FMO DATABASE

FMODB ID: YQG52

Calculation Name: 6WX4-DI-Xray144

Preferred Name:

Target Type:

Ligand Name: (2~{s})-2-azanyl-4-(4-hydroxyphenyl)butanoic acid

ligand 3-letter code: 73O

PDB ID: 6WX4

Chain ID: DI

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	515
LigandCharge	LIG=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5733013.317567
FMO2-HF: Nuclear repulsion	5586975.150338
FMO2-HF: Total energy	-146038.167229
FMO2-MP2: Total energy	-146451.072146

3D Structure

Snapshot

Ligand structure

LIG

Ligand Interaction

Ligand binding energy without solvent (frag 1-110,112-320 : frag 321)

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.
-170.5939	-132.8856	87.7785	-41.2961	-84.1907	0.1417

Interactive mode: IFIE and PIEDA for fragment #321(I:1:LIG )

Summations of interaction energy for fragment #321(I:1:LIG )

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.
-278.046	-262.617	167.085	-72.085	-110.426	-0.19

Interaction energy analysis for fragmet #321(I:1:LIG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.793 / q_NPA : 0.864

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	D	1	GLU	-1	-0.955	-0.980	52.176	-5.581	-5.581	0.000	0.000	0.000	0.000
2	D	2	VAL	0	-0.016	-0.006	47.593	-0.108	-0.108	0.000	0.000	0.000	0.000
3	D	3	ARG	1	0.914	0.962	43.595	6.465	6.465	0.000	0.000	0.000	0.000
4	D	4	THR	0	0.019	-0.002	43.910	-0.080	-0.080	0.000	0.000	0.000	0.000
5	D	5	ILE	0	-0.064	-0.022	37.919	0.070	0.070	0.000	0.000	0.000	0.000
6	D	6	LYS	1	0.948	0.974	41.312	6.381	6.381	0.000	0.000	0.000	0.000
7	D	7	VAL	0	-0.028	-0.003	35.722	-0.061	-0.061	0.000	0.000	0.000	0.000
8	D	8	PHE	0	0.017	0.010	34.920	0.171	0.171	0.000	0.000	0.000	0.000
9	D	9	THR	0	-0.011	-0.002	33.194	-0.148	-0.148	0.000	0.000	0.000	0.000
10	D	10	THR	0	0.018	0.005	29.369	0.021	0.021	0.000	0.000	0.000	0.000
11	D	11	VAL	0	0.049	0.016	28.682	-0.256	-0.256	0.000	0.000	0.000	0.000
12	D	12	ASP	-1	-0.704	-0.812	27.523	-9.796	-9.796	0.000	0.000	0.000	0.000
13	D	13	ASN	0	-0.032	-0.006	27.265	0.066	0.066	0.000	0.000	0.000	0.000
14	D	14	ILE	0	-0.021	0.004	29.691	0.122	0.122	0.000	0.000	0.000	0.000
15	D	15	ASN	0	-0.031	-0.017	32.458	0.532	0.532	0.000	0.000	0.000	0.000
16	D	16	LEU	0	-0.036	-0.007	32.710	-0.214	-0.214	0.000	0.000	0.000	0.000
17	D	17	HIS	0	-0.028	-0.020	35.226	0.412	0.412	0.000	0.000	0.000	0.000
18	D	18	THR	0	-0.058	-0.032	37.753	-0.028	-0.028	0.000	0.000	0.000	0.000
19	D	19	GLN	0	0.010	0.015	37.372	0.181	0.181	0.000	0.000	0.000	0.000
20	D	20	VAL	0	-0.028	-0.018	40.363	0.038	0.038	0.000	0.000	0.000	0.000
21	D	21	VAL	0	-0.027	0.000	37.549	-0.041	-0.041	0.000	0.000	0.000	0.000
22	D	22	ASP	-1	-0.722	-0.835	40.885	-6.540	-6.540	0.000	0.000	0.000	0.000
23	D	23	MET	0	-0.037	-0.028	40.487	-0.110	-0.110	0.000	0.000	0.000	0.000
24	D	24	SER	0	-0.092	-0.054	41.088	-0.091	-0.091	0.000	0.000	0.000	0.000
25	D	25	MET	0	-0.009	-0.004	40.003	-0.018	-0.018	0.000	0.000	0.000	0.000
26	D	26	THR	0	-0.006	-0.019	34.451	-0.116	-0.116	0.000	0.000	0.000	0.000
27	D	27	TYR	0	0.066	0.007	32.570	0.135	0.135	0.000	0.000	0.000	0.000
28	D	28	GLY	0	-0.013	-0.006	32.948	-0.022	-0.022	0.000	0.000	0.000	0.000
29	D	29	GLN	0	-0.064	-0.023	33.553	0.049	0.049	0.000	0.000	0.000	0.000
30	D	30	GLN	0	0.002	0.023	36.639	0.286	0.286	0.000	0.000	0.000	0.000
31	D	31	PHE	0	0.036	0.011	33.658	0.080	0.080	0.000	0.000	0.000	0.000
32	D	32	GLY	0	0.017	0.037	32.818	-0.157	-0.157	0.000	0.000	0.000	0.000
33	D	33	PRO	0	-0.030	-0.028	27.281	0.080	0.080	0.000	0.000	0.000	0.000
34	D	34	THR	0	0.021	0.017	28.759	0.140	0.140	0.000	0.000	0.000	0.000
35	D	35	TYR	0	-0.025	-0.005	23.001	-0.168	-0.168	0.000	0.000	0.000	0.000
36	D	36	LEU	0	0.018	0.017	26.205	0.276	0.276	0.000	0.000	0.000	0.000
37	D	37	ASP	-1	-0.862	-0.909	23.520	-10.093	-10.093	0.000	0.000	0.000	0.000
38	D	38	GLY	0	0.034	0.008	20.948	-0.336	-0.336	0.000	0.000	0.000	0.000
39	D	39	ALA	0	-0.050	-0.019	21.594	-0.368	-0.368	0.000	0.000	0.000	0.000
40	D	40	ASP	-1	-0.748	-0.823	23.383	-10.664	-10.664	0.000	0.000	0.000	0.000
41	D	41	VAL	0	-0.008	0.008	25.033	0.151	0.151	0.000	0.000	0.000	0.000
42	D	42	THR	0	0.016	-0.015	27.670	0.385	0.385	0.000	0.000	0.000	0.000
43	D	43	LYS	1	0.950	0.962	28.020	10.425	10.425	0.000	0.000	0.000	0.000
44	D	44	ILE	0	-0.021	0.007	30.229	0.160	0.160	0.000	0.000	0.000	0.000
45	D	45	LYS	1	0.898	0.960	33.069	7.238	7.238	0.000	0.000	0.000	0.000
46	D	46	PRO	0	0.002	0.020	35.716	-0.098	-0.098	0.000	0.000	0.000	0.000
47	D	47	HIS	0	0.063	0.039	35.725	0.110	0.110	0.000	0.000	0.000	0.000
48	D	48	ASN	0	0.050	0.004	37.549	-0.056	-0.056	0.000	0.000	0.000	0.000
49	D	49	SER	0	-0.036	-0.023	35.129	-0.027	-0.027	0.000	0.000	0.000	0.000
50	D	50	HIS	0	0.014	0.005	31.937	-0.025	-0.025	0.000	0.000	0.000	0.000
51	D	51	GLU	-1	-0.797	-0.887	35.522	-6.912	-6.912	0.000	0.000	0.000	0.000
52	D	52	GLY	0	-0.006	0.003	37.486	-0.032	-0.032	0.000	0.000	0.000	0.000
53	D	53	LYS	1	0.894	0.974	31.352	8.126	8.126	0.000	0.000	0.000	0.000
54	D	54	THR	0	0.037	0.016	30.362	0.128	0.128	0.000	0.000	0.000	0.000
55	D	55	PHE	0	-0.036	-0.016	29.765	-0.265	-0.265	0.000	0.000	0.000	0.000
56	D	56	TYR	0	-0.006	-0.016	25.498	0.125	0.125	0.000	0.000	0.000	0.000
57	D	57	VAL	0	0.002	-0.001	28.503	0.010	0.010	0.000	0.000	0.000	0.000
58	D	58	LEU	0	-0.040	-0.024	26.127	-0.312	-0.312	0.000	0.000	0.000	0.000
59	D	59	PRO	0	0.018	0.011	28.390	0.336	0.336	0.000	0.000	0.000	0.000
60	D	60	ASN	0	-0.050	-0.026	31.392	-0.194	-0.194	0.000	0.000	0.000	0.000
61	D	61	ASP	-1	-0.797	-0.882	34.139	-8.075	-8.075	0.000	0.000	0.000	0.000
62	D	62	ASP	-1	-0.820	-0.909	35.889	-8.302	-8.302	0.000	0.000	0.000	0.000
63	D	63	THR	0	0.006	0.009	37.008	-0.086	-0.086	0.000	0.000	0.000	0.000
64	D	64	LEU	0	-0.007	0.003	32.851	-0.234	-0.234	0.000	0.000	0.000	0.000
65	D	65	ARG	1	0.893	0.956	32.135	8.654	8.654	0.000	0.000	0.000	0.000
66	D	66	VAL	0	0.025	0.029	32.215	-0.329	-0.329	0.000	0.000	0.000	0.000
67	D	67	GLU	-1	-0.739	-0.843	32.832	-8.778	-8.778	0.000	0.000	0.000	0.000
68	D	68	ALA	0	-0.004	-0.003	28.106	-0.287	-0.287	0.000	0.000	0.000	0.000
69	D	69	PHE	0	-0.043	-0.015	27.134	-0.460	-0.460	0.000	0.000	0.000	0.000
70	D	70	GLU	-1	-0.908	-0.954	29.078	-9.129	-9.129	0.000	0.000	0.000	0.000
71	D	71	TYR	0	0.012	0.041	25.525	-0.355	-0.355	0.000	0.000	0.000	0.000
72	D	72	TYR	0	-0.046	-0.050	23.070	-0.516	-0.516	0.000	0.000	0.000	0.000
73	D	73	HIS	0	0.015	0.030	24.173	-1.017	-1.017	0.000	0.000	0.000	0.000
74	D	74	THR	0	0.002	0.008	22.084	-0.189	-0.189	0.000	0.000	0.000	0.000
75	D	75	THR	0	0.055	0.041	24.693	0.206	0.206	0.000	0.000	0.000	0.000
76	D	76	ASP	-1	-0.809	-0.857	20.868	-14.015	-14.015	0.000	0.000	0.000	0.000
77	D	77	PRO	0	0.053	0.041	24.375	-0.020	-0.020	0.000	0.000	0.000	0.000
78	D	78	SER	0	-0.029	-0.014	20.937	-0.105	-0.105	0.000	0.000	0.000	0.000
79	D	79	PHE	0	0.032	0.021	19.086	-0.331	-0.331	0.000	0.000	0.000	0.000
80	D	80	LEU	0	0.041	0.020	21.071	-0.398	-0.398	0.000	0.000	0.000	0.000
81	D	81	GLY	0	0.043	0.026	22.210	-0.035	-0.035	0.000	0.000	0.000	0.000
82	D	82	ARG	1	0.773	0.878	16.756	16.165	16.165	0.000	0.000	0.000	0.000
83	D	83	TYR	0	0.002	-0.004	17.304	-0.688	-0.688	0.000	0.000	0.000	0.000
84	D	84	MET	0	-0.003	0.015	18.145	-0.016	-0.016	0.000	0.000	0.000	0.000
85	D	85	SER	0	0.002	0.009	17.342	0.163	0.163	0.000	0.000	0.000	0.000
86	D	86	ALA	0	-0.042	-0.014	13.658	-0.278	-0.278	0.000	0.000	0.000	0.000
87	D	87	LEU	0	0.065	0.034	14.755	-0.085	-0.085	0.000	0.000	0.000	0.000
88	D	88	ASN	0	-0.066	-0.031	17.203	0.740	0.740	0.000	0.000	0.000	0.000
89	D	89	HIS	0	-0.018	-0.014	12.543	0.424	0.424	0.000	0.000	0.000	0.000
90	D	90	THR	0	0.029	0.003	11.648	0.396	0.396	0.000	0.000	0.000	0.000
91	D	91	LYS	1	0.888	0.960	13.544	11.703	11.703	0.000	0.000	0.000	0.000
92	D	92	LYS	1	0.857	0.933	14.689	13.069	13.069	0.000	0.000	0.000	0.000
93	D	93	TRP	0	-0.068	-0.023	8.590	-0.017	-0.017	0.000	0.000	0.000	0.000
94	D	94	LYS	1	0.909	0.966	12.082	12.432	12.432	0.000	0.000	0.000	0.000
95	D	95	TYR	0	0.009	-0.015	11.975	-1.077	-1.077	0.000	0.000	0.000	0.000
96	D	96	PRO	0	-0.013	0.006	12.708	0.562	0.562	0.000	0.000	0.000	0.000
97	D	97	GLN	0	0.041	0.006	15.405	-0.442	-0.442	0.000	0.000	0.000	0.000
98	D	98	VAL	0	-0.044	-0.028	13.423	0.350	0.350	0.000	0.000	0.000	0.000
99	D	99	ASN	0	-0.002	-0.009	16.573	0.083	0.083	0.000	0.000	0.000	0.000
100	D	100	GLY	0	0.002	-0.002	19.216	-0.104	-0.104	0.000	0.000	0.000	0.000
101	D	101	LEU	0	-0.034	-0.008	16.618	0.077	0.077	0.000	0.000	0.000	0.000
102	D	102	THR	0	0.013	0.018	14.785	0.171	0.171	0.000	0.000	0.000	0.000
103	D	103	SER	0	0.010	0.002	10.725	-1.173	-1.173	0.000	0.000	0.000	0.000
104	D	104	ILE	0	-0.003	-0.013	8.143	0.683	0.683	0.000	0.000	0.000	0.000
105	D	105	LYS	1	0.889	0.965	8.644	12.214	12.214	0.000	0.000	0.000	0.000
106	D	106	TRP	0	0.016	0.019	2.338	0.176	1.164	3.550	-1.285	-3.254	0.012
107	D	107	ALA	0	0.034	0.022	5.424	0.981	0.981	0.000	0.000	0.000	0.000
108	D	108	ASP	-1	-0.720	-0.789	5.584	-17.462	-17.462	0.000	0.000	0.000	0.000
109	D	109	ASN	0	0.012	0.009	2.500	-7.513	-3.221	2.965	-2.939	-4.317	-0.010
110	D	110	ASN	0	0.068	0.026	2.511	-6.697	-4.967	1.503	-0.963	-2.270	-0.025
112	D	112	TYR	0	-0.007	-0.018	2.771	-2.797	-0.811	0.673	-0.033	-2.626	0.010
113	D	113	LEU	0	0.005	0.008	4.879	0.931	1.134	-0.001	-0.016	-0.186	0.000
114	D	114	ALA	0	0.008	0.009	6.494	1.497	1.497	0.000	0.000	0.000	0.000
115	D	115	THR	0	-0.003	-0.003	7.048	1.285	1.285	0.000	0.000	0.000	0.000
116	D	116	ALA	0	0.019	0.010	9.066	1.287	1.287	0.000	0.000	0.000	0.000
117	D	117	LEU	0	0.015	0.000	10.935	1.495	1.495	0.000	0.000	0.000	0.000
118	D	118	LEU	0	-0.009	-0.005	10.883	1.320	1.320	0.000	0.000	0.000	0.000
119	D	119	THR	0	0.002	-0.008	12.246	0.901	0.901	0.000	0.000	0.000	0.000
120	D	120	LEU	0	-0.001	-0.002	14.331	1.025	1.025	0.000	0.000	0.000	0.000
121	D	121	GLN	0	-0.063	-0.020	15.405	1.656	1.656	0.000	0.000	0.000	0.000
122	D	122	GLN	0	-0.028	0.018	16.419	1.267	1.267	0.000	0.000	0.000	0.000
123	D	123	ILE	0	-0.019	0.017	16.092	0.230	0.230	0.000	0.000	0.000	0.000
124	D	124	GLU	-1	-0.907	-0.938	19.903	-11.083	-11.083	0.000	0.000	0.000	0.000
125	D	125	LEU	0	-0.013	-0.014	17.714	-0.285	-0.285	0.000	0.000	0.000	0.000
126	D	126	LYS	1	0.997	1.017	21.882	10.505	10.505	0.000	0.000	0.000	0.000
127	D	127	PHE	0	-0.003	-0.014	17.901	-0.310	-0.310	0.000	0.000	0.000	0.000
128	D	128	ASN	0	0.027	0.001	23.406	0.840	0.840	0.000	0.000	0.000	0.000
129	D	129	PRO	0	-0.012	0.003	22.643	0.362	0.362	0.000	0.000	0.000	0.000
130	D	130	PRO	0	0.056	0.039	24.884	-0.332	-0.332	0.000	0.000	0.000	0.000
131	D	131	ALA	0	0.006	0.025	23.177	-0.104	-0.104	0.000	0.000	0.000	0.000
132	D	132	LEU	0	-0.012	-0.013	18.204	-0.260	-0.260	0.000	0.000	0.000	0.000
133	D	133	GLN	0	-0.044	-0.010	21.807	0.118	0.118	0.000	0.000	0.000	0.000
134	D	134	ASP	-1	-0.736	-0.823	24.211	-10.338	-10.338	0.000	0.000	0.000	0.000
135	D	135	ALA	0	-0.014	0.003	19.787	0.043	0.043	0.000	0.000	0.000	0.000
136	D	136	TYR	0	0.032	0.019	19.065	-0.402	-0.402	0.000	0.000	0.000	0.000
137	D	137	TYR	0	0.000	-0.008	20.613	-0.089	-0.089	0.000	0.000	0.000	0.000
138	D	138	ARG	1	0.964	0.979	21.736	10.533	10.533	0.000	0.000	0.000	0.000
139	D	139	ALA	0	0.009	0.002	16.926	-0.003	-0.003	0.000	0.000	0.000	0.000
140	D	140	ARG	1	0.875	0.956	18.660	12.316	12.316	0.000	0.000	0.000	0.000
141	D	141	ALA	0	-0.001	0.016	20.686	0.184	0.184	0.000	0.000	0.000	0.000
142	D	142	GLY	0	-0.004	-0.002	18.629	0.268	0.268	0.000	0.000	0.000	0.000
143	D	143	GLU	-1	-0.953	-0.959	18.422	-10.713	-10.713	0.000	0.000	0.000	0.000
144	D	144	ALA	0	0.023	0.011	14.799	-0.044	-0.044	0.000	0.000	0.000	0.000
145	D	145	ALA	0	0.012	0.024	15.019	-0.677	-0.677	0.000	0.000	0.000	0.000
146	D	146	ASN	0	0.006	-0.004	15.960	-0.364	-0.364	0.000	0.000	0.000	0.000
147	D	147	PHE	0	0.038	0.022	15.510	-0.551	-0.551	0.000	0.000	0.000	0.000
148	D	148	CYS	0	-0.018	-0.012	11.670	-0.939	-0.939	0.000	0.000	0.000	0.000
149	D	149	ALA	0	-0.018	0.003	12.937	-0.940	-0.940	0.000	0.000	0.000	0.000
150	D	150	LEU	0	0.027	0.011	14.973	-0.413	-0.413	0.000	0.000	0.000	0.000
151	D	151	ILE	0	-0.003	0.007	11.224	-0.559	-0.559	0.000	0.000	0.000	0.000
152	D	152	LEU	0	-0.046	-0.016	8.799	-0.817	-0.817	0.000	0.000	0.000	0.000
153	D	153	ALA	0	0.031	0.029	12.454	-0.598	-0.598	0.000	0.000	0.000	0.000
154	D	154	TYR	0	-0.028	-0.052	15.970	0.028	0.028	0.000	0.000	0.000	0.000
155	D	155	CYS	0	-0.086	-0.027	11.020	-0.453	-0.453	0.000	0.000	0.000	0.000
156	D	156	ASN	0	-0.023	0.008	11.948	-1.123	-1.123	0.000	0.000	0.000	0.000
157	D	157	LYS	1	0.884	0.963	5.481	38.376	38.376	0.000	0.000	0.000	0.000
158	D	158	THR	0	-0.064	-0.030	10.787	2.127	2.127	0.000	0.000	0.000	0.000
159	D	159	VAL	0	0.028	0.007	9.083	-1.790	-1.790	0.000	0.000	0.000	0.000
160	D	160	GLY	0	0.022	0.021	7.100	0.356	0.356	0.000	0.000	0.000	0.000
161	D	161	GLU	-1	-0.915	-0.913	6.501	-31.874	-31.874	0.000	0.000	0.000	0.000
162	D	162	LEU	0	0.004	0.010	2.179	-4.753	0.049	6.501	-3.109	-8.194	0.015
163	D	163	GLY	0	0.029	0.006	1.973	-10.459	-10.611	5.853	-2.397	-3.304	0.022
164	D	164	ASP	-1	-0.767	-0.835	1.780	-106.535	-107.151	22.023	-10.398	-11.009	-0.099
165	D	165	VAL	0	0.028	0.011	3.679	6.880	7.410	0.009	-0.077	-0.462	0.000
166	D	166	ARG	1	0.893	0.943	3.208	43.708	44.200	0.007	-0.051	-0.448	0.000
167	D	167	GLU	-1	-0.813	-0.857	5.177	-35.850	-35.690	-0.001	-0.003	-0.155	0.000
168	D	168	THR	0	0.042	0.013	6.980	4.086	4.086	0.000	0.000	0.000	0.000
169	D	169	MET	0	-0.039	-0.012	9.314	2.677	2.677	0.000	0.000	0.000	0.000
170	D	170	SER	0	-0.042	-0.022	9.735	2.219	2.219	0.000	0.000	0.000	0.000
171	D	171	TYR	0	-0.037	-0.057	7.781	2.439	2.439	0.000	0.000	0.000	0.000
172	D	172	LEU	0	0.005	0.000	13.168	1.625	1.625	0.000	0.000	0.000	0.000
173	D	173	PHE	0	0.033	0.000	13.727	1.128	1.128	0.000	0.000	0.000	0.000
174	D	174	GLN	0	-0.027	-0.009	13.809	1.461	1.461	0.000	0.000	0.000	0.000
175	D	175	HIS	1	0.862	0.951	17.110	16.632	16.632	0.000	0.000	0.000	0.000
176	D	176	ALA	0	0.028	0.021	19.998	0.491	0.491	0.000	0.000	0.000	0.000
177	D	177	ASN	0	0.006	0.022	21.507	-0.080	-0.080	0.000	0.000	0.000	0.000
178	D	178	LEU	0	-0.003	-0.011	18.652	-0.023	-0.023	0.000	0.000	0.000	0.000
179	D	179	ASP	-1	-0.895	-0.939	23.052	-10.836	-10.836	0.000	0.000	0.000	0.000
180	D	180	SER	0	0.000	0.009	25.486	0.263	0.263	0.000	0.000	0.000	0.000
181	D	181	CYS	0	-0.094	-0.026	22.164	-0.003	-0.003	0.000	0.000	0.000	0.000
182	D	182	LYS	1	0.926	0.953	23.962	9.770	9.770	0.000	0.000	0.000	0.000
183	D	183	ARG	1	0.821	0.908	16.224	14.627	14.627	0.000	0.000	0.000	0.000
184	D	184	VAL	0	-0.021	0.002	22.870	0.068	0.068	0.000	0.000	0.000	0.000
185	D	185	LEU	0	-0.013	-0.006	18.673	-0.206	-0.206	0.000	0.000	0.000	0.000
186	D	186	ASN	0	0.037	-0.014	23.304	0.281	0.281	0.000	0.000	0.000	0.000
187	D	187	VAL	0	-0.010	-0.011	21.544	-0.414	-0.414	0.000	0.000	0.000	0.000
188	D	188	VAL	0	0.029	0.015	24.353	0.336	0.336	0.000	0.000	0.000	0.000
189	D	189	CYS	0	-0.110	-0.020	26.199	-0.168	-0.168	0.000	0.000	0.000	0.000
190	D	190	LYS	1	1.031	1.003	27.646	9.497	9.497	0.000	0.000	0.000	0.000
191	D	191	THR	0	-0.036	-0.020	30.035	0.215	0.215	0.000	0.000	0.000	0.000
192	D	192	CYS	0	0.004	-0.038	29.274	0.098	0.098	0.000	0.000	0.000	0.000
193	D	193	GLY	0	0.090	0.063	30.934	0.150	0.150	0.000	0.000	0.000	0.000
194	D	194	GLN	0	0.025	-0.009	29.152	-0.577	-0.577	0.000	0.000	0.000	0.000
195	D	195	GLN	0	-0.006	0.030	26.031	-0.062	-0.062	0.000	0.000	0.000	0.000
196	D	196	GLN	0	0.029	0.021	25.848	-0.298	-0.298	0.000	0.000	0.000	0.000
197	D	197	THR	0	-0.047	-0.023	21.554	-0.019	-0.019	0.000	0.000	0.000	0.000
198	D	198	THR	0	-0.047	-0.031	24.193	0.028	0.028	0.000	0.000	0.000	0.000
199	D	199	LEU	0	-0.018	-0.010	17.881	-0.006	-0.006	0.000	0.000	0.000	0.000
200	D	200	LYS	1	0.989	0.982	21.405	10.603	10.603	0.000	0.000	0.000	0.000
201	D	201	GLY	0	0.086	0.066	20.292	-0.428	-0.428	0.000	0.000	0.000	0.000
202	D	202	VAL	0	0.058	0.020	14.190	-0.169	-0.169	0.000	0.000	0.000	0.000
203	D	203	GLU	-1	-0.872	-0.928	15.337	-15.219	-15.219	0.000	0.000	0.000	0.000
204	D	204	ALA	0	-0.045	-0.009	16.524	0.047	0.047	0.000	0.000	0.000	0.000
205	D	205	VAL	0	0.030	0.021	15.956	0.277	0.277	0.000	0.000	0.000	0.000
206	D	206	MET	0	-0.038	0.007	9.738	-0.387	-0.387	0.000	0.000	0.000	0.000
207	D	207	TYR	0	-0.005	-0.014	12.500	1.127	1.127	0.000	0.000	0.000	0.000
208	D	208	MET	0	-0.010	0.018	4.420	-0.956	-0.827	-0.001	-0.004	-0.124	0.000
209	D	209	GLY	0	-0.014	-0.022	9.646	1.089	1.089	0.000	0.000	0.000	0.000
210	D	210	THR	0	-0.032	-0.019	10.698	0.681	0.681	0.000	0.000	0.000	0.000
211	D	211	LEU	0	0.045	0.033	8.180	-0.435	-0.435	0.000	0.000	0.000	0.000
212	D	212	SER	0	0.000	0.032	12.096	0.584	0.584	0.000	0.000	0.000	0.000
213	D	213	TYR	0	0.029	-0.032	15.893	-0.102	-0.102	0.000	0.000	0.000	0.000
214	D	214	GLU	-1	-0.815	-0.901	18.051	-10.850	-10.850	0.000	0.000	0.000	0.000
215	D	215	GLN	0	-0.066	-0.037	17.644	0.425	0.425	0.000	0.000	0.000	0.000
216	D	216	PHE	0	-0.007	-0.008	17.369	0.225	0.225	0.000	0.000	0.000	0.000
217	D	217	LYS	1	0.869	0.938	19.113	11.826	11.826	0.000	0.000	0.000	0.000
218	D	218	LYS	1	0.962	0.996	22.435	11.310	11.310	0.000	0.000	0.000	0.000
219	D	219	GLY	0	0.023	0.031	21.611	0.497	0.497	0.000	0.000	0.000	0.000
220	D	220	VAL	0	-0.050	-0.015	16.336	-0.160	-0.160	0.000	0.000	0.000	0.000
221	D	221	GLN	0	0.016	0.002	18.149	0.436	0.436	0.000	0.000	0.000	0.000
222	D	222	ILE	0	-0.032	-0.020	16.010	-0.790	-0.790	0.000	0.000	0.000	0.000
223	D	223	PRO	0	0.031	0.016	16.738	0.689	0.689	0.000	0.000	0.000	0.000
224	D	224	CYS	0	0.008	0.026	19.753	-0.051	-0.051	0.000	0.000	0.000	0.000
225	D	225	THR	0	0.052	0.014	21.816	-0.034	-0.034	0.000	0.000	0.000	0.000
226	D	226	CYS	0	-0.064	-0.029	23.275	0.104	0.104	0.000	0.000	0.000	0.000
227	D	227	GLY	0	0.039	0.021	22.920	0.222	0.222	0.000	0.000	0.000	0.000
228	D	228	LYS	1	0.924	0.948	23.336	8.755	8.755	0.000	0.000	0.000	0.000
229	D	229	GLN	0	0.048	0.052	19.569	-0.649	-0.649	0.000	0.000	0.000	0.000
230	D	230	ALA	0	0.003	0.008	21.810	0.514	0.514	0.000	0.000	0.000	0.000
231	D	231	THR	0	-0.015	-0.004	21.671	-0.359	-0.359	0.000	0.000	0.000	0.000
232	D	232	LYS	1	0.948	0.995	16.476	14.721	14.721	0.000	0.000	0.000	0.000
233	D	233	TYR	0	0.007	0.002	20.959	-0.269	-0.269	0.000	0.000	0.000	0.000
234	D	234	LEU	0	-0.010	0.008	21.007	0.091	0.091	0.000	0.000	0.000	0.000
235	D	235	VAL	0	0.009	0.001	23.177	0.335	0.335	0.000	0.000	0.000	0.000
236	D	236	GLN	0	-0.013	-0.017	25.538	0.399	0.399	0.000	0.000	0.000	0.000
237	D	237	GLN	0	-0.036	-0.017	20.614	-0.437	-0.437	0.000	0.000	0.000	0.000
238	D	238	GLU	-1	-0.820	-0.859	24.596	-9.502	-9.502	0.000	0.000	0.000	0.000
239	D	239	SER	0	0.013	-0.006	20.909	-0.146	-0.146	0.000	0.000	0.000	0.000
240	D	240	PRO	0	0.090	0.061	22.409	0.094	0.094	0.000	0.000	0.000	0.000
241	D	241	PHE	0	-0.039	-0.018	16.216	-0.160	-0.160	0.000	0.000	0.000	0.000
242	D	242	VAL	0	-0.009	0.017	16.806	0.088	0.088	0.000	0.000	0.000	0.000
243	D	243	MET	0	-0.027	0.013	8.470	0.019	0.019	0.000	0.000	0.000	0.000
244	D	244	MET	0	-0.065	0.005	12.082	0.309	0.309	0.000	0.000	0.000	0.000
245	D	245	SER	0	0.018	-0.002	6.510	0.008	0.008	0.000	0.000	0.000	0.000
246	D	246	ALA	0	0.016	-0.003	6.775	1.630	1.630	0.000	0.000	0.000	0.000
247	D	247	PRO	0	0.038	0.042	2.856	-4.072	-2.074	0.490	-0.791	-1.697	0.008
248	D	248	PRO	0	0.017	0.041	2.655	-1.452	-0.211	6.382	-1.587	-6.035	0.017
249	D	249	ALA	0	-0.014	0.014	5.524	1.358	1.434	-0.001	-0.008	-0.066	0.000
250	D	250	GLN	0	-0.011	-0.016	8.505	0.145	0.145	0.000	0.000	0.000	0.000
251	D	251	TYR	0	-0.057	-0.023	11.526	0.839	0.839	0.000	0.000	0.000	0.000
252	D	252	GLU	-1	-0.946	-0.965	13.824	-12.838	-12.838	0.000	0.000	0.000	0.000
253	D	253	LEU	0	-0.020	0.005	13.031	-0.124	-0.124	0.000	0.000	0.000	0.000
254	D	254	LYS	1	0.977	0.988	17.127	11.549	11.549	0.000	0.000	0.000	0.000
255	D	255	HIS	0	0.016	-0.010	20.789	-0.153	-0.153	0.000	0.000	0.000	0.000
256	D	256	GLY	0	0.004	0.013	22.260	0.397	0.397	0.000	0.000	0.000	0.000
257	D	257	THR	0	-0.085	-0.049	20.331	0.012	0.012	0.000	0.000	0.000	0.000
258	D	258	PHE	0	-0.044	-0.025	15.657	-0.344	-0.344	0.000	0.000	0.000	0.000
259	D	259	THR	0	-0.010	0.007	17.534	0.648	0.648	0.000	0.000	0.000	0.000
260	D	260	CYS	0	0.005	0.012	13.841	0.366	0.366	0.000	0.000	0.000	0.000
261	D	261	ALA	0	0.003	0.005	11.224	-0.090	-0.090	0.000	0.000	0.000	0.000
262	D	262	SER	0	-0.001	0.011	6.958	0.811	0.811	0.000	0.000	0.000	0.000
263	D	263	GLU	-1	-0.683	-0.755	7.726	-22.812	-22.812	0.000	0.000	0.000	0.000
264	D	264	TYR	0	-0.045	-0.036	2.238	-22.397	-15.976	8.762	-3.759	-11.425	-0.036
265	D	265	THR	0	-0.017	-0.019	5.687	2.868	2.868	0.000	0.000	0.000	0.000
266	D	266	GLY	0	0.056	0.036	5.512	-4.930	-4.930	0.000	0.000	0.000	0.000
267	D	267	ASN	0	0.055	0.009	4.132	-2.084	-1.764	-0.001	-0.024	-0.295	0.000
268	D	268	TYR	0	0.042	0.020	2.535	-13.096	-9.035	3.551	-2.528	-5.084	0.019
269	D	269	GLN	0	-0.028	-0.002	2.463	-20.950	-18.511	2.515	-1.007	-3.947	-0.021
270	D	270	CYS	0	0.033	0.020	2.889	-5.739	-3.521	0.744	-0.625	-2.337	-0.003
271	D	271	GLY	0	0.030	0.028	1.925	-0.909	-2.523	7.510	-2.442	-3.453	0.024
272	D	272	HIS	0	-0.067	-0.046	1.878	-23.051	-22.261	12.691	-5.748	-7.733	-0.063
273	D	273	TYR	0	-0.010	-0.042	2.340	-4.505	-0.255	2.022	-1.268	-5.003	-0.012
274	D	274	LYS	1	0.819	0.924	4.895	24.527	24.629	-0.001	-0.013	-0.087	0.000
275	D	275	HIS	0	0.043	0.030	7.860	0.399	0.399	0.000	0.000	0.000	0.000
276	D	276	ILE	0	0.011	0.010	11.193	1.339	1.339	0.000	0.000	0.000	0.000
277	D	277	THR	0	-0.025	-0.046	14.496	0.116	0.116	0.000	0.000	0.000	0.000
278	D	278	SER	0	0.010	0.008	17.628	0.452	0.452	0.000	0.000	0.000	0.000
279	D	279	LYS	1	0.952	0.991	19.657	12.938	12.938	0.000	0.000	0.000	0.000
280	D	280	GLU	-1	-0.708	-0.785	23.393	-10.849	-10.849	0.000	0.000	0.000	0.000
281	D	281	THR	0	-0.033	-0.017	22.116	0.189	0.189	0.000	0.000	0.000	0.000
282	D	282	LEU	0	-0.006	0.021	18.970	-0.341	-0.341	0.000	0.000	0.000	0.000
283	D	283	TYR	0	-0.080	-0.099	16.852	0.275	0.275	0.000	0.000	0.000	0.000
284	D	284	CYS	0	-0.012	-0.004	11.666	-1.077	-1.077	0.000	0.000	0.000	0.000
285	D	285	ILE	0	0.008	0.014	10.824	0.836	0.836	0.000	0.000	0.000	0.000
286	D	286	ASP	-1	-0.736	-0.834	5.918	-24.765	-24.765	0.000	0.000	0.000	0.000
287	D	287	GLY	0	0.037	0.032	7.724	0.875	0.875	0.000	0.000	0.000	0.000
288	D	288	ALA	0	-0.013	-0.013	8.279	0.745	0.745	0.000	0.000	0.000	0.000
289	D	289	LEU	0	-0.027	0.010	9.856	1.092	1.092	0.000	0.000	0.000	0.000
290	D	290	LEU	0	-0.016	0.001	11.841	-0.799	-0.799	0.000	0.000	0.000	0.000
291	D	291	THR	0	0.011	0.013	13.735	0.556	0.556	0.000	0.000	0.000	0.000
292	D	292	LYS	1	0.958	0.978	16.083	10.636	10.636	0.000	0.000	0.000	0.000
293	D	293	SER	0	-0.049	-0.049	18.997	0.109	0.109	0.000	0.000	0.000	0.000
294	D	294	SER	0	0.052	0.030	21.195	-0.105	-0.105	0.000	0.000	0.000	0.000
295	D	295	GLU	-1	-0.943	-0.961	21.932	-11.135	-11.135	0.000	0.000	0.000	0.000
296	D	296	TYR	0	-0.034	-0.029	12.234	-0.405	-0.405	0.000	0.000	0.000	0.000
297	D	297	LYS	1	0.968	0.983	15.284	14.897	14.897	0.000	0.000	0.000	0.000
298	D	298	GLY	0	0.024	0.022	12.757	0.215	0.215	0.000	0.000	0.000	0.000
299	D	299	PRO	0	-0.034	0.005	7.098	0.434	0.434	0.000	0.000	0.000	0.000
300	D	300	ILE	0	0.047	0.028	8.109	-2.262	-2.262	0.000	0.000	0.000	0.000
301	D	301	THR	0	-0.023	-0.029	3.270	-2.883	-2.018	0.037	-0.220	-0.681	-0.001
302	D	302	ASP	-1	-0.685	-0.823	5.674	-34.696	-34.696	0.000	0.000	0.000	0.000
303	D	303	VAL	0	-0.003	0.004	8.103	0.510	0.510	0.000	0.000	0.000	0.000
304	D	304	PHE	0	0.018	0.005	10.538	0.026	0.026	0.000	0.000	0.000	0.000
305	D	305	TYR	0	0.027	-0.014	14.612	0.845	0.845	0.000	0.000	0.000	0.000
306	D	306	LYS	1	0.975	0.980	18.113	11.659	11.659	0.000	0.000	0.000	0.000
307	D	307	GLU	-1	-0.767	-0.794	21.521	-11.301	-11.301	0.000	0.000	0.000	0.000
308	D	308	ASN	0	0.002	0.008	23.606	0.055	0.055	0.000	0.000	0.000	0.000
309	D	309	SER	0	0.020	-0.035	26.888	0.057	0.057	0.000	0.000	0.000	0.000
310	D	310	TYR	0	-0.035	-0.011	25.193	0.198	0.198	0.000	0.000	0.000	0.000
311	D	311	THR	0	0.031	-0.006	27.535	-0.081	-0.081	0.000	0.000	0.000	0.000
312	D	312	THR	0	-0.056	-0.008	27.561	0.238	0.238	0.000	0.000	0.000	0.000
313	D	313	THR	0	-0.002	-0.004	29.226	0.320	0.320	0.000	0.000	0.000	0.000
314	D	314	ILE	0	0.017	0.021	26.846	0.278	0.278	0.000	0.000	0.000	0.000
315	D	315	LYS	1	0.981	1.000	30.956	7.533	7.533	0.000	0.000	0.000	0.000
316	D	316	PRO	0	-0.062	-0.017	30.304	0.181	0.181	0.000	0.000	0.000	0.000
317	D	317	LEU	0	0.047	0.023	32.998	0.161	0.161	0.000	0.000	0.000	0.000
318	D	318	GLU	-1	-0.962	-0.964	31.429	-8.182	-8.182	0.000	0.000	0.000	0.000
319	D	319	HIS	0	0.055	0.039	34.565	0.113	0.113	0.000	0.000	0.000	0.000
320	D	320	HIS	0	-0.073	-0.038	30.584	-0.271	-0.271	0.000	0.000	0.000	0.000
322	D	601	HOH	0	-0.022	-0.019	18.288	-0.208	-0.208	0.000	0.000	0.000	0.000
323	D	602	HOH	0	-0.022	-0.017	37.836	0.002	0.002	0.000	0.000	0.000	0.000
324	D	603	HOH	0	-0.045	-0.043	20.197	-0.115	-0.115	0.000	0.000	0.000	0.000
325	D	604	HOH	0	-0.015	-0.019	21.407	0.294	0.294	0.000	0.000	0.000	0.000
326	D	605	HOH	0	-0.008	-0.014	25.279	-0.163	-0.163	0.000	0.000	0.000	0.000
327	D	606	HOH	0	-0.019	-0.021	16.304	0.202	0.202	0.000	0.000	0.000	0.000
328	D	607	HOH	0	0.026	0.009	19.743	-0.135	-0.135	0.000	0.000	0.000	0.000
329	D	608	HOH	0	-0.051	-0.048	26.419	-0.002	-0.002	0.000	0.000	0.000	0.000
330	D	609	HOH	0	-0.001	-0.011	24.907	0.031	0.031	0.000	0.000	0.000	0.000
331	D	610	HOH	0	-0.036	-0.031	19.884	0.112	0.112	0.000	0.000	0.000	0.000
332	D	611	HOH	0	-0.052	-0.052	24.283	-0.059	-0.059	0.000	0.000	0.000	0.000
333	D	612	HOH	0	-0.015	-0.007	23.386	-0.199	-0.199	0.000	0.000	0.000	0.000
334	D	613	HOH	0	-0.021	-0.009	25.366	0.118	0.118	0.000	0.000	0.000	0.000
335	D	614	HOH	0	-0.024	-0.026	21.724	-0.261	-0.261	0.000	0.000	0.000	0.000
336	D	615	HOH	0	-0.055	-0.041	34.918	0.104	0.104	0.000	0.000	0.000	0.000
337	D	616	HOH	0	-0.031	-0.032	34.515	0.050	0.050	0.000	0.000	0.000	0.000
338	D	617	HOH	0	0.021	0.011	25.956	-0.102	-0.102	0.000	0.000	0.000	0.000
339	D	618	HOH	0	-0.037	-0.030	26.085	0.055	0.055	0.000	0.000	0.000	0.000
340	D	619	HOH	0	0.033	0.012	20.281	0.132	0.132	0.000	0.000	0.000	0.000
341	D	620	HOH	0	-0.014	-0.025	30.726	-0.076	-0.076	0.000	0.000	0.000	0.000
342	D	621	HOH	0	-0.043	-0.047	29.389	0.108	0.108	0.000	0.000	0.000	0.000
343	D	622	HOH	0	0.015	0.010	14.602	0.140	0.140	0.000	0.000	0.000	0.000
344	D	623	HOH	0	-0.027	-0.035	10.376	0.255	0.255	0.000	0.000	0.000	0.000
345	D	624	HOH	0	-0.009	-0.010	6.007	0.536	0.536	0.000	0.000	0.000	0.000
346	D	625	HOH	0	-0.004	-0.005	34.152	-0.104	-0.104	0.000	0.000	0.000	0.000
347	D	626	HOH	0	0.034	0.019	29.742	0.099	0.099	0.000	0.000	0.000	0.000
348	D	627	HOH	0	0.009	0.003	30.395	-0.102	-0.102	0.000	0.000	0.000	0.000
349	D	628	HOH	0	-0.031	-0.029	8.589	0.012	0.012	0.000	0.000	0.000	0.000
350	D	629	HOH	0	0.012	0.011	23.907	-0.218	-0.218	0.000	0.000	0.000	0.000
351	D	630	HOH	0	-0.030	-0.026	21.440	0.194	0.194	0.000	0.000	0.000	0.000
352	D	631	HOH	0	0.011	0.001	7.742	-1.410	-1.410	0.000	0.000	0.000	0.000
353	D	632	HOH	0	0.026	0.002	45.522	0.031	0.031	0.000	0.000	0.000	0.000
354	D	633	HOH	0	-0.017	-0.019	27.322	0.074	0.074	0.000	0.000	0.000	0.000
355	D	634	HOH	0	-0.003	-0.005	25.023	-0.083	-0.083	0.000	0.000	0.000	0.000
356	D	635	HOH	0	-0.036	-0.043	5.211	0.873	0.873	0.000	0.000	0.000	0.000
357	D	636	HOH	0	0.001	-0.001	8.319	-0.691	-0.691	0.000	0.000	0.000	0.000
358	D	637	HOH	0	-0.043	-0.046	8.899	-0.557	-0.557	0.000	0.000	0.000	0.000
359	D	638	HOH	0	0.009	0.020	25.424	-0.074	-0.074	0.000	0.000	0.000	0.000
360	D	639	HOH	0	0.012	-0.003	24.863	-0.219	-0.219	0.000	0.000	0.000	0.000
361	D	640	HOH	0	-0.016	-0.008	5.069	1.534	1.534	0.000	0.000	0.000	0.000
362	D	641	HOH	0	-0.002	-0.012	8.011	0.756	0.756	0.000	0.000	0.000	0.000
363	D	642	HOH	0	-0.005	0.002	30.681	0.010	0.010	0.000	0.000	0.000	0.000
364	D	643	HOH	0	-0.046	-0.032	14.858	0.167	0.167	0.000	0.000	0.000	0.000
365	D	644	HOH	0	0.002	-0.013	9.324	0.125	0.125	0.000	0.000	0.000	0.000
366	D	645	HOH	0	-0.001	-0.014	26.710	-0.074	-0.074	0.000	0.000	0.000	0.000
367	D	646	HOH	0	-0.051	-0.043	29.839	0.135	0.135	0.000	0.000	0.000	0.000
368	D	647	HOH	0	-0.024	-0.016	1.750	-33.205	-41.856	23.216	-8.163	-6.401	-0.016
369	D	648	HOH	0	-0.005	-0.016	6.175	0.602	0.602	0.000	0.000	0.000	0.000
370	D	649	HOH	0	-0.036	-0.035	3.964	-2.838	-2.695	0.001	-0.035	-0.108	0.000
371	D	650	HOH	0	0.026	0.024	13.343	-0.010	-0.010	0.000	0.000	0.000	0.000
372	D	651	HOH	0	-0.022	-0.023	30.462	-0.081	-0.081	0.000	0.000	0.000	0.000
373	D	652	HOH	0	-0.014	-0.018	16.944	-0.199	-0.199	0.000	0.000	0.000	0.000
374	D	653	HOH	0	-0.015	-0.017	7.330	-0.339	-0.339	0.000	0.000	0.000	0.000
375	D	654	HOH	0	-0.033	-0.032	22.534	-0.034	-0.034	0.000	0.000	0.000	0.000
376	D	655	HOH	0	-0.005	-0.023	26.267	0.140	0.140	0.000	0.000	0.000	0.000
377	D	656	HOH	0	-0.017	-0.013	17.741	0.125	0.125	0.000	0.000	0.000	0.000
378	D	657	HOH	0	0.009	-0.001	22.059	0.073	0.073	0.000	0.000	0.000	0.000
379	D	658	HOH	0	-0.030	-0.028	2.588	1.025	3.365	0.446	-1.403	-1.384	-0.010
380	D	659	HOH	0	-0.002	-0.006	16.755	0.168	0.168	0.000	0.000	0.000	0.000
381	D	660	HOH	0	-0.003	-0.012	10.098	0.468	0.468	0.000	0.000	0.000	0.000
382	D	661	HOH	0	-0.038	-0.029	36.794	0.007	0.007	0.000	0.000	0.000	0.000
383	D	662	HOH	0	0.000	0.004	7.139	0.252	0.252	0.000	0.000	0.000	0.000
384	D	663	HOH	0	-0.021	-0.028	27.642	0.088	0.088	0.000	0.000	0.000	0.000
385	D	664	HOH	0	-0.040	-0.036	31.618	0.035	0.035	0.000	0.000	0.000	0.000
386	D	665	HOH	0	-0.025	-0.033	20.402	0.181	0.181	0.000	0.000	0.000	0.000
387	D	666	HOH	0	0.000	-0.010	23.525	-0.114	-0.114	0.000	0.000	0.000	0.000
388	D	667	HOH	0	-0.027	-0.025	40.115	0.083	0.083	0.000	0.000	0.000	0.000
389	D	668	HOH	0	-0.011	-0.017	3.830	-2.614	-2.459	0.002	-0.035	-0.123	0.000
390	D	669	HOH	0	-0.015	-0.004	11.892	0.580	0.580	0.000	0.000	0.000	0.000
391	D	670	HOH	0	-0.019	-0.015	5.520	0.438	0.438	0.000	0.000	0.000	0.000
392	D	671	HOH	0	0.010	0.005	15.757	-0.122	-0.122	0.000	0.000	0.000	0.000
393	D	672	HOH	0	-0.054	-0.045	29.534	0.009	0.009	0.000	0.000	0.000	0.000
394	D	673	HOH	0	-0.060	-0.042	31.530	0.065	0.065	0.000	0.000	0.000	0.000
395	D	674	HOH	0	-0.026	-0.021	17.493	-0.012	-0.012	0.000	0.000	0.000	0.000
396	D	675	HOH	0	-0.040	-0.042	19.099	-0.123	-0.123	0.000	0.000	0.000	0.000
397	D	676	HOH	0	0.000	0.001	19.024	0.046	0.046	0.000	0.000	0.000	0.000
398	D	677	HOH	0	-0.011	-0.018	22.231	0.021	0.021	0.000	0.000	0.000	0.000
399	D	678	HOH	0	-0.028	-0.029	23.548	0.133	0.133	0.000	0.000	0.000	0.000
400	D	679	HOH	0	-0.031	-0.019	15.296	0.235	0.235	0.000	0.000	0.000	0.000
401	D	680	HOH	0	-0.031	-0.040	22.896	-0.166	-0.166	0.000	0.000	0.000	0.000
402	D	681	HOH	0	-0.008	-0.003	14.589	0.078	0.078	0.000	0.000	0.000	0.000
403	D	682	HOH	0	-0.025	-0.027	33.105	0.120	0.120	0.000	0.000	0.000	0.000
404	D	683	HOH	0	-0.020	-0.029	33.042	-0.108	-0.108	0.000	0.000	0.000	0.000
405	D	684	HOH	0	0.033	0.019	18.629	-0.130	-0.130	0.000	0.000	0.000	0.000
406	D	685	HOH	0	-0.031	-0.036	19.501	0.282	0.282	0.000	0.000	0.000	0.000
407	D	686	HOH	0	0.028	0.019	19.125	-0.202	-0.202	0.000	0.000	0.000	0.000
408	D	687	HOH	0	-0.002	-0.013	27.286	0.197	0.197	0.000	0.000	0.000	0.000
409	D	688	HOH	0	0.009	-0.017	14.622	0.379	0.379	0.000	0.000	0.000	0.000
410	D	689	HOH	0	0.006	0.000	17.107	0.506	0.506	0.000	0.000	0.000	0.000
411	D	690	HOH	0	-0.030	-0.024	28.812	0.099	0.099	0.000	0.000	0.000	0.000
412	D	691	HOH	0	0.000	0.000	12.449	0.461	0.461	0.000	0.000	0.000	0.000
413	D	692	HOH	0	-0.003	0.001	23.438	-0.022	-0.022	0.000	0.000	0.000	0.000
414	D	693	HOH	0	-0.040	-0.034	19.716	0.140	0.140	0.000	0.000	0.000	0.000
415	D	694	HOH	0	0.002	-0.008	9.572	0.236	0.236	0.000	0.000	0.000	0.000
416	D	695	HOH	0	0.014	0.004	20.351	0.156	0.156	0.000	0.000	0.000	0.000
417	D	696	HOH	0	0.035	0.020	16.526	0.022	0.022	0.000	0.000	0.000	0.000
418	D	697	HOH	0	0.024	0.009	28.556	0.156	0.156	0.000	0.000	0.000	0.000
419	D	698	HOH	0	-0.009	-0.008	14.656	-0.216	-0.216	0.000	0.000	0.000	0.000
420	D	699	HOH	0	-0.003	-0.014	36.359	0.040	0.040	0.000	0.000	0.000	0.000
421	D	700	HOH	0	0.017	-0.017	27.213	-0.128	-0.128	0.000	0.000	0.000	0.000
422	D	701	HOH	0	-0.039	-0.032	8.203	0.143	0.143	0.000	0.000	0.000	0.000
423	D	702	HOH	0	0.031	0.017	1.785	-7.023	-11.503	8.889	-2.702	-1.707	0.027
424	D	703	HOH	0	-0.005	-0.008	5.205	-0.692	-0.692	0.000	0.000	0.000	0.000
425	D	704	HOH	0	-0.011	-0.022	29.861	-0.103	-0.103	0.000	0.000	0.000	0.000
426	D	705	HOH	0	-0.035	-0.036	28.997	0.017	0.017	0.000	0.000	0.000	0.000
427	D	706	HOH	0	0.003	-0.018	14.039	0.153	0.153	0.000	0.000	0.000	0.000
428	D	707	HOH	0	-0.014	-0.013	20.411	-0.126	-0.126	0.000	0.000	0.000	0.000
429	D	708	HOH	0	-0.025	-0.021	30.724	0.048	0.048	0.000	0.000	0.000	0.000
430	D	709	HOH	0	-0.052	-0.037	21.390	0.171	0.171	0.000	0.000	0.000	0.000
431	D	710	HOH	0	-0.035	-0.027	11.390	0.267	0.267	0.000	0.000	0.000	0.000
432	D	711	HOH	0	-0.006	-0.033	5.163	-1.470	-1.433	-0.001	0.000	-0.038	0.000
433	D	712	HOH	0	0.000	-0.002	18.297	-0.177	-0.177	0.000	0.000	0.000	0.000
434	D	713	HOH	0	-0.005	-0.007	23.908	-0.155	-0.155	0.000	0.000	0.000	0.000
435	D	714	HOH	0	-0.030	-0.023	10.665	0.288	0.288	0.000	0.000	0.000	0.000
436	D	715	HOH	0	-0.003	-0.001	19.512	-0.064	-0.064	0.000	0.000	0.000	0.000
437	D	716	HOH	0	0.049	0.026	20.761	-0.179	-0.179	0.000	0.000	0.000	0.000
438	D	717	HOH	0	0.021	0.013	21.791	0.107	0.107	0.000	0.000	0.000	0.000
439	D	718	HOH	0	-0.005	-0.006	12.217	0.377	0.377	0.000	0.000	0.000	0.000
440	D	719	HOH	0	0.016	0.005	41.489	0.056	0.056	0.000	0.000	0.000	0.000
441	D	720	HOH	0	-0.004	-0.013	27.526	0.027	0.027	0.000	0.000	0.000	0.000
442	D	721	HOH	0	-0.029	-0.030	23.932	-0.198	-0.198	0.000	0.000	0.000	0.000
443	D	722	HOH	0	-0.037	-0.029	12.310	-0.164	-0.164	0.000	0.000	0.000	0.000
444	D	723	HOH	0	-0.012	-0.010	25.620	-0.050	-0.050	0.000	0.000	0.000	0.000
445	D	724	HOH	0	-0.026	-0.030	17.086	-0.115	-0.115	0.000	0.000	0.000	0.000
446	D	725	HOH	0	-0.035	-0.025	2.623	-0.475	1.013	0.618	-0.997	-1.109	-0.009
447	D	726	HOH	0	0.019	-0.008	13.705	-0.379	-0.379	0.000	0.000	0.000	0.000
448	D	727	HOH	0	0.041	0.031	11.762	-0.305	-0.305	0.000	0.000	0.000	0.000
449	D	728	HOH	0	-0.017	-0.026	7.823	0.168	0.168	0.000	0.000	0.000	0.000
450	D	729	HOH	0	-0.007	-0.008	7.300	-0.476	-0.476	0.000	0.000	0.000	0.000
451	D	730	HOH	0	-0.030	-0.030	17.707	-0.182	-0.182	0.000	0.000	0.000	0.000
452	D	731	HOH	0	-0.022	-0.021	21.666	-0.155	-0.155	0.000	0.000	0.000	0.000
453	D	732	HOH	0	-0.031	-0.029	16.455	-0.059	-0.059	0.000	0.000	0.000	0.000
454	D	733	HOH	0	-0.006	-0.015	7.174	0.503	0.503	0.000	0.000	0.000	0.000
455	D	734	HOH	0	-0.001	-0.012	24.680	-0.064	-0.064	0.000	0.000	0.000	0.000
456	D	735	HOH	0	-0.056	-0.035	22.453	0.221	0.221	0.000	0.000	0.000	0.000
457	D	736	HOH	0	-0.011	-0.024	2.560	-5.249	-3.111	1.476	-1.929	-1.686	-0.014
458	D	737	HOH	0	-0.002	-0.007	9.567	-0.121	-0.121	0.000	0.000	0.000	0.000
459	D	738	HOH	0	-0.079	-0.062	26.077	0.033	0.033	0.000	0.000	0.000	0.000
460	D	739	HOH	0	-0.007	-0.013	22.975	0.137	0.137	0.000	0.000	0.000	0.000
461	D	740	HOH	0	0.000	0.000	24.064	0.079	0.079	0.000	0.000	0.000	0.000
462	D	741	HOH	0	0.036	0.020	5.591	-1.926	-1.926	0.000	0.000	0.000	0.000
463	D	742	HOH	0	0.036	0.023	25.002	0.020	0.020	0.000	0.000	0.000	0.000
464	D	743	HOH	0	-0.010	-0.014	1.990	-20.091	-21.590	5.824	-1.884	-2.440	-0.031
465	D	744	HOH	0	-0.025	-0.030	12.713	-0.077	-0.077	0.000	0.000	0.000	0.000
466	D	745	HOH	0	0.014	0.000	24.534	-0.055	-0.055	0.000	0.000	0.000	0.000
467	D	746	HOH	0	-0.025	-0.033	19.557	0.147	0.147	0.000	0.000	0.000	0.000
468	D	747	HOH	0	0.013	0.007	17.825	0.005	0.005	0.000	0.000	0.000	0.000
469	D	748	HOH	0	0.052	0.028	7.768	0.211	0.211	0.000	0.000	0.000	0.000
470	D	749	HOH	0	-0.050	-0.037	22.079	-0.126	-0.126	0.000	0.000	0.000	0.000
471	D	750	HOH	0	0.039	0.020	12.809	-0.370	-0.370	0.000	0.000	0.000	0.000
472	D	751	HOH	0	-0.043	-0.042	11.452	-0.031	-0.031	0.000	0.000	0.000	0.000
473	D	752	HOH	0	0.027	0.015	32.121	0.025	0.025	0.000	0.000	0.000	0.000
474	D	753	HOH	0	-0.024	-0.029	2.364	-0.467	0.393	1.248	-1.005	-1.104	-0.009
475	D	754	HOH	0	-0.018	-0.010	32.309	0.039	0.039	0.000	0.000	0.000	0.000
476	D	755	HOH	0	-0.036	-0.037	45.468	0.051	0.051	0.000	0.000	0.000	0.000
477	D	756	HOH	0	-0.042	-0.039	37.367	0.027	0.027	0.000	0.000	0.000	0.000
478	D	757	HOH	0	-0.009	-0.004	19.044	-0.126	-0.126	0.000	0.000	0.000	0.000
479	D	758	HOH	0	-0.002	-0.006	16.657	0.307	0.307	0.000	0.000	0.000	0.000
480	D	759	HOH	0	-0.021	-0.024	26.414	-0.029	-0.029	0.000	0.000	0.000	0.000
481	D	760	HOH	0	-0.022	-0.025	8.834	-0.074	-0.074	0.000	0.000	0.000	0.000
482	D	761	HOH	0	-0.029	-0.023	21.174	0.183	0.183	0.000	0.000	0.000	0.000
483	D	762	HOH	0	-0.011	-0.019	15.419	-0.049	-0.049	0.000	0.000	0.000	0.000
484	D	763	HOH	0	-0.025	-0.029	31.806	-0.091	-0.091	0.000	0.000	0.000	0.000
485	D	764	HOH	0	0.018	0.020	26.723	0.089	0.089	0.000	0.000	0.000	0.000
486	D	765	HOH	0	-0.028	-0.024	23.467	-0.093	-0.093	0.000	0.000	0.000	0.000
487	D	766	HOH	0	-0.025	-0.018	13.745	0.446	0.446	0.000	0.000	0.000	0.000
488	D	767	HOH	0	0.023	0.014	32.902	0.082	0.082	0.000	0.000	0.000	0.000
489	D	768	HOH	0	-0.010	-0.015	4.794	0.433	0.471	-0.001	-0.002	-0.034	0.000
490	D	769	HOH	0	-0.020	-0.014	24.956	0.136	0.136	0.000	0.000	0.000	0.000
491	D	770	HOH	0	0.004	-0.005	37.845	0.036	0.036	0.000	0.000	0.000	0.000
492	D	771	HOH	0	0.008	0.005	11.026	-0.645	-0.645	0.000	0.000	0.000	0.000
493	D	772	HOH	0	-0.012	-0.032	9.011	-0.893	-0.893	0.000	0.000	0.000	0.000
494	D	773	HOH	0	-0.044	-0.038	16.406	0.325	0.325	0.000	0.000	0.000	0.000
495	D	774	HOH	0	-0.018	-0.021	46.296	-0.022	-0.022	0.000	0.000	0.000	0.000
496	D	775	HOH	0	-0.025	-0.022	37.369	0.063	0.063	0.000	0.000	0.000	0.000
497	D	776	HOH	0	-0.001	0.005	11.798	0.243	0.243	0.000	0.000	0.000	0.000
498	D	777	HOH	0	0.003	0.003	19.804	-0.096	-0.096	0.000	0.000	0.000	0.000
499	D	778	HOH	0	-0.041	-0.046	36.587	-0.118	-0.118	0.000	0.000	0.000	0.000
500	D	779	HOH	0	-0.017	-0.006	23.411	0.150	0.150	0.000	0.000	0.000	0.000
501	D	780	HOH	0	0.001	-0.005	13.990	0.142	0.142	0.000	0.000	0.000	0.000
502	D	781	HOH	0	-0.020	-0.018	16.382	0.167	0.167	0.000	0.000	0.000	0.000
503	D	782	HOH	0	0.014	0.002	14.877	0.132	0.132	0.000	0.000	0.000	0.000
504	D	783	HOH	0	0.045	0.033	15.005	0.438	0.438	0.000	0.000	0.000	0.000
505	D	784	HOH	0	0.035	0.021	16.162	-0.036	-0.036	0.000	0.000	0.000	0.000
506	D	785	HOH	0	0.020	0.008	17.826	-0.146	-0.146	0.000	0.000	0.000	0.000
507	D	786	HOH	0	0.027	0.017	7.439	0.243	0.243	0.000	0.000	0.000	0.000
508	D	787	HOH	0	0.001	-0.007	7.991	-0.357	-0.357	0.000	0.000	0.000	0.000
509	D	788	HOH	0	-0.015	-0.010	9.263	0.212	0.212	0.000	0.000	0.000	0.000
510	D	789	HOH	0	0.026	0.011	10.494	0.536	0.536	0.000	0.000	0.000	0.000
511	D	790	HOH	0	-0.011	-0.012	13.954	-0.078	-0.078	0.000	0.000	0.000	0.000
512	D	791	HOH	0	0.002	0.001	23.639	0.211	0.211	0.000	0.000	0.000	0.000
513	I	101	HOH	0	0.015	-0.001	1.679	-24.923	-36.862	24.450	-7.596	-4.915	-0.016
514	I	102	HOH	0	-0.023	-0.022	1.774	-12.184	-16.409	12.017	-4.073	-3.719	0.030
515	I	103	HOH	0	-0.002	-0.003	2.488	-2.537	-1.224	1.118	-0.966	-1.466	0.001

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Interactive mode: IFIE and PIEDA for fragment #321(I:1:LIG )