FMO DATABASE

FMODB ID: 6315Z

Calculation Name: 5RLI-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-(2-phenylethyl)methanesulfonamide

ligand 3-letter code: JFM

PDB ID: 5RLI

Chain ID: A

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	754
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13301868.230292
FMO2-HF: Nuclear repulsion	13059603.458377
FMO2-HF: Total energy	-242264.771914
FMO2-MP2: Total energy	-242954.076081

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.
-29.353	-46.634	37.613	-13.669	-6.663	0.035

Interactive mode: IFIE and PIEDA for fragment #701(A:940:HOH )

Summations of interaction energy for fragment #701(A:940: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.
-29.353	-46.634	37.613	-13.669	-6.663	-0.035

Interaction energy analysis for fragmet #701(A:940:HOH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.032

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	A	1	ALA	0	-0.007	-0.008	27.807	-0.001	-0.001	0.000	0.000	0.000	0.000
2	A	2	VAL	0	0.007	-0.005	28.257	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	3	GLY	0	0.048	0.026	26.190	0.001	0.001	0.000	0.000	0.000	0.000
4	A	4	ALA	0	-0.024	-0.020	25.268	0.001	0.001	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.727	-0.747	21.217	-0.156	-0.156	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.019	-0.016	16.830	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.038	-0.035	15.311	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.087	-0.097	18.920	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.009	-0.011	22.495	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.010	-0.015	24.682	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.032	0.024	25.636	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.038	-0.032	25.143	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.007	0.005	27.311	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.027	0.002	23.261	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.895	0.978	21.189	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	16	CYM	-1	-0.760	-0.653	16.026	0.142	0.142	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.006	-0.031	18.336	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.031	-0.019	14.949	0.023	0.023	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.027	-0.112	13.173	0.053	0.053	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.006	0.009	12.625	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.767	0.871	14.640	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.851	0.952	16.948	-0.169	-0.169	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.024	0.015	15.437	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.004	-0.001	18.735	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.016	-0.013	16.508	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.035	-0.016	20.674	0.021	0.021	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.021	0.003	22.128	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.905	0.929	23.060	0.086	0.086	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.044	0.035	18.628	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.025	-0.029	17.974	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.002	0.016	18.811	0.032	0.032	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.819	-0.919	16.566	-0.149	-0.149	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.707	0.797	12.146	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.020	0.024	14.278	0.026	0.026	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.048	-0.014	16.738	0.048	0.048	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.031	-0.014	12.815	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.041	-0.029	9.715	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.006	0.002	11.440	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.008	-0.023	11.246	0.116	0.116	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.896	0.953	14.672	-0.227	-0.227	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.019	0.009	18.435	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.037	0.020	19.563	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.033	-0.025	21.953	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.070	0.014	24.270	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.025	-0.007	27.357	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.023	0.020	30.234	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.011	-0.007	26.344	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.037	-0.032	25.204	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.037	0.028	25.745	0.015	0.015	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.059	0.008	28.204	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.046	0.003	31.244	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.012	0.012	34.460	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.019	-0.002	35.319	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.010	0.004	35.339	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.062	-0.008	32.203	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.862	-0.930	28.263	0.141	0.141	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.018	-0.018	26.427	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.033	-0.010	23.483	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.818	-0.878	20.897	0.143	0.143	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.067	0.021	20.929	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.050	-0.061	20.249	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.107	-0.039	23.430	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.012	0.016	25.993	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.004	-0.017	28.395	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.023	0.013	31.393	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.018	-0.024	33.527	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.018	0.000	36.941	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.034	-0.011	37.601	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.005	0.011	35.191	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.003	-0.015	30.606	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.010	0.012	32.393	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	CYS	0	0.018	0.017	30.149	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	LYS	1	1.011	0.976	30.941	-0.066	-0.066	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.026	-0.026	32.755	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.060	0.015	34.159	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.829	0.960	33.969	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.050	0.043	36.402	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.020	0.003	38.865	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.005	0.013	39.910	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.025	-0.037	35.351	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.007	0.010	32.691	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.013	0.015	28.915	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.011	-0.006	26.840	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.038	0.007	23.411	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.048	0.011	25.565	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.011	-0.006	27.438	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.031	0.014	23.551	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.024	-0.007	23.547	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.043	0.026	21.939	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.020	-0.001	25.120	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.092	0.041	27.811	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.003	-0.009	29.145	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.009	-0.008	29.746	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.910	0.987	29.420	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.035	0.020	30.426	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.033	0.005	14.670	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.012	-0.016	14.219	0.060	0.060	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.043	0.023	9.809	0.052	0.052	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.855	-0.925	9.115	-1.037	-1.037	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.012	-0.004	8.889	-0.147	-0.147	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.046	0.022	9.491	0.136	0.136	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.024	0.028	4.864	0.355	0.355	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.003	0.002	4.989	0.237	0.253	-0.001	0.000	-0.015	0.000
104	A	110	ALA	0	-0.016	-0.006	7.380	0.397	0.397	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.013	-0.007	6.166	0.166	0.166	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.021	0.038	2.507	-0.325	0.612	1.030	-0.934	-1.034	0.008
107	A	113	ASP	-1	-0.718	-0.797	3.869	1.847	2.176	0.008	-0.151	-0.186	0.001
108	A	114	TRP	0	-0.015	-0.017	4.276	-1.151	-1.115	-0.001	-0.003	-0.032	0.000
109	A	115	THR	0	0.026	0.005	5.039	-0.476	-0.476	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.053	-0.017	2.636	0.718	1.402	0.326	-0.405	-0.605	-0.001
111	A	117	ALA	0	0.070	0.034	5.133	-0.895	-0.877	-0.001	0.000	-0.017	0.000
112	A	118	GLY	0	0.031	0.011	5.480	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.717	-0.833	1.578	-21.681	-33.613	23.621	-8.585	-3.104	-0.076
114	A	120	TYR	0	-0.032	-0.048	4.408	1.106	1.191	-0.001	-0.043	-0.041	0.000
115	A	121	ILE	0	-0.017	0.008	7.840	0.291	0.291	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.065	0.045	6.381	0.324	0.324	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.041	-0.015	8.428	0.363	0.363	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.031	-0.036	10.148	0.381	0.381	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.006	0.009	12.025	0.065	0.065	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.079	-0.002	11.945	0.084	0.084	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.041	0.008	13.939	0.088	0.088	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.672	-0.808	16.155	-0.379	-0.379	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.906	0.962	18.215	0.214	0.214	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.040	0.010	12.520	0.024	0.024	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.832	0.933	13.523	0.417	0.417	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.025	0.020	14.552	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.028	0.007	11.207	0.032	0.032	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.016	0.001	10.458	0.060	0.060	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.010	-0.001	11.460	0.058	0.058	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.720	-0.833	13.863	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	137	THR	0	0.014	0.001	10.034	0.089	0.089	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.051	0.025	9.224	0.131	0.131	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.953	0.993	11.162	0.185	0.185	0.000	0.000	0.000	0.000
134	A	140	ALA	0	0.001	0.001	14.583	0.041	0.041	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.002	0.011	9.450	0.092	0.092	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.777	-0.854	12.243	-0.066	-0.066	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.807	-0.889	14.071	0.095	0.095	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.029	-0.047	15.276	0.032	0.032	0.000	0.000	0.000	0.000
139	A	145	PHE	0	0.008	0.013	13.616	0.015	0.015	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.815	0.891	15.726	-0.077	-0.077	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.029	-0.016	19.069	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.039	-0.018	17.543	0.008	0.008	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.046	-0.028	17.086	0.009	0.009	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.038	-0.012	22.213	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.009	-0.009	25.919	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.011	-0.005	28.962	0.003	0.003	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.027	-0.001	31.290	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.010	0.003	35.048	0.002	0.002	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.875	0.934	35.940	-0.077	-0.077	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.907	-0.964	39.983	0.046	0.046	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.030	-0.018	41.060	0.002	0.002	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.015	0.012	41.354	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.003	-0.027	43.375	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.811	-0.883	43.539	0.021	0.021	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.828	0.888	40.292	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.879	-0.934	38.985	0.029	0.029	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.049	-0.021	35.459	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.086	0.048	37.604	0.001	0.001	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.011	-0.011	31.868	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	SER	0	0.004	-0.016	34.770	0.003	0.003	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.012	0.006	27.047	0.003	0.003	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.808	-0.880	28.176	0.169	0.169	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.001	-0.002	28.607	0.010	0.010	0.000	0.000	0.000	0.000
164	A	170	GLY	0	0.016	0.003	26.818	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.902	0.949	23.420	-0.181	-0.181	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.015	0.004	19.710	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.954	0.977	22.884	-0.199	-0.199	0.000	0.000	0.000	0.000
168	A	174	PRO	0	-0.002	0.013	21.767	0.009	0.009	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.031	-0.026	20.425	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.002	0.009	23.580	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.027	0.018	21.930	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.929	0.957	26.350	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.043	-0.022	22.015	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.012	-0.005	18.269	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.033	-0.002	23.705	0.002	0.002	0.000	0.000	0.000	0.000
176	A	182	PHE	0	0.013	0.003	25.854	0.010	0.010	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.021	-0.024	28.086	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.037	0.025	30.521	0.009	0.009	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.066	-0.045	29.659	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.062	0.051	35.634	0.001	0.001	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.043	0.006	38.960	0.000	0.000	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.029	-0.043	35.507	0.001	0.001	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.025	0.022	36.670	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.042	0.026	35.141	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.844	-0.928	28.663	0.029	0.029	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.011	0.026	31.213	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.062	-0.013	28.605	0.000	0.000	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.036	0.003	29.418	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.866	-0.934	30.126	0.021	0.021	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.802	0.919	27.748	-0.082	-0.082	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.046	0.034	31.958	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	206	ACE	0	-0.051	-0.040	38.292	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	207	ASP	-1	-0.910	-0.954	36.555	0.074	0.074	0.000	0.000	0.000	0.000
194	A	208	ALA	0	-0.015	-0.004	37.292	0.000	0.000	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.035	-0.006	32.749	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.027	0.014	35.006	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.081	-0.045	34.355	0.003	0.003	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.922	0.948	31.686	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.041	0.014	34.531	0.001	0.001	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.150	-0.098	32.450	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.053	0.039	35.752	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	216	THR	0	-0.003	-0.009	38.766	0.003	0.003	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.027	-0.005	40.920	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.879	0.949	42.065	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	219	LEU	0	0.005	0.020	37.856	0.002	0.002	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.024	-0.015	41.232	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.034	0.016	40.728	0.002	0.002	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.021	-0.001	40.182	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.850	-0.925	38.006	0.056	0.056	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.036	-0.036	32.011	0.003	0.003	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.008	0.002	30.691	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.009	-0.013	26.267	0.011	0.011	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.012	0.007	21.491	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.006	-0.010	25.051	0.010	0.010	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.013	0.010	21.322	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.046	-0.030	22.254	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.016	0.004	21.520	0.010	0.010	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.030	-0.002	17.388	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.040	0.023	20.631	0.007	0.007	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.033	0.023	20.783	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.043	0.012	17.908	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.042	-0.032	21.706	0.012	0.012	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.003	0.025	24.224	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.011	0.031	22.015	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.030	-0.031	17.985	0.006	0.006	0.000	0.000	0.000	0.000
226	A	240	LEU	0	0.000	0.005	21.417	0.016	0.016	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.002	0.019	24.294	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.003	-0.004	27.338	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.029	0.008	28.276	0.017	0.017	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.828	-0.875	30.352	-0.110	-0.110	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.000	0.007	33.263	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.081	-0.065	36.528	0.004	0.004	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.049	0.020	40.284	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.924	0.956	43.505	0.069	0.069	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.036	0.020	42.746	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.017	0.002	40.816	0.006	0.006	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.015	-0.007	41.828	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.013	0.020	40.022	0.001	0.001	0.000	0.000	0.000	0.000
239	A	253	TYR	0	-0.014	-0.018	44.432	0.000	0.000	0.000	0.000	0.000	0.000
240	A	254	PRO	0	-0.003	0.009	46.837	0.001	0.001	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.008	0.009	48.251	0.002	0.002	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.029	-0.025	50.706	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.002	-0.009	52.779	0.002	0.002	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.014	0.010	46.959	0.000	0.000	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.060	0.031	49.807	0.000	0.000	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.788	-0.896	49.528	-0.048	-0.048	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.809	-0.850	47.490	-0.048	-0.048	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.063	-0.022	43.469	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.075	0.035	45.507	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.025	-0.022	43.875	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.030	-0.013	40.973	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.035	0.029	41.990	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.044	0.029	42.874	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.022	-0.035	37.853	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.005	0.001	38.785	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	270	GLN	0	-0.005	0.014	40.934	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.861	0.917	34.059	0.129	0.129	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.027	-0.015	35.708	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.029	0.019	37.256	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.067	-0.031	39.444	0.004	0.004	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.032	0.001	32.748	0.000	0.000	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.834	0.956	31.810	0.118	0.118	0.000	0.000	0.000	0.000
263	A	277	TYR	0	0.020	0.000	26.218	0.005	0.005	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.015	0.016	31.225	0.001	0.001	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.012	-0.024	26.321	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.020	0.000	29.329	0.004	0.004	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.023	0.003	27.092	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.024	0.005	29.761	0.009	0.009	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.008	0.028	30.605	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.010	0.015	30.404	0.007	0.007	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.044	0.026	33.111	0.003	0.003	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.072	-0.045	34.267	0.005	0.005	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.041	0.026	37.124	0.000	0.000	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.904	0.959	30.331	0.107	0.107	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.074	0.029	35.321	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.012	-0.003	37.159	0.002	0.002	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.028	0.017	36.169	0.002	0.002	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.021	0.003	35.541	0.000	0.000	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.025	-0.005	37.446	0.001	0.001	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.053	0.012	40.874	0.003	0.003	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.028	-0.003	37.342	0.001	0.001	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.009	-0.005	41.274	0.001	0.001	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.004	0.006	43.117	0.002	0.002	0.000	0.000	0.000	0.000
284	A	298	TYR	0	0.010	0.004	44.048	0.001	0.001	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.029	-0.052	41.192	0.002	0.002	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.055	0.056	44.961	0.000	0.000	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.025	0.027	47.561	0.001	0.001	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.057	-0.010	42.156	0.001	0.001	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.853	0.935	39.190	0.054	0.054	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.037	-0.023	37.418	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	305	VAL	0	0.000	0.006	33.900	0.004	0.004	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.025	-0.025	34.311	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.023	-0.030	28.991	0.003	0.003	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.016	0.004	27.883	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.026	0.010	22.417	0.008	0.008	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.006	0.001	25.853	0.014	0.014	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.086	0.030	28.040	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.048	0.039	30.850	0.000	0.000	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.025	0.016	29.403	0.000	0.000	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.032	0.015	31.156	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.701	-0.858	33.575	-0.037	-0.037	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.022	0.003	34.506	0.003	0.003	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.037	-0.019	32.984	0.001	0.001	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.038	-0.004	37.022	0.001	0.001	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.886	-0.944	39.655	-0.033	-0.033	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.765	0.895	39.826	0.058	0.058	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.049	0.017	41.159	0.000	0.000	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.002	0.015	42.818	0.002	0.002	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.861	0.953	45.167	0.043	0.043	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.073	-0.074	44.463	0.000	0.000	0.000	0.000	0.000	0.000
311	A	325	LEU	0	-0.003	0.010	42.589	0.000	0.000	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.012	-0.005	46.861	0.002	0.002	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.062	0.034	47.355	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.847	-0.919	47.951	-0.032	-0.032	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.838	0.927	47.035	0.036	0.036	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.031	-0.008	43.337	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.065	-0.046	41.545	0.004	0.004	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.829	0.901	34.139	0.036	0.036	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.027	-0.013	35.777	0.004	0.004	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.057	0.024	35.797	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.026	-0.008	31.992	0.002	0.002	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.063	0.011	34.864	0.002	0.002	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.911	0.966	32.049	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.023	0.011	33.139	0.000	0.000	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.915	0.977	28.334	0.015	0.015	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.035	-0.027	31.953	0.004	0.004	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.897	-0.943	34.453	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.107	-0.056	35.688	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	343	PHE	0	0.027	0.008	37.746	0.002	0.002	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.848	-0.918	40.250	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.856	0.938	43.698	0.023	0.023	0.000	0.000	0.000	0.000
332	A	346	PHE	0	0.030	0.012	41.105	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.970	0.991	44.905	0.026	0.026	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.063	0.040	40.858	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.040	-0.015	38.911	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.070	-0.056	41.282	0.002	0.002	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.041	-0.003	38.826	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.020	-0.012	40.820	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.762	-0.809	43.495	-0.032	-0.032	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.070	-0.058	42.879	0.000	0.000	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.011	-0.034	40.997	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	356	VAL	0	-0.006	0.012	37.029	0.004	0.004	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.021	0.004	36.073	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.026	-0.020	31.920	0.008	0.008	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.041	0.032	28.772	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.050	0.023	24.424	0.004	0.004	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.018	-0.018	24.145	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.072	-0.022	27.200	0.007	0.007	0.000	0.000	0.000	0.000
349	A	363	LEU	0	0.004	0.012	28.643	0.004	0.004	0.000	0.000	0.000	0.000
350	A	364	PRO	0	-0.003	-0.009	31.828	0.002	0.002	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.873	-0.936	31.883	-0.064	-0.064	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.054	-0.043	34.657	0.005	0.005	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.021	0.008	35.352	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	368	ALA	0	-0.013	-0.001	36.332	0.004	0.004	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.754	-0.837	37.964	-0.066	-0.066	0.000	0.000	0.000	0.000
356	A	370	ILE	0	0.002	-0.023	35.873	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.004	0.018	30.957	0.005	0.005	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.012	-0.010	32.710	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.014	-0.008	23.969	0.003	0.003	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.727	-0.805	29.067	-0.110	-0.110	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.787	-0.840	25.702	-0.102	-0.102	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.008	0.007	23.267	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.021	0.008	21.502	-0.018	-0.018	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.028	0.003	20.243	-0.029	-0.029	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.025	0.001	20.787	0.009	0.009	0.000	0.000	0.000	0.000
366	A	380	THR	0	0.000	0.006	16.256	-0.036	-0.036	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.068	-0.014	14.237	0.085	0.085	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.006	-0.019	16.851	0.030	0.030	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.775	-0.827	18.450	-0.123	-0.123	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.051	-0.015	19.746	0.015	0.015	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.023	0.024	20.396	0.016	0.016	0.000	0.000	0.000	0.000
372	A	386	VAL	0	0.001	-0.010	22.288	0.016	0.016	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.011	0.009	24.526	0.013	0.013	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.019	0.003	24.612	0.022	0.022	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.027	-0.004	26.070	0.008	0.008	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.867	0.939	26.636	0.069	0.069	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.000	0.011	30.448	0.008	0.008	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.854	0.946	31.165	0.082	0.082	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.024	0.005	33.773	0.007	0.007	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.757	0.878	35.025	0.062	0.062	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.807	0.885	34.856	0.091	0.091	0.000	0.000	0.000	0.000
382	A	396	TYR	0	-0.006	-0.007	29.943	0.005	0.005	0.000	0.000	0.000	0.000
383	A	397	VAL	0	-0.006	-0.003	31.741	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.017	-0.004	26.092	0.003	0.003	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.013	-0.001	28.659	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.020	0.000	27.033	0.002	0.002	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.699	-0.826	26.127	-0.152	-0.152	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.032	0.020	22.025	0.000	0.000	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.032	0.029	22.141	-0.017	-0.017	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.081	-0.053	24.417	0.026	0.026	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.011	0.016	21.549	-0.023	-0.023	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.000	0.024	17.135	0.007	0.007	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.050	0.017	17.714	0.029	0.029	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.043	-0.017	16.617	-0.036	-0.036	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.812	0.925	11.429	0.351	0.351	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.013	-0.009	12.994	0.005	0.005	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.013	0.010	9.392	0.040	0.040	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.074	-0.003	8.100	0.166	0.166	0.000	0.000	0.000	0.000
399	A	413	THR	0	0.004	0.004	9.137	0.040	0.040	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.842	0.937	6.128	-2.313	-2.313	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.069	0.034	8.419	-0.256	-0.256	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.008	0.004	10.681	0.057	0.057	0.000	0.000	0.000	0.000
403	A	417	LEU	0	-0.003	0.003	10.856	-0.108	-0.108	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.759	-0.858	12.801	-0.242	-0.242	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.047	-0.003	15.427	-0.041	-0.041	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.853	-0.875	15.837	-0.507	-0.507	0.000	0.000	0.000	0.000
407	A	421	TYR	0	0.010	-0.011	12.166	-0.074	-0.074	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.043	0.011	13.607	-0.034	-0.034	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.052	0.023	15.839	0.008	0.008	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.054	0.008	17.259	-0.030	-0.030	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.024	0.023	19.175	0.008	0.008	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.068	-0.026	19.201	0.021	0.021	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.879	0.933	16.096	0.563	0.563	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.029	-0.002	19.374	0.009	0.009	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.021	-0.015	22.899	0.011	0.011	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.820	0.908	20.377	0.266	0.266	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.050	-0.019	20.188	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.017	-0.004	23.114	0.013	0.013	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.038	0.044	25.862	0.020	0.020	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.049	-0.026	27.709	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.781	-0.848	29.065	-0.152	-0.152	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.043	-0.009	32.105	0.013	0.013	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.022	0.009	31.231	-0.008	-0.008	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.051	-0.008	33.788	0.008	0.008	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.092	0.034	35.074	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.036	-0.014	37.079	0.004	0.004	0.000	0.000	0.000	0.000
427	A	441	CYS	0	-0.007	0.014	36.524	0.002	0.002	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.952	0.961	38.580	0.066	0.066	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.814	0.915	34.386	0.069	0.069	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.046	-0.015	37.224	0.003	0.003	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.069	0.045	39.799	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.052	0.021	40.385	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.727	-0.834	40.179	-0.047	-0.047	0.000	0.000	0.000	0.000
434	A	448	ILE	0	0.033	0.016	35.221	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.048	-0.027	35.591	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.813	-0.897	35.897	-0.073	-0.073	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.038	-0.009	32.915	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.026	0.010	31.005	-0.007	-0.007	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.050	-0.043	31.129	-0.014	-0.014	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.036	0.033	32.312	-0.009	-0.009	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.072	-0.016	27.409	-0.008	-0.008	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.023	-0.019	25.361	-0.013	-0.013	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.065	-0.054	27.387	-0.011	-0.011	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.806	-0.889	29.581	-0.136	-0.136	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.032	-0.025	31.270	0.009	0.009	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.848	0.920	33.041	0.135	0.135	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.063	-0.014	33.347	0.003	0.003	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.886	0.956	35.787	0.087	0.087	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.008	0.001	39.477	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.064	0.041	41.427	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.795	0.898	43.117	0.050	0.050	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.777	-0.879	44.828	-0.045	-0.045	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.870	0.934	42.599	0.052	0.052	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.044	-0.023	44.266	0.002	0.002	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.028	0.026	46.044	0.003	0.003	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.013	0.020	45.550	0.005	0.005	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.032	0.013	40.420	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.059	0.024	41.258	0.000	0.000	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.788	0.905	37.561	0.044	0.044	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.028	0.003	38.172	0.003	0.003	0.000	0.000	0.000	0.000
461	A	475	PHE	0	-0.020	0.008	33.286	0.000	0.000	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.026	0.008	36.409	0.005	0.005	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.853	0.919	31.356	0.011	0.011	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.014	0.030	34.081	0.003	0.003	0.000	0.000	0.000	0.000
465	A	479	VAL	0	0.000	0.001	34.753	0.002	0.002	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.002	0.015	28.471	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.031	-0.004	31.640	0.006	0.006	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.047	0.008	26.315	-0.005	-0.005	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.787	-0.871	29.012	0.072	0.072	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.003	-0.014	24.314	0.001	0.001	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.022	0.012	21.995	0.009	0.009	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.060	-0.028	24.102	-0.014	-0.014	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.058	0.033	25.958	0.005	0.005	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.030	-0.017	27.965	-0.006	-0.006	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.018	-0.031	31.800	0.004	0.004	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.956	0.968	34.121	-0.036	-0.036	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.024	0.019	36.909	-0.003	-0.003	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.014	0.002	32.914	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.008	0.002	35.865	-0.003	-0.003	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.029	-0.011	39.123	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.063	0.024	40.573	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	496	VAL	0	0.001	0.010	38.838	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.914	0.943	42.074	-0.007	-0.007	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.807	-0.879	44.909	0.000	0.000	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.042	0.026	44.275	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.020	0.002	43.540	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.092	-0.045	47.192	0.000	0.000	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.877	0.930	49.796	0.005	0.005	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.029	0.027	47.736	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.073	0.034	48.811	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.013	0.018	49.717	0.000	0.000	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.021	-0.024	41.501	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.914	0.955	44.893	0.009	0.009	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.875	0.947	45.458	0.025	0.025	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.035	-0.011	41.239	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.001	0.004	36.340	0.003	0.003	0.000	0.000	0.000	0.000
497	A	511	PHE	0	-0.001	-0.001	34.068	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.022	-0.029	31.020	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.012	-0.005	30.686	0.001	0.001	0.000	0.000	0.000	0.000
500	A	514	PRO	0	0.007	-0.003	25.232	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.030	0.037	23.663	0.004	0.004	0.000	0.000	0.000	0.000
502	A	516	ASN	0	-0.004	-0.012	26.420	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.053	0.045	28.870	0.000	0.000	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.030	0.014	30.428	0.006	0.006	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.004	0.002	31.311	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.002	0.007	33.181	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.004	-0.009	35.012	0.000	0.000	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.013	0.002	36.323	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.024	-0.003	37.572	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.926	0.965	39.397	-0.015	-0.015	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.060	-0.033	40.364	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.035	-0.014	39.703	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.010	0.010	42.598	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.053	-0.007	40.530	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.009	0.008	39.290	0.002	0.002	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.013	-0.006	34.395	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	531	GLN	0	-0.009	-0.003	31.605	0.000	0.000	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.007	0.015	26.961	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.055	0.021	26.357	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.792	-0.816	22.321	-0.087	-0.087	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.016	-0.019	25.750	-0.005	-0.005	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.031	-0.029	28.708	0.000	0.000	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.007	-0.004	24.654	-0.007	-0.007	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.017	0.010	29.384	0.002	0.002	0.000	0.000	0.000	0.000
525	A	539	SER	0	0.006	0.030	32.002	0.002	0.002	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.817	-0.893	34.737	-0.059	-0.059	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.055	0.013	34.834	0.002	0.002	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.845	-0.900	40.070	-0.034	-0.034	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.022	-0.030	41.939	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	544	VAL	0	-0.001	0.004	35.330	0.001	0.001	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.027	0.009	37.938	0.000	0.000	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.032	0.005	28.830	0.001	0.001	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.016	0.020	32.998	0.003	0.003	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.093	0.033	27.201	0.006	0.006	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.049	-0.020	28.678	0.002	0.002	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.018	0.001	25.711	0.010	0.010	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.811	-0.883	26.472	-0.019	-0.019	0.000	0.000	0.000	0.000
538	A	552	THR	0	-0.012	-0.002	21.287	-0.006	-0.006	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.096	0.040	18.072	-0.012	-0.012	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.029	-0.005	19.866	-0.035	-0.035	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.001	-0.017	20.740	-0.013	-0.013	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.017	0.018	23.130	0.002	0.002	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.067	0.067	19.450	-0.005	-0.005	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.056	0.019	21.860	0.012	0.012	0.000	0.000	0.000	0.000
545	A	559	ASN	0	-0.011	0.004	21.489	0.012	0.012	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.805	0.872	19.923	0.111	0.111	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.041	0.001	24.591	0.012	0.012	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.017	-0.023	26.818	0.018	0.018	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.019	0.019	26.165	0.007	0.007	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.015	-0.001	28.645	0.008	0.008	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.024	-0.002	30.547	0.007	0.007	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.037	-0.030	31.305	0.004	0.004	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.824	0.905	30.869	0.076	0.076	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.025	0.022	35.080	0.003	0.003	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.853	0.914	38.550	0.036	0.036	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.041	-0.017	41.644	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.069	0.029	42.868	0.000	0.000	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.030	-0.022	35.222	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.014	0.036	39.338	0.000	0.000	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.054	-0.015	34.467	0.000	0.000	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.009	0.015	35.932	0.001	0.001	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.046	-0.021	30.503	0.000	0.000	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.016	-0.027	29.775	0.003	0.003	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.757	-0.862	28.036	-0.055	-0.055	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.857	0.929	30.064	0.029	0.029	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.735	-0.812	27.731	-0.094	-0.094	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.018	-0.014	26.329	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	582	TYR	0	0.006	-0.004	30.562	0.001	0.001	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.802	-0.888	33.921	-0.041	-0.041	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.818	0.908	27.941	0.102	0.102	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.036	0.007	33.666	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.033	-0.006	35.834	0.008	0.008	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.046	-0.053	36.394	0.000	0.000	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.047	0.025	40.897	0.000	0.000	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.014	-0.004	42.202	0.000	0.000	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.021	-0.011	42.931	0.001	0.001	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.929	-0.973	43.896	-0.016	-0.016	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.945	-0.963	44.287	-0.004	-0.004	0.000	0.000	0.000	0.000
579	A	801	HOH	0	-0.025	-0.029	43.853	0.000	0.000	0.000	0.000	0.000	0.000
580	A	802	HOH	0	0.011	0.005	25.888	-0.002	-0.002	0.000	0.000	0.000	0.000
581	A	803	HOH	0	0.000	-0.009	45.333	0.000	0.000	0.000	0.000	0.000	0.000
582	A	804	HOH	0	-0.036	-0.028	27.486	0.003	0.003	0.000	0.000	0.000	0.000
583	A	805	HOH	0	0.008	0.016	31.990	0.002	0.002	0.000	0.000	0.000	0.000
584	A	806	HOH	0	-0.018	-0.050	24.786	0.001	0.001	0.000	0.000	0.000	0.000
585	A	807	HOH	0	0.001	-0.006	32.668	-0.001	-0.001	0.000	0.000	0.000	0.000
586	A	810	HOH	0	-0.020	-0.005	31.146	-0.003	-0.003	0.000	0.000	0.000	0.000
587	A	811	HOH	0	-0.003	-0.004	41.065	0.001	0.001	0.000	0.000	0.000	0.000
588	A	812	HOH	0	-0.018	-0.018	15.572	-0.020	-0.020	0.000	0.000	0.000	0.000
589	A	813	HOH	0	-0.052	-0.047	40.137	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	814	HOH	0	-0.033	-0.039	26.302	0.004	0.004	0.000	0.000	0.000	0.000
591	A	815	HOH	0	0.009	-0.009	25.173	-0.003	-0.003	0.000	0.000	0.000	0.000
592	A	816	HOH	0	0.022	0.012	21.142	-0.006	-0.006	0.000	0.000	0.000	0.000
593	A	817	HOH	0	-0.049	-0.038	32.720	0.001	0.001	0.000	0.000	0.000	0.000
594	A	819	HOH	0	-0.029	-0.010	12.944	0.006	0.006	0.000	0.000	0.000	0.000
595	A	820	HOH	0	-0.041	-0.044	26.720	-0.007	-0.007	0.000	0.000	0.000	0.000
596	A	821	HOH	0	-0.044	-0.041	34.270	0.001	0.001	0.000	0.000	0.000	0.000
597	A	822	HOH	0	-0.028	-0.039	10.830	0.034	0.034	0.000	0.000	0.000	0.000
598	A	825	HOH	0	0.017	0.000	23.109	0.002	0.002	0.000	0.000	0.000	0.000
599	A	826	HOH	0	-0.015	-0.011	24.353	0.005	0.005	0.000	0.000	0.000	0.000
600	A	827	HOH	0	-0.013	-0.014	40.956	0.001	0.001	0.000	0.000	0.000	0.000
601	A	828	HOH	0	-0.008	-0.021	17.835	-0.011	-0.011	0.000	0.000	0.000	0.000
602	A	829	HOH	0	-0.033	-0.029	38.714	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	831	HOH	0	-0.008	-0.022	10.708	0.003	0.003	0.000	0.000	0.000	0.000
604	A	832	HOH	0	-0.038	-0.036	25.979	0.002	0.002	0.000	0.000	0.000	0.000
605	A	833	HOH	0	-0.002	-0.005	22.745	-0.003	-0.003	0.000	0.000	0.000	0.000
606	A	834	HOH	0	-0.012	-0.025	12.542	-0.002	-0.002	0.000	0.000	0.000	0.000
607	A	835	HOH	0	-0.035	-0.033	50.479	0.000	0.000	0.000	0.000	0.000	0.000
608	A	836	HOH	0	0.017	-0.007	41.400	-0.002	-0.002	0.000	0.000	0.000	0.000
609	A	837	HOH	0	-0.007	-0.004	14.525	-0.018	-0.018	0.000	0.000	0.000	0.000
610	A	838	HOH	0	-0.015	-0.015	10.677	-0.072	-0.072	0.000	0.000	0.000	0.000
611	A	839	HOH	0	0.005	-0.006	16.298	-0.019	-0.019	0.000	0.000	0.000	0.000
612	A	841	HOH	0	0.027	0.010	48.453	0.001	0.001	0.000	0.000	0.000	0.000
613	A	842	HOH	0	-0.044	-0.049	22.117	0.001	0.001	0.000	0.000	0.000	0.000
614	A	843	HOH	0	0.005	0.000	14.303	-0.028	-0.028	0.000	0.000	0.000	0.000
615	A	844	HOH	0	-0.045	-0.046	18.135	0.005	0.005	0.000	0.000	0.000	0.000
616	A	845	HOH	0	-0.035	-0.028	46.667	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	846	HOH	0	-0.004	-0.007	41.456	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	848	HOH	0	-0.025	-0.028	33.171	0.000	0.000	0.000	0.000	0.000	0.000
619	A	849	HOH	0	-0.031	-0.028	36.911	0.000	0.000	0.000	0.000	0.000	0.000
620	A	850	HOH	0	-0.010	-0.024	7.223	-0.082	-0.082	0.000	0.000	0.000	0.000
621	A	851	HOH	0	0.009	0.001	34.841	-0.002	-0.002	0.000	0.000	0.000	0.000
622	A	852	HOH	0	-0.030	-0.026	39.102	-0.002	-0.002	0.000	0.000	0.000	0.000
623	A	854	HOH	0	-0.006	-0.007	49.178	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	856	HOH	0	-0.039	-0.042	30.337	-0.003	-0.003	0.000	0.000	0.000	0.000
625	A	858	HOH	0	-0.025	-0.038	25.417	0.005	0.005	0.000	0.000	0.000	0.000
626	A	859	HOH	0	-0.005	-0.007	5.914	-0.381	-0.381	0.000	0.000	0.000	0.000
627	A	860	HOH	0	-0.062	-0.049	43.767	0.000	0.000	0.000	0.000	0.000	0.000
628	A	861	HOH	0	-0.028	-0.027	24.428	-0.005	-0.005	0.000	0.000	0.000	0.000
629	A	862	HOH	0	0.008	-0.017	25.253	0.005	0.005	0.000	0.000	0.000	0.000
630	A	864	HOH	0	-0.024	-0.029	41.981	-0.001	-0.001	0.000	0.000	0.000	0.000
631	A	865	HOH	0	-0.033	-0.029	34.606	-0.001	-0.001	0.000	0.000	0.000	0.000
632	A	866	HOH	0	-0.022	-0.021	28.109	-0.002	-0.002	0.000	0.000	0.000	0.000
633	A	867	HOH	0	-0.021	-0.037	14.424	-0.013	-0.013	0.000	0.000	0.000	0.000
634	A	868	HOH	0	-0.007	-0.011	32.070	0.003	0.003	0.000	0.000	0.000	0.000
635	A	869	HOH	0	-0.037	-0.033	46.011	0.000	0.000	0.000	0.000	0.000	0.000
636	A	870	HOH	0	-0.008	-0.013	23.142	0.008	0.008	0.000	0.000	0.000	0.000
637	A	872	HOH	0	-0.015	-0.010	25.873	-0.004	-0.004	0.000	0.000	0.000	0.000
638	A	873	HOH	0	-0.032	-0.039	23.274	-0.004	-0.004	0.000	0.000	0.000	0.000
639	A	874	HOH	0	-0.033	-0.039	14.021	0.034	0.034	0.000	0.000	0.000	0.000
640	A	876	HOH	0	-0.046	-0.040	25.857	-0.003	-0.003	0.000	0.000	0.000	0.000
641	A	877	HOH	0	-0.002	-0.025	27.144	-0.004	-0.004	0.000	0.000	0.000	0.000
642	A	878	HOH	0	-0.007	-0.006	37.204	-0.001	-0.001	0.000	0.000	0.000	0.000
643	A	879	HOH	0	-0.006	-0.015	26.638	-0.006	-0.006	0.000	0.000	0.000	0.000
644	A	880	HOH	0	-0.010	-0.023	34.821	0.000	0.000	0.000	0.000	0.000	0.000
645	A	881	HOH	0	-0.024	-0.024	38.081	-0.002	-0.002	0.000	0.000	0.000	0.000
646	A	882	HOH	0	-0.004	-0.007	17.623	-0.016	-0.016	0.000	0.000	0.000	0.000
647	A	883	HOH	0	-0.010	-0.015	37.769	-0.001	-0.001	0.000	0.000	0.000	0.000
648	A	884	HOH	0	-0.011	-0.022	22.630	0.000	0.000	0.000	0.000	0.000	0.000
649	A	885	HOH	0	-0.010	-0.010	29.647	-0.002	-0.002	0.000	0.000	0.000	0.000
650	A	886	HOH	0	-0.029	-0.027	44.436	0.001	0.001	0.000	0.000	0.000	0.000
651	A	887	HOH	0	-0.002	-0.011	24.209	0.007	0.007	0.000	0.000	0.000	0.000
652	A	888	HOH	0	-0.004	-0.009	41.298	0.000	0.000	0.000	0.000	0.000	0.000
653	A	889	HOH	0	-0.008	-0.017	18.603	0.006	0.006	0.000	0.000	0.000	0.000
654	A	890	HOH	0	-0.023	-0.030	26.077	-0.004	-0.004	0.000	0.000	0.000	0.000
655	A	891	HOH	0	-0.008	-0.013	49.324	0.001	0.001	0.000	0.000	0.000	0.000
656	A	892	HOH	0	-0.035	-0.027	11.006	0.038	0.038	0.000	0.000	0.000	0.000
657	A	893	HOH	0	0.026	0.021	34.976	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	895	HOH	0	0.020	0.011	38.865	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	896	HOH	0	-0.016	-0.017	48.838	0.000	0.000	0.000	0.000	0.000	0.000
660	A	898	HOH	0	-0.037	-0.032	6.850	0.252	0.252	0.000	0.000	0.000	0.000
661	A	899	HOH	0	-0.016	-0.026	4.183	-0.796	-0.746	0.000	-0.023	-0.027	0.000
662	A	900	HOH	0	0.031	0.018	28.184	-0.002	-0.002	0.000	0.000	0.000	0.000
663	A	901	HOH	0	-0.006	-0.002	27.936	0.000	0.000	0.000	0.000	0.000	0.000
664	A	902	HOH	0	-0.031	-0.032	45.322	0.000	0.000	0.000	0.000	0.000	0.000
665	A	903	HOH	0	-0.008	-0.018	25.486	-0.003	-0.003	0.000	0.000	0.000	0.000
666	A	904	HOH	0	0.054	0.051	39.948	-0.002	-0.002	0.000	0.000	0.000	0.000
667	A	905	HOH	0	-0.005	-0.031	47.534	-0.001	-0.001	0.000	0.000	0.000	0.000
668	A	906	HOH	0	-0.013	-0.025	38.391	0.000	0.000	0.000	0.000	0.000	0.000
669	A	907	HOH	0	0.012	0.003	40.774	0.001	0.001	0.000	0.000	0.000	0.000
670	A	908	HOH	0	-0.017	-0.013	37.206	0.001	0.001	0.000	0.000	0.000	0.000
671	A	909	HOH	0	0.015	0.005	17.494	-0.019	-0.019	0.000	0.000	0.000	0.000
672	A	910	HOH	0	0.011	0.000	20.227	0.007	0.007	0.000	0.000	0.000	0.000
673	A	911	HOH	0	-0.008	-0.026	1.721	-6.414	-13.929	12.632	-3.524	-1.592	0.033
674	A	912	HOH	0	-0.043	-0.029	4.807	-0.600	-0.589	0.000	-0.001	-0.010	0.000
675	A	913	HOH	0	0.017	0.002	36.901	-0.001	-0.001	0.000	0.000	0.000	0.000
676	A	914	HOH	0	-0.005	-0.014	6.832	-0.266	-0.266	0.000	0.000	0.000	0.000
677	A	915	HOH	0	0.010	-0.003	23.278	-0.007	-0.007	0.000	0.000	0.000	0.000
678	A	916	HOH	0	0.006	0.004	26.541	0.005	0.005	0.000	0.000	0.000	0.000
679	A	917	HOH	0	-0.011	-0.011	21.304	0.007	0.007	0.000	0.000	0.000	0.000
680	A	918	HOH	0	-0.006	-0.008	29.121	0.001	0.001	0.000	0.000	0.000	0.000
681	A	919	HOH	0	-0.017	-0.018	23.482	0.004	0.004	0.000	0.000	0.000	0.000
682	A	920	HOH	0	0.018	0.013	17.319	0.016	0.016	0.000	0.000	0.000	0.000
683	A	921	HOH	0	-0.004	-0.001	39.229	0.002	0.002	0.000	0.000	0.000	0.000
684	A	922	HOH	0	-0.002	-0.005	40.342	0.001	0.001	0.000	0.000	0.000	0.000
685	A	923	HOH	0	-0.008	-0.014	12.037	-0.025	-0.025	0.000	0.000	0.000	0.000
686	A	924	HOH	0	0.046	0.022	26.999	0.000	0.000	0.000	0.000	0.000	0.000
687	A	925	HOH	0	0.030	0.018	24.560	0.003	0.003	0.000	0.000	0.000	0.000
688	A	926	HOH	0	-0.016	-0.011	16.828	0.020	0.020	0.000	0.000	0.000	0.000
689	A	927	HOH	0	0.042	0.025	23.334	-0.008	-0.008	0.000	0.000	0.000	0.000
690	A	928	HOH	0	0.014	0.000	23.206	-0.007	-0.007	0.000	0.000	0.000	0.000
691	A	929	HOH	0	0.000	-0.005	43.648	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	930	HOH	0	-0.002	-0.015	38.704	-0.002	-0.002	0.000	0.000	0.000	0.000
693	A	931	HOH	0	-0.025	-0.034	18.439	0.007	0.007	0.000	0.000	0.000	0.000
694	A	932	HOH	0	-0.012	-0.014	28.879	0.003	0.003	0.000	0.000	0.000	0.000
695	A	933	HOH	0	-0.035	-0.024	12.640	0.011	0.011	0.000	0.000	0.000	0.000
696	A	934	HOH	0	0.033	0.020	31.753	-0.001	-0.001	0.000	0.000	0.000	0.000
697	A	936	HOH	0	-0.023	-0.024	20.817	-0.017	-0.017	0.000	0.000	0.000	0.000
698	A	937	HOH	0	-0.033	-0.027	12.580	-0.008	-0.008	0.000	0.000	0.000	0.000
699	A	938	HOH	0	-0.002	-0.008	18.324	0.005	0.005	0.000	0.000	0.000	0.000
700	A	939	HOH	0	0.002	0.000	25.995	0.002	0.002	0.000	0.000	0.000	0.000
702	A	941	HOH	0	0.022	0.000	45.534	-0.001	-0.001	0.000	0.000	0.000	0.000
703	A	942	HOH	0	-0.012	-0.012	38.291	-0.002	-0.002	0.000	0.000	0.000	0.000
704	A	943	HOH	0	0.008	0.004	7.059	-0.238	-0.238	0.000	0.000	0.000	0.000
705	A	944	HOH	0	0.016	0.000	18.540	-0.005	-0.005	0.000	0.000	0.000	0.000
706	A	946	HOH	0	0.030	0.020	39.982	-0.001	-0.001	0.000	0.000	0.000	0.000
707	A	947	HOH	0	0.011	-0.004	31.203	0.001	0.001	0.000	0.000	0.000	0.000
708	A	948	HOH	0	0.015	0.004	38.013	0.000	0.000	0.000	0.000	0.000	0.000
709	A	949	HOH	0	-0.028	-0.020	44.495	-0.001	-0.001	0.000	0.000	0.000	0.000
710	A	950	HOH	0	-0.027	-0.026	50.550	0.000	0.000	0.000	0.000	0.000	0.000
711	A	951	HOH	0	-0.026	-0.017	23.425	-0.007	-0.007	0.000	0.000	0.000	0.000
712	A	952	HOH	0	-0.006	-0.010	28.709	-0.002	-0.002	0.000	0.000	0.000	0.000
713	A	953	HOH	0	-0.022	-0.024	9.585	0.072	0.072	0.000	0.000	0.000	0.000
714	A	956	HOH	0	-0.031	-0.022	47.796	0.000	0.000	0.000	0.000	0.000	0.000
715	A	957	HOH	0	-0.010	-0.010	13.592	-0.020	-0.020	0.000	0.000	0.000	0.000
716	A	958	HOH	0	-0.046	-0.038	38.520	0.000	0.000	0.000	0.000	0.000	0.000
717	A	959	HOH	0	-0.032	-0.021	13.450	0.009	0.009	0.000	0.000	0.000	0.000
718	A	960	HOH	0	-0.024	-0.018	48.772	0.000	0.000	0.000	0.000	0.000	0.000
719	A	961	HOH	0	-0.019	-0.012	13.463	-0.040	-0.040	0.000	0.000	0.000	0.000
720	A	962	HOH	0	0.009	-0.017	13.605	0.009	0.009	0.000	0.000	0.000	0.000
721	A	963	HOH	0	0.032	0.022	9.172	-0.085	-0.085	0.000	0.000	0.000	0.000
722	A	964	HOH	0	-0.002	0.005	34.975	0.001	0.001	0.000	0.000	0.000	0.000
723	A	965	HOH	0	-0.006	-0.012	13.498	-0.041	-0.041	0.000	0.000	0.000	0.000
724	A	966	HOH	0	0.020	0.010	18.132	0.013	0.013	0.000	0.000	0.000	0.000
725	A	967	HOH	0	-0.003	-0.004	24.837	-0.006	-0.006	0.000	0.000	0.000	0.000
726	A	969	HOH	0	0.000	-0.003	23.185	0.005	0.005	0.000	0.000	0.000	0.000
727	A	970	HOH	0	0.006	0.002	19.417	-0.007	-0.007	0.000	0.000	0.000	0.000
728	A	971	HOH	0	0.002	-0.015	50.652	0.000	0.000	0.000	0.000	0.000	0.000
729	A	972	HOH	0	-0.048	-0.041	44.806	0.000	0.000	0.000	0.000	0.000	0.000
730	A	975	HOH	0	0.010	-0.005	24.233	-0.005	-0.005	0.000	0.000	0.000	0.000
731	A	976	HOH	0	-0.021	-0.015	49.765	0.001	0.001	0.000	0.000	0.000	0.000
732	A	977	HOH	0	-0.027	-0.024	24.191	-0.003	-0.003	0.000	0.000	0.000	0.000
733	A	978	HOH	0	0.027	0.021	30.970	0.002	0.002	0.000	0.000	0.000	0.000
734	A	979	HOH	0	0.039	0.016	11.338	0.033	0.033	0.000	0.000	0.000	0.000
735	A	981	HOH	0	-0.013	-0.016	29.028	0.004	0.004	0.000	0.000	0.000	0.000
736	A	982	HOH	0	-0.013	-0.013	35.792	-0.001	-0.001	0.000	0.000	0.000	0.000
737	A	983	HOH	0	0.018	0.006	30.165	-0.002	-0.002	0.000	0.000	0.000	0.000
738	A	984	HOH	0	-0.014	-0.021	21.015	0.011	0.011	0.000	0.000	0.000	0.000
739	A	985	HOH	0	-0.005	-0.006	39.591	0.001	0.001	0.000	0.000	0.000	0.000
740	A	986	HOH	0	-0.034	-0.029	7.282	-0.096	-0.096	0.000	0.000	0.000	0.000
741	A	987	HOH	0	0.027	0.013	37.136	-0.001	-0.001	0.000	0.000	0.000	0.000
742	A	989	HOH	0	-0.006	-0.008	38.291	-0.002	-0.002	0.000	0.000	0.000	0.000
743	A	990	HOH	0	-0.034	-0.039	49.856	-0.001	-0.001	0.000	0.000	0.000	0.000
744	A	991	HOH	0	0.009	-0.008	28.248	-0.004	-0.004	0.000	0.000	0.000	0.000
745	A	992	HOH	0	-0.012	-0.012	31.033	-0.002	-0.002	0.000	0.000	0.000	0.000
746	A	994	HOH	0	0.040	0.028	37.245	-0.001	-0.001	0.000	0.000	0.000	0.000
747	A	995	HOH	0	-0.021	-0.021	41.649	0.001	0.001	0.000	0.000	0.000	0.000
748	A	996	HOH	0	0.009	0.007	28.612	0.002	0.002	0.000	0.000	0.000	0.000
749	A	997	HOH	0	-0.019	-0.022	21.371	-0.009	-0.009	0.000	0.000	0.000	0.000
750	A	999	HOH	0	-0.034	-0.029	18.880	0.017	0.017	0.000	0.000	0.000	0.000
751	A	1000	HOH	0	0.011	0.000	25.400	0.008	0.008	0.000	0.000	0.000	0.000
752	A	1001	HOH	0	-0.010	-0.019	27.133	0.002	0.002	0.000	0.000	0.000	0.000
753	A	1002	HOH	0	0.012	0.007	23.551	0.000	0.000	0.000	0.000	0.000	0.000
754	A	701	JFM	0	-0.056	-0.030	17.324	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #701(A:940:HOH )