FMO DATABASE

FMODB ID: Z24GN

Calculation Name: 5RMD-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-ethyl-4-[(methylsulfonyl)amino]benzamide

ligand 3-letter code: VWY

PDB ID: 5RMD

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	745
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13206531.81214
FMO2-HF: Nuclear repulsion	12964782.611577
FMO2-HF: Total energy	-241749.200563
FMO2-MP2: Total energy	-242436.962301

3D Structure

Snapshot

Ligand structure

VWY

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.
-27.192	-26.739	12.411	-6.550	-6.313	-0.006

Interactive mode: IFIE and PIEDA for fragment #701(A:945:HOH )

Summations of interaction energy for fragment #701(A:945: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.
-27.192	-26.739	12.411	-6.55	-6.313	0.006

Interaction energy analysis for fragmet #701(A:945:HOH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	1	ALA	0	0.005	-0.014	53.152	0.000	0.000	0.000	0.000	0.000	0.000
2	A	2	VAL	0	-0.033	-0.027	53.456	0.001	0.001	0.000	0.000	0.000	0.000
3	A	3	GLY	0	0.017	0.013	49.725	-0.001	-0.001	0.000	0.000	0.000	0.000
4	A	4	ALA	0	-0.001	0.004	46.621	0.000	0.000	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.840	-0.803	44.799	0.022	0.022	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.041	0.012	40.355	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.002	-0.006	38.344	0.000	0.000	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.100	-0.093	40.308	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.005	-0.004	43.098	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.048	0.002	44.964	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.044	0.034	48.388	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.012	-0.013	50.047	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.020	-0.005	52.288	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.015	0.002	50.577	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.924	0.981	48.180	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.066	0.023	45.132	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.047	0.006	46.820	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.012	-0.012	45.623	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	CYS	0	0.006	-0.005	41.161	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.018	0.024	39.339	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.751	0.853	39.370	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.801	0.918	42.639	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.005	0.013	41.822	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.034	0.003	44.314	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.016	-0.016	42.930	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.063	0.010	46.396	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	CYS	0	0.001	0.006	48.500	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.851	0.916	46.248	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.020	-0.012	44.194	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.048	-0.024	45.258	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.023	0.025	47.527	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.791	-0.898	43.626	0.034	0.034	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.816	0.910	41.683	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.004	0.013	44.086	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.030	-0.013	46.183	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.050	-0.024	42.048	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.025	-0.018	40.594	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.010	0.001	42.722	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.036	0.000	41.624	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.892	0.948	45.992	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.001	0.021	49.621	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.001	-0.006	49.703	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.025	-0.020	50.501	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.051	0.030	52.870	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.012	-0.010	55.595	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.045	0.041	58.401	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.003	-0.006	56.094	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.061	-0.046	55.205	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.045	0.022	56.543	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.741	-0.724	59.201	0.021	0.021	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.048	-0.028	62.480	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.016	0.019	65.329	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.021	-0.008	66.650	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.017	0.002	66.295	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.055	-0.037	63.668	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.883	-0.938	59.475	0.029	0.029	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.007	-0.018	58.177	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.024	-0.008	54.723	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.832	-0.887	52.713	0.036	0.036	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.068	0.015	51.604	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.071	-0.076	51.306	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.081	-0.035	54.519	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.036	-0.009	57.118	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.013	-0.019	59.412	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.007	0.019	62.089	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.018	-0.009	63.726	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.021	0.014	67.546	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.032	-0.026	66.581	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.010	0.015	65.112	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.022	-0.032	60.521	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.044	0.004	63.339	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.058	-0.080	61.781	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.985	0.964	62.457	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.012	-0.014	64.249	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.013	-0.013	65.662	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.872	0.985	64.909	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.029	0.033	67.685	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.004	0.000	69.794	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.010	-0.001	70.356	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.018	-0.030	65.835	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.009	0.004	61.775	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.004	0.007	58.881	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.017	-0.005	56.857	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.045	0.005	53.510	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.067	0.021	55.191	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.002	0.002	54.967	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.005	0.006	50.920	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.070	-0.058	50.297	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.068	0.038	51.074	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.049	0.008	53.598	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.101	0.055	55.389	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.028	-0.009	56.409	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.014	-0.016	54.477	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.898	0.969	54.541	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.027	0.025	55.569	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.042	0.007	36.159	0.000	0.000	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.011	-0.015	36.981	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.043	0.017	34.809	0.000	0.000	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.818	-0.881	32.351	0.058	0.058	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.030	-0.001	34.208	0.002	0.002	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.052	0.031	36.947	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.031	0.030	32.675	0.001	0.001	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.010	0.014	32.169	0.003	0.003	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.036	-0.022	34.332	0.000	0.000	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.048	-0.029	37.009	0.000	0.000	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.014	0.043	32.097	0.002	0.002	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.730	-0.805	32.033	0.103	0.103	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.014	-0.021	29.282	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.023	0.002	28.666	0.007	0.007	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.038	-0.011	26.069	0.027	0.027	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.063	0.031	21.400	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.018	0.006	23.479	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.723	-0.826	25.252	0.106	0.106	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.007	-0.024	23.952	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	121	ILE	0	0.006	0.018	20.759	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.035	0.031	24.045	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.031	-0.016	27.645	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.024	-0.031	24.188	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.002	0.007	23.996	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.058	0.009	26.545	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.027	-0.003	30.202	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.711	-0.831	31.402	0.003	0.003	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.877	0.919	33.559	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.004	-0.001	33.924	0.001	0.001	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.866	0.958	27.570	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.009	0.024	32.018	0.004	0.004	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.024	0.002	34.954	0.002	0.002	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.029	0.019	31.372	0.003	0.003	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.017	-0.002	31.643	0.004	0.004	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.715	-0.841	32.688	0.022	0.022	0.000	0.000	0.000	0.000
131	A	137	THR	0	0.006	-0.006	35.470	0.000	0.000	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.067	0.006	28.836	0.001	0.001	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.927	0.979	32.965	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.033	-0.019	34.467	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.019	0.005	34.566	0.000	0.000	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.782	-0.858	29.837	0.065	0.065	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.837	-0.898	34.317	0.035	0.035	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.032	-0.014	37.611	0.000	0.000	0.000	0.000	0.000	0.000
139	A	145	PHE	0	0.009	0.002	32.796	0.000	0.000	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.794	0.879	35.308	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.013	-0.012	38.070	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.022	0.001	38.581	0.000	0.000	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.050	-0.025	32.948	0.004	0.004	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.020	0.001	39.900	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.008	-0.009	42.054	0.000	0.000	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.013	0.000	42.116	0.002	0.002	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.024	0.001	44.228	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.001	0.008	46.264	0.002	0.002	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.817	0.891	47.269	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.838	-0.914	48.961	0.023	0.023	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.048	-0.031	48.169	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.023	0.005	44.805	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.015	-0.031	44.501	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.808	-0.862	45.318	0.005	0.005	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.823	0.884	40.780	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.844	-0.906	40.978	0.019	0.019	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.062	-0.019	42.968	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.048	0.027	43.432	0.001	0.001	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.002	-0.007	40.842	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.004	-0.003	44.749	0.002	0.002	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.011	-0.019	39.145	0.000	0.000	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.809	-0.879	44.664	0.042	0.042	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.024	0.008	44.714	0.003	0.003	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.003	-0.006	45.464	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.877	0.945	42.319	-0.042	-0.042	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.020	0.004	37.152	0.000	0.000	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.944	0.957	37.613	-0.067	-0.067	0.000	0.000	0.000	0.000
168	A	174	PRO	0	-0.002	0.013	34.908	0.006	0.006	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.021	-0.017	30.174	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.010	0.011	32.327	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.067	0.018	28.035	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.878	0.924	29.421	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.034	-0.017	25.421	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.005	0.009	29.715	0.003	0.003	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.006	0.016	33.262	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	182	PHE	0	-0.005	-0.006	36.099	0.003	0.003	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.022	-0.011	39.672	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.059	0.035	43.119	0.003	0.003	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.067	-0.041	45.597	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.072	0.046	49.628	0.001	0.001	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.031	0.008	52.734	0.000	0.000	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.035	-0.048	48.123	0.000	0.000	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.060	0.006	47.402	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.048	0.029	45.213	0.000	0.000	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.893	-0.964	38.852	0.011	0.011	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.018	0.039	40.281	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.063	-0.019	34.426	0.001	0.001	0.000	0.000	0.000	0.000
188	A	200	PHE	0	-0.001	-0.013	35.873	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.841	-0.902	30.094	0.039	0.039	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.942	0.986	33.649	-0.052	-0.052	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.002	0.011	32.450	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	206	ACE	0	-0.015	-0.019	40.333	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASP	-1	-0.848	-0.936	41.345	0.041	0.041	0.000	0.000	0.000	0.000
194	A	208	ALA	0	-0.017	0.001	41.456	0.000	0.000	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.050	-0.019	37.442	0.003	0.003	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.029	0.018	36.784	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.061	-0.045	37.904	0.003	0.003	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.922	0.944	35.859	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.053	0.004	39.576	0.002	0.002	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.111	-0.063	39.164	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.018	0.013	41.534	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	216	THR	0	0.012	-0.004	44.933	0.002	0.002	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.009	0.007	46.624	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.920	0.955	48.318	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.004	0.005	45.431	0.001	0.001	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.037	-0.014	49.381	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.005	0.003	50.878	0.001	0.001	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.028	-0.007	51.590	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.809	-0.900	49.445	0.016	0.016	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.043	-0.028	47.354	0.002	0.002	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.008	-0.012	42.321	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.017	-0.008	42.593	0.003	0.003	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.007	0.011	36.251	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.030	0.010	39.312	0.001	0.001	0.000	0.000	0.000	0.000
215	A	229	SER	0	0.030	0.019	38.890	0.003	0.003	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.034	-0.006	39.776	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.020	0.004	40.376	0.002	0.002	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.011	0.009	37.589	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.036	0.019	40.180	0.001	0.001	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.039	0.010	40.184	0.001	0.001	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.045	0.019	35.106	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.060	-0.052	39.135	0.001	0.001	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.032	0.037	37.576	0.000	0.000	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.008	0.021	34.306	0.004	0.004	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.038	-0.036	29.674	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.004	0.011	26.897	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.020	0.025	31.535	0.006	0.006	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.001	-0.011	33.238	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.020	0.001	29.333	0.001	0.001	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.818	-0.875	33.328	-0.037	-0.037	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.006	0.007	29.938	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.068	-0.055	35.297	0.004	0.004	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.035	0.013	36.983	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.948	0.972	39.111	0.055	0.055	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.015	0.009	36.857	0.002	0.002	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.010	0.003	38.766	0.005	0.005	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.015	-0.007	39.872	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.017	0.018	36.850	0.002	0.002	0.000	0.000	0.000	0.000
239	A	253	TYR	0	0.014	-0.006	41.161	0.000	0.000	0.000	0.000	0.000	0.000
240	A	254	PRO	0	-0.006	0.000	38.995	0.000	0.000	0.000	0.000	0.000	0.000
241	A	255	THR	0	0.021	0.029	39.648	0.003	0.003	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.045	-0.030	40.610	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	257	ASN	0	0.008	-0.007	41.170	0.000	0.000	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.038	0.008	35.247	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.067	0.025	36.281	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.764	-0.893	34.467	-0.126	-0.126	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.861	-0.909	31.793	-0.136	-0.136	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.061	-0.018	30.378	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.067	0.041	31.464	0.001	0.001	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.002	-0.016	26.512	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.029	0.001	26.459	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.054	0.037	28.658	0.007	0.007	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.013	0.012	28.819	0.009	0.009	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.022	-0.035	24.061	0.012	0.012	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.017	0.003	28.427	0.006	0.006	0.000	0.000	0.000	0.000
256	A	270	GLN	0	0.008	0.025	31.616	0.016	0.016	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.905	0.946	25.367	0.158	0.158	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.017	-0.001	29.500	0.008	0.008	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.044	0.024	31.666	0.008	0.008	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.062	-0.031	33.972	0.006	0.006	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.022	0.007	28.183	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.839	0.941	33.541	0.042	0.042	0.000	0.000	0.000	0.000
263	A	277	TYR	0	-0.004	-0.022	27.337	0.002	0.002	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.020	0.021	27.379	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.030	-0.030	22.589	0.001	0.001	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.005	-0.006	21.927	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.033	0.009	13.450	0.019	0.019	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.024	-0.005	18.319	-0.031	-0.031	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.015	0.038	13.191	0.044	0.044	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.010	0.010	13.363	0.056	0.056	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.046	0.027	16.314	-0.043	-0.043	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.040	-0.028	16.462	0.019	0.019	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.032	0.021	19.395	0.010	0.010	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.870	0.944	18.670	0.243	0.243	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.048	0.013	23.615	0.010	0.010	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.006	0.003	26.315	0.013	0.013	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.003	0.004	25.758	0.009	0.009	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.028	0.009	27.716	0.009	0.009	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.014	0.004	29.558	0.008	0.008	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.058	0.018	31.167	0.007	0.007	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.034	-0.007	31.117	0.003	0.003	0.000	0.000	0.000	0.000
282	A	296	ALA	0	0.002	0.002	33.357	0.005	0.005	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.010	0.001	35.156	0.004	0.004	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.017	-0.008	34.989	0.001	0.001	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.035	-0.058	34.561	0.005	0.005	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.056	0.053	39.077	0.003	0.003	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.014	0.014	41.481	0.001	0.001	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.055	-0.011	39.380	0.004	0.004	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.853	0.918	41.139	0.037	0.037	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.032	-0.023	34.909	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	305	VAL	0	0.002	0.009	36.170	0.002	0.002	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.026	-0.034	31.746	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.030	-0.037	31.543	0.007	0.007	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.028	0.010	28.002	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.056	-0.012	27.834	0.003	0.003	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.005	0.006	27.191	0.005	0.005	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.093	0.026	29.929	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.048	0.049	28.007	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.050	0.032	26.470	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.022	0.012	28.050	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.711	-0.854	31.663	-0.047	-0.047	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.014	0.002	27.576	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.024	-0.009	28.403	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.048	-0.012	30.964	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.803	-0.898	31.607	-0.068	-0.068	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.819	0.931	28.306	0.140	0.140	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.030	0.004	32.205	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.022	-0.002	35.364	0.002	0.002	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.870	0.958	32.875	0.109	0.109	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.123	-0.107	31.938	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.002	0.005	36.200	0.000	0.000	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.018	-0.010	39.330	0.002	0.002	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.094	0.049	42.198	0.001	0.001	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.856	-0.912	43.186	-0.046	-0.046	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.862	0.935	44.061	0.052	0.052	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.042	-0.002	40.119	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.037	-0.031	41.345	0.004	0.004	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.835	0.903	34.891	0.035	0.035	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.032	-0.026	39.555	0.003	0.003	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.027	0.004	39.456	0.000	0.000	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.024	-0.009	39.595	0.001	0.001	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.054	0.008	42.650	0.000	0.000	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.912	0.969	43.448	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.023	0.010	41.106	0.001	0.001	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.910	0.972	36.101	0.001	0.001	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.052	-0.037	34.053	0.003	0.003	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.901	-0.936	37.319	-0.020	-0.020	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.093	-0.055	36.118	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	343	PHE	0	-0.008	-0.008	35.607	0.000	0.000	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.818	-0.898	37.745	-0.030	-0.030	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.754	0.871	36.794	0.058	0.058	0.000	0.000	0.000	0.000
332	A	346	PHE	0	-0.019	-0.010	37.350	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.918	0.949	42.642	0.035	0.035	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.045	0.041	43.007	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.066	-0.025	43.906	0.000	0.000	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.007	-0.026	45.144	0.003	0.003	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.039	-0.005	44.312	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	352	LEU	0	0.000	0.002	44.773	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.757	-0.799	43.809	-0.037	-0.037	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.055	-0.040	42.017	0.002	0.002	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.010	-0.030	38.604	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.012	0.022	39.061	0.003	0.003	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.021	0.008	34.172	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	358	CYS	0	0.016	0.013	35.524	0.005	0.005	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.004	0.029	32.787	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.081	0.029	31.134	0.002	0.002	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.028	-0.017	34.216	0.002	0.002	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.059	-0.024	36.646	0.003	0.003	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.020	0.005	35.175	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.037	0.020	39.372	0.003	0.003	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.926	-0.956	41.800	-0.013	-0.013	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.050	-0.031	41.782	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.000	-0.001	42.353	0.000	0.000	0.000	0.000	0.000	0.000
354	A	368	ALA	0	0.003	0.005	38.964	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.746	-0.820	40.207	-0.048	-0.048	0.000	0.000	0.000	0.000
356	A	370	ILE	0	-0.006	-0.022	33.847	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.006	0.019	32.812	0.003	0.003	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.009	-0.005	29.161	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.013	-0.004	28.186	0.007	0.007	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.717	-0.800	24.755	-0.128	-0.128	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.747	-0.806	22.021	-0.038	-0.038	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.022	0.014	21.575	0.019	0.019	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.021	0.007	18.713	0.004	0.004	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.047	0.023	20.613	0.027	0.027	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.011	0.003	23.299	0.009	0.009	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.025	-0.011	24.772	0.007	0.007	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.058	-0.018	26.862	-0.018	-0.018	0.000	0.000	0.000	0.000
368	A	382	TYR	0	0.003	-0.006	29.174	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.789	-0.852	29.359	0.003	0.003	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.040	-0.004	26.485	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.035	0.030	30.816	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	386	VAL	0	0.016	0.004	34.214	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.002	0.001	32.296	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.022	0.001	33.208	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	389	ALA	0	0.010	0.015	36.304	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.838	0.920	38.741	0.010	0.010	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.013	0.014	35.992	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.848	0.936	38.733	0.021	0.021	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.028	0.003	37.129	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.752	0.876	38.925	0.049	0.049	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.801	0.894	34.076	0.067	0.067	0.000	0.000	0.000	0.000
382	A	396	TYR	0	-0.002	-0.005	31.847	0.002	0.002	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.007	0.010	27.444	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.021	-0.018	25.342	0.005	0.005	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.023	0.008	23.234	-0.017	-0.017	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.025	0.003	20.784	0.020	0.020	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.707	-0.826	14.297	-0.388	-0.388	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.030	0.018	14.763	0.029	0.029	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.020	0.023	10.720	0.063	0.063	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.062	-0.036	12.248	0.038	0.038	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.006	0.016	15.040	0.045	0.045	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.029	0.033	17.251	-0.032	-0.032	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.026	0.006	20.204	0.004	0.004	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.034	-0.009	23.224	0.017	0.017	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.835	0.922	22.952	-0.080	-0.080	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.003	-0.009	25.828	0.011	0.011	0.000	0.000	0.000	0.000
397	A	411	LEU	0	-0.008	0.002	28.384	0.002	0.002	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.082	-0.008	21.925	0.004	0.004	0.000	0.000	0.000	0.000
399	A	413	THR	0	0.009	0.003	25.253	0.008	0.008	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.854	0.945	24.187	-0.121	-0.121	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.066	0.029	20.668	-0.013	-0.013	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.010	0.005	15.782	-0.014	-0.014	0.000	0.000	0.000	0.000
403	A	417	LEU	0	-0.004	0.003	18.269	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.753	-0.861	12.962	0.522	0.522	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.035	-0.002	12.724	-0.046	-0.046	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.849	-0.878	16.007	0.082	0.082	0.000	0.000	0.000	0.000
407	A	421	TYR	0	0.003	-0.012	17.989	-0.024	-0.024	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.014	0.017	15.854	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.036	0.022	21.139	-0.012	-0.012	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.040	-0.003	23.005	0.003	0.003	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.020	0.025	22.340	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.069	-0.043	18.701	-0.019	-0.019	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.880	0.936	18.835	-0.063	-0.063	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.008	0.025	20.393	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.034	-0.007	17.873	-0.009	-0.009	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.878	0.939	11.080	0.047	0.047	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.066	-0.043	16.389	0.006	0.006	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.019	-0.008	19.059	-0.008	-0.008	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.034	0.041	17.926	-0.020	-0.020	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.061	-0.029	17.437	0.023	0.023	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.792	-0.864	20.450	-0.124	-0.124	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.057	-0.002	22.443	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.029	0.007	13.391	0.004	0.004	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.042	0.000	19.082	0.001	0.001	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.087	0.032	16.175	-0.032	-0.032	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.039	-0.011	16.001	-0.062	-0.062	0.000	0.000	0.000	0.000
427	A	441	CYS	0	0.008	0.007	14.831	0.066	0.066	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.931	0.962	16.850	0.286	0.286	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.827	0.926	17.605	0.262	0.262	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.063	-0.019	14.630	0.038	0.038	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.065	0.049	15.328	-0.025	-0.025	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.073	0.022	14.111	-0.072	-0.072	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.719	-0.838	11.828	-0.558	-0.558	0.000	0.000	0.000	0.000
434	A	448	ILE	0	-0.009	-0.002	9.993	-0.226	-0.226	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.043	-0.023	9.501	-0.193	-0.193	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.803	-0.900	8.936	-1.335	-1.335	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.060	-0.023	5.426	-0.666	-0.666	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.021	0.000	4.458	-1.954	-1.908	-0.001	-0.009	-0.036	0.000
439	A	453	SER	0	-0.041	-0.037	6.373	-0.118	-0.118	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.032	0.024	3.502	0.334	0.509	0.007	-0.064	-0.118	0.000
441	A	455	LEU	0	-0.070	-0.001	2.440	-6.342	-3.392	1.957	-2.679	-2.228	0.015
442	A	456	VAL	0	-0.031	-0.026	3.344	2.197	1.983	0.030	0.390	-0.205	0.002
443	A	457	TYR	0	-0.053	-0.050	6.741	0.423	0.423	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.795	-0.890	6.860	-0.861	-0.861	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.034	-0.021	5.891	-0.021	-0.021	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.852	0.923	8.538	1.120	1.120	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.059	-0.011	10.679	0.175	0.175	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.866	0.937	11.293	0.903	0.903	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.005	-0.007	13.936	0.048	0.048	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.017	0.020	15.484	0.023	0.023	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.783	0.894	18.436	0.311	0.311	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.775	-0.880	18.025	-0.379	-0.379	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.891	0.933	13.426	0.566	0.566	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.046	-0.027	17.503	0.030	0.030	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.018	0.027	18.314	0.037	0.037	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.003	0.023	19.074	0.055	0.055	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.042	0.002	14.316	0.006	0.006	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.067	0.029	16.007	-0.015	-0.015	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.780	0.891	10.238	0.037	0.037	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.020	0.014	14.994	0.002	0.002	0.000	0.000	0.000	0.000
461	A	475	PHE	0	-0.024	-0.002	14.451	0.024	0.024	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.046	0.015	16.845	-0.013	-0.013	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.869	0.932	16.956	-0.414	-0.414	0.000	0.000	0.000	0.000
464	A	478	GLY	0	-0.008	0.016	20.553	-0.005	-0.005	0.000	0.000	0.000	0.000
465	A	479	VAL	0	0.007	-0.006	24.020	0.007	0.007	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.006	0.018	22.235	-0.009	-0.009	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.041	-0.006	25.760	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.020	-0.008	24.702	0.003	0.003	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.901	-0.930	29.360	0.067	0.067	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.037	0.012	30.824	0.000	0.000	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.017	0.003	27.305	0.003	0.003	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.085	-0.041	25.992	0.015	0.015	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.054	0.038	23.172	-0.005	-0.005	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.024	-0.011	25.312	-0.014	-0.014	0.000	0.000	0.000	0.000
475	A	489	ASN	0	0.004	-0.028	21.962	-0.007	-0.007	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.968	0.975	25.116	-0.078	-0.078	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.007	0.012	25.701	-0.011	-0.011	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.025	0.011	18.742	-0.023	-0.023	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.010	-0.002	23.531	-0.014	-0.014	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.013	-0.006	25.903	-0.012	-0.012	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.034	0.013	22.189	-0.010	-0.010	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.001	0.010	22.415	-0.013	-0.013	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.933	0.959	24.897	-0.041	-0.041	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.816	-0.890	27.472	0.010	0.010	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.045	0.026	22.502	-0.005	-0.005	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.006	-0.001	26.305	-0.011	-0.011	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.100	-0.050	28.265	-0.005	-0.005	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.871	0.923	28.536	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.039	0.023	25.827	-0.018	-0.018	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.073	0.030	27.888	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.012	0.014	27.438	0.001	0.001	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.027	-0.032	19.478	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.910	0.962	26.521	0.045	0.045	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.893	0.957	26.997	0.109	0.109	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.049	-0.019	23.420	-0.006	-0.006	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.013	-0.003	23.020	0.010	0.010	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.004	0.004	22.353	-0.008	-0.008	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.013	-0.026	18.397	0.001	0.001	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.011	-0.010	19.083	0.015	0.015	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.025	-0.018	16.647	-0.012	-0.012	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.044	0.033	19.392	0.008	0.008	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.010	-0.006	23.169	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.035	0.038	26.533	-0.008	-0.008	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.058	0.025	22.646	-0.008	-0.008	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.011	-0.001	23.556	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	520	ALA	0	-0.002	0.003	26.471	-0.010	-0.010	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.024	-0.019	28.742	-0.006	-0.006	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.026	0.007	26.170	-0.005	-0.005	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.020	0.005	28.256	-0.007	-0.007	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.910	0.954	30.757	-0.022	-0.022	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.042	-0.023	30.695	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.033	-0.013	26.242	-0.003	-0.003	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.014	0.008	30.608	-0.006	-0.006	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.053	-0.011	25.727	-0.004	-0.004	0.000	0.000	0.000	0.000
515	A	529	PRO	0	-0.006	0.003	27.454	0.007	0.007	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.008	-0.007	25.795	0.000	0.000	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.033	0.050	22.702	0.004	0.004	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.006	0.015	21.981	0.008	0.008	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.059	0.020	15.572	-0.019	-0.019	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.735	-0.799	18.831	0.074	0.074	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.028	-0.014	20.682	-0.012	-0.012	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.025	-0.017	19.240	-0.020	-0.020	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.020	0.001	18.031	-0.030	-0.030	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.010	0.014	19.906	0.009	0.009	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.022	0.000	21.863	-0.009	-0.009	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.829	-0.908	20.691	-0.226	-0.226	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.062	0.013	21.286	0.025	0.025	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.844	-0.896	21.531	-0.157	-0.157	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.011	-0.031	21.383	-0.021	-0.021	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.012	0.007	17.614	0.016	0.016	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.031	0.010	19.354	-0.012	-0.012	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.033	0.007	13.771	0.010	0.010	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.025	0.028	17.534	0.002	0.002	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.091	0.027	12.402	-0.033	-0.033	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.075	-0.031	16.746	0.012	0.012	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.075	0.038	18.702	-0.024	-0.024	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.799	-0.822	15.433	0.480	0.480	0.000	0.000	0.000	0.000
538	A	552	THR	0	0.003	0.001	16.666	-0.022	-0.022	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.094	0.041	15.207	0.055	0.055	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.007	-0.001	14.958	0.059	0.059	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.030	-0.043	15.734	0.014	0.014	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.024	0.016	11.400	-0.070	-0.070	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.060	0.064	10.491	0.151	0.151	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.069	0.021	6.505	-0.158	-0.158	0.000	0.000	0.000	0.000
545	A	559	ASN	0	-0.003	-0.003	8.988	-0.195	-0.195	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.789	0.867	11.701	-0.308	-0.308	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.059	0.013	7.272	-0.072	-0.072	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.007	-0.025	8.957	-0.268	-0.268	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.031	0.007	10.192	-0.090	-0.090	0.000	0.000	0.000	0.000
550	A	564	ALA	0	0.011	0.016	13.239	-0.033	-0.033	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.009	-0.010	8.454	-0.020	-0.020	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.021	-0.023	11.536	-0.010	-0.010	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.827	0.902	14.121	0.212	0.212	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.025	0.024	16.483	0.022	0.022	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.860	0.920	17.588	0.112	0.112	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.030	-0.009	20.291	-0.019	-0.019	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.054	0.038	19.004	-0.023	-0.023	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.031	-0.018	13.965	0.006	0.006	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.004	0.025	17.204	-0.012	-0.012	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.040	-0.007	12.257	0.006	0.006	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.011	0.011	15.500	0.009	0.009	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.034	-0.011	10.410	-0.027	-0.027	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.027	-0.013	14.961	-0.028	-0.028	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.769	-0.881	10.329	1.167	1.167	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.819	0.915	11.662	-0.486	-0.486	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.718	-0.815	6.477	3.937	3.937	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.017	-0.007	6.132	0.102	0.102	0.000	0.000	0.000	0.000
568	A	582	TYR	0	0.004	-0.008	7.693	-0.412	-0.412	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.777	-0.865	8.842	0.268	0.268	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.849	0.949	2.429	-17.026	-15.380	1.961	-1.521	-2.086	0.023
571	A	585	LEU	0	-0.024	0.012	5.343	-1.070	-1.060	-0.001	0.001	-0.010	0.000
572	A	586	GLN	0	-0.021	0.004	5.729	0.688	0.688	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.038	-0.043	9.428	0.006	0.006	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.055	0.031	12.778	0.043	0.043	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.026	-0.009	15.418	0.008	0.008	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.028	-0.015	16.838	-0.009	-0.009	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.930	-0.968	19.940	0.045	0.045	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.941	-0.972	22.776	0.067	0.067	0.000	0.000	0.000	0.000
579	A	803	HOH	0	0.004	0.000	20.552	-0.016	-0.016	0.000	0.000	0.000	0.000
580	A	804	HOH	0	-0.018	-0.019	39.649	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	805	HOH	0	-0.009	-0.013	9.782	-0.008	-0.008	0.000	0.000	0.000	0.000
582	A	806	HOH	0	-0.030	-0.014	29.480	0.001	0.001	0.000	0.000	0.000	0.000
583	A	807	HOH	0	0.011	0.005	27.352	0.001	0.001	0.000	0.000	0.000	0.000
584	A	808	HOH	0	-0.025	-0.037	40.973	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	809	HOH	0	-0.046	-0.035	26.529	-0.002	-0.002	0.000	0.000	0.000	0.000
586	A	811	HOH	0	-0.025	-0.023	24.261	-0.004	-0.004	0.000	0.000	0.000	0.000
587	A	812	HOH	0	-0.031	-0.026	67.972	0.000	0.000	0.000	0.000	0.000	0.000
588	A	813	HOH	0	-0.012	-0.004	20.052	0.004	0.004	0.000	0.000	0.000	0.000
589	A	814	HOH	0	0.027	0.017	53.548	0.000	0.000	0.000	0.000	0.000	0.000
590	A	815	HOH	0	-0.053	-0.059	33.009	0.002	0.002	0.000	0.000	0.000	0.000
591	A	816	HOH	0	-0.030	-0.038	44.453	0.001	0.001	0.000	0.000	0.000	0.000
592	A	817	HOH	0	-0.029	-0.039	34.202	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	818	HOH	0	-0.022	-0.014	23.560	-0.004	-0.004	0.000	0.000	0.000	0.000
594	A	819	HOH	0	-0.005	-0.017	22.733	0.003	0.003	0.000	0.000	0.000	0.000
595	A	820	HOH	0	0.012	0.005	13.367	-0.011	-0.011	0.000	0.000	0.000	0.000
596	A	821	HOH	0	0.010	-0.001	4.164	-1.310	-1.236	0.000	-0.045	-0.029	0.000
597	A	822	HOH	0	0.008	-0.015	19.390	-0.011	-0.011	0.000	0.000	0.000	0.000
598	A	823	HOH	0	-0.040	-0.042	44.354	0.000	0.000	0.000	0.000	0.000	0.000
599	A	824	HOH	0	-0.022	-0.031	17.264	0.022	0.022	0.000	0.000	0.000	0.000
600	A	826	HOH	0	0.008	-0.013	32.666	0.000	0.000	0.000	0.000	0.000	0.000
601	A	827	HOH	0	-0.008	-0.036	19.955	-0.004	-0.004	0.000	0.000	0.000	0.000
602	A	829	HOH	0	-0.025	-0.024	31.232	-0.003	-0.003	0.000	0.000	0.000	0.000
603	A	830	HOH	0	-0.025	-0.021	22.559	0.005	0.005	0.000	0.000	0.000	0.000
604	A	831	HOH	0	-0.030	-0.039	21.981	0.007	0.007	0.000	0.000	0.000	0.000
605	A	832	HOH	0	0.001	-0.010	35.811	-0.002	-0.002	0.000	0.000	0.000	0.000
606	A	833	HOH	0	-0.026	-0.020	24.886	0.002	0.002	0.000	0.000	0.000	0.000
607	A	834	HOH	0	-0.035	-0.031	29.829	-0.002	-0.002	0.000	0.000	0.000	0.000
608	A	835	HOH	0	-0.028	-0.017	29.834	-0.005	-0.005	0.000	0.000	0.000	0.000
609	A	836	HOH	0	-0.008	-0.010	31.682	-0.002	-0.002	0.000	0.000	0.000	0.000
610	A	837	HOH	0	-0.013	-0.015	70.582	0.000	0.000	0.000	0.000	0.000	0.000
611	A	839	HOH	0	0.008	0.002	31.343	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	840	HOH	0	-0.003	-0.009	26.733	0.006	0.006	0.000	0.000	0.000	0.000
613	A	841	HOH	0	-0.029	-0.023	21.986	-0.010	-0.010	0.000	0.000	0.000	0.000
614	A	842	HOH	0	-0.033	-0.040	26.016	0.003	0.003	0.000	0.000	0.000	0.000
615	A	843	HOH	0	-0.031	-0.048	22.721	-0.008	-0.008	0.000	0.000	0.000	0.000
616	A	844	HOH	0	-0.032	-0.034	8.256	-0.087	-0.087	0.000	0.000	0.000	0.000
617	A	845	HOH	0	-0.064	-0.045	23.724	0.005	0.005	0.000	0.000	0.000	0.000
618	A	846	HOH	0	-0.037	-0.027	23.326	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	847	HOH	0	-0.047	-0.042	5.465	0.919	0.925	0.000	0.000	-0.006	0.000
620	A	848	HOH	0	-0.031	-0.037	25.154	-0.004	-0.004	0.000	0.000	0.000	0.000
621	A	849	HOH	0	0.004	0.002	18.608	-0.004	-0.004	0.000	0.000	0.000	0.000
622	A	850	HOH	0	-0.014	-0.017	27.431	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	852	HOH	0	-0.014	-0.021	37.531	0.000	0.000	0.000	0.000	0.000	0.000
624	A	854	HOH	0	-0.016	-0.029	11.658	-0.045	-0.045	0.000	0.000	0.000	0.000
625	A	855	HOH	0	0.015	-0.002	19.745	-0.002	-0.002	0.000	0.000	0.000	0.000
626	A	856	HOH	0	-0.032	-0.030	27.445	0.007	0.007	0.000	0.000	0.000	0.000
627	A	858	HOH	0	-0.004	-0.006	27.330	-0.006	-0.006	0.000	0.000	0.000	0.000
628	A	859	HOH	0	-0.029	-0.026	8.122	0.241	0.241	0.000	0.000	0.000	0.000
629	A	860	HOH	0	-0.039	-0.035	5.419	0.886	0.891	0.000	0.000	-0.006	0.000
630	A	861	HOH	0	-0.017	-0.029	22.227	0.009	0.009	0.000	0.000	0.000	0.000
631	A	863	HOH	0	-0.013	-0.011	1.822	-8.778	-13.031	8.458	-2.622	-1.582	-0.034
632	A	864	HOH	0	-0.002	-0.028	46.714	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	865	HOH	0	-0.009	-0.008	38.008	0.001	0.001	0.000	0.000	0.000	0.000
634	A	866	HOH	0	-0.020	-0.019	32.213	0.002	0.002	0.000	0.000	0.000	0.000
635	A	867	HOH	0	0.004	-0.001	27.049	0.000	0.000	0.000	0.000	0.000	0.000
636	A	868	HOH	0	-0.021	-0.033	39.439	-0.002	-0.002	0.000	0.000	0.000	0.000
637	A	869	HOH	0	-0.011	-0.021	29.047	0.001	0.001	0.000	0.000	0.000	0.000
638	A	870	HOH	0	-0.001	-0.005	10.186	0.075	0.075	0.000	0.000	0.000	0.000
639	A	871	HOH	0	0.009	0.002	11.294	0.046	0.046	0.000	0.000	0.000	0.000
640	A	872	HOH	0	0.019	0.006	21.380	0.013	0.013	0.000	0.000	0.000	0.000
641	A	873	HOH	0	-0.025	-0.036	28.542	0.003	0.003	0.000	0.000	0.000	0.000
642	A	874	HOH	0	0.047	0.028	31.296	-0.002	-0.002	0.000	0.000	0.000	0.000
643	A	875	HOH	0	0.003	0.006	16.165	-0.001	-0.001	0.000	0.000	0.000	0.000
644	A	876	HOH	0	0.011	-0.014	32.011	0.001	0.001	0.000	0.000	0.000	0.000
645	A	877	HOH	0	-0.026	-0.029	22.047	-0.002	-0.002	0.000	0.000	0.000	0.000
646	A	878	HOH	0	-0.032	-0.033	26.306	-0.006	-0.006	0.000	0.000	0.000	0.000
647	A	880	HOH	0	-0.010	-0.018	13.665	-0.016	-0.016	0.000	0.000	0.000	0.000
648	A	881	HOH	0	-0.032	-0.033	30.538	-0.001	-0.001	0.000	0.000	0.000	0.000
649	A	882	HOH	0	-0.031	-0.031	26.814	0.002	0.002	0.000	0.000	0.000	0.000
650	A	883	HOH	0	-0.011	-0.013	28.812	-0.005	-0.005	0.000	0.000	0.000	0.000
651	A	884	HOH	0	-0.062	-0.048	16.281	0.007	0.007	0.000	0.000	0.000	0.000
652	A	885	HOH	0	0.010	-0.010	37.406	0.000	0.000	0.000	0.000	0.000	0.000
653	A	887	HOH	0	0.013	-0.009	25.706	0.004	0.004	0.000	0.000	0.000	0.000
654	A	888	HOH	0	-0.033	-0.027	20.766	-0.001	-0.001	0.000	0.000	0.000	0.000
655	A	889	HOH	0	0.036	0.021	26.578	0.002	0.002	0.000	0.000	0.000	0.000
656	A	890	HOH	0	-0.023	-0.016	7.132	-0.026	-0.026	0.000	0.000	0.000	0.000
657	A	891	HOH	0	-0.036	-0.032	26.342	0.004	0.004	0.000	0.000	0.000	0.000
658	A	892	HOH	0	-0.034	-0.026	29.564	-0.003	-0.003	0.000	0.000	0.000	0.000
659	A	893	HOH	0	-0.043	-0.037	22.225	-0.009	-0.009	0.000	0.000	0.000	0.000
660	A	894	HOH	0	-0.001	-0.019	32.071	-0.003	-0.003	0.000	0.000	0.000	0.000
661	A	895	HOH	0	0.013	0.012	23.359	0.010	0.010	0.000	0.000	0.000	0.000
662	A	896	HOH	0	0.019	0.012	59.431	0.000	0.000	0.000	0.000	0.000	0.000
663	A	898	HOH	0	-0.047	-0.036	12.334	-0.049	-0.049	0.000	0.000	0.000	0.000
664	A	899	HOH	0	0.010	0.000	47.774	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	900	HOH	0	-0.021	-0.019	4.430	0.424	0.432	0.000	-0.001	-0.007	0.000
666	A	903	HOH	0	-0.036	-0.032	19.621	0.009	0.009	0.000	0.000	0.000	0.000
667	A	904	HOH	0	0.005	-0.003	18.373	0.009	0.009	0.000	0.000	0.000	0.000
668	A	905	HOH	0	-0.044	-0.037	14.894	0.005	0.005	0.000	0.000	0.000	0.000
669	A	907	HOH	0	-0.021	-0.012	24.483	-0.005	-0.005	0.000	0.000	0.000	0.000
670	A	908	HOH	0	-0.025	-0.036	32.758	-0.002	-0.002	0.000	0.000	0.000	0.000
671	A	909	HOH	0	-0.017	-0.014	10.994	-0.025	-0.025	0.000	0.000	0.000	0.000
672	A	912	HOH	0	-0.011	-0.015	23.839	0.006	0.006	0.000	0.000	0.000	0.000
673	A	913	HOH	0	-0.020	-0.017	27.452	0.001	0.001	0.000	0.000	0.000	0.000
674	A	914	HOH	0	0.011	0.004	24.749	-0.001	-0.001	0.000	0.000	0.000	0.000
675	A	915	HOH	0	-0.008	-0.004	39.283	0.001	0.001	0.000	0.000	0.000	0.000
676	A	916	HOH	0	0.015	0.006	20.975	-0.009	-0.009	0.000	0.000	0.000	0.000
677	A	917	HOH	0	0.016	0.001	21.403	0.011	0.011	0.000	0.000	0.000	0.000
678	A	918	HOH	0	-0.004	-0.010	33.913	0.000	0.000	0.000	0.000	0.000	0.000
679	A	919	HOH	0	-0.011	-0.023	30.090	0.004	0.004	0.000	0.000	0.000	0.000
680	A	920	HOH	0	-0.029	-0.022	24.980	0.005	0.005	0.000	0.000	0.000	0.000
681	A	921	HOH	0	-0.046	-0.032	11.868	-0.048	-0.048	0.000	0.000	0.000	0.000
682	A	922	HOH	0	-0.003	-0.016	39.243	-0.002	-0.002	0.000	0.000	0.000	0.000
683	A	923	HOH	0	-0.030	-0.035	54.185	0.000	0.000	0.000	0.000	0.000	0.000
684	A	924	HOH	0	-0.015	-0.022	14.953	-0.026	-0.026	0.000	0.000	0.000	0.000
685	A	925	HOH	0	-0.008	-0.023	27.868	0.000	0.000	0.000	0.000	0.000	0.000
686	A	926	HOH	0	0.003	0.002	19.651	0.012	0.012	0.000	0.000	0.000	0.000
687	A	928	HOH	0	0.026	0.012	23.896	0.007	0.007	0.000	0.000	0.000	0.000
688	A	929	HOH	0	0.012	0.001	21.448	0.012	0.012	0.000	0.000	0.000	0.000
689	A	930	HOH	0	-0.013	-0.006	13.920	-0.009	-0.009	0.000	0.000	0.000	0.000
690	A	931	HOH	0	-0.025	-0.030	32.205	0.004	0.004	0.000	0.000	0.000	0.000
691	A	932	HOH	0	-0.059	-0.054	23.034	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	934	HOH	0	0.011	0.000	17.538	-0.001	-0.001	0.000	0.000	0.000	0.000
693	A	935	HOH	0	0.009	-0.005	10.405	-0.056	-0.056	0.000	0.000	0.000	0.000
694	A	936	HOH	0	0.033	0.018	31.311	-0.002	-0.002	0.000	0.000	0.000	0.000
695	A	939	HOH	0	-0.019	-0.014	25.102	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	940	HOH	0	0.009	-0.010	20.686	-0.005	-0.005	0.000	0.000	0.000	0.000
697	A	941	HOH	0	-0.056	-0.038	44.854	0.000	0.000	0.000	0.000	0.000	0.000
698	A	942	HOH	0	-0.005	-0.007	46.677	-0.001	-0.001	0.000	0.000	0.000	0.000
699	A	943	HOH	0	-0.029	-0.024	29.034	-0.003	-0.003	0.000	0.000	0.000	0.000
700	A	944	HOH	0	0.021	0.010	26.042	0.006	0.006	0.000	0.000	0.000	0.000
702	A	948	HOH	0	-0.018	-0.028	14.082	-0.020	-0.020	0.000	0.000	0.000	0.000
703	A	949	HOH	0	0.004	-0.012	27.855	0.003	0.003	0.000	0.000	0.000	0.000
704	A	950	HOH	0	-0.029	-0.025	20.368	0.009	0.009	0.000	0.000	0.000	0.000
705	A	951	HOH	0	0.035	0.008	15.424	-0.027	-0.027	0.000	0.000	0.000	0.000
706	A	952	HOH	0	0.012	-0.001	39.313	0.000	0.000	0.000	0.000	0.000	0.000
707	A	954	HOH	0	-0.007	-0.012	25.575	0.003	0.003	0.000	0.000	0.000	0.000
708	A	955	HOH	0	0.042	0.025	55.119	-0.001	-0.001	0.000	0.000	0.000	0.000
709	A	956	HOH	0	-0.008	-0.017	24.783	0.006	0.006	0.000	0.000	0.000	0.000
710	A	957	HOH	0	-0.010	-0.008	20.129	-0.014	-0.014	0.000	0.000	0.000	0.000
711	A	958	HOH	0	-0.021	-0.012	27.221	0.003	0.003	0.000	0.000	0.000	0.000
712	A	959	HOH	0	0.014	0.000	19.937	0.018	0.018	0.000	0.000	0.000	0.000
713	A	960	HOH	0	-0.029	-0.026	40.367	0.000	0.000	0.000	0.000	0.000	0.000
714	A	961	HOH	0	0.031	0.016	24.285	-0.003	-0.003	0.000	0.000	0.000	0.000
715	A	962	HOH	0	-0.002	-0.004	33.596	0.001	0.001	0.000	0.000	0.000	0.000
716	A	963	HOH	0	0.033	0.028	40.567	-0.002	-0.002	0.000	0.000	0.000	0.000
717	A	965	HOH	0	-0.020	-0.022	17.186	-0.016	-0.016	0.000	0.000	0.000	0.000
718	A	966	HOH	0	-0.033	-0.028	32.663	0.004	0.004	0.000	0.000	0.000	0.000
719	A	967	HOH	0	-0.032	-0.031	16.634	-0.007	-0.007	0.000	0.000	0.000	0.000
720	A	969	HOH	0	-0.001	-0.006	16.654	-0.031	-0.031	0.000	0.000	0.000	0.000
721	A	970	HOH	0	-0.028	-0.020	29.013	0.002	0.002	0.000	0.000	0.000	0.000
722	A	971	HOH	0	-0.011	-0.013	39.299	-0.002	-0.002	0.000	0.000	0.000	0.000
723	A	975	HOH	0	0.038	0.022	46.984	0.000	0.000	0.000	0.000	0.000	0.000
724	A	977	HOH	0	0.006	-0.020	29.340	-0.002	-0.002	0.000	0.000	0.000	0.000
725	A	978	HOH	0	0.002	-0.004	37.590	-0.002	-0.002	0.000	0.000	0.000	0.000
726	A	980	HOH	0	-0.025	-0.024	71.564	0.000	0.000	0.000	0.000	0.000	0.000
727	A	981	HOH	0	-0.019	-0.019	29.490	-0.003	-0.003	0.000	0.000	0.000	0.000
728	A	983	HOH	0	-0.007	-0.014	26.631	0.001	0.001	0.000	0.000	0.000	0.000
729	A	984	HOH	0	0.043	0.020	29.299	0.000	0.000	0.000	0.000	0.000	0.000
730	A	985	HOH	0	0.044	0.020	32.490	0.002	0.002	0.000	0.000	0.000	0.000
731	A	987	HOH	0	-0.007	-0.010	38.725	0.001	0.001	0.000	0.000	0.000	0.000
732	A	989	HOH	0	-0.001	-0.006	14.126	-0.020	-0.020	0.000	0.000	0.000	0.000
733	A	990	HOH	0	0.004	-0.002	23.215	0.000	0.000	0.000	0.000	0.000	0.000
734	A	991	HOH	0	-0.018	-0.028	20.147	-0.001	-0.001	0.000	0.000	0.000	0.000
735	A	993	HOH	0	-0.028	-0.027	9.200	0.008	0.008	0.000	0.000	0.000	0.000
736	A	994	HOH	0	0.000	-0.005	24.046	-0.007	-0.007	0.000	0.000	0.000	0.000
737	A	995	HOH	0	0.006	-0.003	39.275	-0.001	-0.001	0.000	0.000	0.000	0.000
738	A	997	HOH	0	-0.018	-0.026	29.491	-0.004	-0.004	0.000	0.000	0.000	0.000
739	A	998	HOH	0	0.039	0.028	28.217	-0.002	-0.002	0.000	0.000	0.000	0.000
740	A	1000	HOH	0	-0.015	-0.022	36.331	-0.001	-0.001	0.000	0.000	0.000	0.000
741	A	1001	HOH	0	-0.005	-0.013	26.674	0.003	0.003	0.000	0.000	0.000	0.000
742	A	1003	HOH	0	-0.003	-0.008	10.783	0.041	0.041	0.000	0.000	0.000	0.000
743	A	1004	HOH	0	-0.003	-0.005	25.571	-0.002	-0.002	0.000	0.000	0.000	0.000
744	A	1005	HOH	0	0.034	0.023	38.833	0.000	0.000	0.000	0.000	0.000	0.000
745	A	701	VWY	0	-0.058	-0.034	39.184	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #701(A:945:HOH )