-0.830	12.446	-0.975	-0.975	0.000	0.000	0.000	0.000
59	B	60	VAL	0	0.085	0.029	7.190	-0.085	-0.085	0.000	0.000	0.000	0.000
60	B	61	THR	0	-0.084	-0.079	8.106	-0.417	-0.417	0.000	0.000	0.000	0.000
61	B	62	GLN	0	-0.099	-0.038	9.488	0.055	0.055	0.000	0.000	0.000	0.000
62	B	63	LEU	0	0.005	0.012	9.718	0.219	0.219	0.000	0.000	0.000	0.000
63	B	64	TYR	0	-0.024	-0.026	7.993	-0.527	-0.527	0.000	0.000	0.000	0.000
64	B	65	LEU	0	0.014	0.018	7.923	0.151	0.151	0.000	0.000	0.000	0.000
65	B	66	GLY	0	-0.019	-0.028	9.511	0.056	0.056	0.000	0.000	0.000	0.000
66	B	67	GLY	0	0.026	0.014	12.935	0.003	0.003	0.000	0.000	0.000	0.000
67	B	68	MET	0	-0.029	-0.029	13.188	0.080	0.080	0.000	0.000	0.000	0.000
68	B	69	SER	0	0.001	0.024	14.413	0.020	0.020	0.000	0.000	0.000	0.000
69	B	70	TYR	0	0.012	-0.006	10.341	-0.029	-0.029	0.000	0.000	0.000	0.000
70	B	71	TYR	0	0.048	0.026	12.188	0.058	0.058	0.000	0.000	0.000	0.000
71	B	72	CYS	0	0.009	0.027	12.231	-0.117	-0.117	0.000	0.000	0.000	0.000
72	B	73	LYS	1	0.995	0.972	14.158	0.657	0.657	0.000	0.000	0.000	0.000
73	B	74	SER	0	-0.018	-0.024	14.867	0.029	0.029	0.000	0.000	0.000	0.000
74	B	75	HIS	0	0.054	0.005	16.921	0.046	0.046	0.000	0.000	0.000	0.000
75	B	76	LYS	1	0.822	0.951	12.395	0.417	0.417	0.000	0.000	0.000	0.000
76	B	77	PRO	0	0.061	0.048	14.358	0.022	0.022	0.000	0.000	0.000	0.000
77	B	78	PRO	0	0.005	-0.015	15.339	-0.043	-0.043	0.000	0.000	0.000	0.000
78	B	79	ILE	0	0.007	0.013	13.842	-0.024	-0.024	0.000	0.000	0.000	0.000
79	B	80	SER	0	0.005	-0.020	11.110	-0.014	-0.014	0.000	0.000	0.000	0.000
80	B	81	PHE	0	-0.025	0.009	4.884	0.179	0.179	0.000	0.000	0.000	0.000
81	B	82	PRO	0	-0.006	0.005	4.920	0.122	0.122	0.000	0.000	0.000	0.000
82	B	83	LEU	0	0.006	0.004	3.883	-1.182	-1.000	0.000	-0.087	-0.094	0.000
83	B	84	CYS	0	0.014	0.025	3.026	-3.597	-2.532	0.051	-0.694	-0.422	-0.007
84	B	85	ALA	0	0.025	0.013	2.628	2.133	3.023	0.090	-0.498	-0.481	0.001
85	B	86	ASN	0	0.006	0.013	1.947	-12.004	-12.276	4.515	-2.343	-1.900	-0.032
86	B	87	GLY	0	0.024	0.020	4.502	1.050	1.081	-0.001	-0.002	-0.029	0.000
87	B	88	GLN	0	-0.011	-0.004	2.652	3.997	4.791	0.359	-0.485	-0.668	0.003
88	B	89	VAL	0	0.020	0.009	2.916	-6.836	-5.548	0.318	-0.887	-0.718	-0.005
89	B	90	PHE	0	0.020	-0.013	3.404	2.511	2.974	0.019	-0.177	-0.304	0.000
90	B	91	GLY	0	0.071	0.038	4.179	-1.155	-1.103	0.001	-0.021	-0.031	0.000
91	B	92	LEU	0	0.006	-0.009	7.850	0.567	0.567	0.000	0.000	0.000	0.000
92	B	93	TYR	0	0.035	0.017	9.996	0.070	0.070	0.000	0.000	0.000	0.000
93	B	94	LYS	1	0.882	0.938	1.874	-24.983	-26.766	7.205	-2.881	-2.542	0.045
94	B	95	ASN	0	0.011	0.006	7.972	0.368	0.368	0.000	0.000	0.000	0.000
95	B	96	THR	0	-0.031	-0.007	10.848	-0.164	-0.164	0.000	0.000	0.000	0.000
96	B	97	CYS	0	-0.058	-0.027	9.821	-0.025	-0.025	0.000	0.000	0.000	0.000
97	B	98	VAL	0	0.029	0.024	11.871	0.023	0.023	0.000	0.000	0.000	0.000
98	B	99	GLY	0	0.020	-0.017	12.865	-0.035	-0.035	0.000	0.000	0.000	0.000
99	B	100	SER	0	-0.027	-0.039	13.404	0.008	0.008	0.000	0.000	0.000	0.000
100	B	101	ASP	-1	-0.858	-0.911	15.680	-0.065	-0.065	0.000	0.000	0.000	0.000
101	B	102	ASN	0	0.023	0.011	18.188	-0.049	-0.049	0.000	0.000	0.000	0.000
102	B	103	VAL	0	-0.019	0.017	14.441	0.017	0.017	0.000	0.000	0.000	0.000
103	B	104	THR	0	0.002	-0.051	17.623	-0.033	-0.033	0.000	0.000	0.000	0.000
104	B	105	ASP	-1	-0.781	-0.869	20.298	-0.092	-0.092	0.000	0.000	0.000	0.000
105	B	106	PHE	0	-0.013	-0.019	16.363	0.009	0.009	0.000	0.000	0.000	0.000
106	B	107	ASN	0	0.072	0.034	16.053	-0.007	-0.007	0.000	0.000	0.000	0.000
107	B	108	ALA	0	0.052	0.055	19.853	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	109	ILE	0	-0.011	0.003	23.394	0.004	0.004	0.000	0.000	0.000	0.000
109	B	110	ALA	0	-0.058	-0.028	20.077	0.005	0.005	0.000	0.000	0.000	0.000
110	B	111	THR	0	-0.043	-0.035	20.792	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	112	CYS	0	-0.065	0.023	23.477	0.006	0.006	0.000	0.000	0.000	0.000
112	B	113	ASP	-1	-0.748	-0.834	27.164	-0.111	-0.111	0.000	0.000	0.000	0.000
113	B	114	TRP	0	0.027	-0.001	27.120	0.015	0.015	0.000	0.000	0.000	0.000
114	B	115	THR	0	-0.008	-0.017	32.171	0.009	0.009	0.000	0.000	0.000	0.000
115	B	116	ASN	0	0.008	-0.003	32.144	0.007	0.007	0.000	0.000	0.000	0.000
116	B	117	ALA	0	0.045	0.016	34.309	0.001	0.001	0.000	0.000	0.000	0.000
117	B	118	GLY	0	0.008	-0.009	33.393	0.004	0.004	0.000	0.000	0.000	0.000
118	B	119	ASP	-1	-0.795	-0.870	30.127	-0.104	-0.104	0.000	0.000	0.000	0.000
119	B	120	TYR	0	0.012	-0.025	30.651	0.005	0.005	0.000	0.000	0.000	0.000
120	B	121	ILE	0	0.000	0.013	33.152	0.007	0.007	0.000	0.000	0.000	0.000
121	B	122	LEU	0	0.047	0.053	25.664	0.007	0.007	0.000	0.000	0.000	0.000
122	B	123	ALA	0	-0.009	-0.009	29.060	0.007	0.007	0.000	0.000	0.000	0.000
123	B	124	ASN	0	-0.025	-0.025	30.103	0.015	0.015	0.000	0.000	0.000	0.000
124	B	125	THR	0	-0.070	-0.045	31.134	0.004	0.004	0.000	0.000	0.000	0.000
125	B	126	CYS	0	-0.025	0.026	25.839	0.003	0.003	0.000	0.000	0.000	0.000
126	B	127	THR	0	0.018	0.010	24.073	0.015	0.015	0.000	0.000	0.000	0.000
127	B	128	GLU	-1	-0.645	-0.789	26.821	0.008	0.008	0.000	0.000	0.000	0.000
128	B	129	ARG	1	0.837	0.890	20.263	-0.119	-0.119	0.000	0.000	0.000	0.000
129	B	130	LEU	0	0.011	0.008	20.849	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	131	LYS	1	0.833	0.928	24.810	-0.010	-0.010	0.000	0.000	0.000	0.000
131	B	132	LEU	0	-0.001	0.009	26.661	-0.007	-0.007	0.000	0.000	0.000	0.000
132	B	133	PHE	0	0.022	0.010	21.112	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	134	ALA	0	0.041	0.018	25.018	-0.010	-0.010	0.000	0.000	0.000	0.000
134	B	135	ALA	0	-0.019	0.002	27.313	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	136	GLU	-1	-0.708	-0.850	26.208	0.000	0.000	0.000	0.000	0.000	0.000
136	B	137	THR	0	-0.009	-0.011	24.785	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	138	LEU	0	-0.032	0.015	27.033	-0.008	-0.008	0.000	0.000	0.000	0.000
138	B	139	LYS	1	0.923	0.970	30.485	0.017	0.017	0.000	0.000	0.000	0.000
139	B	140	ALA	0	-0.024	-0.011	28.199	0.001	0.001	0.000	0.000	0.000	0.000
140	B	141	THR	0	0.006	-0.007	28.764	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	142	GLU	-1	-0.737	-0.793	30.706	-0.044	-0.044	0.000	0.000	0.000	0.000
142	B	143	GLU	-1	-0.771	-0.876	33.464	-0.033	-0.033	0.000	0.000	0.000	0.000
143	B	144	THR	0	-0.037	-0.036	30.092	0.001	0.001	0.000	0.000	0.000	0.000
144	B	145	PHE	0	0.006	-0.001	33.063	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	146	LYS	1	0.793	0.899	35.068	0.034	0.034	0.000	0.000	0.000	0.000
146	B	147	LEU	0	0.009	0.006	33.724	0.002	0.002	0.000	0.000	0.000	0.000
147	B	148	SER	0	-0.080	-0.040	35.853	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	149	TYR	0	0.011	0.009	37.538	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	150	GLY	0	0.009	0.009	41.324	0.000	0.000	0.000	0.000	0.000	0.000
150	B	151	ILE	0	-0.021	-0.010	43.166	0.003	0.003	0.000	0.000	0.000	0.000
151	B	152	ALA	0	-0.021	0.002	45.860	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	153	THR	0	0.011	-0.002	49.537	0.001	0.001	0.000	0.000	0.000	0.000
153	B	154	VAL	0	-0.022	0.003	52.223	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	155	ARG	1	0.900	0.944	55.941	0.028	0.028	0.000	0.000	0.000	0.000
155	B	156	GLU	-1	-0.860	-0.944	57.982	-0.023	-0.023	0.000	0.000	0.000	0.000
156	B	157	VAL	0	-0.039	-0.025	60.498	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	158	LEU	0	-0.025	-0.003	62.375	0.001	0.001	0.000	0.000	0.000	0.000
158	B	159	SER	0	0.027	0.017	64.523	0.000	0.000	0.000	0.000	0.000	0.000
159	B	160	ASP	-1	-0.766	-0.865	63.810	-0.014	-0.014	0.000	0.000	0.000	0.000
160	B	161	ARG	1	0.805	0.871	61.222	0.014	0.014	0.000	0.000	0.000	0.000
161	B	162	GLU	-1	-0.868	-0.956	61.037	-0.020	-0.020	0.000	0.000	0.000	0.000
162	B	163	LEU	0	-0.032	-0.005	56.301	0.000	0.000	0.000	0.000	0.000	0.000
163	B	164	HIS	0	0.037	0.040	58.920	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	165	LEU	0	-0.015	0.004	52.369	0.000	0.000	0.000	0.000	0.000	0.000
165	B	166	SER	0	0.017	-0.001	52.679	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	167	TRP	0	-0.039	-0.041	47.181	0.000	0.000	0.000	0.000	0.000	0.000
167	B	168	GLU	-1	-0.758	-0.844	42.138	-0.054	-0.054	0.000	0.000	0.000	0.000
168	B	169	VAL	0	0.000	-0.003	46.053	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	170	GLY	0	0.011	0.001	42.802	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	171	LYS	1	0.841	0.924	38.409	0.058	0.058	0.000	0.000	0.000	0.000
171	B	172	PRO	0	-0.016	0.011	40.418	0.004	0.004	0.000	0.000	0.000	0.000
172	B	173	ARG	1	0.975	0.986	43.430	0.046	0.046	0.000	0.000	0.000	0.000
173	B	174	PRO	0	0.013	0.023	43.873	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	175	PRO	0	-0.025	-0.017	44.627	0.002	0.002	0.000	0.000	0.000	0.000
175	B	176	LEU	0	-0.030	-0.003	47.729	0.001	0.001	0.000	0.000	0.000	0.000
176	B	177	ASN	0	0.029	-0.002	48.281	0.002	0.002	0.000	0.000	0.000	0.000
177	B	178	ARG	1	0.807	0.862	49.604	0.021	0.021	0.000	0.000	0.000	0.000
178	B	179	ASN	0	-0.011	0.004	45.824	0.003	0.003	0.000	0.000	0.000	0.000
179	B	180	TYR	0	-0.025	-0.018	42.597	0.000	0.000	0.000	0.000	0.000	0.000
180	B	181	VAL	0	0.011	0.004	46.162	0.000	0.000	0.000	0.000	0.000	0.000
181	B	182	PHE	0	-0.050	-0.033	45.885	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	183	THR	0	0.011	0.014	45.839	0.002	0.002	0.000	0.000	0.000	0.000
183	B	184	GLY	0	0.022	0.009	47.848	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	185	TYR	0	-0.010	-0.015	44.270	0.002	0.002	0.000	0.000	0.000	0.000
185	B	186	ARG	1	0.856	0.915	50.270	0.018	0.018	0.000	0.000	0.000	0.000
186	B	187	VAL	0	0.002	-0.016	50.907	0.000	0.000	0.000	0.000	0.000	0.000
187	B	188	THR	0	-0.074	-0.047	50.459	0.001	0.001	0.000	0.000	0.000	0.000
188	B	189	LYS	1	0.986	0.975	51.911	0.010	0.010	0.000	0.000	0.000	0.000
189	B	190	ASN	0	0.019	0.001	48.171	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	191	SER	0	0.038	0.032	45.493	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	192	LYS	1	0.915	0.987	43.277	0.027	0.027	0.000	0.000	0.000	0.000
192	B	193	VAL	0	0.014	0.014	47.810	0.001	0.001	0.000	0.000	0.000	0.000
193	B	194	GLN	0	0.026	0.011	44.913	0.000	0.000	0.000	0.000	0.000	0.000
194	B	195	ILE	0	-0.019	0.005	49.424	0.001	0.001	0.000	0.000	0.000	0.000
195	B	196	GLY	0	0.060	0.029	51.218	0.000	0.000	0.000	0.000	0.000	0.000
196	B	197	GLU	-1	-0.809	-0.891	46.218	-0.020	-0.020	0.000	0.000	0.000	0.000
197	B	198	TYR	0	-0.054	-0.027	50.221	0.001	0.001	0.000	0.000	0.000	0.000
198	B	199	THR	0	0.018	0.025	50.396	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	200	PHE	0	0.008	-0.006	50.690	0.001	0.001	0.000	0.000	0.000	0.000
200	B	201	GLU	-1	-0.766	-0.824	53.407	-0.025	-0.025	0.000	0.000	0.000	0.000
201	B	202	LYS	1	0.838	0.907	54.653	0.034	0.034	0.000	0.000	0.000	0.000
202	B	203	GLY	0	0.089	0.053	57.548	0.001	0.001	0.000	0.000	0.000	0.000
203	B	204	NME	0	-0.057	-0.017	60.599	0.001	0.001	0.000	0.000	0.000	0.000
204	B	207	ACE	0	0.012	-0.006	56.276	0.000	0.000	0.000	0.000	0.000	0.000
205	B	208	ALA	0	-0.016	-0.028	57.089	0.001	0.001	0.000	0.000	0.000	0.000
206	B	209	VAL	0	-0.092	-0.045	54.654	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	210	VAL	0	0.045	0.037	57.918	0.001	0.001	0.000	0.000	0.000	0.000
208	B	211	TYR	0	-0.021	-0.009	56.126	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	212	ARG	1	0.829	0.913	56.097	0.019	0.019	0.000	0.000	0.000	0.000
210	B	213	GLY	0	0.021	0.010	55.083	0.000	0.000	0.000	0.000	0.000	0.000
211	B	214	THR	0	-0.053	-0.028	52.052	0.001	0.001	0.000	0.000	0.000	0.000
212	B	215	THR	0	0.073	0.024	54.083	0.001	0.001	0.000	0.000	0.000	0.000
213	B	216	THR	0	-0.076	-0.021	56.812	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	217	TYR	0	0.045	0.004	55.874	0.001	0.001	0.000	0.000	0.000	0.000
215	B	218	LYS	1	0.928	0.967	60.249	0.010	0.010	0.000	0.000	0.000	0.000
216	B	219	LEU	0	-0.008	0.015	56.377	0.000	0.000	0.000	0.000	0.000	0.000
217	B	220	ASN	0	-0.013	0.001	57.574	0.001	0.001	0.000	0.000	0.000	0.000
218	B	221	VAL	0	0.050	0.002	57.821	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	222	GLY	0	-0.025	-0.008	54.971	0.001	0.001	0.000	0.000	0.000	0.000
220	B	223	ASP	-1	-0.782	-0.869	53.292	-0.020	-0.020	0.000	0.000	0.000	0.000
221	B	224	TYR	0	0.003	0.002	45.708	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	225	PHE	0	-0.036	-0.022	48.790	0.002	0.002	0.000	0.000	0.000	0.000
223	B	226	VAL	0	0.000	-0.017	42.099	-0.003	-0.003	0.000	0.000	0.000	0.000
224	B	227	LEU	0	0.016	0.015	41.935	0.003	0.003	0.000	0.000	0.000	0.000
225	B	228	THR	0	0.013	-0.008	41.264	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	229	SER	0	-0.020	-0.004	36.394	0.001	0.001	0.000	0.000	0.000	0.000
227	B	230	HIS	0	-0.013	0.001	37.171	0.001	0.001	0.000	0.000	0.000	0.000
228	B	231	THR	0	0.006	-0.011	31.503	-0.006	-0.006	0.000	0.000	0.000	0.000
229	B	232	VAL	0	-0.015	0.014	30.229	0.004	0.004	0.000	0.000	0.000	0.000
230	B	233	MET	0	0.044	0.020	30.045	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	234	PRO	0	0.017	0.020	26.292	-0.006	-0.006	0.000	0.000	0.000	0.000
232	B	235	LEU	0	-0.031	-0.006	27.695	0.004	0.004	0.000	0.000	0.000	0.000
233	B	236	SER	0	-0.042	-0.024	27.288	0.008	0.008	0.000	0.000	0.000	0.000
234	B	237	ALA	0	0.041	0.038	28.766	0.006	0.006	0.000	0.000	0.000	0.000
235	B	238	PRO	0	0.024	0.028	30.915	-0.006	-0.006	0.000	0.000	0.000	0.000
236	B	239	THR	0	-0.024	-0.028	31.797	-0.004	-0.004	0.000	0.000	0.000	0.000
237	B	240	LEU	0	-0.016	-0.005	34.411	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	241	VAL	0	0.021	0.027	34.863	0.004	0.004	0.000	0.000	0.000	0.000
239	B	242	PRO	0	0.031	0.007	34.150	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	243	GLN	0	0.025	-0.006	36.753	0.002	0.002	0.000	0.000	0.000	0.000
241	B	244	GLU	-1	-0.842	-0.876	39.996	0.049	0.049	0.000	0.000	0.000	0.000
242	B	245	HIS	0	-0.001	0.002	42.778	0.000	0.000	0.000	0.000	0.000	0.000
243	B	246	TYR	0	-0.066	-0.049	44.074	0.001	0.001	0.000	0.000	0.000	0.000
244	B	247	VAL	0	0.013	0.007	49.076	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	248	ARG	1	0.922	0.943	52.185	-0.032	-0.032	0.000	0.000	0.000	0.000
246	B	249	ILE	0	-0.007	-0.001	52.187	0.001	0.001	0.000	0.000	0.000	0.000
247	B	250	THR	0	-0.010	0.006	48.198	0.002	0.002	0.000	0.000	0.000	0.000
248	B	251	GLY	0	-0.023	-0.004	50.784	0.000	0.000	0.000	0.000	0.000	0.000
249	B	252	LEU	0	0.019	0.018	51.477	0.000	0.000	0.000	0.000	0.000	0.000
250	B	253	TYR	0	0.008	0.001	54.429	0.001	0.001	0.000	0.000	0.000	0.000
251	B	254	PRO	0	-0.012	0.003	58.050	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	255	THR	0	0.008	0.003	60.117	0.001	0.001	0.000	0.000	0.000	0.000
253	B	256	LEU	0	0.002	0.001	63.502	0.000	0.000	0.000	0.000	0.000	0.000
254	B	257	ASN	0	-0.030	-0.004	66.858	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	258	ILE	0	-0.010	-0.003	63.403	0.000	0.000	0.000	0.000	0.000	0.000
256	B	259	SER	0	0.026	0.015	66.795	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	260	ASP	-1	-0.879	-0.953	67.224	0.006	0.006	0.000	0.000	0.000	0.000
258	B	261	GLU	-1	-0.733	-0.830	66.439	0.004	0.004	0.000	0.000	0.000	0.000
259	B	262	PHE	0	-0.041	-0.017	61.840	0.000	0.000	0.000	0.000	0.000	0.000
260	B	263	SER	0	0.020	0.023	63.058	0.000	0.000	0.000	0.000	0.000	0.000
261	B	264	SER	0	0.023	0.018	63.542	0.001	0.001	0.000	0.000	0.000	0.000
262	B	265	ASN	0	-0.004	0.012	58.889	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	266	VAL	0	0.054	0.041	58.935	0.001	0.001	0.000	0.000	0.000	0.000
264	B	267	ALA	0	0.038	0.025	59.340	0.001	0.001	0.000	0.000	0.000	0.000
265	B	268	ASN	0	0.019	-0.017	55.515	0.002	0.002	0.000	0.000	0.000	0.000
266	B	269	TYR	0	0.023	-0.001	54.587	0.001	0.001	0.000	0.000	0.000	0.000
267	B	270	GLN	0	0.033	0.046	55.102	0.002	0.002	0.000	0.000	0.000	0.000
268	B	271	LYS	1	0.913	0.952	49.701	-0.011	-0.011	0.000	0.000	0.000	0.000
269	B	272	VAL	0	-0.007	0.005	50.278	0.001	0.001	0.000	0.000	0.000	0.000
270	B	273	GLY	0	0.045	0.027	49.898	0.002	0.002	0.000	0.000	0.000	0.000
271	B	274	MET	0	-0.050	-0.018	50.832	0.002	0.002	0.000	0.000	0.000	0.000
272	B	275	GLN	0	-0.003	-0.008	45.975	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	276	LYS	1	0.862	0.952	40.537	-0.045	-0.045	0.000	0.000	0.000	0.000
274	B	277	TYR	0	0.012	0.000	39.470	0.000	0.000	0.000	0.000	0.000	0.000
275	B	278	SER	0	-0.007	0.010	44.410	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	279	THR	0	-0.004	-0.011	44.185	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	280	LEU	0	0.002	-0.009	47.128	0.000	0.000	0.000	0.000	0.000	0.000
278	B	281	GLN	0	0.016	-0.022	50.035	0.000	0.000	0.000	0.000	0.000	0.000
279	B	282	GLY	0	-0.001	-0.020	51.287	0.001	0.001	0.000	0.000	0.000	0.000
280	B	283	PRO	0	-0.001	0.025	54.126	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	284	PRO	0	-0.010	0.006	55.462	0.001	0.001	0.000	0.000	0.000	0.000
282	B	285	GLY	0	0.062	0.038	57.782	0.000	0.000	0.000	0.000	0.000	0.000
283	B	286	THR	0	-0.041	-0.031	57.348	0.001	0.001	0.000	0.000	0.000	0.000
284	B	287	GLY	0	0.014	0.022	59.281	0.001	0.001	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.897	0.950	52.528	0.006	0.006	0.000	0.000	0.000	0.000
286	B	289	SER	0	0.062	0.023	55.685	0.001	0.001	0.000	0.000	0.000	0.000
287	B	290	HIS	0	-0.019	-0.020	56.821	0.001	0.001	0.000	0.000	0.000	0.000
288	B	291	PHE	0	0.008	0.004	53.362	0.001	0.001	0.000	0.000	0.000	0.000
289	B	292	ALA	0	0.040	0.021	53.759	0.001	0.001	0.000	0.000	0.000	0.000
290	B	293	ILE	0	-0.007	0.013	55.192	0.002	0.002	0.000	0.000	0.000	0.000
291	B	294	GLY	0	0.067	0.017	57.986	0.001	0.001	0.000	0.000	0.000	0.000
292	B	295	LEU	0	-0.041	-0.013	52.354	0.001	0.001	0.000	0.000	0.000	0.000
293	B	296	ALA	0	-0.006	-0.002	56.693	0.001	0.001	0.000	0.000	0.000	0.000
294	B	297	LEU	0	-0.036	-0.014	57.698	0.001	0.001	0.000	0.000	0.000	0.000
295	B	298	TYR	0	-0.031	-0.016	58.139	0.000	0.000	0.000	0.000	0.000	0.000
296	B	299	TYR	0	0.001	-0.029	54.860	0.001	0.001	0.000	0.000	0.000	0.000
297	B	300	PRO	0	0.057	0.056	57.496	0.001	0.001	0.000	0.000	0.000	0.000
298	B	301	SER	0	0.001	0.009	58.013	0.000	0.000	0.000	0.000	0.000	0.000
299	B	302	ALA	0	-0.062	-0.023	53.339	0.001	0.001	0.000	0.000	0.000	0.000
300	B	303	ARG	1	0.838	0.913	47.629	-0.028	-0.028	0.000	0.000	0.000	0.000
301	B	304	ILE	0	-0.033	-0.016	50.687	0.001	0.001	0.000	0.000	0.000	0.000
302	B	305	VAL	0	0.013	0.013	46.206	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	306	TYR	0	-0.033	-0.037	48.434	0.000	0.000	0.000	0.000	0.000	0.000
304	B	307	THR	0	-0.016	-0.031	44.054	0.000	0.000	0.000	0.000	0.000	0.000
305	B	308	ALA	0	0.031	0.008	46.120	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	309	CYS	0	-0.054	-0.012	42.179	0.002	0.002	0.000	0.000	0.000	0.000
307	B	310	SER	0	0.023	0.024	44.680	0.000	0.000	0.000	0.000	0.000	0.000
308	B	311	HIS	0	0.135	0.055	47.782	0.002	0.002	0.000	0.000	0.000	0.000
309	B	312	ALA	0	0.025	0.024	50.342	0.001	0.001	0.000	0.000	0.000	0.000
310	B	313	ALA	0	0.013	0.011	49.598	0.001	0.001	0.000	0.000	0.000	0.000
311	B	314	VAL	0	0.030	0.008	48.734	0.001	0.001	0.000	0.000	0.000	0.000
312	B	315	ASP	-1	-0.730	-0.856	51.699	0.002	0.002	0.000	0.000	0.000	0.000
313	B	316	ALA	0	0.013	0.023	54.962	0.001	0.001	0.000	0.000	0.000	0.000
314	B	317	LEU	0	-0.039	-0.023	51.287	0.001	0.001	0.000	0.000	0.000	0.000
315	B	318	CYS	0	-0.038	-0.010	54.583	0.001	0.001	0.000	0.000	0.000	0.000
316	B	319	GLU	-1	-0.780	-0.875	57.213	0.002	0.002	0.000	0.000	0.000	0.000
317	B	320	LYS	1	0.823	0.933	58.857	-0.002	-0.002	0.000	0.000	0.000	0.000
318	B	321	ALA	0	0.031	0.004	57.881	0.000	0.000	0.000	0.000	0.000	0.000
319	B	322	LEU	0	-0.022	0.004	60.011	0.001	0.001	0.000	0.000	0.000	0.000
320	B	323	LYS	1	0.859	0.942	62.757	-0.004	-0.004	0.000	0.000	0.000	0.000
321	B	324	TYR	0	-0.121	-0.098	62.595	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	325	LEU	0	-0.007	0.005	58.237	0.001	0.001	0.000	0.000	0.000	0.000
323	B	326	PRO	0	0.011	0.004	62.110	0.000	0.000	0.000	0.000	0.000	0.000
324	B	327	ILE	0	0.083	0.040	61.785	0.001	0.001	0.000	0.000	0.000	0.000
325	B	328	ASP	-1	-0.876	-0.926	60.965	0.014	0.014	0.000	0.000	0.000	0.000
326	B	329	LYS	1	0.862	0.915	59.070	-0.016	-0.016	0.000	0.000	0.000	0.000
327	B	330	CYS	0	-0.054	-0.015	56.697	0.001	0.001	0.000	0.000	0.000	0.000
328	B	331	SER	0	-0.052	-0.031	53.328	0.000	0.000	0.000	0.000	0.000	0.000
329	B	332	ARG	1	0.805	0.891	49.882	-0.003	-0.003	0.000	0.000	0.000	0.000
330	B	333	ILE	0	-0.020	-0.019	46.860	0.000	0.000	0.000	0.000	0.000	0.000
331	B	334	ILE	0	0.015	-0.003	49.495	-0.002	-0.002	0.000	0.000	0.000	0.000
332	B	335	PRO	0	-0.019	0.005	45.023	0.002	0.002	0.000	0.000	0.000	0.000
333	B	336	ALA	0	0.024	0.006	46.893	-0.001	-0.001	0.000	0.000	0.000	0.000
334	B	337	NME	0	0.001	0.006	44.434	-0.002	-0.002	0.000	0.000	0.000	0.000
335	B	339	ACE	0	-0.001	-0.010	50.071	0.000	0.000	0.000	0.000	0.000	0.000
336	B	340	VAL	0	-0.031	-0.034	49.331	-0.002	-0.002	0.000	0.000	0.000	0.000
337	B	341	GLU	-1	-0.972	-0.961	52.108	-0.003	-0.003	0.000	0.000	0.000	0.000
338	B	342	CYS	0	-0.065	-0.034	52.992	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	343	PHE	0	0.007	-0.013	55.121	0.000	0.000	0.000	0.000	0.000	0.000
340	B	344	ASP	-1	-0.896	-0.932	56.549	0.003	0.003	0.000	0.000	0.000	0.000
341	B	345	LYS	1	0.886	0.929	59.134	-0.001	-0.001	0.000	0.000	0.000	0.000
342	B	346	PHE	0	-0.040	-0.016	56.294	0.001	0.001	0.000	0.000	0.000	0.000
343	B	347	LYS	1	0.875	0.936	56.798	-0.016	-0.016	0.000	0.000	0.000	0.000
344	B	348	VAL	0	0.053	0.026	53.349	0.000	0.000	0.000	0.000	0.000	0.000
345	B	349	ASN	0	-0.077	-0.044	49.950	0.001	0.001	0.000	0.000	0.000	0.000
346	B	350	SER	0	0.002	-0.012	51.646	0.002	0.002	0.000	0.000	0.000	0.000
347	B	351	THR	0	0.056	-0.001	46.629	-0.001	-0.001	0.000	0.000	0.000	0.000
348	B	352	LEU	0	-0.020	-0.014	48.872	0.001	0.001	0.000	0.000	0.000	0.000
349	B	353	GLU	-1	-0.801	-0.846	51.897	0.019	0.019	0.000	0.000	0.000	0.000
350	B	354	GLN	0	-0.080	-0.054	53.104	0.000	0.000	0.000	0.000	0.000	0.000
351	B	355	TYR	0	0.033	0.008	53.625	0.001	0.001	0.000	0.000	0.000	0.000
352	B	356	VAL	0	-0.001	0.010	48.807	-0.001	-0.001	0.000	0.000	0.000	0.000
353	B	357	PHE	0	0.035	0.011	50.509	0.000	0.000	0.000	0.000	0.000	0.000
354	B	358	CYS	0	-0.004	0.003	45.467	0.000	0.000	0.000	0.000	0.000	0.000
355	B	359	THR	0	0.014	0.032	45.009	0.001	0.001	0.000	0.000	0.000	0.000
356	B	360	VAL	0	0.041	0.012	39.624	0.002	0.002	0.000	0.000	0.000	0.000
357	B	361	ASN	0	-0.023	-0.003	39.893	0.005	0.005	0.000	0.000	0.000	0.000
358	B	362	ALA	0	0.006	0.008	40.654	0.001	0.001	0.000	0.000	0.000	0.000
359	B	363	LEU	0	-0.005	0.002	41.268	0.002	0.002	0.000	0.000	0.000	0.000
360	B	364	PRO	0	-0.002	0.005	41.476	0.002	0.002	0.000	0.000	0.000	0.000
361	B	365	GLU	-1	-0.876	-0.923	36.907	0.048	0.048	0.000	0.000	0.000	0.000
362	B	366	THR	0	-0.017	-0.013	40.998	0.000	0.000	0.000	0.000	0.000	0.000
363	B	367	THR	0	-0.002	0.001	42.485	0.001	0.001	0.000	0.000	0.000	0.000
364	B	368	ALA	0	0.010	0.007	44.638	-0.002	-0.002	0.000	0.000	0.000	0.000
365	B	369	ASP	-1	-0.792	-0.866	46.788	0.032	0.032	0.000	0.000	0.000	0.000
366	B	370	ILE	0	-0.028	-0.034	48.285	0.000	0.000	0.000	0.000	0.000	0.000
367	B	371	VAL	0	0.029	0.029	43.763	0.000	0.000	0.000	0.000	0.000	0.000
368	B	372	VAL	0	-0.019	-0.005	46.871	-0.001	-0.001	0.000	0.000	0.000	0.000
369	B	373	PHE	0	0.018	0.003	40.643	-0.001	-0.001	0.000	0.000	0.000	0.000
370	B	374	ASP	-1	-0.762	-0.844	46.382	-0.001	-0.001	0.000	0.000	0.000	0.000
371	B	375	GLU	-1	-0.774	-0.838	47.311	-0.010	-0.010	0.000	0.000	0.000	0.000
372	B	376	ILE	0	0.021	0.002	42.491	-0.002	-0.002	0.000	0.000	0.000	0.000
373	B	377	SER	0	0.020	0.005	43.520	0.000	0.000	0.000	0.000	0.000	0.000
374	B	378	MET	0	-0.004	0.028	43.747	-0.003	-0.003	0.000	0.000	0.000	0.000
375	B	379	ALA	0	-0.014	0.011	40.731	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	380	THR	0	-0.012	-0.006	36.341	-0.003	-0.003	0.000	0.000	0.000	0.000
377	B	381	ASN	0	0.032	-0.022	32.849	0.008	0.008	0.000	0.000	0.000	0.000
378	B	382	TYR	0	-0.029	-0.024	31.056	0.006	0.006	0.000	0.000	0.000	0.000
379	B	383	ASP	-1	-0.761	-0.868	34.175	-0.005	-0.005	0.000	0.000	0.000	0.000
380	B	384	LEU	0	-0.076	-0.017	36.221	0.004	0.004	0.000	0.000	0.000	0.000
381	B	385	SER	0	0.011	0.004	31.753	0.004	0.004	0.000	0.000	0.000	0.000
382	B	386	VAL	0	0.014	0.005	34.355	0.006	0.006	0.000	0.000	0.000	0.000
383	B	387	VAL	0	0.001	0.000	36.015	0.004	0.004	0.000	0.000	0.000	0.000
384	B	388	ASN	0	-0.060	-0.024	35.533	0.003	0.003	0.000	0.000	0.000	0.000
385	B	389	ALA	0	-0.023	-0.001	33.526	0.005	0.005	0.000	0.000	0.000	0.000
386	B	390	ARG	1	0.787	0.884	35.340	-0.028	-0.028	0.000	0.000	0.000	0.000
387	B	391	LEU	0	0.016	0.004	38.655	0.001	0.001	0.000	0.000	0.000	0.000
388	B	392	ARG	1	0.974	1.016	39.181	-0.048	-0.048	0.000	0.000	0.000	0.000
389	B	393	ALA	0	0.009	-0.009	40.915	0.000	0.000	0.000	0.000	0.000	0.000
390	B	394	LYS	1	0.749	0.877	43.217	-0.031	-0.031	0.000	0.000	0.000	0.000
391	B	395	HIS	1	0.810	0.892	45.371	-0.027	-0.027	0.000	0.000	0.000	0.000
392	B	396	TYR	0	-0.003	-0.007	40.203	0.001	0.001	0.000	0.000	0.000	0.000
393	B	397	VAL	0	0.005	0.009	45.137	0.000	0.000	0.000	0.000	0.000	0.000
394	B	398	TYR	0	-0.005	-0.004	40.070	0.000	0.000	0.000	0.000	0.000	0.000
395	B	399	ILE	0	0.012	0.003	46.260	-0.001	-0.001	0.000	0.000	0.000	0.000
396	B	400	GLY	0	0.052	0.013	48.284	-0.001	-0.001	0.000	0.000	0.000	0.000
397	B	401	ASP	-1	-0.697	-0.814	48.847	-0.009	-0.009	0.000	0.000	0.000	0.000
398	B	402	PRO	0	0.009	0.017	45.457	-0.001	-0.001	0.000	0.000	0.000	0.000
399	B	403	ALA	0	0.043	0.029	47.117	-0.002	-0.002	0.000	0.000	0.000	0.000
400	B	404	GLN	0	-0.078	-0.054	49.403	-0.001	-0.001	0.000	0.000	0.000	0.000
401	B	405	LEU	0	0.008	0.014	47.941	-0.001	-0.001	0.000	0.000	0.000	0.000
402	B	406	PRO	0	0.013	0.025	42.522	0.003	0.003	0.000	0.000	0.000	0.000
403	B	407	ALA	0	0.044	0.011	41.290	0.000	0.000	0.000	0.000	0.000	0.000
404	B	408	PRO	0	-0.022	-0.013	42.182	-0.003	-0.003	0.000	0.000	0.000	0.000
405	B	409	ARG	1	0.815	0.921	37.278	0.032	0.032	0.000	0.000	0.000	0.000
406	B	410	THR	0	-0.018	-0.016	38.027	-0.002	-0.002	0.000	0.000	0.000	0.000
407	B	411	LEU	0	-0.009	0.002	33.085	-0.001	-0.001	0.000	0.000	0.000	0.000
408	B	412	LEU	0	-0.080	-0.015	37.065	-0.005	-0.005	0.000	0.000	0.000	0.000
409	B	413	THR	0	-0.028	-0.024	38.248	0.002	0.002	0.000	0.000	0.000	0.000
410	B	414	LYS	1	0.837	0.927	34.848	0.098	0.098	0.000	0.000	0.000	0.000
411	B	415	GLY	0	0.045	0.022	38.428	-0.002	-0.002	0.000	0.000	0.000	0.000
412	B	416	THR	0	-0.005	0.000	40.617	0.002	0.002	0.000	0.000	0.000	0.000
413	B	417	LEU	0	0.030	0.032	37.675	-0.002	-0.002	0.000	0.000	0.000	0.000
414	B	418	GLU	-1	-0.882	-0.949	40.786	-0.030	-0.030	0.000	0.000	0.000	0.000
415	B	419	PRO	0	0.036	0.010	41.268	0.000	0.000	0.000	0.000	0.000	0.000
416	B	420	GLU	-1	-0.860	-0.885	39.384	-0.026	-0.026	0.000	0.000	0.000	0.000
417	B	421	TYR	0	0.000	-0.023	35.830	0.001	0.001	0.000	0.000	0.000	0.000
418	B	422	PHE	0	-0.046	0.007	37.530	-0.002	-0.002	0.000	0.000	0.000	0.000
419	B	423	ASN	0	0.057	0.011	37.089	0.002	0.002	0.000	0.000	0.000	0.000
420	B	424	SER	0	0.054	-0.001	34.493	-0.002	-0.002	0.000	0.000	0.000	0.000
421	B	425	VAL	0	0.001	0.015	37.165	0.001	0.001	0.000	0.000	0.000	0.000
422	B	426	CYS	0	-0.095	-0.046	40.837	0.000	0.000	0.000	0.000	0.000	0.000
423	B	427	ARG	1	0.901	0.943	35.726	0.023	0.023	0.000	0.000	0.000	0.000
424	B	428	LEU	0	-0.006	0.015	38.748	0.000	0.000	0.000	0.000	0.000	0.000
425	B	429	MET	0	-0.056	-0.021	41.456	-0.001	-0.001	0.000	0.000	0.000	0.000
426	B	430	LYS	1	0.871	0.933	43.006	0.017	0.017	0.000	0.000	0.000	0.000
427	B	431	THR	0	-0.065	-0.035	39.467	0.000	0.000	0.000	0.000	0.000	0.000
428	B	432	ILE	0	-0.008	-0.003	41.773	0.000	0.000	0.000	0.000	0.000	0.000
429	B	433	GLY	0	0.048	0.040	44.504	0.002	0.002	0.000	0.000	0.000	0.000
430	B	434	PRO	0	-0.053	-0.032	46.540	0.002	0.002	0.000	0.000	0.000	0.000
431	B	435	ASP	-1	-0.747	-0.804	46.602	0.012	0.012	0.000	0.000	0.000	0.000
432	B	436	MET	0	-0.086	-0.020	49.525	0.001	0.001	0.000	0.000	0.000	0.000
433	B	437	PHE	0	0.035	0.022	52.084	-0.001	-0.001	0.000	0.000	0.000	0.000
434	B	438	LEU	0	-0.047	0.003	54.707	0.001	0.001	0.000	0.000	0.000	0.000
435	B	439	GLY	0	0.073	0.018	57.597	-0.001	-0.001	0.000	0.000	0.000	0.000
436	B	440	THR	0	-0.006	0.013	59.756	-0.001	-0.001	0.000	0.000	0.000	0.000
437	B	441	CYS	0	-0.045	-0.014	61.193	0.000	0.000	0.000	0.000	0.000	0.000
438	B	442	ARG	1	0.928	0.948	62.761	0.001	0.001	0.000	0.000	0.000	0.000
439	B	443	ARG	1	0.780	0.893	59.632	0.008	0.008	0.000	0.000	0.000	0.000
440	B	444	CYS	0	-0.066	-0.018	63.071	0.000	0.000	0.000	0.000	0.000	0.000
441	B	445	PRO	0	0.049	0.043	65.622	0.001	0.001	0.000	0.000	0.000	0.000
442	B	446	ALA	0	0.068	0.016	66.765	-0.001	-0.001	0.000	0.000	0.000	0.000
443	B	447	GLU	-1	-0.723	-0.843	66.699	-0.010	-0.010	0.000	0.000	0.000	0.000
444	B	448	ILE	0	-0.020	0.001	62.537	-0.001	-0.001	0.000	0.000	0.000	0.000
445	B	449	VAL	0	-0.019	-0.015	62.310	-0.001	-0.001	0.000	0.000	0.000	0.000
446	B	450	ASP	-1	-0.792	-0.893	62.022	-0.009	-0.009	0.000	0.000	0.000	0.000
447	B	451	THR	0	-0.046	-0.026	60.625	-0.001	-0.001	0.000	0.000	0.000	0.000
448	B	452	VAL	0	0.026	0.004	57.492	-0.001	-0.001	0.000	0.000	0.000	0.000
449	B	453	SER	0	-0.059	-0.037	57.413	0.000	0.000	0.000	0.000	0.000	0.000
450	B	454	ALA	0	-0.002	0.003	57.792	0.000	0.000	0.000	0.000	0.000	0.000
451	B	455	LEU	0	-0.078	-0.014	55.021	-0.001	-0.001	0.000	0.000	0.000	0.000
452	B	456	VAL	0	0.005	-0.006	52.361	-0.001	-0.001	0.000	0.000	0.000	0.000
453	B	457	TYR	0	-0.043	-0.039	52.653	0.000	0.000	0.000	0.000	0.000	0.000
454	B	458	ASP	-1	-0.813	-0.908	52.795	-0.010	-0.010	0.000	0.000	0.000	0.000
455	B	459	ASN	0	-0.017	-0.008	55.888	0.001	0.001	0.000	0.000	0.000	0.000
456	B	460	LYS	1	0.901	0.958	52.743	0.008	0.008	0.000	0.000	0.000	0.000
457	B	461	LEU	0	-0.060	-0.016	58.209	0.001	0.001	0.000	0.000	0.000	0.000
458	B	462	LYS	1	0.902	0.950	60.154	0.005	0.005	0.000	0.000	0.000	0.000
459	B	463	ALA	0	0.011	0.007	63.944	0.000	0.000	0.000	0.000	0.000	0.000
460	B	464	HIS	0	0.027	0.021	66.399	0.001	0.001	0.000	0.000	0.000	0.000
461	B	465	LYS	1	0.803	0.906	68.447	0.006	0.006	0.000	0.000	0.000	0.000
462	B	466	ASP	-1	-0.731	-0.812	70.328	-0.005	-0.005	0.000	0.000	0.000	0.000
463	B	467	LYS	1	0.875	0.945	69.584	0.009	0.009	0.000	0.000	0.000	0.000
464	B	468	SER	0	-0.050	-0.033	71.288	0.000	0.000	0.000	0.000	0.000	0.000
465	B	469	ALA	0	-0.042	-0.008	73.366	0.000	0.000	0.000	0.000	0.000	0.000
466	B	470	GLN	0	0.003	0.008	72.978	0.000	0.000	0.000	0.000	0.000	0.000
467	B	471	CYS	0	-0.024	0.016	68.268	0.000	0.000	0.000	0.000	0.000	0.000
468	B	472	PHE	0	0.031	0.016	69.433	0.000	0.000	0.000	0.000	0.000	0.000
469	B	473	LYS	1	0.806	0.905	65.968	0.017	0.017	0.000	0.000	0.000	0.000
470	B	474	MET	0	0.004	0.011	67.345	0.000	0.000	0.000	0.000	0.000	0.000
471	B	475	PHE	0	-0.003	0.009	62.624	-0.001	-0.001	0.000	0.000	0.000	0.000
472	B	476	TYR	0	0.062	0.015	65.621	0.000	0.000	0.000	0.000	0.000	0.000
473	B	477	LYS	1	0.860	0.932	60.604	0.029	0.029	0.000	0.000	0.000	0.000
474	B	478	GLY	0	0.024	0.035	63.236	-0.001	-0.001	0.000	0.000	0.000	0.000
475	B	479	VAL	0	0.013	-0.002	63.448	-0.001	-0.001	0.000	0.000	0.000	0.000
476	B	480	ILE	0	0.016	0.029	57.043	0.001	0.001	0.000	0.000	0.000	0.000
477	B	481	THR	0	-0.042	-0.014	59.369	-0.001	-0.001	0.000	0.000	0.000	0.000
478	B	482	HIS	0	0.037	0.009	53.939	0.001	0.001	0.000	0.000	0.000	0.000
479	B	483	ASP	-1	-0.747	-0.824	54.314	-0.034	-0.034	0.000	0.000	0.000	0.000
480	B	484	VAL	0	-0.005	-0.018	50.591	-0.001	-0.001	0.000	0.000	0.000	0.000
481	B	485	SER	0	-0.020	-0.002	48.621	-0.002	-0.002	0.000	0.000	0.000	0.000
482	B	486	SER	0	-0.039	-0.019	50.265	0.001	0.001	0.000	0.000	0.000	0.000
483	B	487	ALA	0	0.052	0.037	53.148	-0.001	-0.001	0.000	0.000	0.000	0.000
484	B	488	ILE	0	-0.050	-0.031	56.090	0.002	0.002	0.000	0.000	0.000	0.000
485	B	489	ASN	0	-0.014	-0.040	59.871	0.000	0.000	0.000	0.000	0.000	0.000
486	B	490	ARG	1	0.979	0.976	62.532	0.027	0.027	0.000	0.000	0.000	0.000
487	B	491	PRO	0	0.008	0.016	65.508	0.001	0.001	0.000	0.000	0.000	0.000
488	B	492	GLN	0	0.048	0.017	61.998	0.001	0.001	0.000	0.000	0.000	0.000
489	B	493	ILE	0	-0.016	0.006	63.723	0.001	0.001	0.000	0.000	0.000	0.000
490	B	494	GLY	0	-0.037	-0.024	67.477	0.001	0.001	0.000	0.000	0.000	0.000
491	B	495	VAL	0	0.053	0.022	69.491	0.001	0.001	0.000	0.000	0.000	0.000
492	B	496	VAL	0	0.000	0.008	67.399	0.001	0.001	0.000	0.000	0.000	0.000
493	B	497	ARG	1	0.953	0.966	70.703	0.019	0.019	0.000	0.000	0.000	0.000
494	B	498	GLU	-1	-0.845	-0.904	73.127	-0.014	-0.014	0.000	0.000	0.000	0.000
495	B	499	PHE	0	-0.001	0.002	72.816	0.001	0.001	0.000	0.000	0.000	0.000
496	B	500	LEU	0	0.021	0.004	71.411	0.001	0.001	0.000	0.000	0.000	0.000
497	B	501	THR	0	-0.051	-0.021	75.466	0.001	0.001	0.000	0.000	0.000	0.000
498	B	502	ARG	1	0.926	0.955	76.078	0.015	0.015	0.000	0.000	0.000	0.000
499	B	503	ASN	0	-0.053	-0.011	76.189	0.001	0.001	0.000	0.000	0.000	0.000
500	B	504	PRO	0	0.035	0.007	76.821	0.000	0.000	0.000	0.000	0.000	0.000
501	B	505	ALA	0	0.027	0.016	77.433	0.000	0.000	0.000	0.000	0.000	0.000
502	B	506	TRP	0	-0.028	-0.035	69.621	0.000	0.000	0.000	0.000	0.000	0.000
503	B	507	ARG	1	0.902	0.954	72.319	0.012	0.012	0.000	0.000	0.000	0.000
504	B	508	LYS	1	0.884	0.980	72.159	0.009	0.009	0.000	0.000	0.000	0.000
505	B	509	ALA	0	-0.005	0.003	68.572	0.000	0.000	0.000	0.000	0.000	0.000
506	B	510	VAL	0	0.000	0.005	62.826	0.000	0.000	0.000	0.000	0.000	0.000
507	B	511	PHE	0	-0.004	-0.013	61.846	0.000	0.000	0.000	0.000	0.000	0.000
508	B	512	ILE	0	0.000	-0.016	58.546	0.000	0.000	0.000	0.000	0.000	0.000
509	B	513	SER	0	0.006	-0.015	58.747	-0.001	-0.001	0.000	0.000	0.000	0.000
510	B	514	PRO	0	-0.014	-0.010	53.750	0.000	0.000	0.000	0.000	0.000	0.000
511	B	515	TYR	0	0.031	0.024	52.017	-0.002	-0.002	0.000	0.000	0.000	0.000
512	B	516	ASN	0	0.007	-0.012	53.592	0.000	0.000	0.000	0.000	0.000	0.000
513	B	517	SER	0	-0.040	-0.047	55.823	0.001	0.001	0.000	0.000	0.000	0.000
514	B	518	GLN	0	0.062	0.033	57.659	0.000	0.000	0.000	0.000	0.000	0.000
515	B	519	ASN	0	-0.024	0.000	58.340	0.001	0.001	0.000	0.000	0.000	0.000
516	B	520	ALA	0	0.023	0.018	59.527	0.001	0.001	0.000	0.000	0.000	0.000
517	B	521	VAL	0	-0.046	-0.030	61.413	0.001	0.001	0.000	0.000	0.000	0.000
518	B	522	ALA	0	0.034	0.008	63.573	0.001	0.001	0.000	0.000	0.000	0.000
519	B	523	SER	0	-0.020	0.010	63.890	0.001	0.001	0.000	0.000	0.000	0.000
520	B	524	LYS	1	0.940	0.973	64.508	0.022	0.022	0.000	0.000	0.000	0.000
521	B	525	ILE	0	-0.044	-0.020	67.812	0.000	0.000	0.000	0.000	0.000	0.000
522	B	526	LEU	0	-0.056	-0.028	67.397	0.001	0.001	0.000	0.000	0.000	0.000
523	B	527	GLY	0	0.009	0.019	69.372	0.001	0.001	0.000	0.000	0.000	0.000
524	B	528	LEU	0	-0.035	0.003	67.362	0.001	0.001	0.000	0.000	0.000	0.000
525	B	529	PRO	0	0.017	0.032	64.807	-0.001	-0.001	0.000	0.000	0.000	0.000
526	B	530	THR	0	0.001	0.002	61.203	-0.001	-0.001	0.000	0.000	0.000	0.000
527	B	531	GLN	0	-0.008	0.012	57.867	0.000	0.000	0.000	0.000	0.000	0.000
528	B	532	THR	0	0.013	0.009	53.049	0.000	0.000	0.000	0.000	0.000	0.000
529	B	533	VAL	0	0.040	0.021	53.862	0.001	0.001	0.000	0.000	0.000	0.000
530	B	534	ASP	-1	-0.747	-0.817	49.163	-0.025	-0.025	0.000	0.000	0.000	0.000
531	B	535	SER	0	-0.021	-0.018	52.028	0.001	0.001	0.000	0.000	0.000	0.000
532	B	536	SER	0	-0.024	-0.008	54.028	0.002	0.002	0.000	0.000	0.000	0.000
533	B	537	GLN	0	0.052	0.015	49.069	0.001	0.001	0.000	0.000	0.000	0.000
534	B	538	GLY	0	-0.002	0.005	54.478	0.000	0.000	0.000	0.000	0.000	0.000
535	B	539	SER	0	-0.030	-0.021	55.987	0.002	0.002	0.000	0.000	0.000	0.000
536	B	540	GLU	-1	-0.849	-0.911	59.365	-0.006	-0.006	0.000	0.000	0.000	0.000
537	B	541	TYR	0	0.074	0.021	60.652	0.000	0.000	0.000	0.000	0.000	0.000
538	B	542	ASP	-1	-0.786	-0.848	65.735	-0.007	-0.007	0.000	0.000	0.000	0.000
539	B	543	TYR	0	-0.003	-0.019	68.852	0.000	0.000	0.000	0.000	0.000	0.000
540	B	544	VAL	0	0.014	0.023	62.717	0.000	0.000	0.000	0.000	0.000	0.000
541	B	545	ILE	0	0.031	0.008	65.746	0.000	0.000	0.000	0.000	0.000	0.000
542	B	546	PHE	0	0.024	0.000	57.548	-0.001	-0.001	0.000	0.000	0.000	0.000
543	B	547	THR	0	0.025	0.026	61.433	0.000	0.000	0.000	0.000	0.000	0.000
544	B	548	GLN	0	0.091	0.041	56.286	0.000	0.000	0.000	0.000	0.000	0.000
545	B	549	THR	0	-0.049	-0.024	57.750	-0.001	-0.001	0.000	0.000	0.000	0.000
546	B	550	THR	0	0.006	-0.008	54.780	-0.001	-0.001	0.000	0.000	0.000	0.000
547	B	551	GLU	-1	-0.787	-0.834	55.846	-0.030	-0.030	0.000	0.000	0.000	0.000
548	B	552	THR	0	-0.005	0.008	50.590	0.000	0.000	0.000	0.000	0.000	0.000
549	B	553	ALA	0	0.121	0.058	47.190	0.002	0.002	0.000	0.000	0.000	0.000
550	B	554	HIS	0	-0.007	0.015	48.758	0.000	0.000	0.000	0.000	0.000	0.000
551	B	555	SER	0	-0.004	-0.026	49.760	0.001	0.001	0.000	0.000	0.000	0.000
552	B	556	CYS	0	-0.045	0.015	52.235	0.003	0.003	0.000	0.000	0.000	0.000
553	B	557	ASN	0	0.008	0.025	46.692	0.003	0.003	0.000	0.000	0.000	0.000
554	B	558	VAL	0	0.081	0.023	49.820	0.002	0.002	0.000	0.000	0.000	0.000
555	B	559	ASN	0	0.008	0.011	47.559	0.001	0.001	0.000	0.000	0.000	0.000
556	B	560	ARG	1	0.762	0.864	47.632	0.032	0.032	0.000	0.000	0.000	0.000
557	B	561	PHE	0	0.069	0.018	52.399	0.002	0.002	0.000	0.000	0.000	0.000
558	B	562	ASN	0	0.008	-0.024	53.039	0.002	0.002	0.000	0.000	0.000	0.000
559	B	563	VAL	0	-0.030	0.012	52.451	0.002	0.002	0.000	0.000	0.000	0.000
560	B	564	ALA	0	-0.033	-0.006	55.597	0.001	0.001	0.000	0.000	0.000	0.000
561	B	565	ILE	0	0.016	-0.011	58.038	0.001	0.001	0.000	0.000	0.000	0.000
562	B	566	THR	0	-0.006	-0.018	57.785	0.001	0.001	0.000	0.000	0.000	0.000
563	B	567	ARG	1	0.815	0.905	56.165	0.014	0.014	0.000	0.000	0.000	0.000
564	B	568	ALA	0	0.030	0.024	61.335	0.001	0.001	0.000	0.000	0.000	0.000
565	B	569	LYS	1	0.813	0.902	65.068	0.007	0.007	0.000	0.000	0.000	0.000
566	B	570	VAL	0	-0.038	-0.016	67.468	0.001	0.001	0.000	0.000	0.000	0.000
567	B	571	GLY	0	0.059	0.036	69.792	0.000	0.000	0.000	0.000	0.000	0.000
568	B	572	ILE	0	-0.025	-0.024	63.164	0.000	0.000	0.000	0.000	0.000	0.000
569	B	573	LEU	0	0.002	0.015	67.446	0.000	0.000	0.000	0.000	0.000	0.000
570	B	574	CYS	0	-0.033	0.000	63.469	-0.001	-0.001	0.000	0.000	0.000	0.000
571	B	575	ILE	0	0.004	0.002	64.803	0.000	0.000	0.000	0.000	0.000	0.000
572	B	576	MET	0	-0.046	-0.013	59.284	-0.001	-0.001	0.000	0.000	0.000	0.000
573	B	577	SER	0	0.032	-0.001	59.097	0.000	0.000	0.000	0.000	0.000	0.000
574	B	578	ASP	-1	-0.733	-0.830	56.943	-0.029	-0.029	0.000	0.000	0.000	0.000
575	B	579	ARG	1	0.830	0.896	59.262	0.024	0.024	0.000	0.000	0.000	0.000
576	B	580	ASP	-1	-0.772	-0.831	55.633	-0.025	-0.025	0.000	0.000	0.000	0.000
577	B	581	LEU	0	0.012	-0.014	55.014	0.001	0.001	0.000	0.000	0.000	0.000
578	B	582	TYR	0	-0.011	-0.007	59.120	0.002	0.002	0.000	0.000	0.000	0.000
579	B	583	ASP	-1	-0.767	-0.857	62.337	-0.020	-0.020	0.000	0.000	0.000	0.000
580	B	584	LYS	1	0.801	0.891	55.492	0.025	0.025	0.000	0.000	0.000	0.000
581	B	585	LEU	0	-0.052	-0.006	61.778	0.001	0.001	0.000	0.000	0.000	0.000
582	B	586	GLN	0	0.000	0.017	63.392	0.001	0.001	0.000	0.000	0.000	0.000
583	B	587	PHE	0	-0.005	-0.023	64.082	0.001	0.001	0.000	0.000	0.000	0.000
584	B	588	THR	0	0.055	0.036	68.905	0.000	0.000	0.000	0.000	0.000	0.000
585	B	589	SER	0	0.007	0.000	70.688	0.000	0.000	0.000	0.000	0.000	0.000
586	B	590	LEU	0	-0.066	-0.038	71.819	0.001	0.001	0.000	0.000	0.000	0.000
587	B	591	GLU	-1	-0.849	-0.914	72.777	-0.018	-0.018	0.000	0.000	0.000	0.000
588	B	592	ILE	0	-0.117	-0.075	70.697	0.000	0.000	0.000	0.000	0.000	0.000
589	B	593	PRO	-1	-0.918	-0.954	74.312	-0.017	-0.017	0.000	0.000	0.000	0.000
590	B	803	HOH	0	0.007	-0.004	45.987	0.000	0.000	0.000	0.000	0.000	0.000
591	B	804	HOH	0	-0.017	-0.020	50.003	-0.001	-0.001	0.000	0.000	0.000	0.000
592	B	805	HOH	0	-0.043	-0.047	13.302	0.025	0.025	0.000	0.000	0.000	0.000
593	B	806	HOH	0	-0.005	-0.014	31.679	0.001	0.001	0.000	0.000	0.000	0.000
594	B	808	HOH	0	-0.026	-0.038	12.028	-0.024	-0.024	0.000	0.000	0.000	0.000
595	B	809	HOH	0	0.025	0.009	31.987	0.003	0.003	0.000	0.000	0.000	0.000
596	B	811	HOH	0	-0.026	-0.029	66.390	0.000	0.000	0.000	0.000	0.000	0.000
597	B	812	HOH	0	-0.017	-0.030	42.934	0.001	0.001	0.000	0.000	0.000	0.000
598	B	814	HOH	0	-0.059	-0.055	32.567	0.003	0.003	0.000	0.000	0.000	0.000
599	B	817	HOH	0	-0.026	-0.045	52.256	0.001	0.001	0.000	0.000	0.000	0.000
600	B	819	HOH	0	-0.021	-0.038	36.024	0.000	0.000	0.000	0.000	0.000	0.000
601	B	820	HOH	0	-0.026	-0.029	64.431	0.000	0.000	0.000	0.000	0.000	0.000
602	B	821	HOH	0	-0.054	-0.047	53.549	0.000	0.000	0.000	0.000	0.000	0.000
603	B	822	HOH	0	-0.040	-0.036	69.739	0.000	0.000	0.000	0.000	0.000	0.000
604	B	824	HOH	0	-0.005	-0.022	59.388	0.001	0.001	0.000	0.000	0.000	0.000
605	B	825	HOH	0	0.022	0.000	49.826	-0.001	-0.001	0.000	0.000	0.000	0.000
606	B	827	HOH	0	0.013	-0.001	53.349	0.000	0.000	0.000	0.000	0.000	0.000
607	B	828	HOH	0	-0.027	-0.019	47.218	-0.001	-0.001	0.000	0.000	0.000	0.000
608	B	829	HOH	0	0.013	-0.005	55.910	0.000	0.000	0.000	0.000	0.000	0.000
609	B	830	HOH	0	0.013	-0.011	47.136	-0.001	-0.001	0.000	0.000	0.000	0.000
610	B	831	HOH	0	-0.005	-0.029	56.607	0.000	0.000	0.000	0.000	0.000	0.000
611	B	834	HOH	0	-0.041	-0.036	35.226	0.002	0.002	0.000	0.000	0.000	0.000
612	B	835	HOH	0	-0.009	-0.014	44.766	0.001	0.001	0.000	0.000	0.000	0.000
613	B	836	HOH	0	-0.014	-0.011	38.162	0.000	0.000	0.000	0.000	0.000	0.000
614	B	838	HOH	0	-0.036	-0.025	45.509	0.000	0.000	0.000	0.000	0.000	0.000
615	B	841	HOH	0	0.000	-0.003	54.120	0.000	0.000	0.000	0.000	0.000	0.000
616	B	842	HOH	0	0.003	-0.007	60.806	-0.001	-0.001	0.000	0.000	0.000	0.000
617	B	843	HOH	0	-0.015	-0.022	55.792	0.000	0.000	0.000	0.000	0.000	0.000
618	B	844	HOH	0	-0.014	-0.027	37.804	0.001	0.001	0.000	0.000	0.000	0.000
619	B	845	HOH	0	-0.003	-0.024	41.031	-0.002	-0.002	0.000	0.000	0.000	0.000
620	B	846	HOH	0	-0.019	-0.020	32.687	0.001	0.001	0.000	0.000	0.000	0.000
621	B	848	HOH	0	-0.002	-0.013	20.091	0.005	0.005	0.000	0.000	0.000	0.000
622	B	849	HOH	0	-0.036	-0.031	54.444	0.000	0.000	0.000	0.000	0.000	0.000
623	B	851	HOH	0	-0.023	-0.029	66.170	0.000	0.000	0.000	0.000	0.000	0.000
624	B	852	HOH	0	-0.023	-0.025	40.513	-0.001	-0.001	0.000	0.000	0.000	0.000
625	B	853	HOH	0	-0.030	-0.033	45.067	0.001	0.001	0.000	0.000	0.000	0.000
626	B	854	HOH	0	-0.036	-0.035	53.659	0.001	0.001	0.000	0.000	0.000	0.000
627	B	856	HOH	0	-0.030	-0.027	44.336	0.001	0.001	0.000	0.000	0.000	0.000
628	B	857	HOH	0	-0.073	-0.051	52.969	-0.001	-0.001	0.000	0.000	0.000	0.000
629	B	858	HOH	0	-0.008	-0.021	68.353	0.000	0.000	0.000	0.000	0.000	0.000
630	B	859	HOH	0	-0.015	-0.006	42.149	-0.001	-0.001	0.000	0.000	0.000	0.000
631	B	860	HOH	0	0.006	-0.001	53.679	0.000	0.000	0.000	0.000	0.000	0.000
632	B	862	HOH	0	0.003	-0.010	39.503	0.001	0.001	0.000	0.000	0.000	0.000
633	B	863	HOH	0	-0.022	-0.024	44.133	0.001	0.001	0.000	0.000	0.000	0.000
634	B	864	HOH	0	-0.016	-0.016	50.555	0.000	0.000	0.000	0.000	0.000	0.000
635	B	865	HOH	0	0.038	0.017	58.871	0.000	0.000	0.000	0.000	0.000	0.000
636	B	870	HOH	0	-0.003	-0.026	38.828	0.001	0.001	0.000	0.000	0.000	0.000
637	B	872	HOH	0	-0.024	-0.017	55.628	0.000	0.000	0.000	0.000	0.000	0.000
638	B	873	HOH	0	0.004	-0.006	37.184	0.000	0.000	0.000	0.000	0.000	0.000
639	B	875	HOH	0	-0.049	-0.038	65.019	0.000	0.000	0.000	0.000	0.000	0.000
640	B	876	HOH	0	-0.068	-0.058	63.376	0.000	0.000	0.000	0.000	0.000	0.000
641	B	878	HOH	0	-0.009	-0.014	69.287	0.000	0.000	0.000	0.000	0.000	0.000
642	B	879	HOH	0	0.005	-0.008	48.343	0.001	0.001	0.000	0.000	0.000	0.000
643	B	881	HOH	0	0.013	0.006	61.843	0.001	0.001	0.000	0.000	0.000	0.000
644	B	882	HOH	0	-0.007	-0.024	36.646	0.001	0.001	0.000	0.000	0.000	0.000
645	B	883	HOH	0	-0.015	-0.007	58.527	0.000	0.000	0.000	0.000	0.000	0.000
646	B	884	HOH	0	0.003	-0.002	72.200	0.000	0.000	0.000	0.000	0.000	0.000
647	B	890	HOH	0	-0.035	-0.023	30.585	0.000	0.000	0.000	0.000	0.000	0.000
648	B	892	HOH	0	-0.016	-0.019	35.352	0.001	0.001	0.000	0.000	0.000	0.000
649	B	893	HOH	0	0.026	0.019	53.503	0.000	0.000	0.000	0.000	0.000	0.000
650	B	894	HOH	0	-0.042	-0.040	41.397	0.000	0.000	0.000	0.000	0.000	0.000
651	B	895	HOH	0	-0.044	-0.048	74.355	0.000	0.000	0.000	0.000	0.000	0.000
652	B	896	HOH	0	0.001	-0.003	48.889	0.000	0.000	0.000	0.000	0.000	0.000
653	B	899	HOH	0	0.005	0.002	75.041	0.000	0.000	0.000	0.000	0.000	0.000
654	B	901	HOH	0	-0.016	-0.020	56.976	0.000	0.000	0.000	0.000	0.000	0.000
655	B	903	HOH	0	-0.012	-0.026	51.879	-0.001	-0.001	0.000	0.000	0.000	0.000
656	B	904	HOH	0	-0.015	-0.025	59.562	0.000	0.000	0.000	0.000	0.000	0.000
657	B	905	HOH	0	-0.006	-0.017	46.009	0.000	0.000	0.000	0.000	0.000	0.000
658	B	906	HOH	0	0.015	-0.005	45.962	0.000	0.000	0.000	0.000	0.000	0.000
659	B	907	HOH	0	-0.021	-0.026	70.702	0.000	0.000	0.000	0.000	0.000	0.000
660	B	908	HOH	0	0.012	0.001	22.672	0.004	0.004	0.000	0.000	0.000	0.000
661	B	910	HOH	0	-0.012	-0.004	50.644	0.000	0.000	0.000	0.000	0.000	0.000
662	B	911	HOH	0	-0.014	-0.026	63.076	0.000	0.000	0.000	0.000	0.000	0.000
663	B	913	HOH	0	-0.041	-0.030	56.557	0.000	0.000	0.000	0.000	0.000	0.000
664	B	914	HOH	0	-0.029	-0.042	24.659	0.005	0.005	0.000	0.000	0.000	0.000
665	B	915	HOH	0	0.035	0.019	47.899	0.000	0.000	0.000	0.000	0.000	0.000
666	B	916	HOH	0	-0.013	-0.017	28.118	-0.003	-0.003	0.000	0.000	0.000	0.000
667	B	919	HOH	0	-0.002	-0.012	46.620	0.001	0.001	0.000	0.000	0.000	0.000
668	B	920	HOH	0	-0.022	-0.035	53.008	0.000	0.000	0.000	0.000	0.000	0.000
669	B	923	HOH	0	-0.017	-0.020	65.483	0.000	0.000	0.000	0.000	0.000	0.000
670	B	924	HOH	0	-0.038	-0.034	47.139	0.000	0.000	0.000	0.000	0.000	0.000
671	B	926	HOH	0	0.000	-0.004	49.360	0.001	0.001	0.000	0.000	0.000	0.000
672	B	927	HOH	0	0.014	0.004	44.458	0.000	0.000	0.000	0.000	0.000	0.000
673	B	931	HOH	0	-0.020	-0.020	59.542	0.000	0.000	0.000	0.000	0.000	0.000
674	B	932	HOH	0	-0.001	-0.013	51.827	0.001	0.001	0.000	0.000	0.000	0.000
675	B	935	HOH	0	0.011	-0.004	47.637	0.001	0.001	0.000	0.000	0.000	0.000
676	B	936	HOH	0	-0.038	-0.027	63.221	0.000	0.000	0.000	0.000	0.000	0.000
677	B	939	HOH	0	0.012	0.009	46.091	0.001	0.001	0.000	0.000	0.000	0.000
678	B	940	HOH	0	-0.047	-0.031	62.434	0.000	0.000	0.000	0.000	0.000	0.000
679	B	942	HOH	0	0.011	0.003	55.597	0.000	0.000	0.000	0.000	0.000	0.000
680	B	943	HOH	0	0.012	0.003	75.438	0.000	0.000	0.000	0.000	0.000	0.000
681	B	944	HOH	0	-0.050	-0.042	63.985	0.000	0.000	0.000	0.000	0.000	0.000
682	B	945	HOH	0	-0.035	-0.031	54.513	-0.001	-0.001	0.000	0.000	0.000	0.000
683	B	947	HOH	0	-0.031	-0.032	52.935	0.000	0.000	0.000	0.000	0.000	0.000
684	B	948	HOH	0	-0.009	-0.019	22.841	0.002	0.002	0.000	0.000	0.000	0.000
685	B	950	HOH	0	-0.047	-0.047	27.881	-0.004	-0.004	0.000	0.000	0.000	0.000
686	B	951	HOH	0	0.024	0.005	24.831	0.001	0.001	0.000	0.000	0.000	0.000
687	B	952	HOH	0	-0.056	-0.050	72.334	0.000	0.000	0.000	0.000	0.000	0.000
688	B	953	HOH	0	-0.045	-0.032	56.837	0.000	0.000	0.000	0.000	0.000	0.000
689	B	956	HOH	0	-0.015	-0.025	59.138	-0.001	-0.001	0.000	0.000	0.000	0.000
690	B	957	HOH	0	0.028	0.015	35.191	0.001	0.001	0.000	0.000	0.000	0.000
691	B	958	HOH	0	0.004	-0.001	17.566	-0.007	-0.007	0.000	0.000	0.000	0.000
692	B	962	HOH	0	-0.025	-0.028	40.160	0.002	0.002	0.000	0.000	0.000	0.000
693	B	964	HOH	0	0.006	-0.004	50.692	0.001	0.001	0.000	0.000	0.000	0.000
694	B	965	HOH	0	-0.020	-0.013	62.705	0.000	0.000	0.000	0.000	0.000	0.000
695	B	967	HOH	0	-0.033	-0.021	46.411	-0.001	-0.001	0.000	0.000	0.000	0.000
696	B	969	HOH	0	-0.008	-0.013	42.339	0.001	0.001	0.000	0.000	0.000	0.000
697	B	971	HOH	0	0.001	-0.010	72.056	0.000	0.000	0.000	0.000	0.000	0.000
698	B	972	HOH	0	0.015	0.006	71.127	0.000	0.000	0.000	0.000	0.000	0.000
699	B	973	HOH	0	-0.026	-0.013	38.871	0.001	0.001	0.000	0.000	0.000	0.000
700	B	974	HOH	0	-0.001	-0.005	51.224	0.001	0.001	0.000	0.000	0.000	0.000
701	B	976	HOH	0	0.003	-0.006	42.610	0.001	0.001	0.000	0.000	0.000	0.000
703	B	978	HOH	0	0.009	-0.007	56.152	0.000	0.000	0.000	0.000	0.000	0.000
704	B	980	HOH	0	-0.004	-0.018	68.955	0.000	0.000	0.000	0.000	0.000	0.000
705	B	981	HOH	0	-0.035	-0.028	33.549	0.003	0.003	0.000	0.000	0.000	0.000
706	B	983	HOH	0	-0.047	-0.049	74.167	0.000	0.000	0.000	0.000	0.000	0.000
707	B	984	HOH	0	-0.002	-0.008	13.858	0.040	0.040	0.000	0.000	0.000	0.000
708	B	985	HOH	0	-0.046	-0.019	47.829	0.001	0.001	0.000	0.000	0.000	0.000
709	B	988	HOH	0	0.022	0.018	52.258	0.000	0.000	0.000	0.000	0.000	0.000
710	B	989	HOH	0	-0.021	-0.019	36.220	0.001	0.001	0.000	0.000	0.000	0.000
711	B	991	HOH	0	0.030	0.017	20.680	-0.017	-0.017	0.000	0.000	0.000	0.000
712	B	997	HOH	0	0.007	-0.007	57.062	0.001	0.001	0.000	0.000	0.000	0.000
713	B	998	HOH	0	-0.021	-0.019	46.362	0.000	0.000	0.000	0.000	0.000	0.000
714	B	1000	HOH	0	-0.003	-0.005	57.541	0.000	0.000	0.000	0.000	0.000	0.000
715	B	1002	HOH	0	-0.015	-0.020	21.843	-0.002	-0.002	0.000	0.000	0.000	0.000
716	B	1004	HOH	0	-0.020	-0.020	52.079	-0.001	-0.001	0.000	0.000	0.000	0.000
717	B	1005	HOH	0	0.053	0.033	52.307	0.000	0.000	0.000	0.000	0.000	0.000
718	B	1006	HOH	0	-0.016	-0.016	58.714	0.000	0.000	0.000	0.000	0.000	0.000
719	B	1007	HOH	0	0.005	-0.002	60.792	0.000	0.000	0.000	0.000	0.000	0.000
720	B	1008	HOH	0	-0.001	-0.003	52.535	0.000	0.000	0.000	0.000	0.000	0.000
721	B	1009	HOH	0	-0.026	-0.020	22.152	-0.009	-0.009	0.000	0.000	0.000	0.000
722	B	1011	HOH	0	0.007	-0.001	42.922	0.001	0.001	0.000	0.000	0.000	0.000
723	B	1013	HOH	0	0.009	0.003	57.527	0.000	0.000	0.000	0.000	0.000	0.000
724	B	1014	HOH	0	0.024	-0.001	32.683	0.000	0.000	0.000	0.000	0.000	0.000
725	B	1019	HOH	0	-0.006	-0.010	31.445	0.001	0.001	0.000	0.000	0.000	0.000
726	B	1025	HOH	0	-0.024	-0.024	7.747	0.153	0.153	0.000	0.000	0.000	0.000
727	B	1026	HOH	0	-0.037	-0.025	46.986	-0.001	-0.001	0.000	0.000	0.000	0.000
728	B	1027	HOH	0	-0.032	-0.019	20.570	-0.003	-0.003	0.000	0.000	0.000	0.000
729	B	1028	HOH	0	0.033	0.024	48.670	0.000	0.000	0.000	0.000	0.000	0.000
730	B	1029	HOH	0	0.016	0.012	56.784	0.000	0.000	0.000	0.000	0.000	0.000
731	B	1033	HOH	0	-0.005	-0.024	51.077	0.000	0.000	0.000	0.000	0.000	0.000
732	B	1034	HOH	0	-0.023	-0.033	68.014	0.000	0.000	0.000	0.000	0.000	0.000
733	B	1037	HOH	0	-0.007	-0.015	32.752	0.000	0.000	0.000	0.000	0.000	0.000
734	B	1038	HOH	0	0.017	0.011	50.645	0.000	0.000	0.000	0.000	0.000	0.000
735	B	1040	HOH	0	0.037	0.028	64.984	0.000	0.000	0.000	0.000	0.000	0.000
736	B	1043	HOH	0	0.018	0.005	58.296	-0.001	-0.001	0.000	0.000	0.000	0.000
737	B	1046	HOH	0	-0.012	-0.012	39.435	0.000	0.000	0.000	0.000	0.000	0.000
738	B	702	JFM	0	-0.067	-0.011	21.642	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #702(B:977:HOH )