FMO DATABASE

FMODB ID: MMQ2Z

Calculation Name: 5RMH-A-Xray89

Preferred Name:

Target Type:

Ligand Name: [(4s)-4-methylazepan-1-yl](1,3-thiazol-4-yl)methanone

ligand 3-letter code: VX4

PDB ID: 5RMH

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	765
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13387115.145595
FMO2-HF: Nuclear repulsion	13143954.683898
FMO2-HF: Total energy	-243160.461697
FMO2-MP2: Total energy	-243851.409354

3D Structure

Snapshot

Ligand structure

VX4

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.
-28.202	-29.518	12.852	-5.938	-5.599	-0.009

Interactive mode: IFIE and PIEDA for fragment #701(A:935:HOH )

Summations of interaction energy for fragment #701(A:935: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.
-28.202	-29.518	12.852	-5.938	-5.599	0.009

Interaction energy analysis for fragmet #701(A:935:HOH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.003

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	0.016	-0.001	20.144	-0.013	-0.013	0.000	0.000	0.000	0.000
2	A	2	VAL	0	-0.018	-0.032	20.342	0.025	0.025	0.000	0.000	0.000	0.000
3	A	3	GLY	0	0.039	0.028	17.952	-0.041	-0.041	0.000	0.000	0.000	0.000
4	A	4	ALA	0	-0.013	-0.003	16.671	0.049	0.049	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.809	-0.759	17.428	-0.349	-0.349	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.027	-0.012	15.183	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.021	-0.043	17.413	0.004	0.004	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.134	-0.118	20.523	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.008	-0.002	17.527	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.041	-0.006	20.069	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.004	-0.004	19.465	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.007	0.001	22.186	0.038	0.038	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.002	0.003	22.459	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.021	-0.006	23.766	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.936	0.980	18.940	0.250	0.250	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.078	-0.006	21.068	0.037	0.037	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.034	-0.007	21.260	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.000	-0.008	23.491	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.057	0.004	19.091	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.016	0.016	16.689	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.758	0.846	9.828	0.444	0.444	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.883	0.957	15.258	0.126	0.126	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.027	0.030	16.370	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.045	0.014	16.358	0.047	0.047	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.023	-0.013	19.084	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.073	0.019	22.152	0.023	0.023	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.008	-0.010	24.872	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.846	0.917	28.327	0.152	0.152	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.046	0.007	23.680	0.015	0.015	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.047	-0.019	25.608	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.032	0.030	26.474	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.776	-0.889	28.494	-0.130	-0.130	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.812	0.914	24.015	0.171	0.171	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.006	0.002	27.303	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.023	-0.011	29.507	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.032	-0.014	29.940	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.046	-0.022	26.594	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.035	0.018	29.228	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.007	-0.022	22.739	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.910	0.955	27.851	0.085	0.085	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.020	0.034	26.204	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.020	0.003	25.983	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.024	-0.021	22.312	0.013	0.013	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.035	0.035	24.057	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.000	-0.007	24.707	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.040	0.035	26.439	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.003	-0.011	27.799	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.033	-0.020	28.755	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.025	-0.001	31.197	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.775	-0.755	33.698	-0.069	-0.069	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.055	-0.038	34.978	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.001	0.009	38.360	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.014	-0.016	40.776	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.011	0.001	41.071	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.060	-0.034	40.137	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.891	-0.939	37.177	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.021	0.000	36.600	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.022	-0.028	31.621	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.829	-0.886	32.057	-0.094	-0.094	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.050	0.002	30.454	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.063	-0.071	33.114	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.095	-0.032	35.863	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.000	0.011	33.861	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.014	-0.020	37.567	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.016	0.018	36.053	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.015	-0.019	38.720	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.007	0.005	41.560	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.014	-0.026	37.116	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.008	0.017	36.177	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.030	-0.032	31.547	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.069	0.021	37.206	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.058	-0.066	39.708	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.977	0.961	40.748	0.054	0.054	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.027	-0.023	43.899	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.008	-0.019	42.312	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.862	0.976	42.937	0.064	0.064	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.043	0.045	43.672	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.010	0.001	46.754	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.005	0.000	45.601	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.010	-0.026	42.520	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.001	0.015	39.580	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.009	-0.001	39.384	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.007	-0.005	33.172	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.046	-0.003	33.911	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.050	0.015	35.615	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.017	-0.011	36.434	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.032	0.031	34.681	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.020	-0.027	31.866	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.050	0.032	29.405	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.001	-0.002	30.700	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.083	0.024	29.140	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.044	-0.008	27.059	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.001	-0.022	24.955	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.949	0.976	29.007	0.125	0.125	0.000	0.000	0.000	0.000
95	A	95	NME	0	-0.006	0.017	31.272	0.007	0.007	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.042	0.004	24.321	0.000	0.000	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.001	-0.008	24.625	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.044	0.012	25.461	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.802	-0.872	22.848	-0.140	-0.140	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.008	-0.006	18.722	0.000	0.000	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.039	0.017	22.012	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.039	0.037	24.534	0.006	0.006	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.018	0.022	17.736	0.008	0.008	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.026	-0.014	20.062	0.002	0.002	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.019	-0.019	21.153	0.010	0.010	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.007	0.051	21.528	0.009	0.009	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.764	-0.823	22.538	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.023	-0.022	18.221	0.013	0.013	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.004	-0.019	22.104	0.019	0.019	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.014	-0.009	25.206	0.012	0.012	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.048	0.018	24.462	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.010	-0.003	24.406	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.764	-0.849	22.049	-0.045	-0.045	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.024	-0.019	18.336	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	121	ILE	0	0.003	0.015	20.373	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.038	0.042	21.946	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.016	-0.010	16.917	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.027	-0.028	17.036	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	125	THR	0	-0.032	-0.025	19.062	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.037	0.027	18.033	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.015	-0.002	18.596	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.683	-0.822	13.678	-0.366	-0.366	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.917	0.958	14.031	0.429	0.429	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.009	-0.001	14.495	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.829	0.938	14.071	0.223	0.223	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.008	0.011	8.880	0.063	0.063	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.028	0.014	11.159	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.021	0.001	13.706	0.043	0.043	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.008	-0.008	10.683	0.056	0.056	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.768	-0.861	8.868	-0.872	-0.872	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.027	-0.028	11.067	0.095	0.095	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.061	0.021	14.503	0.050	0.050	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.955	0.987	8.637	-0.702	-0.702	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.001	0.004	13.127	0.059	0.059	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.008	-0.010	14.379	0.026	0.026	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.732	-0.804	14.901	0.187	0.187	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.786	-0.868	13.474	0.386	0.386	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.005	-0.014	16.805	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	145	PHE	0	-0.009	0.015	19.551	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.807	0.880	16.012	-0.358	-0.358	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.021	-0.007	20.551	0.002	0.002	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.034	-0.020	23.566	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.039	-0.022	23.558	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.017	-0.002	27.667	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.014	-0.021	28.453	0.012	0.012	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.021	-0.003	30.225	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.015	0.000	32.049	0.005	0.005	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.005	0.001	34.065	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.856	0.921	36.495	-0.078	-0.078	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.834	-0.913	40.173	0.069	0.069	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.013	-0.003	37.938	0.004	0.004	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.050	-0.006	40.218	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.016	-0.035	39.771	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.809	-0.871	37.110	0.122	0.122	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.818	0.889	35.072	-0.112	-0.112	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.857	-0.910	35.917	0.109	0.109	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.035	-0.017	33.556	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	164	HIS	0	-0.032	-0.024	38.016	0.000	0.000	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.019	-0.010	32.795	0.002	0.002	0.000	0.000	0.000	0.000
160	A	166	SER	0	0.013	0.012	36.759	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.018	-0.022	29.871	0.006	0.006	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.795	-0.869	31.475	0.074	0.074	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.019	0.007	34.949	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.006	-0.007	36.207	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.889	0.951	29.022	-0.072	-0.072	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.022	0.002	29.599	0.002	0.002	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.948	0.960	30.663	-0.067	-0.067	0.000	0.000	0.000	0.000
168	A	174	PRO	0	-0.007	0.011	26.622	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.021	-0.018	26.755	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.012	0.008	27.677	0.014	0.014	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.050	0.025	26.057	0.011	0.011	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.879	0.918	21.929	-0.244	-0.244	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.089	-0.048	21.960	0.040	0.040	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.024	-0.002	21.195	0.026	0.026	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.006	0.003	20.055	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	182	PHE	0	-0.002	-0.010	21.403	0.007	0.007	0.000	0.000	0.000	0.000
177	A	183	THR	0	0.003	-0.008	20.646	0.024	0.024	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.034	0.017	23.230	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.075	-0.048	22.598	0.022	0.022	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.065	0.048	28.345	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.039	0.012	27.896	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.031	-0.054	21.420	0.042	0.042	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.027	0.018	25.656	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.037	0.036	23.594	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.922	-0.976	18.137	0.473	0.473	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.032	0.018	22.924	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.036	-0.012	24.135	0.003	0.003	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.045	0.013	26.626	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.851	-0.910	29.838	0.159	0.159	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.904	0.960	32.538	-0.096	-0.096	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.011	0.019	35.974	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	206	ACE	0	-0.046	-0.039	43.077	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASP	-1	-0.891	-0.952	41.454	0.073	0.073	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.013	0.017	40.291	0.003	0.003	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.043	-0.014	33.887	0.002	0.002	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.041	0.021	33.573	0.001	0.001	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.093	-0.061	31.527	0.012	0.012	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.879	0.931	27.896	-0.188	-0.188	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.043	0.026	27.453	0.014	0.014	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.063	-0.044	22.039	0.003	0.003	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.019	0.020	24.543	0.006	0.006	0.000	0.000	0.000	0.000
202	A	216	THR	0	-0.008	-0.013	27.092	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.005	-0.006	30.337	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.909	0.956	32.387	-0.101	-0.101	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.010	0.000	32.538	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.003	0.005	34.495	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.022	0.002	36.161	0.003	0.003	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.012	0.000	37.545	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.820	-0.912	32.383	0.121	0.121	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.014	-0.020	27.797	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.001	-0.001	27.127	0.013	0.013	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.021	-0.004	23.987	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.035	-0.001	21.633	0.021	0.021	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.049	0.029	16.733	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.016	0.007	17.204	0.019	0.019	0.000	0.000	0.000	0.000
216	A	230	HIS	0	0.000	-0.001	11.394	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.008	-0.001	10.715	-0.086	-0.086	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.028	0.000	9.110	0.172	0.172	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.034	0.017	5.123	-0.287	-0.287	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.026	0.012	6.813	-0.094	-0.094	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.057	-0.012	4.734	-1.321	-1.298	-0.001	-0.002	-0.021	0.000
222	A	236	SER	0	-0.015	-0.009	5.172	0.762	0.762	0.000	0.000	0.000	0.000
223	A	237	ALA	0	-0.007	0.009	6.221	0.639	0.639	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.021	0.038	7.979	0.011	0.011	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.034	-0.033	9.713	0.044	0.044	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.011	0.007	11.277	0.120	0.120	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.066	0.040	12.365	-0.069	-0.069	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.007	-0.018	14.489	0.052	0.052	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.014	-0.007	18.134	0.004	0.004	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.825	-0.870	19.572	-0.195	-0.195	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.021	0.015	22.915	0.020	0.020	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.085	-0.074	21.483	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.042	0.014	28.027	0.006	0.006	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.925	0.965	27.332	0.065	0.065	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.028	0.015	27.136	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.019	-0.006	24.035	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.009	0.005	23.602	0.001	0.001	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.018	0.023	21.867	0.009	0.009	0.000	0.000	0.000	0.000
239	A	253	TYR	0	-0.003	-0.010	25.683	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	254	PRO	0	-0.001	0.005	29.050	0.008	0.008	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.017	0.005	30.946	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	256	LEU	0	0.019	0.005	33.535	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.034	-0.010	36.906	0.000	0.000	0.000	0.000	0.000	0.000
244	A	258	ILE	0	0.004	-0.001	32.046	0.005	0.005	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.035	0.014	35.038	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.768	-0.896	36.136	0.049	0.049	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.853	-0.888	34.750	0.092	0.092	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.050	-0.020	29.917	0.003	0.003	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.073	0.040	33.209	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.014	-0.014	34.660	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.029	-0.009	29.717	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.065	0.041	30.665	0.000	0.000	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.013	0.012	31.773	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	268	ASN	0	0.006	-0.010	28.222	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.031	0.007	26.648	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	270	GLN	0	0.005	0.027	27.165	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.880	0.927	26.882	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.024	-0.001	22.131	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.053	0.026	23.376	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.059	-0.029	25.366	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.030	0.022	22.979	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.836	0.941	16.430	0.201	0.201	0.000	0.000	0.000	0.000
263	A	277	TYR	0	0.013	-0.014	17.214	0.015	0.015	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.013	0.010	19.178	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.020	-0.022	19.796	0.022	0.022	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.018	0.002	21.880	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.004	-0.003	23.433	0.009	0.009	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.029	-0.002	25.492	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	283	PRO	0	-0.004	0.025	27.018	0.016	0.016	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.008	0.005	29.264	0.008	0.008	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.040	0.022	29.889	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.054	-0.032	29.770	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.027	0.024	29.801	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.891	0.954	23.574	-0.158	-0.158	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.059	0.015	24.306	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.001	0.015	25.373	0.014	0.014	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.004	0.008	23.764	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.026	-0.001	21.655	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.019	0.000	22.794	0.001	0.001	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.069	0.030	25.197	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.040	-0.009	21.703	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.017	-0.007	23.636	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.018	-0.003	25.248	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.021	-0.014	28.187	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.017	-0.040	25.102	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.051	0.045	25.853	0.011	0.011	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.030	0.022	26.551	0.007	0.007	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.054	-0.008	22.072	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.852	0.929	14.097	-0.217	-0.217	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.045	-0.022	18.008	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	305	VAL	0	0.007	0.014	11.987	0.028	0.028	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.022	-0.028	15.340	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.003	-0.022	10.974	0.126	0.126	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.013	0.003	13.142	-0.133	-0.133	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.041	-0.003	12.266	0.169	0.169	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.006	0.002	13.346	0.103	0.103	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.083	0.029	14.885	-0.030	-0.030	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.048	0.041	17.708	-0.030	-0.030	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.028	0.026	17.886	-0.034	-0.034	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.041	0.021	14.786	-0.028	-0.028	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.734	-0.855	18.129	0.374	0.374	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.006	0.005	21.501	-0.031	-0.031	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.042	-0.015	18.196	-0.034	-0.034	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.042	-0.012	20.255	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.859	-0.945	22.927	0.186	0.186	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.800	0.909	25.489	-0.159	-0.159	0.000	0.000	0.000	0.000
307	A	321	ALA	0	-0.004	-0.018	23.706	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	322	LEU	0	0.004	0.013	25.799	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.875	0.963	28.047	-0.123	-0.123	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.117	-0.088	29.066	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.019	0.019	24.304	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.007	-0.004	27.821	0.003	0.003	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.089	0.041	27.034	0.010	0.010	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.842	-0.904	26.283	0.140	0.140	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.849	0.929	24.474	-0.115	-0.115	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.049	0.002	21.906	0.013	0.013	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.029	-0.020	18.776	0.000	0.000	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.836	0.910	16.040	-0.507	-0.507	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.006	-0.010	12.363	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.040	0.019	14.970	0.090	0.090	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.035	-0.008	12.184	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.065	0.013	14.212	-0.062	-0.062	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.897	0.967	15.097	-0.484	-0.484	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.018	-0.002	16.694	0.056	0.056	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.896	0.964	13.187	-0.803	-0.803	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.019	-0.027	19.393	-0.039	-0.039	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.922	-0.943	20.947	0.268	0.268	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.062	-0.036	19.808	0.024	0.024	0.000	0.000	0.000	0.000
329	A	343	PHE	0	-0.027	-0.034	21.627	-0.024	-0.024	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.841	-0.915	22.505	0.289	0.289	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.841	0.945	25.282	-0.225	-0.225	0.000	0.000	0.000	0.000
332	A	346	PHE	0	-0.033	-0.012	21.496	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.908	0.948	22.684	-0.179	-0.179	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.049	0.029	19.142	0.026	0.026	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.057	-0.032	16.052	0.037	0.037	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.031	-0.019	17.458	-0.018	-0.018	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.041	-0.017	12.962	0.019	0.019	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.014	-0.012	15.722	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.731	-0.779	18.101	0.157	0.157	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.057	-0.046	18.940	0.019	0.019	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.016	-0.035	19.583	0.005	0.005	0.000	0.000	0.000	0.000
342	A	356	VAL	0	-0.002	0.008	14.106	0.021	0.021	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.031	0.006	16.061	0.024	0.024	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.015	-0.009	10.685	0.018	0.018	0.000	0.000	0.000	0.000
345	A	359	THR	0	-0.005	0.014	11.398	0.013	0.013	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.060	0.027	7.059	0.203	0.203	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.040	-0.023	6.708	1.142	1.142	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.047	-0.020	7.463	0.322	0.322	0.000	0.000	0.000	0.000
349	A	363	LEU	0	0.001	0.014	6.417	-0.282	-0.282	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.036	0.017	6.621	0.665	0.665	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.851	-0.908	4.274	-2.182	-2.129	-0.001	-0.013	-0.038	0.000
352	A	366	THR	0	-0.045	-0.031	7.629	-0.053	-0.053	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.002	0.007	10.410	-0.065	-0.065	0.000	0.000	0.000	0.000
354	A	368	ALA	0	0.000	0.003	13.183	0.075	0.075	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.732	-0.823	15.537	-0.017	-0.017	0.000	0.000	0.000	0.000
356	A	370	ILE	0	-0.017	-0.031	17.964	-0.029	-0.029	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.024	0.029	11.992	0.040	0.040	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.012	-0.005	15.222	-0.048	-0.048	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.004	-0.011	10.529	0.098	0.098	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.704	-0.806	15.053	0.198	0.198	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.742	-0.811	16.565	0.382	0.382	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.014	0.013	14.428	0.033	0.033	0.000	0.000	0.000	0.000
363	A	377	SER	0	-0.003	0.000	17.194	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.050	0.006	17.235	-0.027	-0.027	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.011	0.010	12.724	0.055	0.055	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.018	-0.005	11.429	-0.112	-0.112	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.050	-0.022	11.594	0.068	0.068	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.008	-0.012	5.705	0.003	0.003	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.766	-0.822	6.792	0.841	0.841	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.047	-0.002	7.679	0.187	0.187	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.049	0.030	6.610	-0.266	-0.266	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.023	-0.012	2.850	-2.455	-1.142	0.398	-0.791	-0.920	0.008
373	A	387	VAL	0	0.016	0.007	4.113	0.835	0.939	0.000	-0.015	-0.089	0.000
374	A	388	ASN	0	-0.033	-0.006	6.984	-0.058	-0.058	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.020	-0.002	3.230	-0.559	-0.222	0.033	-0.189	-0.181	0.001
376	A	390	ARG	1	0.846	0.938	1.954	-17.235	-17.762	5.721	-2.454	-2.741	0.030
377	A	391	LEU	0	0.010	0.010	5.063	-0.097	-0.086	-0.001	-0.001	-0.009	0.000
378	A	392	ARG	1	0.803	0.900	7.153	0.797	0.797	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.019	-0.003	11.496	0.071	0.071	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.755	0.874	14.535	-0.031	-0.031	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.787	0.884	17.791	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	396	TYR	0	0.007	-0.004	11.084	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.009	0.005	16.563	-0.026	-0.026	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.010	-0.005	12.471	0.026	0.026	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.027	0.010	18.085	-0.034	-0.034	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.015	0.001	19.656	0.040	0.040	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.689	-0.823	21.843	0.078	0.078	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.041	0.028	23.190	0.013	0.013	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.023	0.024	24.194	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.067	-0.044	24.807	0.009	0.009	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.018	0.014	23.976	-0.011	-0.011	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.010	0.029	20.265	0.024	0.024	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.029	0.004	16.439	0.010	0.010	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.049	-0.019	18.464	-0.035	-0.035	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.797	0.915	16.307	-0.121	-0.121	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.012	-0.013	19.769	-0.017	-0.017	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.015	0.014	19.406	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.080	-0.007	22.474	-0.016	-0.016	0.000	0.000	0.000	0.000
399	A	413	THR	0	-0.012	-0.012	24.187	0.006	0.006	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.837	0.951	27.874	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.076	0.031	28.348	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.005	-0.002	28.132	0.009	0.009	0.000	0.000	0.000	0.000
403	A	417	LEU	0	0.001	0.006	20.631	-0.010	-0.010	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.757	-0.866	25.339	0.052	0.052	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.038	-0.001	23.886	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.858	-0.877	22.689	-0.010	-0.010	0.000	0.000	0.000	0.000
407	A	421	TYR	0	0.010	-0.013	21.219	-0.019	-0.019	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.036	0.011	19.165	0.002	0.002	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.051	0.015	14.817	-0.008	-0.008	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.054	0.005	14.829	0.000	0.000	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.011	0.019	15.578	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.085	-0.039	18.076	0.005	0.005	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.901	0.946	19.969	0.042	0.042	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.054	0.001	19.881	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.021	-0.015	20.938	0.006	0.006	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.847	0.920	24.354	-0.036	-0.036	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.043	-0.020	24.793	-0.008	-0.008	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.018	-0.010	24.082	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.028	0.044	27.183	0.002	0.002	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.041	-0.023	24.998	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.789	-0.856	23.632	-0.009	-0.009	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.053	-0.017	24.068	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.028	0.005	27.284	0.008	0.008	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.059	-0.009	27.730	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.076	0.024	31.056	0.003	0.003	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.015	-0.002	34.366	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	441	CYS	0	0.020	0.022	33.996	0.007	0.007	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.969	0.973	35.013	-0.074	-0.074	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.792	0.899	29.400	-0.134	-0.134	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.041	-0.011	35.952	0.001	0.001	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.065	0.064	38.206	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.042	0.009	41.090	0.001	0.001	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.745	-0.862	42.485	0.054	0.054	0.000	0.000	0.000	0.000
434	A	448	ILE	0	0.014	0.013	37.247	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.040	-0.026	37.308	0.001	0.001	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.792	-0.901	38.578	0.045	0.045	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.035	-0.003	38.869	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.029	0.007	34.367	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.040	-0.025	35.579	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.019	0.020	37.060	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.053	-0.009	34.844	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.036	-0.023	31.334	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.064	-0.054	29.138	0.001	0.001	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.787	-0.880	33.835	0.019	0.019	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.009	-0.005	36.646	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.842	0.920	35.102	-0.025	-0.025	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.048	-0.004	33.481	0.003	0.003	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.875	0.939	36.265	-0.043	-0.043	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.013	-0.001	38.206	0.006	0.006	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.028	0.036	39.348	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.808	0.903	39.332	-0.082	-0.082	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.771	-0.876	42.876	0.043	0.043	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.830	0.907	45.026	-0.041	-0.041	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.036	-0.023	44.527	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.010	0.020	46.699	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.006	0.026	46.134	0.000	0.000	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.042	0.010	43.669	0.005	0.005	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.060	0.022	45.289	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.808	0.908	44.913	-0.039	-0.039	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.011	0.006	46.010	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	475	PHE	0	0.002	0.013	46.103	0.002	0.002	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.032	0.010	46.778	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.882	0.940	45.814	-0.037	-0.037	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.040	0.050	45.798	0.003	0.003	0.000	0.000	0.000	0.000
465	A	479	VAL	0	-0.008	-0.010	46.746	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.015	0.018	41.145	0.004	0.004	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.019	-0.007	42.977	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.027	-0.007	38.802	0.006	0.006	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.795	-0.865	36.172	0.093	0.093	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.034	0.016	34.315	0.007	0.007	0.000	0.000	0.000	0.000
471	A	485	SER	0	-0.012	-0.008	33.202	-0.006	-0.006	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.022	0.001	33.068	0.003	0.003	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.031	0.022	34.629	-0.005	-0.005	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.034	-0.021	37.691	0.006	0.006	0.000	0.000	0.000	0.000
475	A	489	ASN	0	0.006	-0.030	40.504	-0.006	-0.006	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.937	0.956	43.269	-0.066	-0.066	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.010	0.012	45.857	0.001	0.001	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.040	0.018	42.325	0.004	0.004	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.016	-0.001	41.505	0.000	0.000	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.030	-0.012	45.237	0.000	0.000	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.051	0.026	47.990	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.021	-0.003	43.600	0.000	0.000	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.939	0.954	46.967	-0.055	-0.055	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.828	-0.883	49.064	0.047	0.047	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.044	0.022	47.172	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.007	-0.010	45.433	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.084	-0.036	49.574	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.867	0.915	53.149	-0.048	-0.048	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.056	0.008	50.009	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.076	0.030	49.572	0.004	0.004	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.004	0.004	48.471	0.003	0.003	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.024	-0.032	43.301	0.006	0.006	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.930	0.973	44.682	-0.061	-0.061	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.882	0.950	41.762	-0.083	-0.083	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.038	-0.010	40.689	0.005	0.005	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.011	0.000	34.267	0.002	0.002	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.009	0.000	37.270	-0.005	-0.005	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.031	-0.036	32.818	0.009	0.009	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.015	-0.001	34.247	-0.009	-0.009	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.017	-0.013	32.053	0.010	0.010	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.012	0.021	31.684	0.004	0.004	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.014	0.008	28.570	-0.007	-0.007	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.050	0.041	32.835	0.000	0.000	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.046	0.023	36.124	-0.005	-0.005	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.026	-0.013	32.814	-0.011	-0.011	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.031	0.023	36.043	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.011	-0.010	37.635	-0.004	-0.004	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.004	-0.004	39.444	-0.003	-0.003	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.007	0.014	38.091	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.931	0.965	40.235	-0.081	-0.081	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.056	-0.034	43.195	-0.004	-0.004	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.034	-0.010	42.330	-0.004	-0.004	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.009	0.013	42.762	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.043	-0.004	40.395	0.002	0.002	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.003	0.001	36.176	0.004	0.004	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.008	0.002	33.837	-0.004	-0.004	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.037	0.053	29.063	0.022	0.022	0.000	0.000	0.000	0.000
518	A	532	THR	0	0.011	0.038	28.448	-0.006	-0.006	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.045	0.010	29.354	0.008	0.008	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.731	-0.804	24.715	0.166	0.166	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.021	-0.011	24.917	0.015	0.015	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.019	-0.007	26.270	0.004	0.004	0.000	0.000	0.000	0.000
523	A	537	GLN	0	-0.020	-0.009	22.070	-0.027	-0.027	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.032	0.020	24.934	0.020	0.020	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.024	-0.014	25.894	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.821	-0.893	28.970	0.113	0.113	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.072	0.021	30.586	0.003	0.003	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.834	-0.899	35.929	0.092	0.092	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.006	-0.025	39.598	-0.003	-0.003	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.002	0.009	36.189	0.006	0.006	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.025	0.012	38.971	-0.006	-0.006	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.036	0.001	34.778	0.006	0.006	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.013	0.028	38.855	-0.006	-0.006	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.093	0.025	37.515	0.003	0.003	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.066	-0.029	37.806	0.004	0.004	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.023	0.006	37.223	-0.003	-0.003	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.764	-0.820	39.300	0.044	0.044	0.000	0.000	0.000	0.000
538	A	552	THR	0	0.006	0.011	34.830	-0.004	-0.004	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.095	0.037	32.994	0.001	0.001	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.060	-0.042	28.711	0.000	0.000	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.020	-0.031	31.927	0.005	0.005	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.029	0.009	34.535	0.002	0.002	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.062	0.071	28.776	0.006	0.006	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.066	0.025	31.322	0.006	0.006	0.000	0.000	0.000	0.000
545	A	559	ASN	0	-0.002	0.005	25.745	-0.008	-0.008	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.799	0.873	26.244	-0.116	-0.116	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.060	0.015	29.961	0.004	0.004	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.003	-0.022	29.486	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.032	0.010	27.048	0.002	0.002	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.004	0.003	30.346	0.003	0.003	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.023	-0.002	33.195	0.001	0.001	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.024	-0.026	31.958	0.003	0.003	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.825	0.907	28.300	-0.136	-0.136	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.018	0.017	33.502	0.003	0.003	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.843	0.918	35.394	-0.112	-0.112	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.033	-0.020	38.552	-0.004	-0.004	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.061	0.037	41.887	-0.005	-0.005	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.015	-0.015	38.120	0.006	0.006	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.017	0.039	41.898	-0.004	-0.004	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.051	-0.015	40.327	0.006	0.006	0.000	0.000	0.000	0.000
561	A	575	ILE	0	-0.003	0.007	42.367	-0.004	-0.004	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.046	-0.017	39.425	0.005	0.005	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.027	-0.014	41.451	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.785	-0.897	40.564	0.042	0.042	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.821	0.918	42.579	-0.034	-0.034	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.736	-0.820	40.316	0.039	0.039	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.024	-0.018	36.615	0.000	0.000	0.000	0.000	0.000	0.000
568	A	582	TYR	0	-0.027	-0.017	40.952	0.001	0.001	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.793	-0.881	44.058	0.035	0.035	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.821	0.904	39.305	-0.039	-0.039	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.026	0.014	40.147	0.001	0.001	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.021	0.010	43.102	-0.003	-0.003	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.038	-0.052	40.215	0.003	0.003	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.048	0.022	46.432	-0.003	-0.003	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.013	-0.010	49.278	0.002	0.002	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.037	-0.020	49.425	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.925	-0.961	52.254	0.034	0.034	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.963	-0.980	53.213	0.043	0.043	0.000	0.000	0.000	0.000
579	A	801	HOH	0	-0.028	-0.013	26.750	-0.007	-0.007	0.000	0.000	0.000	0.000
580	A	802	HOH	0	-0.048	-0.045	33.259	0.003	0.003	0.000	0.000	0.000	0.000
581	A	803	HOH	0	-0.032	-0.023	14.008	0.026	0.026	0.000	0.000	0.000	0.000
582	A	804	HOH	0	-0.006	-0.033	28.790	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	805	HOH	0	-0.020	-0.026	38.726	-0.002	-0.002	0.000	0.000	0.000	0.000
584	A	806	HOH	0	-0.023	-0.023	23.747	0.006	0.006	0.000	0.000	0.000	0.000
585	A	807	HOH	0	-0.033	-0.039	16.491	0.027	0.027	0.000	0.000	0.000	0.000
586	A	811	HOH	0	-0.046	-0.045	41.836	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	812	HOH	0	-0.019	-0.021	10.144	0.040	0.040	0.000	0.000	0.000	0.000
588	A	813	HOH	0	0.000	0.001	23.241	-0.009	-0.009	0.000	0.000	0.000	0.000
589	A	814	HOH	0	-0.037	-0.033	25.780	0.004	0.004	0.000	0.000	0.000	0.000
590	A	815	HOH	0	-0.040	-0.056	7.833	-0.112	-0.112	0.000	0.000	0.000	0.000
591	A	816	HOH	0	-0.008	-0.011	20.867	-0.014	-0.014	0.000	0.000	0.000	0.000
592	A	817	HOH	0	-0.030	-0.037	24.299	0.000	0.000	0.000	0.000	0.000	0.000
593	A	818	HOH	0	-0.023	-0.022	43.635	0.001	0.001	0.000	0.000	0.000	0.000
594	A	819	HOH	0	-0.024	-0.037	18.340	0.005	0.005	0.000	0.000	0.000	0.000
595	A	820	HOH	0	-0.005	-0.024	16.728	-0.008	-0.008	0.000	0.000	0.000	0.000
596	A	821	HOH	0	-0.042	-0.039	23.374	-0.004	-0.004	0.000	0.000	0.000	0.000
597	A	822	HOH	0	-0.012	-0.012	46.531	0.000	0.000	0.000	0.000	0.000	0.000
598	A	823	HOH	0	-0.004	-0.006	39.597	0.000	0.000	0.000	0.000	0.000	0.000
599	A	824	HOH	0	-0.031	-0.037	38.875	0.001	0.001	0.000	0.000	0.000	0.000
600	A	825	HOH	0	0.010	0.000	20.235	-0.010	-0.010	0.000	0.000	0.000	0.000
601	A	826	HOH	0	-0.006	-0.010	20.427	-0.003	-0.003	0.000	0.000	0.000	0.000
602	A	827	HOH	0	-0.052	-0.042	37.274	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	828	HOH	0	-0.012	-0.017	19.578	-0.010	-0.010	0.000	0.000	0.000	0.000
604	A	829	HOH	0	-0.034	-0.027	32.869	-0.003	-0.003	0.000	0.000	0.000	0.000
605	A	831	HOH	0	0.020	0.015	19.319	0.008	0.008	0.000	0.000	0.000	0.000
606	A	832	HOH	0	-0.024	-0.034	19.976	-0.014	-0.014	0.000	0.000	0.000	0.000
607	A	833	HOH	0	0.035	-0.004	15.551	0.039	0.039	0.000	0.000	0.000	0.000
608	A	835	HOH	0	0.003	-0.006	43.134	-0.001	-0.001	0.000	0.000	0.000	0.000
609	A	836	HOH	0	-0.023	-0.013	25.608	-0.004	-0.004	0.000	0.000	0.000	0.000
610	A	837	HOH	0	-0.022	-0.022	10.764	0.084	0.084	0.000	0.000	0.000	0.000
611	A	838	HOH	0	0.002	-0.002	29.210	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	839	HOH	0	0.009	-0.002	32.791	0.004	0.004	0.000	0.000	0.000	0.000
613	A	840	HOH	0	0.014	-0.001	4.225	-1.285	-1.228	0.000	-0.031	-0.026	0.000
614	A	841	HOH	0	-0.026	-0.028	39.171	-0.002	-0.002	0.000	0.000	0.000	0.000
615	A	843	HOH	0	-0.003	-0.008	11.813	0.031	0.031	0.000	0.000	0.000	0.000
616	A	845	HOH	0	-0.004	-0.022	12.688	-0.028	-0.028	0.000	0.000	0.000	0.000
617	A	846	HOH	0	-0.002	-0.015	45.122	0.002	0.002	0.000	0.000	0.000	0.000
618	A	848	HOH	0	-0.011	-0.024	30.840	-0.002	-0.002	0.000	0.000	0.000	0.000
619	A	849	HOH	0	-0.014	-0.023	22.669	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	850	HOH	0	-0.033	-0.037	15.189	0.008	0.008	0.000	0.000	0.000	0.000
621	A	851	HOH	0	-0.014	-0.014	22.558	-0.012	-0.012	0.000	0.000	0.000	0.000
622	A	852	HOH	0	-0.014	-0.027	48.994	0.001	0.001	0.000	0.000	0.000	0.000
623	A	853	HOH	0	0.026	0.012	49.037	0.000	0.000	0.000	0.000	0.000	0.000
624	A	854	HOH	0	-0.028	-0.022	35.734	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	855	HOH	0	0.014	-0.009	12.573	-0.029	-0.029	0.000	0.000	0.000	0.000
626	A	856	HOH	0	-0.005	0.002	9.623	-0.044	-0.044	0.000	0.000	0.000	0.000
627	A	857	HOH	0	0.012	-0.002	28.349	-0.003	-0.003	0.000	0.000	0.000	0.000
628	A	858	HOH	0	-0.005	-0.014	29.925	0.001	0.001	0.000	0.000	0.000	0.000
629	A	859	HOH	0	-0.030	-0.030	35.851	-0.001	-0.001	0.000	0.000	0.000	0.000
630	A	860	HOH	0	-0.007	-0.015	26.257	0.006	0.006	0.000	0.000	0.000	0.000
631	A	861	HOH	0	-0.046	-0.039	47.670	-0.001	-0.001	0.000	0.000	0.000	0.000
632	A	862	HOH	0	0.044	0.022	21.151	-0.003	-0.003	0.000	0.000	0.000	0.000
633	A	863	HOH	0	-0.020	-0.013	21.264	0.008	0.008	0.000	0.000	0.000	0.000
634	A	864	HOH	0	-0.026	-0.005	3.186	1.055	1.240	0.003	-0.106	-0.082	0.000
635	A	865	HOH	0	0.018	-0.001	50.624	0.001	0.001	0.000	0.000	0.000	0.000
636	A	866	HOH	0	0.022	0.008	50.884	0.001	0.001	0.000	0.000	0.000	0.000
637	A	867	HOH	0	-0.033	-0.024	26.137	-0.009	-0.009	0.000	0.000	0.000	0.000
638	A	868	HOH	0	-0.038	-0.023	24.655	-0.006	-0.006	0.000	0.000	0.000	0.000
639	A	870	HOH	0	-0.019	-0.041	17.347	0.015	0.015	0.000	0.000	0.000	0.000
640	A	871	HOH	0	-0.003	-0.016	16.941	-0.009	-0.009	0.000	0.000	0.000	0.000
641	A	872	HOH	0	-0.058	-0.050	19.531	0.016	0.016	0.000	0.000	0.000	0.000
642	A	874	HOH	0	-0.023	-0.025	22.699	-0.006	-0.006	0.000	0.000	0.000	0.000
643	A	875	HOH	0	0.025	0.010	6.131	0.394	0.394	0.000	0.000	0.000	0.000
644	A	876	HOH	0	-0.035	-0.026	41.806	-0.001	-0.001	0.000	0.000	0.000	0.000
645	A	877	HOH	0	-0.008	-0.003	23.309	-0.006	-0.006	0.000	0.000	0.000	0.000
646	A	878	HOH	0	0.002	0.002	15.031	-0.008	-0.008	0.000	0.000	0.000	0.000
647	A	880	HOH	0	-0.006	-0.007	31.905	-0.002	-0.002	0.000	0.000	0.000	0.000
648	A	881	HOH	0	0.009	-0.004	30.886	0.003	0.003	0.000	0.000	0.000	0.000
649	A	882	HOH	0	-0.005	-0.005	50.251	0.000	0.000	0.000	0.000	0.000	0.000
650	A	883	HOH	0	-0.012	-0.015	21.252	-0.006	-0.006	0.000	0.000	0.000	0.000
651	A	884	HOH	0	-0.018	-0.015	16.240	0.010	0.010	0.000	0.000	0.000	0.000
652	A	885	HOH	0	-0.018	-0.010	38.391	-0.001	-0.001	0.000	0.000	0.000	0.000
653	A	886	HOH	0	0.008	0.000	29.169	-0.005	-0.005	0.000	0.000	0.000	0.000
654	A	887	HOH	0	-0.021	-0.018	35.613	0.000	0.000	0.000	0.000	0.000	0.000
655	A	889	HOH	0	0.019	0.009	42.569	0.000	0.000	0.000	0.000	0.000	0.000
656	A	890	HOH	0	-0.031	-0.029	22.505	-0.011	-0.011	0.000	0.000	0.000	0.000
657	A	891	HOH	0	0.002	-0.006	26.537	0.001	0.001	0.000	0.000	0.000	0.000
658	A	892	HOH	0	-0.006	-0.020	15.592	-0.014	-0.014	0.000	0.000	0.000	0.000
659	A	893	HOH	0	-0.006	-0.031	23.311	0.001	0.001	0.000	0.000	0.000	0.000
660	A	894	HOH	0	-0.005	-0.007	43.639	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	895	HOH	0	-0.019	-0.015	27.841	0.000	0.000	0.000	0.000	0.000	0.000
662	A	896	HOH	0	-0.023	-0.026	12.365	0.024	0.024	0.000	0.000	0.000	0.000
663	A	897	HOH	0	0.016	0.015	21.940	0.012	0.012	0.000	0.000	0.000	0.000
664	A	898	HOH	0	0.005	0.009	25.552	-0.006	-0.006	0.000	0.000	0.000	0.000
665	A	899	HOH	0	-0.016	-0.018	50.366	0.000	0.000	0.000	0.000	0.000	0.000
666	A	900	HOH	0	-0.034	-0.027	46.605	0.000	0.000	0.000	0.000	0.000	0.000
667	A	901	HOH	0	-0.017	-0.021	43.546	0.001	0.001	0.000	0.000	0.000	0.000
668	A	902	HOH	0	0.006	-0.007	27.806	-0.004	-0.004	0.000	0.000	0.000	0.000
669	A	903	HOH	0	-0.031	-0.042	22.476	-0.011	-0.011	0.000	0.000	0.000	0.000
670	A	904	HOH	0	0.035	0.018	18.075	0.023	0.023	0.000	0.000	0.000	0.000
671	A	905	HOH	0	-0.045	-0.036	32.384	0.002	0.002	0.000	0.000	0.000	0.000
672	A	906	HOH	0	-0.023	-0.031	21.536	0.003	0.003	0.000	0.000	0.000	0.000
673	A	907	HOH	0	0.011	0.005	43.590	0.000	0.000	0.000	0.000	0.000	0.000
674	A	908	HOH	0	-0.034	-0.048	28.375	0.002	0.002	0.000	0.000	0.000	0.000
675	A	909	HOH	0	-0.001	-0.006	32.651	0.000	0.000	0.000	0.000	0.000	0.000
676	A	910	HOH	0	-0.012	-0.005	27.241	0.004	0.004	0.000	0.000	0.000	0.000
677	A	911	HOH	0	-0.012	-0.012	25.841	-0.001	-0.001	0.000	0.000	0.000	0.000
678	A	912	HOH	0	-0.027	-0.025	27.244	0.003	0.003	0.000	0.000	0.000	0.000
679	A	913	HOH	0	0.012	-0.004	32.207	-0.003	-0.003	0.000	0.000	0.000	0.000
680	A	914	HOH	0	-0.041	-0.035	34.013	0.003	0.003	0.000	0.000	0.000	0.000
681	A	915	HOH	0	-0.011	-0.006	27.001	0.000	0.000	0.000	0.000	0.000	0.000
682	A	916	HOH	0	-0.029	-0.028	43.241	-0.001	-0.001	0.000	0.000	0.000	0.000
683	A	917	HOH	0	-0.011	-0.005	26.332	0.006	0.006	0.000	0.000	0.000	0.000
684	A	918	HOH	0	-0.015	-0.017	41.609	0.000	0.000	0.000	0.000	0.000	0.000
685	A	919	HOH	0	-0.007	-0.015	50.575	0.000	0.000	0.000	0.000	0.000	0.000
686	A	920	HOH	0	0.006	-0.002	32.101	0.003	0.003	0.000	0.000	0.000	0.000
687	A	921	HOH	0	-0.020	-0.036	21.555	-0.010	-0.010	0.000	0.000	0.000	0.000
688	A	922	HOH	0	0.001	-0.003	51.294	0.000	0.000	0.000	0.000	0.000	0.000
689	A	923	HOH	0	0.014	0.011	22.956	0.001	0.001	0.000	0.000	0.000	0.000
690	A	924	HOH	0	-0.031	-0.030	48.518	0.001	0.001	0.000	0.000	0.000	0.000
691	A	925	HOH	0	-0.033	-0.025	7.064	-0.015	-0.015	0.000	0.000	0.000	0.000
692	A	926	HOH	0	0.036	0.003	41.534	0.001	0.001	0.000	0.000	0.000	0.000
693	A	927	HOH	0	-0.037	-0.028	30.014	0.002	0.002	0.000	0.000	0.000	0.000
694	A	928	HOH	0	0.025	0.004	34.925	0.000	0.000	0.000	0.000	0.000	0.000
695	A	929	HOH	0	0.003	0.003	23.489	0.013	0.013	0.000	0.000	0.000	0.000
696	A	930	HOH	0	-0.016	-0.017	46.441	0.000	0.000	0.000	0.000	0.000	0.000
697	A	931	HOH	0	0.010	0.010	23.335	-0.001	-0.001	0.000	0.000	0.000	0.000
698	A	932	HOH	0	-0.021	-0.022	31.414	0.004	0.004	0.000	0.000	0.000	0.000
699	A	933	HOH	0	0.055	0.033	29.147	0.002	0.002	0.000	0.000	0.000	0.000
700	A	934	HOH	0	0.031	0.005	15.358	0.003	0.003	0.000	0.000	0.000	0.000
702	A	936	HOH	0	-0.018	-0.031	24.473	-0.002	-0.002	0.000	0.000	0.000	0.000
703	A	937	HOH	0	0.004	-0.010	51.371	0.001	0.001	0.000	0.000	0.000	0.000
704	A	938	HOH	0	0.004	-0.005	39.482	0.000	0.000	0.000	0.000	0.000	0.000
705	A	940	HOH	0	-0.003	-0.005	47.241	-0.001	-0.001	0.000	0.000	0.000	0.000
706	A	941	HOH	0	-0.026	-0.021	47.850	0.001	0.001	0.000	0.000	0.000	0.000
707	A	942	HOH	0	0.029	0.004	46.211	0.000	0.000	0.000	0.000	0.000	0.000
708	A	943	HOH	0	0.028	0.010	32.023	-0.001	-0.001	0.000	0.000	0.000	0.000
709	A	944	HOH	0	0.012	0.004	47.627	0.001	0.001	0.000	0.000	0.000	0.000
710	A	945	HOH	0	-0.021	-0.016	30.955	0.003	0.003	0.000	0.000	0.000	0.000
711	A	946	HOH	0	-0.007	-0.006	23.248	0.006	0.006	0.000	0.000	0.000	0.000
712	A	947	HOH	0	0.002	0.002	48.685	0.000	0.000	0.000	0.000	0.000	0.000
713	A	948	HOH	0	-0.003	-0.012	24.533	-0.006	-0.006	0.000	0.000	0.000	0.000
714	A	949	HOH	0	0.013	-0.015	26.811	0.008	0.008	0.000	0.000	0.000	0.000
715	A	950	HOH	0	-0.015	-0.016	28.993	0.005	0.005	0.000	0.000	0.000	0.000
716	A	951	HOH	0	0.001	-0.009	27.079	0.005	0.005	0.000	0.000	0.000	0.000
717	A	953	HOH	0	-0.027	-0.021	41.949	0.000	0.000	0.000	0.000	0.000	0.000
718	A	954	HOH	0	0.004	0.000	7.904	0.160	0.160	0.000	0.000	0.000	0.000
719	A	955	HOH	0	-0.043	-0.035	13.197	-0.011	-0.011	0.000	0.000	0.000	0.000
720	A	956	HOH	0	-0.029	-0.013	34.921	-0.002	-0.002	0.000	0.000	0.000	0.000
721	A	957	HOH	0	-0.026	-0.026	25.951	0.001	0.001	0.000	0.000	0.000	0.000
722	A	958	HOH	0	0.002	-0.010	15.090	-0.022	-0.022	0.000	0.000	0.000	0.000
723	A	959	HOH	0	-0.004	-0.008	16.024	0.019	0.019	0.000	0.000	0.000	0.000
724	A	960	HOH	0	-0.018	-0.022	44.493	0.002	0.002	0.000	0.000	0.000	0.000
725	A	961	HOH	0	0.046	0.017	41.373	0.000	0.000	0.000	0.000	0.000	0.000
726	A	962	HOH	0	-0.012	-0.020	28.374	-0.005	-0.005	0.000	0.000	0.000	0.000
727	A	964	HOH	0	0.022	0.018	39.597	0.001	0.001	0.000	0.000	0.000	0.000
728	A	965	HOH	0	0.025	0.006	25.117	-0.009	-0.009	0.000	0.000	0.000	0.000
729	A	966	HOH	0	-0.001	-0.009	20.559	-0.008	-0.008	0.000	0.000	0.000	0.000
730	A	967	HOH	0	0.019	0.010	1.883	-9.592	-12.464	6.700	-2.336	-1.492	-0.030
731	A	968	HOH	0	-0.040	-0.039	10.515	0.048	0.048	0.000	0.000	0.000	0.000
732	A	969	HOH	0	-0.030	-0.038	28.024	0.003	0.003	0.000	0.000	0.000	0.000
733	A	970	HOH	0	0.021	0.008	24.621	0.000	0.000	0.000	0.000	0.000	0.000
734	A	971	HOH	0	-0.012	-0.010	27.460	0.004	0.004	0.000	0.000	0.000	0.000
735	A	972	HOH	0	-0.016	-0.018	29.819	0.003	0.003	0.000	0.000	0.000	0.000
736	A	973	HOH	0	0.017	0.013	13.342	-0.002	-0.002	0.000	0.000	0.000	0.000
737	A	974	HOH	0	0.018	0.002	12.603	-0.033	-0.033	0.000	0.000	0.000	0.000
738	A	975	HOH	0	0.037	0.026	12.806	0.035	0.035	0.000	0.000	0.000	0.000
739	A	976	HOH	0	-0.026	-0.015	10.874	0.075	0.075	0.000	0.000	0.000	0.000
740	A	978	HOH	0	-0.024	-0.016	47.727	-0.001	-0.001	0.000	0.000	0.000	0.000
741	A	979	HOH	0	-0.017	-0.018	24.104	-0.002	-0.002	0.000	0.000	0.000	0.000
742	A	980	HOH	0	0.010	-0.005	31.420	-0.001	-0.001	0.000	0.000	0.000	0.000
743	A	981	HOH	0	0.017	0.011	19.522	-0.008	-0.008	0.000	0.000	0.000	0.000
744	A	982	HOH	0	-0.003	-0.001	51.789	0.000	0.000	0.000	0.000	0.000	0.000
745	A	983	HOH	0	-0.036	-0.039	35.476	-0.003	-0.003	0.000	0.000	0.000	0.000
746	A	984	HOH	0	-0.034	-0.023	23.063	0.012	0.012	0.000	0.000	0.000	0.000
747	A	985	HOH	0	-0.022	-0.021	22.713	-0.006	-0.006	0.000	0.000	0.000	0.000
748	A	986	HOH	0	-0.013	-0.018	33.435	-0.001	-0.001	0.000	0.000	0.000	0.000
749	A	987	HOH	0	-0.016	-0.018	9.873	0.044	0.044	0.000	0.000	0.000	0.000
750	A	988	HOH	0	-0.001	0.001	13.833	0.019	0.019	0.000	0.000	0.000	0.000
751	A	990	HOH	0	-0.012	-0.013	30.750	0.002	0.002	0.000	0.000	0.000	0.000
752	A	991	HOH	0	-0.011	-0.012	20.773	-0.005	-0.005	0.000	0.000	0.000	0.000
753	A	992	HOH	0	-0.009	-0.011	22.299	-0.005	-0.005	0.000	0.000	0.000	0.000
754	A	993	HOH	0	-0.024	-0.020	30.860	0.003	0.003	0.000	0.000	0.000	0.000
755	A	994	HOH	0	-0.004	-0.019	46.416	0.000	0.000	0.000	0.000	0.000	0.000
756	A	995	HOH	0	-0.026	-0.022	38.691	0.000	0.000	0.000	0.000	0.000	0.000
757	A	996	HOH	0	0.033	0.021	15.801	-0.012	-0.012	0.000	0.000	0.000	0.000
758	A	997	HOH	0	-0.003	-0.004	26.560	-0.002	-0.002	0.000	0.000	0.000	0.000
759	A	999	HOH	0	0.045	0.028	47.858	0.001	0.001	0.000	0.000	0.000	0.000
760	A	1000	HOH	0	-0.009	-0.018	20.978	-0.007	-0.007	0.000	0.000	0.000	0.000
761	A	1001	HOH	0	0.031	0.026	40.492	0.001	0.001	0.000	0.000	0.000	0.000
762	A	1002	HOH	0	-0.012	-0.017	12.085	0.052	0.052	0.000	0.000	0.000	0.000
763	A	1003	HOH	0	0.021	0.005	18.257	-0.013	-0.013	0.000	0.000	0.000	0.000
764	A	1004	HOH	0	-0.021	-0.022	15.030	-0.020	-0.020	0.000	0.000	0.000	0.000
765	A	701	VX4	0	-0.035	0.000	17.716	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #701(A:935:HOH )