FMO DATABASE

FMODB ID: N35KQ

Calculation Name: 7MKB-ABC-Xray297

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7MKB

Chain ID: ABC

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

Reference: C. Watanabe, K. Kamisaka, T. Honma et al., Interaction energy analysis between SARS-CoV-2 spike protein and antibodiy, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Auto-FMO protocol ver. 2.20210516

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	719
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8684355.416455
FMO2-HF: Nuclear repulsion	8501277.218603
FMO2-HF: Total energy	-183078.197852
FMO2-MP2: Total energy	-183604.111766

3D Structure

Snapshot

Ligand structure

Ligand Interaction

SARS-CoV-2 spike epitope YLQPRTFLL and human leukocyte antigen A*0201 binding energy (frag 372-380 : frag 1-228)

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.
-446.4391	-396.0294	210.1905	-86.4967	-174.1035	0.0327

Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLY )

Summations of interaction energy for fragment #1(A:1:GLY )

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.
-16.125	-21.357	21.718	-10.486	-6	0.006

Interaction energy analysis for fragmet #1(A:1:GLY )

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 : 0.026

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	HIS	1	0.842	0.896	3.258	-3.897	-2.584	0.050	-0.728	-0.635	0.003
4	A	4	SER	0	0.022	0.007	6.496	-0.045	-0.045	0.000	0.000	0.000	0.000
5	A	5	MET	0	-0.004	0.011	10.111	0.185	0.185	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.792	0.870	12.730	0.217	0.217	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.023	-0.010	16.417	0.047	0.047	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.005	0.004	16.445	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.025	-0.015	22.090	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.034	-0.011	25.879	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.043	-0.013	28.683	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.044	0.023	32.332	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.025	0.011	35.321	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.787	0.857	38.220	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.002	0.011	41.532	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.028	0.020	44.842	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.890	0.937	42.076	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.066	0.042	43.309	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.744	-0.817	40.090	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.008	0.008	37.205	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.780	0.887	32.462	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.009	-0.008	29.091	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.003	-0.002	26.965	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.016	-0.004	25.582	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.007	0.008	21.154	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.016	0.008	19.431	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.004	-0.027	14.660	0.031	0.031	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.034	0.006	10.565	-0.073	-0.073	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.723	-0.780	7.589	0.600	0.600	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.716	-0.795	9.750	0.263	0.263	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.023	0.003	12.164	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.024	0.010	14.249	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.001	-0.001	16.522	0.032	0.032	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.002	0.003	18.888	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.816	0.866	22.196	-0.083	-0.083	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.014	0.001	25.053	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.754	-0.851	28.436	0.036	0.036	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.003	0.001	31.205	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.775	-0.826	34.558	0.020	0.020	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.014	0.018	32.987	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.032	0.007	35.007	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.028	-0.006	33.032	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.018	0.018	34.745	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.813	0.885	31.591	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.010	0.019	24.750	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.755	-0.784	27.206	0.074	0.074	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.045	0.018	23.760	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.774	0.853	21.666	-0.127	-0.127	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.039	0.018	18.385	0.020	0.020	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.086	0.042	20.095	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.008	0.015	15.249	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.046	-0.016	19.184	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.962	-0.990	20.789	0.146	0.146	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.027	-0.003	22.239	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.762	-0.795	21.132	0.077	0.077	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.066	0.028	24.549	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.018	-0.005	28.188	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.721	-0.821	29.645	0.012	0.012	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.003	0.009	21.211	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.048	0.024	23.897	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.730	-0.786	28.576	0.029	0.029	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.040	0.039	29.028	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.730	-0.825	24.335	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.014	-0.011	27.496	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.838	0.920	30.075	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.744	0.893	24.863	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.019	0.015	27.710	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.893	0.950	29.541	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.014	0.023	32.160	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.008	0.024	27.239	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.044	0.041	31.157	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.059	0.028	33.270	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.038	-0.031	33.082	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	HIS	0	0.002	-0.007	29.657	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.861	0.919	34.063	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.016	0.008	37.460	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.741	-0.837	34.155	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.023	-0.003	35.829	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.015	0.020	38.088	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.039	-0.031	38.830	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.018	0.007	34.696	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.837	0.924	39.316	0.010	0.010	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.032	0.021	42.439	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.027	-0.037	37.938	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.080	-0.067	37.021	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.050	-0.013	42.973	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.027	-0.004	40.781	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.077	0.046	45.779	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.805	-0.885	45.686	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.024	-0.004	45.668	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.024	0.033	43.498	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.035	-0.023	39.017	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	HIS	1	0.792	0.867	37.633	0.012	0.012	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.015	0.017	31.380	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.041	-0.021	30.688	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.003	0.022	25.964	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.827	0.906	25.203	0.046	0.046	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.024	0.020	18.598	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.019	-0.030	20.425	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.028	0.016	16.766	0.026	0.026	0.000	0.000	0.000	0.000
101	A	164	CYS	0	-0.065	-0.031	14.462	0.030	0.030	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.699	-0.808	10.159	-0.471	-0.471	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.007	-0.002	7.276	0.160	0.160	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.068	0.039	6.100	-0.484	-0.484	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.014	-0.009	2.864	-2.087	-1.146	0.627	-0.679	-0.889	-0.005
106	A	106	ASP	-1	-0.806	-0.862	4.035	-0.506	-0.320	0.000	-0.021	-0.164	0.000
107	A	107	TRP	0	-0.032	-0.005	4.400	0.262	0.354	-0.001	-0.010	-0.080	0.000
108	A	108	ARG	1	0.890	0.935	8.284	0.910	0.910	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.000	-0.004	10.854	-0.177	-0.177	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.023	0.002	8.997	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.872	0.941	11.285	0.653	0.653	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.038	0.020	14.970	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.111	-0.069	13.614	0.045	0.045	0.000	0.000	0.000	0.000
114	A	114	HIS	0	0.058	0.020	19.597	0.024	0.024	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.039	-0.003	21.052	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.039	-0.013	24.837	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.037	0.033	27.527	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.012	0.003	29.355	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.695	-0.796	32.978	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.090	0.064	29.991	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.858	0.940	29.946	0.029	0.029	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.787	-0.824	26.282	-0.074	-0.074	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.028	0.006	29.329	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.005	0.007	29.567	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.024	0.009	24.691	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.023	0.010	23.146	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.905	0.957	23.574	0.117	0.117	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.834	-0.933	16.928	-0.342	-0.342	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.763	-0.847	20.606	-0.179	-0.179	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.022	0.001	19.354	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.856	0.916	23.680	0.171	0.171	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.024	-0.009	27.073	0.014	0.014	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.013	-0.009	27.450	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.041	-0.017	27.344	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.038	0.006	29.779	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.064	0.059	32.780	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.742	-0.800	34.415	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.073	0.033	37.601	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.015	0.033	38.079	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.014	0.019	33.631	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.022	0.006	35.416	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.002	0.006	37.441	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.052	-0.019	33.704	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.835	0.890	33.517	0.073	0.073	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.022	0.028	34.836	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.903	0.950	37.696	0.037	0.037	0.000	0.000	0.000	0.000
147	A	147	TRP	0	0.057	0.006	29.851	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.778	-0.824	33.930	-0.084	-0.084	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.016	0.032	35.379	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.025	0.000	36.232	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	HIS	1	0.861	0.926	33.785	0.074	0.074	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.014	0.017	29.841	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.024	0.010	27.845	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.700	-0.792	26.926	-0.106	-0.106	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.054	-0.032	27.447	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.021	0.005	24.731	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.799	0.878	22.425	0.193	0.193	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.012	0.016	22.232	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.027	-0.024	20.418	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.053	-0.027	19.071	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.785	-0.876	17.505	-0.280	-0.280	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.015	0.034	17.840	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.003	0.007	18.074	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.050	0.016	12.707	0.012	0.012	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.895	-0.934	14.001	-0.107	-0.107	0.000	0.000	0.000	0.000
166	A	167	TRP	0	-0.016	-0.028	15.912	0.042	0.042	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.013	0.012	10.191	0.053	0.053	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.821	0.912	10.726	0.418	0.418	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.898	0.936	12.191	0.020	0.020	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.000	-0.008	13.880	0.031	0.031	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.007	0.001	7.440	0.047	0.047	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.825	-0.899	10.840	0.202	0.202	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.010	-0.022	12.889	0.040	0.040	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.025	0.019	14.391	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.900	0.958	10.347	-0.545	-0.545	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.884	-0.944	11.099	0.820	0.820	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.023	-0.022	13.433	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.048	-0.016	9.912	0.048	0.048	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.022	-0.006	5.572	-0.150	-0.150	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.764	0.877	7.058	-0.281	-0.281	0.000	0.000	0.000	0.000
181	A	182	THR	0	0.027	0.020	5.561	0.417	0.417	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.833	-0.851	8.711	0.511	0.511	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.065	0.019	11.933	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.034	0.007	12.535	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.903	0.965	15.376	-0.337	-0.337	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.017	-0.005	18.187	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	188	HIS	0	0.002	0.028	20.736	0.008	0.008	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.009	0.014	24.297	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.037	-0.022	26.985	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	HIS	0	-0.005	-0.004	30.368	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	HIS	0	-0.030	-0.007	33.551	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.046	0.027	35.853	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.039	-0.018	36.827	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.057	-0.049	39.938	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.829	-0.891	42.846	0.026	0.026	0.000	0.000	0.000	0.000
196	A	197	HIS	1	0.791	0.880	43.180	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.748	-0.805	38.305	0.023	0.023	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.048	0.038	36.765	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.029	-0.002	31.165	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.001	0.008	29.444	0.004	0.004	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.814	0.897	26.350	-0.079	-0.079	0.000	0.000	0.000	0.000
202	A	259	CYS	0	-0.053	0.003	22.091	0.006	0.006	0.000	0.000	0.000	0.000
203	A	204	TRP	0	0.018	-0.011	22.138	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.005	0.000	16.675	0.011	0.011	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.017	-0.008	18.813	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.005	-0.020	17.492	0.018	0.018	0.000	0.000	0.000	0.000
207	A	208	PHE	0	0.008	0.035	12.203	0.030	0.030	0.000	0.000	0.000	0.000
208	A	209	TYR	0	0.002	-0.008	9.352	-0.219	-0.219	0.000	0.000	0.000	0.000
209	A	210	PRO	0	-0.005	0.010	5.442	0.104	0.104	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.009	0.001	8.788	-0.061	-0.061	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.794	-0.820	7.712	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.037	-0.002	9.405	0.137	0.137	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.033	-0.004	11.816	-0.074	-0.074	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.066	-0.013	14.366	0.020	0.020	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.010	-0.001	17.732	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	217	TRP	0	-0.019	-0.031	20.796	0.012	0.012	0.000	0.000	0.000	0.000
217	A	218	GLN	0	0.001	0.023	22.068	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.851	0.901	26.357	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.786	-0.872	30.087	0.016	0.016	0.000	0.000	0.000	0.000
220	A	221	GLY	0	-0.005	0.017	27.130	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.854	-0.879	26.602	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.812	-0.901	22.647	0.025	0.025	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.016	-0.004	25.750	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.009	-0.006	23.179	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	GLN	0	-0.037	-0.016	25.661	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.799	-0.843	28.811	0.009	0.009	0.000	0.000	0.000	0.000
227	A	228	THR	0	-0.014	-0.011	24.260	0.008	0.008	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.856	-0.873	26.789	0.047	0.047	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.006	-0.009	19.582	0.010	0.010	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.013	0.030	21.745	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.734	-0.803	19.933	0.052	0.052	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.050	-0.037	14.576	0.005	0.005	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.847	0.932	17.935	-0.143	-0.143	0.000	0.000	0.000	0.000
234	A	235	PRO	0	0.024	0.025	18.168	0.026	0.026	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.007	0.000	18.902	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.014	0.009	20.480	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.768	-0.848	19.532	0.274	0.274	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.041	0.033	17.137	0.020	0.020	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.063	-0.032	15.017	0.049	0.049	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.008	0.001	13.639	-0.056	-0.056	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.027	-0.003	16.438	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.842	0.911	16.604	-0.109	-0.109	0.000	0.000	0.000	0.000
243	A	244	TRP	0	0.002	-0.007	19.356	0.010	0.010	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.056	0.019	21.807	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.027	-0.001	23.689	0.006	0.006	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.005	0.012	27.399	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.047	0.027	30.113	0.004	0.004	0.000	0.000	0.000	0.000
248	A	249	VAL	0	-0.007	0.011	32.827	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.035	0.020	35.416	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.007	-0.004	38.753	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	GLY	0	-0.004	0.004	40.347	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	253	GLN	0	0.018	0.033	36.561	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.690	-0.775	33.591	0.040	0.040	0.000	0.000	0.000	0.000
254	A	255	GLN	0	-0.007	0.015	32.487	0.005	0.005	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.865	0.938	32.611	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	257	TYR	0	0.005	0.016	29.118	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	258	THR	0	-0.014	-0.006	24.890	0.004	0.004	0.000	0.000	0.000	0.000
258	A	260	HIS	1	0.833	0.916	19.087	-0.058	-0.058	0.000	0.000	0.000	0.000
259	A	261	VAL	0	0.046	0.017	14.839	0.002	0.002	0.000	0.000	0.000	0.000
260	A	262	GLN	0	0.003	0.019	11.961	0.001	0.001	0.000	0.000	0.000	0.000
261	A	263	HIS	0	0.070	0.013	9.516	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.721	-0.792	3.232	4.727	5.779	0.093	-0.628	-0.517	-0.005
263	A	265	GLY	0	0.039	0.011	6.687	0.045	0.045	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.094	-0.034	9.357	-0.130	-0.130	0.000	0.000	0.000	0.000
265	A	267	PRO	0	-0.003	-0.002	10.504	-0.061	-0.061	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.941	0.961	11.436	-0.213	-0.213	0.000	0.000	0.000	0.000
267	A	269	PRO	0	0.073	0.049	13.475	0.028	0.028	0.000	0.000	0.000	0.000
268	A	270	LEU	0	0.000	0.037	15.389	-0.023	-0.023	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.043	-0.024	18.375	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.023	-0.003	20.643	0.002	0.002	0.000	0.000	0.000	0.000
271	A	273	ARG	1	0.907	0.934	24.148	-0.062	-0.062	0.000	0.000	0.000	0.000
272	A	274	TRP	0	0.055	0.022	27.956	0.005	0.005	0.000	0.000	0.000	0.000
273	B	0	MET	0	-0.027	0.027	37.873	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	1	ILE	0	-0.045	-0.010	32.006	0.002	0.002	0.000	0.000	0.000	0.000
275	B	2	GLN	0	-0.014	-0.006	34.575	0.004	0.004	0.000	0.000	0.000	0.000
276	B	3	ARG	1	0.878	0.947	28.879	0.020	0.020	0.000	0.000	0.000	0.000
277	B	4	THR	0	0.070	0.029	32.503	0.001	0.001	0.000	0.000	0.000	0.000
278	B	5	PRO	0	-0.035	0.006	29.919	0.000	0.000	0.000	0.000	0.000	0.000
279	B	6	LYS	1	0.838	0.917	23.392	-0.029	-0.029	0.000	0.000	0.000	0.000
280	B	7	ILE	0	-0.005	-0.012	28.575	0.003	0.003	0.000	0.000	0.000	0.000
281	B	8	GLN	0	0.012	0.033	22.614	0.004	0.004	0.000	0.000	0.000	0.000
282	B	9	VAL	0	0.006	0.009	27.716	0.004	0.004	0.000	0.000	0.000	0.000
283	B	10	TYR	0	-0.059	-0.050	22.512	-0.009	-0.009	0.000	0.000	0.000	0.000
284	B	11	SER	0	0.035	0.017	27.872	-0.003	-0.003	0.000	0.000	0.000	0.000
285	B	12	ARG	1	0.852	0.923	23.038	-0.175	-0.175	0.000	0.000	0.000	0.000
286	B	13	HIS	0	0.047	0.051	22.855	0.024	0.024	0.000	0.000	0.000	0.000
287	B	14	PRO	0	0.062	0.050	24.744	-0.015	-0.015	0.000	0.000	0.000	0.000
288	B	15	ALA	0	0.027	0.033	27.790	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	16	GLU	-1	-0.762	-0.812	31.078	0.120	0.120	0.000	0.000	0.000	0.000
290	B	17	ASN	0	0.030	0.018	34.066	0.002	0.002	0.000	0.000	0.000	0.000
291	B	18	GLY	0	0.027	0.019	37.648	0.000	0.000	0.000	0.000	0.000	0.000
292	B	19	LYS	1	0.815	0.912	32.991	-0.112	-0.112	0.000	0.000	0.000	0.000
293	B	20	SER	0	0.056	0.046	33.340	0.001	0.001	0.000	0.000	0.000	0.000
294	B	21	ASN	0	-0.009	-0.002	28.415	0.017	0.017	0.000	0.000	0.000	0.000
295	B	22	PHE	0	0.029	0.010	27.171	-0.004	-0.004	0.000	0.000	0.000	0.000
296	B	23	LEU	0	-0.023	0.010	28.464	0.005	0.005	0.000	0.000	0.000	0.000
297	B	24	ASN	0	0.015	0.001	24.469	-0.003	-0.003	0.000	0.000	0.000	0.000
298	B	80	CYS	0	-0.044	-0.024	27.872	-0.005	-0.005	0.000	0.000	0.000	0.000
299	B	26	TYR	0	-0.039	-0.005	19.904	-0.004	-0.004	0.000	0.000	0.000	0.000
300	B	27	VAL	0	0.033	0.026	25.762	-0.007	-0.007	0.000	0.000	0.000	0.000
301	B	28	SER	0	0.014	-0.018	23.584	0.002	0.002	0.000	0.000	0.000	0.000
302	B	29	GLY	0	0.032	0.002	25.054	-0.003	-0.003	0.000	0.000	0.000	0.000
303	B	30	PHE	0	-0.027	0.001	26.548	-0.007	-0.007	0.000	0.000	0.000	0.000
304	B	31	HIS	0	-0.005	-0.001	28.805	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	32	PRO	0	0.049	0.031	31.526	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	33	SER	0	0.011	-0.011	30.375	0.002	0.002	0.000	0.000	0.000	0.000
307	B	34	ASP	-1	-0.843	-0.850	31.824	0.022	0.022	0.000	0.000	0.000	0.000
308	B	35	ILE	0	-0.033	0.004	31.125	-0.002	-0.002	0.000	0.000	0.000	0.000
309	B	36	GLU	-1	-0.858	-0.874	34.609	0.032	0.032	0.000	0.000	0.000	0.000
310	B	37	VAL	0	-0.016	-0.021	31.631	0.000	0.000	0.000	0.000	0.000	0.000
311	B	38	ASP	-1	-0.709	-0.796	34.910	0.047	0.047	0.000	0.000	0.000	0.000
312	B	39	LEU	0	-0.012	-0.004	31.569	0.001	0.001	0.000	0.000	0.000	0.000
313	B	40	LEU	0	-0.014	-0.005	35.723	-0.003	-0.003	0.000	0.000	0.000	0.000
314	B	41	LYS	1	0.858	0.931	38.157	-0.056	-0.056	0.000	0.000	0.000	0.000
315	B	42	ASN	0	-0.034	-0.025	40.425	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	43	GLY	0	0.009	0.015	42.189	-0.003	-0.003	0.000	0.000	0.000	0.000
317	B	44	GLU	-1	-0.878	-0.891	43.571	0.040	0.040	0.000	0.000	0.000	0.000
318	B	45	ARG	1	0.745	0.831	38.671	-0.045	-0.045	0.000	0.000	0.000	0.000
319	B	46	ILE	0	0.021	0.029	36.254	0.000	0.000	0.000	0.000	0.000	0.000
320	B	47	GLU	-1	-0.808	-0.875	38.802	0.047	0.047	0.000	0.000	0.000	0.000
321	B	48	LYS	1	0.811	0.912	32.501	-0.096	-0.096	0.000	0.000	0.000	0.000
322	B	49	VAL	0	-0.021	-0.001	32.896	0.006	0.006	0.000	0.000	0.000	0.000
323	B	50	GLU	-1	-0.835	-0.875	30.119	0.102	0.102	0.000	0.000	0.000	0.000
324	B	51	HIS	1	0.887	0.921	28.304	-0.066	-0.066	0.000	0.000	0.000	0.000
325	B	52	SER	0	-0.008	0.004	23.563	0.001	0.001	0.000	0.000	0.000	0.000
326	B	53	ASP	-1	-0.760	-0.826	24.207	0.080	0.080	0.000	0.000	0.000	0.000
327	B	54	LEU	0	0.003	0.012	24.453	0.004	0.004	0.000	0.000	0.000	0.000
328	B	55	SER	0	0.019	0.013	20.081	-0.010	-0.010	0.000	0.000	0.000	0.000
329	B	56	PHE	0	0.002	-0.005	21.892	0.001	0.001	0.000	0.000	0.000	0.000
330	B	57	SER	0	0.025	0.028	19.509	0.000	0.000	0.000	0.000	0.000	0.000
331	B	58	LYS	1	0.857	0.919	17.763	0.154	0.154	0.000	0.000	0.000	0.000
332	B	59	ASP	-1	-0.764	-0.818	19.818	-0.031	-0.031	0.000	0.000	0.000	0.000
333	B	60	TRP	0	-0.066	-0.039	23.082	0.006	0.006	0.000	0.000	0.000	0.000
334	B	61	SER	0	-0.047	-0.010	23.985	0.011	0.011	0.000	0.000	0.000	0.000
335	B	62	PHE	0	0.022	-0.011	24.112	0.001	0.001	0.000	0.000	0.000	0.000
336	B	63	TYR	0	0.015	0.004	18.804	-0.006	-0.006	0.000	0.000	0.000	0.000
337	B	64	LEU	0	-0.067	-0.019	24.372	0.001	0.001	0.000	0.000	0.000	0.000
338	B	65	LEU	0	-0.018	0.009	22.459	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	66	TYR	0	0.016	-0.020	25.298	0.000	0.000	0.000	0.000	0.000	0.000
340	B	67	TYR	0	-0.054	-0.054	26.750	0.009	0.009	0.000	0.000	0.000	0.000
341	B	68	THR	0	0.009	-0.013	29.310	-0.006	-0.006	0.000	0.000	0.000	0.000
342	B	69	GLU	-1	-0.776	-0.828	31.051	0.112	0.112	0.000	0.000	0.000	0.000
343	B	70	PHE	0	-0.029	-0.017	30.680	-0.008	-0.008	0.000	0.000	0.000	0.000
344	B	71	THR	0	0.044	0.026	33.890	0.008	0.008	0.000	0.000	0.000	0.000
345	B	72	PRO	0	-0.003	0.037	33.408	-0.007	-0.007	0.000	0.000	0.000	0.000
346	B	73	THR	0	-0.029	-0.036	36.643	-0.001	-0.001	0.000	0.000	0.000	0.000
347	B	74	GLU	-1	-0.812	-0.881	39.525	0.053	0.053	0.000	0.000	0.000	0.000
348	B	75	LYS	1	0.851	0.908	41.485	-0.049	-0.049	0.000	0.000	0.000	0.000
349	B	76	ASP	-1	-0.760	-0.806	40.195	0.059	0.059	0.000	0.000	0.000	0.000
350	B	77	GLU	-1	-0.762	-0.824	39.463	0.050	0.050	0.000	0.000	0.000	0.000
351	B	78	TYR	0	-0.017	-0.023	35.497	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	79	ALA	0	0.001	0.003	35.667	-0.001	-0.001	0.000	0.000	0.000	0.000
353	B	81	ARG	1	0.861	0.917	34.775	-0.042	-0.042	0.000	0.000	0.000	0.000
354	B	82	VAL	0	0.036	0.004	32.725	0.002	0.002	0.000	0.000	0.000	0.000
355	B	83	ASN	0	-0.003	-0.010	36.008	-0.005	-0.005	0.000	0.000	0.000	0.000
356	B	84	HIS	0	0.039	0.021	33.730	0.002	0.002	0.000	0.000	0.000	0.000
357	B	85	VAL	0	0.048	0.036	37.364	-0.001	-0.001	0.000	0.000	0.000	0.000
358	B	86	THR	0	0.014	-0.005	35.229	0.000	0.000	0.000	0.000	0.000	0.000
359	B	87	LEU	0	-0.070	-0.004	35.882	0.000	0.000	0.000	0.000	0.000	0.000
360	B	88	SER	0	0.001	0.008	39.743	0.000	0.000	0.000	0.000	0.000	0.000
361	B	89	GLN	0	-0.007	0.007	42.229	-0.001	-0.001	0.000	0.000	0.000	0.000
362	B	90	PRO	0	0.060	0.042	40.190	0.001	0.001	0.000	0.000	0.000	0.000
363	B	91	LYS	1	0.909	0.998	35.113	-0.032	-0.032	0.000	0.000	0.000	0.000
364	B	92	ILE	0	0.010	-0.008	37.525	0.003	0.003	0.000	0.000	0.000	0.000
365	B	93	VAL	0	-0.018	0.005	32.302	-0.002	-0.002	0.000	0.000	0.000	0.000
366	B	94	LYS	1	0.931	0.951	35.168	-0.041	-0.041	0.000	0.000	0.000	0.000
367	B	95	TRP	0	-0.018	-0.015	30.320	0.000	0.000	0.000	0.000	0.000	0.000
368	B	96	ASP	-1	-0.731	-0.807	32.494	0.064	0.064	0.000	0.000	0.000	0.000
369	B	97	ARG	1	0.873	0.920	31.253	-0.073	-0.073	0.000	0.000	0.000	0.000
370	B	98	ASP	-1	-0.751	-0.816	29.094	0.105	0.105	0.000	0.000	0.000	0.000
371	B	99	MET	0	0.023	0.051	26.860	0.002	0.002	0.000	0.000	0.000	0.000
372	C	1	TYR	0	0.050	0.035	19.354	0.005	0.005	0.000	0.000	0.000	0.000
373	C	2	LEU	0	-0.013	0.007	21.308	-0.023	-0.023	0.000	0.000	0.000	0.000
374	C	3	GLN	0	0.021	0.004	23.468	-0.017	-0.017	0.000	0.000	0.000	0.000
375	C	4	PRO	0	0.052	0.028	25.218	0.009	0.009	0.000	0.000	0.000	0.000
376	C	5	ARG	1	0.862	0.934	28.142	0.078	0.078	0.000	0.000	0.000	0.000
377	C	6	THR	0	0.017	0.026	29.214	-0.002	-0.002	0.000	0.000	0.000	0.000
378	C	7	PHE	0	0.004	0.000	28.553	0.000	0.000	0.000	0.000	0.000	0.000
379	C	8	LEU	0	0.065	0.067	32.934	0.000	0.000	0.000	0.000	0.000	0.000
380	C	9	LEU	0	-0.027	0.004	32.062	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	401	HOH	0	-0.002	-0.001	26.033	0.006	0.006	0.000	0.000	0.000	0.000
382	A	402	HOH	0	-0.006	-0.009	35.236	0.000	0.000	0.000	0.000	0.000	0.000
383	A	403	HOH	0	0.012	-0.004	31.218	0.001	0.001	0.000	0.000	0.000	0.000
384	A	404	HOH	0	-0.033	-0.034	35.883	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	405	HOH	0	-0.032	-0.025	45.455	0.000	0.000	0.000	0.000	0.000	0.000
386	A	406	HOH	0	0.000	0.009	32.772	0.002	0.002	0.000	0.000	0.000	0.000
387	A	407	HOH	0	-0.010	-0.005	31.316	0.002	0.002	0.000	0.000	0.000	0.000
388	A	408	HOH	0	-0.034	-0.047	7.947	-0.100	-0.100	0.000	0.000	0.000	0.000
389	A	409	HOH	0	-0.026	-0.031	32.118	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	410	HOH	0	-0.009	-0.014	23.699	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	411	HOH	0	-0.022	-0.031	35.285	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	412	HOH	0	-0.006	-0.018	29.864	0.002	0.002	0.000	0.000	0.000	0.000
393	A	413	HOH	0	-0.046	-0.027	33.444	0.000	0.000	0.000	0.000	0.000	0.000
394	A	414	HOH	0	0.027	0.015	19.591	0.008	0.008	0.000	0.000	0.000	0.000
395	A	415	HOH	0	-0.028	-0.022	32.233	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	416	HOH	0	-0.017	-0.012	39.777	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	417	HOH	0	-0.062	-0.051	34.529	0.000	0.000	0.000	0.000	0.000	0.000
398	A	418	HOH	0	-0.031	-0.032	9.455	-0.068	-0.068	0.000	0.000	0.000	0.000
399	A	419	HOH	0	-0.020	-0.024	35.115	0.002	0.002	0.000	0.000	0.000	0.000
400	A	420	HOH	0	-0.029	-0.047	7.450	-0.052	-0.052	0.000	0.000	0.000	0.000
401	A	421	HOH	0	-0.008	-0.016	17.492	-0.007	-0.007	0.000	0.000	0.000	0.000
402	A	422	HOH	0	-0.029	-0.025	34.447	0.002	0.002	0.000	0.000	0.000	0.000
403	A	423	HOH	0	-0.019	-0.018	37.700	0.000	0.000	0.000	0.000	0.000	0.000
404	A	424	HOH	0	-0.057	-0.043	31.753	0.001	0.001	0.000	0.000	0.000	0.000
405	A	425	HOH	0	-0.049	-0.045	33.459	0.002	0.002	0.000	0.000	0.000	0.000
406	A	426	HOH	0	-0.002	-0.010	10.395	0.032	0.032	0.000	0.000	0.000	0.000
407	A	427	HOH	0	-0.008	-0.021	44.336	0.000	0.000	0.000	0.000	0.000	0.000
408	A	428	HOH	0	0.007	-0.002	22.625	-0.008	-0.008	0.000	0.000	0.000	0.000
409	A	429	HOH	0	-0.026	-0.031	37.835	0.000	0.000	0.000	0.000	0.000	0.000
410	A	430	HOH	0	-0.007	-0.011	32.706	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	431	HOH	0	0.003	0.003	19.033	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	432	HOH	0	-0.026	-0.023	3.824	-1.986	-1.477	0.005	-0.377	-0.136	0.002
413	A	433	HOH	0	-0.029	-0.030	29.759	0.001	0.001	0.000	0.000	0.000	0.000
414	A	434	HOH	0	-0.022	-0.028	32.163	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	435	HOH	0	-0.012	-0.010	27.193	0.002	0.002	0.000	0.000	0.000	0.000
416	A	436	HOH	0	-0.026	-0.027	13.051	-0.012	-0.012	0.000	0.000	0.000	0.000
417	A	437	HOH	0	0.013	-0.008	32.339	0.003	0.003	0.000	0.000	0.000	0.000
418	A	438	HOH	0	-0.014	-0.018	10.113	-0.016	-0.016	0.000	0.000	0.000	0.000
419	A	439	HOH	0	-0.023	-0.037	34.447	0.001	0.001	0.000	0.000	0.000	0.000
420	A	440	HOH	0	-0.025	-0.010	25.027	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	441	HOH	0	-0.047	-0.030	11.666	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	442	HOH	0	0.015	0.005	33.774	0.000	0.000	0.000	0.000	0.000	0.000
423	A	443	HOH	0	-0.024	-0.026	41.905	0.000	0.000	0.000	0.000	0.000	0.000
424	A	444	HOH	0	0.004	-0.007	42.089	0.000	0.000	0.000	0.000	0.000	0.000
425	A	445	HOH	0	-0.033	-0.031	37.113	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	446	HOH	0	-0.018	-0.026	21.102	0.007	0.007	0.000	0.000	0.000	0.000
427	A	447	HOH	0	0.012	-0.020	12.398	0.010	0.010	0.000	0.000	0.000	0.000
428	A	448	HOH	0	0.016	0.000	37.480	0.000	0.000	0.000	0.000	0.000	0.000
429	A	449	HOH	0	-0.028	-0.027	37.441	0.001	0.001	0.000	0.000	0.000	0.000
430	A	450	HOH	0	-0.043	-0.037	25.499	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	451	HOH	0	-0.039	-0.042	32.398	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	452	HOH	0	0.018	-0.011	14.684	-0.020	-0.020	0.000	0.000	0.000	0.000
433	A	453	HOH	0	-0.034	-0.034	19.196	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	454	HOH	0	-0.015	-0.028	21.716	0.002	0.002	0.000	0.000	0.000	0.000
435	A	455	HOH	0	-0.042	-0.046	33.524	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	456	HOH	0	0.004	-0.022	23.796	0.002	0.002	0.000	0.000	0.000	0.000
437	A	457	HOH	0	-0.023	-0.018	39.339	0.000	0.000	0.000	0.000	0.000	0.000
438	A	458	HOH	0	-0.020	-0.018	35.294	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	459	HOH	0	-0.023	-0.036	11.649	0.029	0.029	0.000	0.000	0.000	0.000
440	A	460	HOH	0	-0.002	-0.001	21.702	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	461	HOH	0	-0.013	-0.006	39.055	0.001	0.001	0.000	0.000	0.000	0.000
442	A	462	HOH	0	-0.041	-0.036	24.541	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	463	HOH	0	-0.040	-0.034	24.579	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	464	HOH	0	0.017	-0.003	23.169	0.004	0.004	0.000	0.000	0.000	0.000
445	A	465	HOH	0	-0.004	-0.007	28.253	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	466	HOH	0	0.006	-0.014	30.633	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	467	HOH	0	0.001	0.001	39.905	0.001	0.001	0.000	0.000	0.000	0.000
448	A	468	HOH	0	-0.005	-0.004	15.234	-0.022	-0.022	0.000	0.000	0.000	0.000
449	A	469	HOH	0	-0.021	-0.018	18.543	0.003	0.003	0.000	0.000	0.000	0.000
450	A	470	HOH	0	-0.005	-0.008	43.291	0.000	0.000	0.000	0.000	0.000	0.000
451	A	471	HOH	0	-0.050	-0.040	39.012	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	472	HOH	0	-0.025	-0.016	15.392	-0.024	-0.024	0.000	0.000	0.000	0.000
453	A	473	HOH	0	-0.016	-0.038	22.311	0.004	0.004	0.000	0.000	0.000	0.000
454	A	474	HOH	0	0.008	-0.006	17.829	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	475	HOH	0	0.003	0.011	22.579	0.006	0.006	0.000	0.000	0.000	0.000
456	A	476	HOH	0	-0.044	-0.034	36.148	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	477	HOH	0	0.014	-0.001	18.970	-0.007	-0.007	0.000	0.000	0.000	0.000
458	A	478	HOH	0	-0.006	-0.018	26.682	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	479	HOH	0	-0.012	-0.020	6.517	0.000	0.000	0.000	0.000	0.000	0.000
460	A	480	HOH	0	0.041	0.022	19.062	0.012	0.012	0.000	0.000	0.000	0.000
461	A	481	HOH	0	0.025	0.004	19.941	0.005	0.005	0.000	0.000	0.000	0.000
462	A	482	HOH	0	-0.027	-0.019	36.758	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	483	HOH	0	-0.025	-0.022	27.357	0.003	0.003	0.000	0.000	0.000	0.000
464	A	484	HOH	0	-0.037	-0.026	9.889	0.016	0.016	0.000	0.000	0.000	0.000
465	A	485	HOH	0	-0.007	-0.007	3.185	-0.951	-0.297	0.044	-0.402	-0.297	-0.004
466	A	486	HOH	0	-0.015	-0.014	21.641	0.007	0.007	0.000	0.000	0.000	0.000
467	A	487	HOH	0	-0.032	-0.031	29.138	0.002	0.002	0.000	0.000	0.000	0.000
468	A	488	HOH	0	-0.001	-0.001	17.518	0.000	0.000	0.000	0.000	0.000	0.000
469	A	489	HOH	0	-0.009	-0.012	4.919	-0.150	-0.150	0.000	0.000	0.000	0.000
470	A	490	HOH	0	-0.014	-0.009	42.630	0.000	0.000	0.000	0.000	0.000	0.000
471	A	491	HOH	0	-0.001	-0.012	34.798	0.000	0.000	0.000	0.000	0.000	0.000
472	A	492	HOH	0	-0.024	-0.034	15.796	-0.017	-0.017	0.000	0.000	0.000	0.000
473	A	493	HOH	0	0.001	-0.005	2.799	0.100	0.774	0.219	-0.475	-0.419	-0.002
474	A	494	HOH	0	-0.011	-0.006	37.140	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	495	HOH	0	-0.034	-0.012	13.910	0.018	0.018	0.000	0.000	0.000	0.000
476	A	496	HOH	0	0.007	-0.013	39.765	0.001	0.001	0.000	0.000	0.000	0.000
477	A	497	HOH	0	-0.005	-0.023	38.741	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	498	HOH	0	-0.039	-0.031	35.878	0.001	0.001	0.000	0.000	0.000	0.000
479	A	499	HOH	0	-0.008	-0.018	18.991	0.006	0.006	0.000	0.000	0.000	0.000
480	A	500	HOH	0	-0.033	-0.034	36.154	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	501	HOH	0	0.013	-0.001	35.048	0.000	0.000	0.000	0.000	0.000	0.000
482	A	502	HOH	0	-0.002	-0.017	18.105	-0.008	-0.008	0.000	0.000	0.000	0.000
483	A	503	HOH	0	-0.011	-0.029	31.989	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	504	HOH	0	0.011	0.006	17.100	-0.015	-0.015	0.000	0.000	0.000	0.000
485	A	505	HOH	0	-0.015	-0.011	27.090	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	506	HOH	0	0.014	0.005	24.068	0.000	0.000	0.000	0.000	0.000	0.000
487	A	507	HOH	0	0.006	0.001	15.839	0.015	0.015	0.000	0.000	0.000	0.000
488	A	508	HOH	0	0.024	-0.005	19.918	-0.004	-0.004	0.000	0.000	0.000	0.000
489	A	509	HOH	0	-0.014	-0.032	26.338	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	510	HOH	0	-0.046	-0.046	31.883	0.001	0.001	0.000	0.000	0.000	0.000
491	A	511	HOH	0	-0.001	0.003	40.227	0.000	0.000	0.000	0.000	0.000	0.000
492	A	512	HOH	0	-0.015	-0.026	29.460	0.000	0.000	0.000	0.000	0.000	0.000
493	A	513	HOH	0	0.004	-0.011	41.202	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	514	HOH	0	0.013	0.011	32.538	0.000	0.000	0.000	0.000	0.000	0.000
495	A	515	HOH	0	-0.031	-0.029	38.405	0.001	0.001	0.000	0.000	0.000	0.000
496	A	516	HOH	0	-0.002	-0.005	18.139	-0.012	-0.012	0.000	0.000	0.000	0.000
497	A	517	HOH	0	-0.005	-0.008	15.811	0.027	0.027	0.000	0.000	0.000	0.000
498	A	518	HOH	0	0.005	-0.014	34.545	0.001	0.001	0.000	0.000	0.000	0.000
499	A	519	HOH	0	-0.020	-0.020	37.884	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	520	HOH	0	-0.023	-0.018	35.464	0.001	0.001	0.000	0.000	0.000	0.000
501	A	521	HOH	0	-0.035	-0.034	39.102	0.000	0.000	0.000	0.000	0.000	0.000
502	A	522	HOH	0	-0.043	-0.042	31.667	0.002	0.002	0.000	0.000	0.000	0.000
503	A	523	HOH	0	-0.013	-0.013	16.666	-0.005	-0.005	0.000	0.000	0.000	0.000
504	A	524	HOH	0	-0.041	-0.030	23.421	0.004	0.004	0.000	0.000	0.000	0.000
505	A	525	HOH	0	-0.035	-0.052	49.995	0.000	0.000	0.000	0.000	0.000	0.000
506	A	526	HOH	0	-0.003	-0.006	24.279	0.006	0.006	0.000	0.000	0.000	0.000
507	A	527	HOH	0	-0.017	-0.020	33.270	0.000	0.000	0.000	0.000	0.000	0.000
508	A	528	HOH	0	-0.006	-0.010	21.471	-0.004	-0.004	0.000	0.000	0.000	0.000
509	A	529	HOH	0	0.011	0.007	40.852	0.001	0.001	0.000	0.000	0.000	0.000
510	A	530	HOH	0	0.016	-0.006	17.742	0.008	0.008	0.000	0.000	0.000	0.000
511	A	531	HOH	0	-0.030	-0.024	36.835	0.001	0.001	0.000	0.000	0.000	0.000
512	A	532	HOH	0	-0.019	-0.021	43.197	0.001	0.001	0.000	0.000	0.000	0.000
513	A	533	HOH	0	0.018	-0.010	28.207	0.004	0.004	0.000	0.000	0.000	0.000
514	A	534	HOH	0	-0.052	-0.036	32.643	-0.002	-0.002	0.000	0.000	0.000	0.000
515	A	535	HOH	0	0.013	-0.012	37.542	0.000	0.000	0.000	0.000	0.000	0.000
516	A	536	HOH	0	-0.026	-0.031	25.881	0.002	0.002	0.000	0.000	0.000	0.000
517	A	537	HOH	0	-0.016	-0.016	8.848	-0.034	-0.034	0.000	0.000	0.000	0.000
518	A	538	HOH	0	-0.023	-0.018	23.760	-0.005	-0.005	0.000	0.000	0.000	0.000
519	A	539	HOH	0	-0.016	-0.015	26.430	0.000	0.000	0.000	0.000	0.000	0.000
520	A	540	HOH	0	-0.011	-0.009	16.879	-0.019	-0.019	0.000	0.000	0.000	0.000
521	A	541	HOH	0	-0.018	-0.019	11.833	-0.033	-0.033	0.000	0.000	0.000	0.000
522	A	542	HOH	0	0.022	0.014	16.821	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	543	HOH	0	-0.021	-0.030	16.542	0.006	0.006	0.000	0.000	0.000	0.000
524	A	544	HOH	0	-0.004	-0.019	4.205	-0.198	-0.186	-0.001	-0.004	-0.007	0.000
525	A	545	HOH	0	0.005	0.002	24.888	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	546	HOH	0	-0.001	-0.008	32.434	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	547	HOH	0	-0.019	-0.024	29.931	0.001	0.001	0.000	0.000	0.000	0.000
528	A	548	HOH	0	-0.013	-0.013	36.873	0.001	0.001	0.000	0.000	0.000	0.000
529	A	549	HOH	0	0.008	0.010	2.831	-2.060	-0.978	0.428	-0.907	-0.603	-0.008
530	A	550	HOH	0	-0.012	-0.018	3.150	-1.444	-1.097	0.025	-0.224	-0.149	-0.001
531	A	551	HOH	0	-0.014	-0.009	31.230	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	552	HOH	0	-0.020	-0.023	35.120	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	553	HOH	0	-0.009	-0.010	33.664	0.001	0.001	0.000	0.000	0.000	0.000
534	A	554	HOH	0	-0.031	-0.027	6.418	0.038	0.038	0.000	0.000	0.000	0.000
535	A	555	HOH	0	-0.018	-0.025	22.404	-0.006	-0.006	0.000	0.000	0.000	0.000
536	A	556	HOH	0	0.007	-0.003	20.744	0.009	0.009	0.000	0.000	0.000	0.000
537	A	557	HOH	0	0.023	0.010	23.038	0.006	0.006	0.000	0.000	0.000	0.000
538	A	558	HOH	0	-0.034	-0.032	29.590	-0.004	-0.004	0.000	0.000	0.000	0.000
539	A	559	HOH	0	-0.005	-0.008	19.650	-0.004	-0.004	0.000	0.000	0.000	0.000
540	A	560	HOH	0	-0.012	-0.026	10.220	-0.036	-0.036	0.000	0.000	0.000	0.000
541	A	561	HOH	0	-0.011	-0.012	28.039	0.002	0.002	0.000	0.000	0.000	0.000
542	A	562	HOH	0	-0.056	-0.041	14.233	-0.023	-0.023	0.000	0.000	0.000	0.000
543	A	563	HOH	0	-0.018	-0.025	21.026	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	564	HOH	0	-0.003	-0.014	32.148	-0.003	-0.003	0.000	0.000	0.000	0.000
545	A	565	HOH	0	0.023	0.017	15.683	-0.017	-0.017	0.000	0.000	0.000	0.000
546	A	566	HOH	0	-0.026	-0.016	21.573	0.004	0.004	0.000	0.000	0.000	0.000
547	A	567	HOH	0	-0.003	-0.005	27.132	0.002	0.002	0.000	0.000	0.000	0.000
548	A	568	HOH	0	-0.030	-0.038	37.405	0.000	0.000	0.000	0.000	0.000	0.000
549	A	569	HOH	0	-0.012	-0.022	17.058	-0.006	-0.006	0.000	0.000	0.000	0.000
550	A	570	HOH	0	-0.021	-0.031	7.528	-0.155	-0.155	0.000	0.000	0.000	0.000
551	A	571	HOH	0	0.028	0.014	46.475	0.000	0.000	0.000	0.000	0.000	0.000
552	A	572	HOH	0	-0.040	-0.027	35.229	0.001	0.001	0.000	0.000	0.000	0.000
553	A	573	HOH	0	-0.022	-0.020	23.807	-0.005	-0.005	0.000	0.000	0.000	0.000
554	A	574	HOH	0	-0.002	-0.001	15.095	-0.003	-0.003	0.000	0.000	0.000	0.000
555	A	575	HOH	0	0.010	-0.003	35.982	0.001	0.001	0.000	0.000	0.000	0.000
556	A	576	HOH	0	-0.010	-0.021	35.269	0.001	0.001	0.000	0.000	0.000	0.000
557	A	577	HOH	0	-0.028	-0.020	30.863	0.001	0.001	0.000	0.000	0.000	0.000
558	A	578	HOH	0	0.004	-0.005	42.295	0.000	0.000	0.000	0.000	0.000	0.000
559	A	579	HOH	0	-0.008	-0.014	39.653	0.000	0.000	0.000	0.000	0.000	0.000
560	A	580	HOH	0	-0.001	-0.005	39.999	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	581	HOH	0	-0.048	-0.055	41.214	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	582	HOH	0	0.009	-0.007	33.101	0.002	0.002	0.000	0.000	0.000	0.000
563	A	583	HOH	0	0.009	-0.003	30.619	-0.004	-0.004	0.000	0.000	0.000	0.000
564	A	584	HOH	0	-0.002	-0.014	30.366	-0.004	-0.004	0.000	0.000	0.000	0.000
565	A	585	HOH	0	-0.038	-0.038	41.055	0.001	0.001	0.000	0.000	0.000	0.000
566	A	586	HOH	0	-0.010	-0.009	35.404	0.001	0.001	0.000	0.000	0.000	0.000
567	A	587	HOH	0	-0.011	-0.015	27.521	-0.003	-0.003	0.000	0.000	0.000	0.000
568	A	588	HOH	0	-0.019	-0.019	22.478	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	589	HOH	0	-0.028	-0.037	30.268	0.003	0.003	0.000	0.000	0.000	0.000
570	A	590	HOH	0	-0.002	-0.007	27.363	0.003	0.003	0.000	0.000	0.000	0.000
571	A	591	HOH	0	-0.013	-0.007	19.119	-0.004	-0.004	0.000	0.000	0.000	0.000
572	A	592	HOH	0	-0.032	-0.026	5.330	-0.122	-0.122	0.000	0.000	0.000	0.000
573	A	593	HOH	0	0.010	0.006	38.395	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	594	HOH	0	-0.025	-0.014	16.211	0.007	0.007	0.000	0.000	0.000	0.000
575	A	595	HOH	0	-0.016	-0.017	34.375	0.001	0.001	0.000	0.000	0.000	0.000
576	A	596	HOH	0	-0.032	-0.013	32.466	-0.002	-0.002	0.000	0.000	0.000	0.000
577	A	597	HOH	0	-0.023	-0.030	31.772	0.001	0.001	0.000	0.000	0.000	0.000
578	A	598	HOH	0	-0.021	-0.042	1.773	-9.770	-21.864	20.229	-6.031	-2.104	0.026
579	A	599	HOH	0	-0.002	-0.012	27.253	-0.004	-0.004	0.000	0.000	0.000	0.000
580	A	600	HOH	0	-0.021	-0.018	23.737	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	601	HOH	0	-0.026	-0.023	44.279	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	602	HOH	0	-0.020	-0.008	5.055	0.058	0.058	0.000	0.000	0.000	0.000
583	A	603	HOH	0	-0.019	-0.026	29.735	0.001	0.001	0.000	0.000	0.000	0.000
584	A	604	HOH	0	-0.015	-0.019	17.291	0.005	0.005	0.000	0.000	0.000	0.000
585	A	605	HOH	0	-0.053	-0.037	8.267	-0.004	-0.004	0.000	0.000	0.000	0.000
586	A	606	HOH	0	0.032	0.017	22.193	-0.008	-0.008	0.000	0.000	0.000	0.000
587	A	607	HOH	0	0.013	0.002	41.230	0.001	0.001	0.000	0.000	0.000	0.000
588	A	608	HOH	0	-0.016	-0.021	37.851	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	609	HOH	0	-0.038	-0.028	40.494	0.001	0.001	0.000	0.000	0.000	0.000
590	A	610	HOH	0	-0.008	-0.011	24.638	-0.002	-0.002	0.000	0.000	0.000	0.000
591	A	611	HOH	0	-0.010	-0.004	12.488	0.004	0.004	0.000	0.000	0.000	0.000
592	A	612	HOH	0	-0.038	-0.044	29.562	-0.003	-0.003	0.000	0.000	0.000	0.000
593	A	613	HOH	0	0.006	-0.001	25.875	0.005	0.005	0.000	0.000	0.000	0.000
594	A	614	HOH	0	0.013	0.008	36.934	0.001	0.001	0.000	0.000	0.000	0.000
595	A	615	HOH	0	-0.011	-0.014	14.674	0.006	0.006	0.000	0.000	0.000	0.000
596	A	616	HOH	0	-0.004	-0.006	29.580	0.003	0.003	0.000	0.000	0.000	0.000
597	A	617	HOH	0	-0.019	-0.004	17.538	0.000	0.000	0.000	0.000	0.000	0.000
598	A	618	HOH	0	0.011	0.006	35.394	0.001	0.001	0.000	0.000	0.000	0.000
599	A	619	HOH	0	0.030	0.022	29.342	-0.002	-0.002	0.000	0.000	0.000	0.000
600	A	620	HOH	0	-0.001	-0.004	35.921	0.002	0.002	0.000	0.000	0.000	0.000
601	A	621	HOH	0	0.030	0.026	36.438	0.001	0.001	0.000	0.000	0.000	0.000
602	A	622	HOH	0	-0.056	-0.040	19.018	-0.005	-0.005	0.000	0.000	0.000	0.000
603	A	623	HOH	0	-0.009	-0.013	38.215	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	624	HOH	0	-0.040	-0.039	22.775	0.000	0.000	0.000	0.000	0.000	0.000
605	B	201	HOH	0	-0.037	-0.035	41.724	0.000	0.000	0.000	0.000	0.000	0.000
606	B	202	HOH	0	-0.002	-0.011	19.163	-0.002	-0.002	0.000	0.000	0.000	0.000
607	B	203	HOH	0	-0.021	-0.029	25.539	0.002	0.002	0.000	0.000	0.000	0.000
608	B	204	HOH	0	-0.036	-0.028	30.859	-0.002	-0.002	0.000	0.000	0.000	0.000
609	B	205	HOH	0	0.000	0.000	36.600	-0.001	-0.001	0.000	0.000	0.000	0.000
610	B	206	HOH	0	-0.017	-0.026	39.019	0.000	0.000	0.000	0.000	0.000	0.000
611	B	207	HOH	0	-0.006	-0.004	23.419	0.006	0.006	0.000	0.000	0.000	0.000
612	B	208	HOH	0	-0.014	-0.029	34.288	-0.002	-0.002	0.000	0.000	0.000	0.000
613	B	209	HOH	0	-0.058	-0.044	43.832	0.000	0.000	0.000	0.000	0.000	0.000
614	B	210	HOH	0	-0.028	-0.023	31.429	0.002	0.002	0.000	0.000	0.000	0.000
615	B	211	HOH	0	-0.025	-0.034	36.166	-0.001	-0.001	0.000	0.000	0.000	0.000
616	B	212	HOH	0	-0.013	-0.015	40.302	0.001	0.001	0.000	0.000	0.000	0.000
617	B	213	HOH	0	-0.006	-0.013	39.176	0.002	0.002	0.000	0.000	0.000	0.000
618	B	214	HOH	0	-0.047	-0.034	29.575	0.005	0.005	0.000	0.000	0.000	0.000
619	B	215	HOH	0	-0.021	-0.019	37.485	0.002	0.002	0.000	0.000	0.000	0.000
620	B	216	HOH	0	-0.005	-0.002	45.505	0.000	0.000	0.000	0.000	0.000	0.000
621	B	217	HOH	0	-0.009	-0.005	32.094	-0.001	-0.001	0.000	0.000	0.000	0.000
622	B	218	HOH	0	-0.018	-0.022	29.139	-0.001	-0.001	0.000	0.000	0.000	0.000
623	B	219	HOH	0	-0.034	-0.025	42.710	0.000	0.000	0.000	0.000	0.000	0.000
624	B	220	HOH	0	-0.014	-0.017	33.886	0.000	0.000	0.000	0.000	0.000	0.000
625	B	221	HOH	0	-0.022	-0.028	43.984	0.001	0.001	0.000	0.000	0.000	0.000
626	B	222	HOH	0	-0.020	-0.024	36.960	0.002	0.002	0.000	0.000	0.000	0.000
627	B	223	HOH	0	-0.020	-0.013	27.682	-0.002	-0.002	0.000	0.000	0.000	0.000
628	B	224	HOH	0	-0.047	-0.041	29.220	0.001	0.001	0.000	0.000	0.000	0.000
629	B	225	HOH	0	0.003	-0.024	32.395	0.000	0.000	0.000	0.000	0.000	0.000
630	B	226	HOH	0	0.004	-0.007	26.921	0.003	0.003	0.000	0.000	0.000	0.000
631	B	227	HOH	0	0.000	0.000	33.952	-0.003	-0.003	0.000	0.000	0.000	0.000
632	B	228	HOH	0	0.007	0.002	25.604	0.004	0.004	0.000	0.000	0.000	0.000
633	B	229	HOH	0	-0.022	-0.019	25.508	0.000	0.000	0.000	0.000	0.000	0.000
634	B	230	HOH	0	-0.007	-0.012	37.795	-0.001	-0.001	0.000	0.000	0.000	0.000
635	B	231	HOH	0	-0.003	-0.006	28.717	0.001	0.001	0.000	0.000	0.000	0.000
636	B	232	HOH	0	-0.017	-0.007	37.190	0.000	0.000	0.000	0.000	0.000	0.000
637	B	233	HOH	0	0.017	-0.019	40.188	-0.001	-0.001	0.000	0.000	0.000	0.000
638	B	234	HOH	0	0.000	-0.007	36.604	0.000	0.000	0.000	0.000	0.000	0.000
639	B	235	HOH	0	-0.030	-0.023	34.506	-0.001	-0.001	0.000	0.000	0.000	0.000
640	B	236	HOH	0	-0.026	-0.019	28.163	0.005	0.005	0.000	0.000	0.000	0.000
641	B	237	HOH	0	0.009	0.006	46.714	-0.001	-0.001	0.000	0.000	0.000	0.000
642	B	238	HOH	0	-0.026	-0.023	32.545	0.002	0.002	0.000	0.000	0.000	0.000
643	B	239	HOH	0	0.004	-0.002	43.200	0.002	0.002	0.000	0.000	0.000	0.000
644	B	240	HOH	0	-0.027	-0.047	38.043	0.002	0.002	0.000	0.000	0.000	0.000
645	B	241	HOH	0	-0.040	-0.035	31.418	-0.004	-0.004	0.000	0.000	0.000	0.000
646	B	242	HOH	0	-0.031	-0.036	30.204	-0.003	-0.003	0.000	0.000	0.000	0.000
647	B	243	HOH	0	-0.039	-0.040	39.863	0.000	0.000	0.000	0.000	0.000	0.000
648	B	244	HOH	0	0.003	-0.004	30.142	-0.004	-0.004	0.000	0.000	0.000	0.000
649	B	245	HOH	0	-0.035	-0.024	36.841	-0.001	-0.001	0.000	0.000	0.000	0.000
650	B	246	HOH	0	-0.010	-0.014	36.336	0.000	0.000	0.000	0.000	0.000	0.000
651	B	247	HOH	0	0.009	-0.009	40.392	0.001	0.001	0.000	0.000	0.000	0.000
652	B	248	HOH	0	-0.011	-0.016	18.057	-0.002	-0.002	0.000	0.000	0.000	0.000
653	B	249	HOH	0	-0.062	-0.045	41.982	0.000	0.000	0.000	0.000	0.000	0.000
654	B	250	HOH	0	0.011	-0.009	25.941	-0.005	-0.005	0.000	0.000	0.000	0.000
655	B	251	HOH	0	-0.053	-0.046	28.466	0.005	0.005	0.000	0.000	0.000	0.000
656	B	252	HOH	0	0.011	0.000	35.997	0.000	0.000	0.000	0.000	0.000	0.000
657	B	253	HOH	0	-0.051	-0.049	34.153	-0.002	-0.002	0.000	0.000	0.000	0.000
658	B	254	HOH	0	0.002	-0.004	17.271	-0.012	-0.012	0.000	0.000	0.000	0.000
659	B	255	HOH	0	-0.033	-0.035	37.332	0.001	0.001	0.000	0.000	0.000	0.000
660	B	256	HOH	0	0.001	0.007	21.667	-0.002	-0.002	0.000	0.000	0.000	0.000
661	B	257	HOH	0	-0.004	-0.014	30.555	0.000	0.000	0.000	0.000	0.000	0.000
662	B	258	HOH	0	0.010	0.007	35.070	-0.002	-0.002	0.000	0.000	0.000	0.000
663	B	259	HOH	0	0.004	-0.011	22.812	0.004	0.004	0.000	0.000	0.000	0.000
664	B	260	HOH	0	-0.020	-0.019	34.924	-0.002	-0.002	0.000	0.000	0.000	0.000
665	B	261	HOH	0	-0.057	-0.040	42.984	0.000	0.000	0.000	0.000	0.000	0.000
666	B	262	HOH	0	0.005	0.002	29.149	-0.001	-0.001	0.000	0.000	0.000	0.000
667	B	263	HOH	0	-0.004	-0.012	40.053	0.001	0.001	0.000	0.000	0.000	0.000
668	B	264	HOH	0	-0.008	-0.019	34.076	-0.001	-0.001	0.000	0.000	0.000	0.000
669	B	265	HOH	0	-0.046	-0.038	39.842	-0.002	-0.002	0.000	0.000	0.000	0.000
670	B	266	HOH	0	0.008	0.013	24.390	-0.003	-0.003	0.000	0.000	0.000	0.000
671	B	267	HOH	0	0.012	0.006	23.942	0.005	0.005	0.000	0.000	0.000	0.000
672	B	268	HOH	0	0.009	-0.008	31.762	0.000	0.000	0.000	0.000	0.000	0.000
673	B	269	HOH	0	0.034	0.021	45.590	0.000	0.000	0.000	0.000	0.000	0.000
674	B	270	HOH	0	0.009	-0.009	44.416	0.001	0.001	0.000	0.000	0.000	0.000
675	B	271	HOH	0	0.022	0.006	28.831	-0.001	-0.001	0.000	0.000	0.000	0.000
676	B	272	HOH	0	0.013	-0.001	26.259	0.001	0.001	0.000	0.000	0.000	0.000
677	B	273	HOH	0	-0.001	-0.007	27.857	-0.002	-0.002	0.000	0.000	0.000	0.000
678	B	274	HOH	0	-0.002	-0.008	35.426	0.000	0.000	0.000	0.000	0.000	0.000
679	B	275	HOH	0	0.017	0.008	30.498	-0.002	-0.002	0.000	0.000	0.000	0.000
680	B	276	HOH	0	-0.014	-0.010	18.023	-0.003	-0.003	0.000	0.000	0.000	0.000
681	B	277	HOH	0	-0.044	-0.040	39.475	-0.002	-0.002	0.000	0.000	0.000	0.000
682	B	278	HOH	0	0.009	-0.002	30.975	0.000	0.000	0.000	0.000	0.000	0.000
683	B	279	HOH	0	0.004	0.002	26.638	0.006	0.006	0.000	0.000	0.000	0.000
684	B	280	HOH	0	0.003	-0.014	42.441	0.001	0.001	0.000	0.000	0.000	0.000
685	B	281	HOH	0	0.034	0.009	38.022	0.000	0.000	0.000	0.000	0.000	0.000
686	B	282	HOH	0	-0.007	-0.005	31.499	0.000	0.000	0.000	0.000	0.000	0.000
687	B	283	HOH	0	0.002	-0.006	39.796	0.001	0.001	0.000	0.000	0.000	0.000
688	B	284	HOH	0	0.031	0.009	43.213	0.000	0.000	0.000	0.000	0.000	0.000
689	B	285	HOH	0	-0.017	-0.021	34.870	-0.001	-0.001	0.000	0.000	0.000	0.000
690	B	286	HOH	0	-0.005	-0.014	35.318	0.001	0.001	0.000	0.000	0.000	0.000
691	B	287	HOH	0	0.022	0.007	39.089	0.002	0.002	0.000	0.000	0.000	0.000
692	B	288	HOH	0	-0.008	-0.024	34.917	0.000	0.000	0.000	0.000	0.000	0.000
693	B	289	HOH	0	-0.022	-0.016	20.950	0.003	0.003	0.000	0.000	0.000	0.000
694	B	290	HOH	0	-0.009	-0.014	30.166	-0.001	-0.001	0.000	0.000	0.000	0.000
695	B	291	HOH	0	-0.052	-0.044	48.601	-0.001	-0.001	0.000	0.000	0.000	0.000
696	B	292	HOH	0	-0.012	-0.011	22.215	0.006	0.006	0.000	0.000	0.000	0.000
697	B	293	HOH	0	0.005	-0.018	19.675	-0.005	-0.005	0.000	0.000	0.000	0.000
698	B	294	HOH	0	0.010	0.004	24.969	-0.003	-0.003	0.000	0.000	0.000	0.000
699	B	295	HOH	0	-0.004	-0.006	37.819	0.001	0.001	0.000	0.000	0.000	0.000
700	B	296	HOH	0	0.000	-0.011	40.953	0.000	0.000	0.000	0.000	0.000	0.000
701	B	297	HOH	0	-0.063	-0.052	31.483	0.003	0.003	0.000	0.000	0.000	0.000
702	B	298	HOH	0	-0.008	-0.009	29.804	0.000	0.000	0.000	0.000	0.000	0.000
703	B	299	HOH	0	0.032	0.024	21.523	0.002	0.002	0.000	0.000	0.000	0.000
704	B	300	HOH	0	0.012	0.006	30.775	0.001	0.001	0.000	0.000	0.000	0.000
705	B	301	HOH	0	0.020	0.002	20.619	0.005	0.005	0.000	0.000	0.000	0.000
706	B	302	HOH	0	0.002	0.000	26.442	0.002	0.002	0.000	0.000	0.000	0.000
707	B	303	HOH	0	-0.032	-0.023	35.623	-0.001	-0.001	0.000	0.000	0.000	0.000
708	B	304	HOH	0	-0.030	-0.036	39.126	0.000	0.000	0.000	0.000	0.000	0.000
709	B	305	HOH	0	0.001	-0.004	27.192	0.001	0.001	0.000	0.000	0.000	0.000
710	B	306	HOH	0	-0.022	-0.024	34.368	0.000	0.000	0.000	0.000	0.000	0.000
711	B	307	HOH	0	-0.030	-0.023	42.559	0.001	0.001	0.000	0.000	0.000	0.000
712	C	101	HOH	0	-0.014	-0.023	28.451	0.000	0.000	0.000	0.000	0.000	0.000
713	C	102	HOH	0	0.000	-0.003	39.086	0.000	0.000	0.000	0.000	0.000	0.000
714	C	103	HOH	0	-0.035	-0.029	32.008	-0.002	-0.002	0.000	0.000	0.000	0.000
715	C	104	HOH	0	0.002	0.008	25.014	0.001	0.001	0.000	0.000	0.000	0.000
716	C	105	HOH	0	0.012	0.016	31.461	0.002	0.002	0.000	0.000	0.000	0.000
717	C	106	HOH	0	-0.015	-0.023	27.842	0.000	0.000	0.000	0.000	0.000	0.000
718	C	107	HOH	0	-0.025	-0.035	28.779	0.002	0.002	0.000	0.000	0.000	0.000
719	C	108	HOH	0	0.000	-0.007	35.823	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLY )