FMO DATABASE

FMODB ID: XQNNY

Calculation Name: 2BLO-A-Xray29

Preferred Name: Elastase 1

Target Type: SINGLE PROTEIN

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 2BLO

Chain ID: A

ChEMBL ID: CHEMBL3517

UniProt ID: P00772

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	445
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CA+=2,SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3908108.197184
FMO2-HF: Nuclear repulsion	3798423.652296
FMO2-HF: Total energy	-109684.544888
FMO2-MP2: Total energy	-109990.810838

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:16:VAL)

Summations of interaction energy for fragment #1(A:16:VAL)

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.
-122.201	-110.659	43.747	-24.933	-30.357	-0.26

Interaction energy analysis for fragmet #1(A:16:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.698 / q_NPA : 0.840

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	18	GLY	0	0.046	0.018	2.998	2.433	4.366	0.283	-0.824	-1.392	-0.002
4	A	19	GLY	0	0.019	0.009	2.629	2.731	3.746	0.761	-0.668	-1.108	-0.003
5	A	20	THR	0	-0.072	0.004	3.138	5.806	5.231	0.097	0.684	-0.206	0.000
6	A	21	GLU	-1	-0.730	-0.831	5.656	-27.264	-27.264	0.000	0.000	0.000	0.000
7	A	22	ALA	0	-0.014	0.017	6.991	2.465	2.465	0.000	0.000	0.000	0.000
8	A	23	GLN	0	-0.037	-0.045	8.675	0.960	0.960	0.000	0.000	0.000	0.000
9	A	24	ARG	1	0.842	0.876	11.582	17.718	17.718	0.000	0.000	0.000	0.000
10	A	25	ASN	0	-0.003	0.012	13.399	-0.677	-0.677	0.000	0.000	0.000	0.000
11	A	26	SER	0	-0.009	0.005	10.875	0.451	0.451	0.000	0.000	0.000	0.000
12	A	27	TRP	0	-0.017	-0.018	8.033	0.819	0.819	0.000	0.000	0.000	0.000
13	A	28	PRO	0	0.026	0.024	11.236	-1.057	-1.057	0.000	0.000	0.000	0.000
14	A	29	SER	0	0.032	0.043	13.288	0.023	0.023	0.000	0.000	0.000	0.000
15	A	30	GLN	0	-0.023	0.015	6.950	-1.534	-1.534	0.000	0.000	0.000	0.000
16	A	31	ILE	0	-0.013	0.006	10.835	1.145	1.145	0.000	0.000	0.000	0.000
17	A	32	SER	0	0.002	-0.005	10.204	-1.803	-1.803	0.000	0.000	0.000	0.000
18	A	33	LEU	0	0.026	0.010	11.402	2.298	2.298	0.000	0.000	0.000	0.000
19	A	34	GLN	0	0.038	0.004	12.794	0.220	0.220	0.000	0.000	0.000	0.000
20	A	35	TYR	0	0.038	0.041	14.493	0.711	0.711	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.934	0.982	17.955	12.979	12.979	0.000	0.000	0.000	0.000
22	A	36	SER	0	0.025	0.004	19.355	-0.164	-0.164	0.000	0.000	0.000	0.000
23	A	36	GLY	0	0.039	0.030	21.314	-0.060	-0.060	0.000	0.000	0.000	0.000
24	A	36	SER	0	-0.034	-0.014	24.508	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	37	SER	0	-0.021	-0.018	19.892	-0.265	-0.265	0.000	0.000	0.000	0.000
26	A	38	TRP	0	0.005	-0.011	17.852	0.554	0.554	0.000	0.000	0.000	0.000
27	A	39	ALA	0	0.051	0.043	14.584	-0.365	-0.365	0.000	0.000	0.000	0.000
28	A	40	HIS	0	0.011	0.015	7.201	3.485	3.485	0.000	0.000	0.000	0.000
29	A	41	THR	0	0.002	-0.004	10.959	-0.781	-0.781	0.000	0.000	0.000	0.000
30	A	58	CYS	0	-0.099	-0.020	8.884	-2.340	-2.340	0.000	0.000	0.000	0.000
31	A	43	GLY	0	0.032	0.028	8.173	0.351	0.351	0.000	0.000	0.000	0.000
32	A	44	GLY	0	0.023	-0.001	8.988	2.142	2.142	0.000	0.000	0.000	0.000
33	A	45	THR	0	-0.034	-0.027	11.235	-1.415	-1.415	0.000	0.000	0.000	0.000
34	A	46	LEU	0	-0.022	0.003	13.598	1.022	1.022	0.000	0.000	0.000	0.000
35	A	47	ILE	0	0.013	0.002	16.780	0.072	0.072	0.000	0.000	0.000	0.000
36	A	48	ARG	1	0.891	0.920	19.319	13.049	13.049	0.000	0.000	0.000	0.000
37	A	49	GLN	0	-0.022	-0.040	21.459	-0.285	-0.285	0.000	0.000	0.000	0.000
38	A	50	ASN	0	0.031	0.013	22.956	-0.372	-0.372	0.000	0.000	0.000	0.000
39	A	51	TRP	0	0.068	0.042	21.624	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	52	VAL	0	-0.010	-0.007	15.220	-0.411	-0.411	0.000	0.000	0.000	0.000
41	A	53	MET	0	-0.006	0.014	14.336	0.883	0.883	0.000	0.000	0.000	0.000
42	A	54	THR	0	0.011	-0.017	12.679	-1.446	-1.446	0.000	0.000	0.000	0.000
43	A	55	ALA	0	0.036	0.022	12.694	0.818	0.818	0.000	0.000	0.000	0.000
44	A	56	ALA	0	-0.008	0.003	14.553	0.149	0.149	0.000	0.000	0.000	0.000
45	A	57	HIS	1	0.849	0.898	11.184	24.466	24.466	0.000	0.000	0.000	0.000
46	A	59	VAL	0	-0.055	-0.037	14.583	0.039	0.039	0.000	0.000	0.000	0.000
47	A	60	ASP	-1	-0.684	-0.785	17.938	-15.484	-15.484	0.000	0.000	0.000	0.000
48	A	61	ARG	1	0.812	0.899	14.520	20.287	20.287	0.000	0.000	0.000	0.000
49	A	62	GLU	-1	-0.816	-0.873	20.649	-12.462	-12.462	0.000	0.000	0.000	0.000
50	A	63	LEU	0	-0.086	-0.034	18.017	0.400	0.400	0.000	0.000	0.000	0.000
51	A	64	THR	0	0.029	0.027	21.957	0.476	0.476	0.000	0.000	0.000	0.000
52	A	65	PHE	0	0.056	0.013	16.546	-0.776	-0.776	0.000	0.000	0.000	0.000
53	A	65	ARG	1	0.827	0.907	17.603	17.686	17.686	0.000	0.000	0.000	0.000
54	A	66	VAL	0	0.011	0.001	15.694	-1.232	-1.232	0.000	0.000	0.000	0.000
55	A	67	VAL	0	-0.027	-0.003	14.425	1.127	1.127	0.000	0.000	0.000	0.000
56	A	68	VAL	0	0.023	0.008	14.272	-1.383	-1.383	0.000	0.000	0.000	0.000
57	A	69	GLY	0	0.057	0.023	15.466	0.621	0.621	0.000	0.000	0.000	0.000
58	A	70	GLU	-1	-0.291	-0.643	11.798	-20.488	-20.488	0.000	0.000	0.000	0.000
59	A	71	HIS	0	0.416	0.401	10.023	-1.526	-1.526	0.000	0.000	0.000	0.000
60	A	72	ASN	0	0.261	0.173	10.400	-3.464	-3.464	0.000	0.000	0.000	0.000
61	A	73	LEU	0	0.179	0.025	8.865	2.305	2.305	0.000	0.000	0.000	0.000
62	A	74	ASN	0	0.300	0.274	12.055	-0.450	-0.450	0.000	0.000	0.000	0.000
63	A	75	GLN	0	0.435	0.475	14.776	2.043	2.043	0.000	0.000	0.000	0.000
64	A	76	ASN	0	0.216	0.074	16.985	-1.064	-1.064	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.270	-0.707	15.081	-20.246	-20.246	0.000	0.000	0.000	0.000
66	A	78	GLY	0	0.000	0.090	18.346	0.438	0.438	0.000	0.000	0.000	0.000
67	A	79	THR	0	0.066	0.072	17.301	0.478	0.478	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.288	-0.637	16.703	-16.785	-16.785	0.000	0.000	0.000	0.000
69	A	81	GLN	0	0.020	0.073	18.717	1.340	1.340	0.000	0.000	0.000	0.000
70	A	82	TYR	0	0.096	0.078	17.866	-1.135	-1.135	0.000	0.000	0.000	0.000
71	A	83	VAL	0	-0.050	-0.028	19.990	0.843	0.843	0.000	0.000	0.000	0.000
72	A	84	GLY	0	0.045	0.023	20.764	-0.726	-0.726	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.019	-0.009	19.430	0.088	0.088	0.000	0.000	0.000	0.000
74	A	86	GLN	0	0.009	0.026	22.537	0.330	0.330	0.000	0.000	0.000	0.000
75	A	87	LYS	1	0.881	0.929	24.785	10.922	10.922	0.000	0.000	0.000	0.000
76	A	88	ILE	0	0.048	0.034	21.181	-0.520	-0.520	0.000	0.000	0.000	0.000
77	A	89	VAL	0	-0.017	-0.001	23.065	0.584	0.584	0.000	0.000	0.000	0.000
78	A	90	VAL	0	0.047	0.019	21.188	-0.652	-0.652	0.000	0.000	0.000	0.000
79	A	91	HIS	0	0.006	0.018	21.813	0.663	0.663	0.000	0.000	0.000	0.000
80	A	92	PRO	0	-0.010	-0.019	23.545	-0.080	-0.080	0.000	0.000	0.000	0.000
81	A	93	TYR	0	-0.004	-0.010	25.457	0.315	0.315	0.000	0.000	0.000	0.000
82	A	94	TRP	0	-0.049	-0.009	17.538	-0.287	-0.287	0.000	0.000	0.000	0.000
83	A	95	ASN	0	0.016	0.009	22.622	0.276	0.276	0.000	0.000	0.000	0.000
84	A	96	THR	0	-0.022	-0.043	19.505	-0.529	-0.529	0.000	0.000	0.000	0.000
85	A	97	ASP	-1	-0.801	-0.863	20.200	-14.265	-14.265	0.000	0.000	0.000	0.000
86	A	98	ASP	-1	-0.783	-0.889	21.991	-12.820	-12.820	0.000	0.000	0.000	0.000
87	A	99	VAL	0	0.062	0.034	15.551	0.151	0.151	0.000	0.000	0.000	0.000
88	A	99	ALA	0	-0.022	-0.009	18.764	-0.351	-0.351	0.000	0.000	0.000	0.000
89	A	99	ALA	0	-0.004	0.027	20.075	0.303	0.303	0.000	0.000	0.000	0.000
90	A	100	GLY	0	-0.013	0.010	19.079	0.441	0.441	0.000	0.000	0.000	0.000
91	A	101	TYR	0	0.015	-0.009	20.144	0.204	0.204	0.000	0.000	0.000	0.000
92	A	102	ASP	-1	-0.713	-0.797	14.823	-20.470	-20.470	0.000	0.000	0.000	0.000
93	A	103	ILE	0	-0.079	-0.034	15.828	-1.186	-1.186	0.000	0.000	0.000	0.000
94	A	104	ALA	0	0.037	0.016	17.545	0.964	0.964	0.000	0.000	0.000	0.000
95	A	105	LEU	0	-0.041	-0.008	18.235	-0.753	-0.753	0.000	0.000	0.000	0.000
96	A	106	LEU	0	-0.004	-0.003	16.798	0.492	0.492	0.000	0.000	0.000	0.000
97	A	107	ARG	1	0.859	0.932	20.904	10.675	10.675	0.000	0.000	0.000	0.000
98	A	108	LEU	0	0.006	-0.011	19.405	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	109	ALA	0	-0.004	-0.001	23.413	0.564	0.564	0.000	0.000	0.000	0.000
100	A	110	GLN	0	0.079	0.071	25.200	0.200	0.200	0.000	0.000	0.000	0.000
101	A	111	SER	0	0.023	0.016	24.670	-0.482	-0.482	0.000	0.000	0.000	0.000
102	A	112	VAL	0	-0.026	0.011	20.256	0.262	0.262	0.000	0.000	0.000	0.000
103	A	113	THR	0	0.015	0.016	23.479	0.467	0.467	0.000	0.000	0.000	0.000
104	A	114	LEU	0	-0.006	-0.008	20.988	-0.605	-0.605	0.000	0.000	0.000	0.000
105	A	115	ASN	0	0.028	-0.001	20.418	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	116	SER	0	0.057	0.035	19.347	-0.187	-0.187	0.000	0.000	0.000	0.000
107	A	117	TYR	0	0.009	0.017	16.204	-0.701	-0.701	0.000	0.000	0.000	0.000
108	A	118	VAL	0	0.011	0.017	15.902	-1.157	-1.157	0.000	0.000	0.000	0.000
109	A	119	GLN	0	-0.009	-0.014	16.986	1.115	1.115	0.000	0.000	0.000	0.000
110	A	120	LEU	0	0.002	0.012	17.121	-0.874	-0.874	0.000	0.000	0.000	0.000
111	A	121	GLY	0	-0.011	-0.010	15.828	-0.136	-0.136	0.000	0.000	0.000	0.000
112	A	122	VAL	0	-0.026	0.002	16.582	0.646	0.646	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.002	-0.002	17.000	-0.900	-0.900	0.000	0.000	0.000	0.000
114	A	124	PRO	0	0.000	0.016	17.523	0.737	0.737	0.000	0.000	0.000	0.000
115	A	125	ARG	1	0.970	1.010	20.502	11.440	11.440	0.000	0.000	0.000	0.000
116	A	126	ALA	0	0.034	-0.011	23.217	-0.350	-0.350	0.000	0.000	0.000	0.000
117	A	127	GLY	0	0.084	0.061	23.961	0.388	0.388	0.000	0.000	0.000	0.000
118	A	128	THR	0	-0.042	-0.010	20.859	0.155	0.155	0.000	0.000	0.000	0.000
119	A	129	ILE	0	0.017	0.024	20.510	-0.795	-0.795	0.000	0.000	0.000	0.000
120	A	130	LEU	0	-0.030	-0.006	15.686	0.403	0.403	0.000	0.000	0.000	0.000
121	A	131	ALA	0	0.071	0.041	19.537	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	132	ASN	0	0.024	0.025	18.340	-1.459	-1.459	0.000	0.000	0.000	0.000
123	A	133	ASN	0	0.042	0.038	15.598	-0.409	-0.409	0.000	0.000	0.000	0.000
124	A	134	SER	0	-0.016	-0.010	16.093	0.371	0.371	0.000	0.000	0.000	0.000
125	A	135	PRO	0	-0.009	0.012	13.258	-1.330	-1.330	0.000	0.000	0.000	0.000
126	A	201	CYS	0	-0.008	-0.010	10.244	-0.081	-0.081	0.000	0.000	0.000	0.000
127	A	137	TYR	0	-0.005	-0.019	6.105	-0.881	-0.881	0.000	0.000	0.000	0.000
128	A	138	ILE	0	-0.030	0.010	2.675	0.739	1.684	0.714	-0.271	-1.388	0.001
129	A	139	THR	0	0.000	-0.019	2.978	-1.364	-0.723	0.092	-0.225	-0.509	-0.001
130	A	140	GLY	0	0.070	0.026	3.015	1.808	2.509	0.295	-0.257	-0.738	-0.001
131	A	141	TRP	0	0.864	0.897	3.010	-8.440	-7.552	0.253	-0.400	-0.741	-0.005
132	A	142	GLY	0	0.031	0.023	2.977	5.238	6.024	0.135	-0.339	-0.582	-0.002
133	A	143	LEU	0	-0.028	-0.028	2.622	-16.467	-14.250	1.436	-1.956	-1.697	-0.023
134	A	144	THR	0	-0.003	-0.006	1.935	-29.216	-28.889	6.094	-3.480	-2.941	-0.046
135	A	145	ARG	1	0.958	0.979	4.144	34.252	34.366	-0.001	-0.023	-0.090	0.000
136	A	147	THR	0	0.049	0.030	6.444	-1.584	-1.584	0.000	0.000	0.000	0.000
137	A	148	ASN	0	-0.055	-0.032	8.186	1.445	1.445	0.000	0.000	0.000	0.000
138	A	149	GLY	0	0.000	0.022	7.864	2.593	2.593	0.000	0.000	0.000	0.000
139	A	150	GLN	0	0.006	0.004	7.689	3.054	3.054	0.000	0.000	0.000	0.000
140	A	151	LEU	0	0.039	0.027	5.640	-7.210	-7.210	0.000	0.000	0.000	0.000
141	A	152	ALA	0	-0.016	0.020	4.119	4.683	4.768	-0.001	-0.019	-0.065	0.000
142	A	153	GLN	0	0.041	0.029	5.921	3.743	3.743	0.000	0.000	0.000	0.000
143	A	154	THR	0	-0.008	0.008	8.689	-0.091	-0.091	0.000	0.000	0.000	0.000
144	A	155	LEU	0	-0.045	0.008	5.369	-5.912	-5.912	0.000	0.000	0.000	0.000
145	A	156	GLN	0	0.008	0.022	2.222	1.827	2.495	1.910	-0.793	-1.785	-0.001
146	A	157	GLN	0	0.013	0.012	3.069	-3.129	-1.574	0.195	-0.665	-1.086	-0.006
147	A	158	ALA	0	0.023	0.004	2.464	-0.639	-0.597	2.336	-0.615	-1.763	-0.001
148	A	159	TYR	0	-0.048	-0.025	3.637	1.092	1.134	0.011	0.078	-0.130	0.000
149	A	160	LEU	0	-0.060	-0.030	4.662	-0.839	-0.758	-0.001	-0.002	-0.077	0.000
150	A	161	PRO	0	0.016	0.035	7.985	0.468	0.468	0.000	0.000	0.000	0.000
151	A	162	THR	0	0.033	-0.006	11.767	-0.662	-0.662	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.036	-0.002	13.297	0.752	0.752	0.000	0.000	0.000	0.000
153	A	164	ASP	-1	-0.750	-0.848	15.714	-13.538	-13.538	0.000	0.000	0.000	0.000
154	A	165	TYR	0	0.072	0.030	18.943	-0.213	-0.213	0.000	0.000	0.000	0.000
155	A	166	ALA	0	0.012	0.029	20.834	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	167	ILE	0	0.024	0.028	18.736	0.205	0.205	0.000	0.000	0.000	0.000
157	A	182	CYS	0	-0.061	-0.001	12.912	-1.579	-1.579	0.000	0.000	0.000	0.000
158	A	169	SER	0	0.043	0.009	18.526	-0.186	-0.186	0.000	0.000	0.000	0.000
159	A	170	SER	0	-0.027	-0.020	21.375	0.663	0.663	0.000	0.000	0.000	0.000
160	A	170	SER	0	0.049	0.012	21.956	-0.610	-0.610	0.000	0.000	0.000	0.000
161	A	171	SER	0	-0.001	0.021	21.547	-0.436	-0.436	0.000	0.000	0.000	0.000
162	A	171	TYR	0	0.016	0.021	15.797	-0.531	-0.531	0.000	0.000	0.000	0.000
163	A	172	TRP	0	0.019	-0.005	12.355	0.431	0.431	0.000	0.000	0.000	0.000
164	A	173	GLY	0	-0.002	0.016	18.607	0.260	0.260	0.000	0.000	0.000	0.000
165	A	174	SER	0	0.034	0.004	21.879	-0.437	-0.437	0.000	0.000	0.000	0.000
166	A	175	THR	0	0.015	0.016	17.900	0.216	0.216	0.000	0.000	0.000	0.000
167	A	176	VAL	0	-0.006	-0.007	16.751	-0.407	-0.407	0.000	0.000	0.000	0.000
168	A	177	LYS	1	0.825	0.895	19.497	14.594	14.594	0.000	0.000	0.000	0.000
169	A	178	ASN	0	0.057	0.016	19.961	-0.943	-0.943	0.000	0.000	0.000	0.000
170	A	179	SER	0	0.004	0.004	20.603	-0.263	-0.263	0.000	0.000	0.000	0.000
171	A	180	MET	0	0.005	0.034	15.848	-0.750	-0.750	0.000	0.000	0.000	0.000
172	A	181	VAL	0	-0.021	-0.001	13.283	0.915	0.915	0.000	0.000	0.000	0.000
173	A	183	ALA	0	0.008	-0.010	9.216	1.045	1.045	0.000	0.000	0.000	0.000
174	A	184	GLY	0	0.010	0.010	8.434	-2.432	-2.432	0.000	0.000	0.000	0.000
175	A	185	GLY	0	0.023	0.011	9.201	2.175	2.175	0.000	0.000	0.000	0.000
176	A	186	ASP	-1	-0.740	-0.849	9.218	-25.084	-25.084	0.000	0.000	0.000	0.000
177	A	187	GLY	0	0.060	0.055	10.483	1.361	1.361	0.000	0.000	0.000	0.000
178	A	188	VAL	0	-0.035	-0.006	7.740	-0.381	-0.381	0.000	0.000	0.000	0.000
179	A	188	ARG	1	0.870	0.919	4.878	23.391	23.391	0.000	0.000	0.000	0.000
180	A	189	SER	0	-0.015	-0.033	3.582	5.993	6.338	0.002	-0.113	-0.233	0.000
181	A	190	GLY	0	0.054	0.032	2.337	-18.177	-15.856	3.700	-2.977	-3.044	-0.034
182	A	220	CYS	0	-0.109	-0.009	2.806	12.184	13.187	0.081	-0.297	-0.787	-0.003
183	A	192	GLN	0	0.161	0.070	4.273	-6.369	-6.214	-0.001	-0.017	-0.137	0.000
184	A	193	GLY	0	0.084	0.050	5.287	-6.504	-6.504	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.801	-0.895	1.785	-124.147	-125.165	14.863	-7.269	-6.577	-0.090
186	A	195	SER	0	0.007	-0.035	4.871	5.365	5.407	-0.001	-0.011	-0.030	0.000
187	A	196	GLY	0	0.047	0.009	8.430	0.221	0.221	0.000	0.000	0.000	0.000
188	A	197	GLY	0	-0.043	-0.009	7.662	2.477	2.477	0.000	0.000	0.000	0.000
189	A	198	PRO	0	-0.034	0.000	7.598	1.234	1.234	0.000	0.000	0.000	0.000
190	A	199	LEU	0	0.012	0.017	7.072	-3.785	-3.785	0.000	0.000	0.000	0.000
191	A	200	HIS	1	0.807	0.888	7.656	28.436	28.436	0.000	0.000	0.000	0.000
192	A	202	LEU	0	-0.012	0.011	13.708	0.718	0.718	0.000	0.000	0.000	0.000
193	A	203	VAL	0	0.044	0.011	16.228	0.319	0.319	0.000	0.000	0.000	0.000
194	A	204	ASN	0	-0.023	-0.017	19.773	0.301	0.301	0.000	0.000	0.000	0.000
195	A	205	GLY	0	0.014	0.007	20.898	0.312	0.312	0.000	0.000	0.000	0.000
196	A	206	GLN	0	-0.003	0.004	19.157	-0.573	-0.573	0.000	0.000	0.000	0.000
197	A	207	TYR	0	0.041	0.011	12.321	-0.644	-0.644	0.000	0.000	0.000	0.000
198	A	208	ALA	0	-0.014	0.004	15.571	0.442	0.442	0.000	0.000	0.000	0.000
199	A	209	VAL	0	-0.045	-0.031	11.945	-1.053	-1.053	0.000	0.000	0.000	0.000
200	A	210	HIS	0	0.031	0.010	13.366	1.598	1.598	0.000	0.000	0.000	0.000
201	A	211	GLY	0	0.010	0.008	11.637	0.850	0.850	0.000	0.000	0.000	0.000
202	A	212	VAL	0	-0.014	-0.002	10.993	-0.914	-0.914	0.000	0.000	0.000	0.000
203	A	213	THR	0	-0.063	-0.030	6.147	1.722	1.722	0.000	0.000	0.000	0.000
204	A	214	SER	0	0.002	-0.010	9.019	0.753	0.753	0.000	0.000	0.000	0.000
205	A	215	PHE	0	0.064	0.020	11.037	-0.076	-0.076	0.000	0.000	0.000	0.000
206	A	216	VAL	0	-0.003	0.002	6.821	-1.022	-1.022	0.000	0.000	0.000	0.000
207	A	217	SER	0	0.004	-0.004	10.203	2.621	2.621	0.000	0.000	0.000	0.000
208	A	217	ARG	1	1.025	1.011	12.154	15.220	15.220	0.000	0.000	0.000	0.000
209	A	218	LEU	0	-0.049	-0.020	14.469	0.027	0.027	0.000	0.000	0.000	0.000
210	A	219	GLY	0	0.048	0.021	10.891	0.361	0.361	0.000	0.000	0.000	0.000
211	A	221	ASN	0	0.108	0.050	6.936	-0.591	-0.591	0.000	0.000	0.000	0.000
212	A	221	VAL	0	0.038	0.027	8.326	2.438	2.438	0.000	0.000	0.000	0.000
213	A	222	THR	0	0.041	-0.004	11.937	-0.746	-0.746	0.000	0.000	0.000	0.000
214	A	223	ARG	1	0.888	0.954	14.041	15.601	15.601	0.000	0.000	0.000	0.000
215	A	224	LYS	1	0.816	0.909	12.707	18.269	18.269	0.000	0.000	0.000	0.000
216	A	225	PRO	0	0.061	0.031	10.395	-2.031	-2.031	0.000	0.000	0.000	0.000
217	A	226	THR	0	0.042	0.026	6.430	-2.484	-2.484	0.000	0.000	0.000	0.000
218	A	227	VAL	0	0.033	0.024	9.158	1.725	1.725	0.000	0.000	0.000	0.000
219	A	228	PHE	0	-0.008	-0.003	6.820	-1.779	-1.779	0.000	0.000	0.000	0.000
220	A	229	THR	0	0.014	0.001	11.912	1.410	1.410	0.000	0.000	0.000	0.000
221	A	230	ARG	1	0.758	0.844	14.470	12.878	12.878	0.000	0.000	0.000	0.000
222	A	231	VAL	0	0.041	0.006	14.834	0.937	0.937	0.000	0.000	0.000	0.000
223	A	232	SER	0	-0.076	-0.041	17.533	0.675	0.675	0.000	0.000	0.000	0.000
224	A	233	ALA	0	0.056	0.042	20.246	0.712	0.712	0.000	0.000	0.000	0.000
225	A	234	TYR	0	-0.011	-0.010	19.500	0.370	0.370	0.000	0.000	0.000	0.000
226	A	235	ILE	0	-0.020	0.002	21.085	0.138	0.138	0.000	0.000	0.000	0.000
227	A	236	SER	0	0.023	0.005	23.747	0.277	0.277	0.000	0.000	0.000	0.000
228	A	237	TRP	0	-0.001	0.012	20.768	0.080	0.080	0.000	0.000	0.000	0.000
229	A	238	ILE	0	0.030	-0.002	19.588	0.091	0.091	0.000	0.000	0.000	0.000
230	A	239	ASN	0	-0.015	-0.012	23.843	-0.139	-0.139	0.000	0.000	0.000	0.000
231	A	240	ASN	0	0.031	0.027	26.906	0.402	0.402	0.000	0.000	0.000	0.000
232	A	241	VAL	0	0.044	0.035	24.970	0.323	0.323	0.000	0.000	0.000	0.000
233	A	242	ILE	0	-0.033	-0.019	23.237	0.170	0.170	0.000	0.000	0.000	0.000
234	A	243	ALA	0	-0.036	-0.012	27.449	0.232	0.232	0.000	0.000	0.000	0.000
235	A	244	SER	0	-0.076	-0.018	30.365	0.274	0.274	0.000	0.000	0.000	0.000
236	A	245	ASN	-1	-0.863	-0.911	28.556	-10.111	-10.111	0.000	0.000	0.000	0.000
237	A	1246	CA+	2	-3.177	-1.669	15.730	39.432	39.432	0.000	0.000	0.000	0.000
238	A	1247	SO4	-2	-1.667	-1.787	24.333	-23.712	-23.712	0.000	0.000	0.000	0.000
239	A	1248	SO4	-2	-1.628	-1.718	8.435	-63.638	-63.638	0.000	0.000	0.000	0.000
240	A	2001	HOH	0	-0.035	-0.020	3.064	3.183	3.903	0.037	-0.384	-0.374	-0.001
241	A	2003	HOH	0	0.013	-0.004	4.937	0.729	0.729	0.000	0.000	0.000	0.000
242	A	2004	HOH	0	-0.037	-0.031	6.094	-0.299	-0.299	0.000	0.000	0.000	0.000
243	A	2005	HOH	0	-0.043	-0.051	8.043	0.823	0.823	0.000	0.000	0.000	0.000
244	A	2006	HOH	0	-0.004	-0.007	9.937	-0.759	-0.759	0.000	0.000	0.000	0.000
245	A	2007	HOH	0	-0.021	-0.016	13.047	0.324	0.324	0.000	0.000	0.000	0.000
246	A	2008	HOH	0	0.001	0.001	10.268	0.065	0.065	0.000	0.000	0.000	0.000
247	A	2009	HOH	0	0.024	0.010	10.774	-0.861	-0.861	0.000	0.000	0.000	0.000
248	A	2010	HOH	0	-0.047	-0.034	13.143	0.434	0.434	0.000	0.000	0.000	0.000
249	A	2013	HOH	0	-0.007	-0.008	10.642	0.032	0.032	0.000	0.000	0.000	0.000
250	A	2016	HOH	0	0.013	-0.005	12.824	0.517	0.517	0.000	0.000	0.000	0.000
251	A	2017	HOH	0	0.022	0.025	17.004	-0.189	-0.189	0.000	0.000	0.000	0.000
252	A	2018	HOH	0	0.059	0.035	14.242	0.238	0.238	0.000	0.000	0.000	0.000
253	A	2019	HOH	0	0.022	0.017	19.558	-0.210	-0.210	0.000	0.000	0.000	0.000
254	A	2021	HOH	0	-0.018	-0.015	11.151	-0.694	-0.694	0.000	0.000	0.000	0.000
255	A	2022	HOH	0	0.000	-0.017	11.062	-0.670	-0.670	0.000	0.000	0.000	0.000
256	A	2023	HOH	0	0.005	-0.006	12.949	-0.479	-0.479	0.000	0.000	0.000	0.000
257	A	2025	HOH	0	-0.003	-0.004	13.858	0.379	0.379	0.000	0.000	0.000	0.000
258	A	2026	HOH	0	-0.012	-0.006	11.933	0.810	0.810	0.000	0.000	0.000	0.000
259	A	2027	HOH	0	-0.018	-0.032	13.294	-0.260	-0.260	0.000	0.000	0.000	0.000
260	A	2028	HOH	0	-0.018	-0.019	21.327	-0.196	-0.196	0.000	0.000	0.000	0.000
261	A	2029	HOH	0	0.003	-0.001	21.647	0.082	0.082	0.000	0.000	0.000	0.000
262	A	2032	HOH	0	-0.033	-0.017	16.759	-0.234	-0.234	0.000	0.000	0.000	0.000
263	A	2035	HOH	0	-0.047	-0.032	11.825	-0.144	-0.144	0.000	0.000	0.000	0.000
264	A	2036	HOH	0	0.038	0.024	12.370	0.140	0.140	0.000	0.000	0.000	0.000
265	A	2037	HOH	0	-0.013	-0.001	13.547	0.065	0.065	0.000	0.000	0.000	0.000
266	A	2038	HOH	0	0.006	-0.018	11.668	0.794	0.794	0.000	0.000	0.000	0.000
267	A	2042	HOH	0	0.030	0.028	22.134	0.061	0.061	0.000	0.000	0.000	0.000
268	A	2044	HOH	0	0.035	0.030	27.898	-0.143	-0.143	0.000	0.000	0.000	0.000
269	A	2045	HOH	0	0.045	0.029	25.322	-0.200	-0.200	0.000	0.000	0.000	0.000
270	A	2046	HOH	0	-0.023	-0.017	26.749	-0.030	-0.030	0.000	0.000	0.000	0.000
271	A	2054	HOH	0	-0.031	-0.024	22.005	0.185	0.185	0.000	0.000	0.000	0.000
272	A	2055	HOH	0	-0.027	-0.030	19.792	0.302	0.302	0.000	0.000	0.000	0.000
273	A	2056	HOH	0	0.012	0.015	16.695	0.309	0.309	0.000	0.000	0.000	0.000
274	A	2058	HOH	0	-0.059	-0.030	23.300	0.020	0.020	0.000	0.000	0.000	0.000
275	A	2059	HOH	0	-0.002	-0.026	26.078	-0.108	-0.108	0.000	0.000	0.000	0.000
276	A	2060	HOH	0	-0.016	-0.006	25.664	0.088	0.088	0.000	0.000	0.000	0.000
277	A	2061	HOH	0	0.040	0.028	23.412	-0.262	-0.262	0.000	0.000	0.000	0.000
278	A	2063	HOH	0	-0.059	-0.042	23.266	-0.085	-0.085	0.000	0.000	0.000	0.000
279	A	2064	HOH	0	-0.057	-0.044	25.740	0.132	0.132	0.000	0.000	0.000	0.000
280	A	2065	HOH	0	0.032	0.023	23.100	-0.252	-0.252	0.000	0.000	0.000	0.000
281	A	2066	HOH	0	-0.027	-0.021	22.919	0.108	0.108	0.000	0.000	0.000	0.000
282	A	2067	HOH	0	0.024	0.021	22.753	-0.246	-0.246	0.000	0.000	0.000	0.000
283	A	2071	HOH	0	0.049	-0.024	15.672	-0.053	-0.053	0.000	0.000	0.000	0.000
284	A	2072	HOH	0	-0.002	-0.019	10.335	0.849	0.849	0.000	0.000	0.000	0.000
285	A	2073	HOH	0	0.011	-0.002	14.086	-0.523	-0.523	0.000	0.000	0.000	0.000
286	A	2075	HOH	0	-0.009	-0.003	14.707	0.121	0.121	0.000	0.000	0.000	0.000
287	A	2076	HOH	0	-0.024	-0.022	9.155	0.229	0.229	0.000	0.000	0.000	0.000
288	A	2077	HOH	0	0.020	0.014	13.012	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	2079	HOH	0	0.031	0.024	20.712	-0.236	-0.236	0.000	0.000	0.000	0.000
290	A	2080	HOH	0	-0.023	-0.019	21.130	0.260	0.260	0.000	0.000	0.000	0.000
291	A	2081	HOH	0	-0.017	-0.017	20.408	0.237	0.237	0.000	0.000	0.000	0.000
292	A	2083	HOH	0	0.021	0.003	16.339	-0.072	-0.072	0.000	0.000	0.000	0.000
293	A	2084	HOH	0	-0.036	-0.025	23.315	0.065	0.065	0.000	0.000	0.000	0.000
294	A	2085	HOH	0	-0.006	-0.005	15.147	0.034	0.034	0.000	0.000	0.000	0.000
295	A	2086	HOH	0	0.021	0.017	20.558	0.103	0.103	0.000	0.000	0.000	0.000
296	A	2088	HOH	0	-0.012	-0.018	23.879	0.215	0.215	0.000	0.000	0.000	0.000
297	A	2089	HOH	0	0.024	0.027	20.205	-0.146	-0.146	0.000	0.000	0.000	0.000
298	A	2090	HOH	0	0.033	0.022	23.476	-0.271	-0.271	0.000	0.000	0.000	0.000
299	A	2096	HOH	0	-0.013	-0.014	29.563	-0.064	-0.064	0.000	0.000	0.000	0.000
300	A	2098	HOH	0	0.027	0.019	26.751	-0.038	-0.038	0.000	0.000	0.000	0.000
301	A	2099	HOH	0	-0.020	-0.021	27.138	0.136	0.136	0.000	0.000	0.000	0.000
302	A	2100	HOH	0	-0.005	-0.008	25.229	0.184	0.184	0.000	0.000	0.000	0.000
303	A	2101	HOH	0	0.010	0.008	26.054	-0.157	-0.157	0.000	0.000	0.000	0.000
304	A	2102	HOH	0	-0.011	-0.015	26.359	0.113	0.113	0.000	0.000	0.000	0.000
305	A	2104	HOH	0	-0.025	-0.024	23.929	0.164	0.164	0.000	0.000	0.000	0.000
306	A	2106	HOH	0	-0.007	-0.005	19.401	-0.143	-0.143	0.000	0.000	0.000	0.000
307	A	2108	HOH	0	-0.029	-0.015	17.388	-0.484	-0.484	0.000	0.000	0.000	0.000
308	A	2109	HOH	0	-0.056	-0.045	23.062	-0.085	-0.085	0.000	0.000	0.000	0.000
309	A	2110	HOH	0	-0.039	-0.024	20.014	-0.165	-0.165	0.000	0.000	0.000	0.000
310	A	2111	HOH	0	-0.046	-0.038	26.516	0.182	0.182	0.000	0.000	0.000	0.000
311	A	2112	HOH	0	-0.057	-0.036	26.478	0.022	0.022	0.000	0.000	0.000	0.000
312	A	2113	HOH	0	-0.014	-0.008	24.055	-0.055	-0.055	0.000	0.000	0.000	0.000
313	A	2114	HOH	0	-0.043	-0.025	25.940	0.158	0.158	0.000	0.000	0.000	0.000
314	A	2115	HOH	0	-0.029	-0.024	24.278	0.118	0.118	0.000	0.000	0.000	0.000
315	A	2116	HOH	0	0.017	0.008	21.510	0.283	0.283	0.000	0.000	0.000	0.000
316	A	2117	HOH	0	0.006	0.008	27.080	0.010	0.010	0.000	0.000	0.000	0.000
317	A	2118	HOH	0	-0.008	0.002	29.306	-0.022	-0.022	0.000	0.000	0.000	0.000
318	A	2119	HOH	0	-0.037	-0.031	29.540	0.003	0.003	0.000	0.000	0.000	0.000
319	A	2120	HOH	0	-0.013	-0.029	25.541	-0.133	-0.133	0.000	0.000	0.000	0.000
320	A	2121	HOH	0	-0.013	-0.021	27.590	-0.079	-0.079	0.000	0.000	0.000	0.000
321	A	2122	HOH	0	-0.020	-0.024	25.841	0.103	0.103	0.000	0.000	0.000	0.000
322	A	2123	HOH	0	-0.021	-0.022	28.376	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	2124	HOH	0	-0.021	-0.014	28.428	0.118	0.118	0.000	0.000	0.000	0.000
324	A	2126	HOH	0	0.035	0.021	26.448	-0.163	-0.163	0.000	0.000	0.000	0.000
325	A	2127	HOH	0	-0.044	-0.035	16.771	0.345	0.345	0.000	0.000	0.000	0.000
326	A	2128	HOH	0	-0.003	-0.006	19.630	-0.151	-0.151	0.000	0.000	0.000	0.000
327	A	2129	HOH	0	-0.037	-0.025	13.422	-0.203	-0.203	0.000	0.000	0.000	0.000
328	A	2130	HOH	0	0.001	-0.010	21.300	0.001	0.001	0.000	0.000	0.000	0.000
329	A	2131	HOH	0	0.024	0.017	24.231	-0.213	-0.213	0.000	0.000	0.000	0.000
330	A	2132	HOH	0	-0.014	-0.011	19.696	0.210	0.210	0.000	0.000	0.000	0.000
331	A	2133	HOH	0	-0.001	-0.009	16.237	-0.431	-0.431	0.000	0.000	0.000	0.000
332	A	2134	HOH	0	-0.055	-0.041	19.821	0.235	0.235	0.000	0.000	0.000	0.000
333	A	2135	HOH	0	0.039	0.032	15.687	-0.324	-0.324	0.000	0.000	0.000	0.000
334	A	2137	HOH	0	0.039	0.021	21.657	-0.145	-0.145	0.000	0.000	0.000	0.000
335	A	2138	HOH	0	-0.004	-0.012	22.881	0.247	0.247	0.000	0.000	0.000	0.000
336	A	2140	HOH	0	-0.043	-0.027	26.715	0.021	0.021	0.000	0.000	0.000	0.000
337	A	2141	HOH	0	-0.065	-0.041	25.239	0.025	0.025	0.000	0.000	0.000	0.000
338	A	2142	HOH	0	-0.020	-0.021	23.744	-0.053	-0.053	0.000	0.000	0.000	0.000
339	A	2143	HOH	0	-0.008	-0.013	22.662	-0.082	-0.082	0.000	0.000	0.000	0.000
340	A	2144	HOH	0	0.041	0.028	17.384	0.187	0.187	0.000	0.000	0.000	0.000
341	A	2145	HOH	0	0.006	0.003	21.299	-0.060	-0.060	0.000	0.000	0.000	0.000
342	A	2146	HOH	0	-0.014	-0.019	20.872	0.158	0.158	0.000	0.000	0.000	0.000
343	A	2147	HOH	0	-0.024	-0.025	16.437	0.209	0.209	0.000	0.000	0.000	0.000
344	A	2148	HOH	0	0.010	0.012	21.753	-0.227	-0.227	0.000	0.000	0.000	0.000
345	A	2149	HOH	0	-0.030	-0.018	19.352	0.180	0.180	0.000	0.000	0.000	0.000
346	A	2150	HOH	0	-0.032	-0.027	15.009	0.080	0.080	0.000	0.000	0.000	0.000
347	A	2151	HOH	0	0.070	0.058	12.673	-0.527	-0.527	0.000	0.000	0.000	0.000
348	A	2152	HOH	0	0.019	-0.004	5.238	1.029	1.029	0.000	0.000	0.000	0.000
349	A	2153	HOH	0	-0.009	-0.007	1.837	-17.379	-20.870	10.457	-4.090	-2.877	-0.042
350	A	2154	HOH	0	0.027	0.020	8.176	-0.840	-0.840	0.000	0.000	0.000	0.000
351	A	2155	HOH	0	0.001	-0.004	6.054	0.765	0.765	0.000	0.000	0.000	0.000
352	A	2156	HOH	0	0.010	0.007	7.092	0.267	0.267	0.000	0.000	0.000	0.000
353	A	2158	HOH	0	-0.030	-0.023	10.314	0.006	0.006	0.000	0.000	0.000	0.000
354	A	2160	HOH	0	0.027	0.021	12.715	-0.182	-0.182	0.000	0.000	0.000	0.000
355	A	2162	HOH	0	-0.035	-0.024	10.539	0.399	0.399	0.000	0.000	0.000	0.000
356	A	2163	HOH	0	-0.017	-0.013	9.660	1.157	1.157	0.000	0.000	0.000	0.000
357	A	2164	HOH	0	-0.029	-0.042	12.272	0.178	0.178	0.000	0.000	0.000	0.000
358	A	2166	HOH	0	0.021	0.027	9.977	0.062	0.062	0.000	0.000	0.000	0.000
359	A	2167	HOH	0	0.037	0.024	9.908	-1.539	-1.539	0.000	0.000	0.000	0.000
360	A	2168	HOH	0	-0.012	-0.020	8.088	-0.232	-0.232	0.000	0.000	0.000	0.000
361	A	2169	HOH	0	-0.019	-0.017	9.122	1.380	1.380	0.000	0.000	0.000	0.000
362	A	2170	HOH	0	-0.004	-0.014	13.401	0.287	0.287	0.000	0.000	0.000	0.000
363	A	2171	HOH	0	0.041	0.027	8.223	-0.651	-0.651	0.000	0.000	0.000	0.000
364	A	2172	HOH	0	-0.016	-0.008	11.403	0.488	0.488	0.000	0.000	0.000	0.000
365	A	2173	HOH	0	0.012	0.017	10.020	-0.163	-0.163	0.000	0.000	0.000	0.000
366	A	2174	HOH	0	-0.015	-0.009	6.186	1.797	1.797	0.000	0.000	0.000	0.000
367	A	2175	HOH	0	0.000	-0.007	7.876	-0.476	-0.476	0.000	0.000	0.000	0.000
368	A	2176	HOH	0	-0.005	-0.018	9.736	0.276	0.276	0.000	0.000	0.000	0.000
369	A	2177	HOH	0	0.024	0.016	11.067	-0.264	-0.264	0.000	0.000	0.000	0.000
370	A	2178	HOH	0	0.010	0.003	9.497	-0.732	-0.732	0.000	0.000	0.000	0.000
371	A	2179	HOH	0	-0.015	-0.012	14.535	0.024	0.024	0.000	0.000	0.000	0.000
372	A	2180	HOH	0	-0.033	-0.039	7.963	0.955	0.955	0.000	0.000	0.000	0.000
373	A	2181	HOH	0	0.014	0.017	15.052	-0.259	-0.259	0.000	0.000	0.000	0.000
374	A	2182	HOH	0	-0.006	-0.005	17.730	-0.392	-0.392	0.000	0.000	0.000	0.000
375	A	2183	HOH	0	-0.005	-0.007	14.863	-0.028	-0.028	0.000	0.000	0.000	0.000
376	A	2184	HOH	0	0.015	0.009	16.745	-0.240	-0.240	0.000	0.000	0.000	0.000
377	A	2185	HOH	0	-0.046	-0.034	22.858	0.216	0.216	0.000	0.000	0.000	0.000
378	A	2186	HOH	0	-0.013	-0.005	23.616	0.060	0.060	0.000	0.000	0.000	0.000
379	A	2187	HOH	0	-0.021	-0.018	22.215	-0.138	-0.138	0.000	0.000	0.000	0.000
380	A	2188	HOH	0	0.002	-0.007	20.347	-0.154	-0.154	0.000	0.000	0.000	0.000
381	A	2189	HOH	0	0.000	-0.005	23.395	-0.157	-0.157	0.000	0.000	0.000	0.000
382	A	2190	HOH	0	-0.057	-0.043	24.454	0.215	0.215	0.000	0.000	0.000	0.000
383	A	2192	HOH	0	-0.009	-0.015	22.800	-0.070	-0.070	0.000	0.000	0.000	0.000
384	A	2193	HOH	0	0.005	0.010	22.428	-0.203	-0.203	0.000	0.000	0.000	0.000
385	A	2194	HOH	0	-0.078	-0.059	18.759	0.288	0.288	0.000	0.000	0.000	0.000
386	A	2195	HOH	0	-0.047	-0.039	19.900	-0.121	-0.121	0.000	0.000	0.000	0.000
387	A	2196	HOH	0	-0.025	-0.011	20.912	0.076	0.076	0.000	0.000	0.000	0.000
388	A	2197	HOH	0	-0.004	-0.004	22.462	0.107	0.107	0.000	0.000	0.000	0.000
389	A	2198	HOH	0	-0.007	-0.003	23.935	0.006	0.006	0.000	0.000	0.000	0.000
390	A	2199	HOH	0	0.033	0.023	24.739	-0.214	-0.214	0.000	0.000	0.000	0.000
391	A	2200	HOH	0	0.018	0.008	20.312	-0.118	-0.118	0.000	0.000	0.000	0.000
392	A	2201	HOH	0	0.004	0.010	22.583	-0.128	-0.128	0.000	0.000	0.000	0.000
393	A	2204	HOH	0	0.000	-0.013	18.173	0.369	0.369	0.000	0.000	0.000	0.000
394	A	2205	HOH	0	-0.005	-0.024	18.091	-0.084	-0.084	0.000	0.000	0.000	0.000
395	A	2206	HOH	0	-0.056	-0.038	12.828	0.240	0.240	0.000	0.000	0.000	0.000
396	A	2207	HOH	0	-0.034	-0.025	13.425	0.063	0.063	0.000	0.000	0.000	0.000
397	A	2208	HOH	0	-0.019	-0.013	11.127	0.124	0.124	0.000	0.000	0.000	0.000
398	A	2209	HOH	0	-0.031	-0.024	13.277	0.494	0.494	0.000	0.000	0.000	0.000
399	A	2210	HOH	0	-0.013	-0.025	9.279	-0.322	-0.322	0.000	0.000	0.000	0.000
400	A	2211	HOH	0	-0.015	-0.012	11.612	-0.047	-0.047	0.000	0.000	0.000	0.000
401	A	2212	HOH	0	-0.007	-0.002	12.447	0.763	0.763	0.000	0.000	0.000	0.000
402	A	2213	HOH	0	0.025	0.019	6.376	0.145	0.145	0.000	0.000	0.000	0.000
403	A	2215	HOH	0	-0.046	-0.053	7.423	0.457	0.457	0.000	0.000	0.000	0.000
404	A	2216	HOH	0	-0.041	-0.029	7.488	1.441	1.441	0.000	0.000	0.000	0.000
405	A	2217	HOH	0	0.025	0.022	7.592	0.912	0.912	0.000	0.000	0.000	0.000
406	A	2219	HOH	0	-0.009	0.002	7.826	1.261	1.261	0.000	0.000	0.000	0.000
407	A	2220	HOH	0	0.011	0.001	8.237	-0.179	-0.179	0.000	0.000	0.000	0.000
408	A	2221	HOH	0	-0.009	-0.016	5.752	-0.079	-0.079	0.000	0.000	0.000	0.000
409	A	2222	HOH	0	0.019	0.015	11.720	0.471	0.471	0.000	0.000	0.000	0.000
410	A	2223	HOH	0	0.024	0.019	13.174	-0.601	-0.601	0.000	0.000	0.000	0.000
411	A	2225	HOH	0	-0.003	-0.021	15.410	0.105	0.105	0.000	0.000	0.000	0.000
412	A	2226	HOH	0	-0.022	-0.018	18.116	0.306	0.306	0.000	0.000	0.000	0.000
413	A	2228	HOH	0	0.032	0.021	21.328	-0.081	-0.081	0.000	0.000	0.000	0.000
414	A	2230	HOH	0	0.017	0.017	17.421	-0.269	-0.269	0.000	0.000	0.000	0.000
415	A	2231	HOH	0	-0.027	-0.025	12.908	0.162	0.162	0.000	0.000	0.000	0.000
416	A	2232	HOH	0	-0.014	-0.014	17.927	-0.259	-0.259	0.000	0.000	0.000	0.000
417	A	2233	HOH	0	-0.025	-0.018	16.566	0.264	0.264	0.000	0.000	0.000	0.000
418	A	2234	HOH	0	0.015	0.006	19.903	-0.226	-0.226	0.000	0.000	0.000	0.000
419	A	2235	HOH	0	-0.016	-0.014	5.039	0.043	0.043	0.000	0.000	0.000	0.000
420	A	2236	HOH	0	0.002	-0.002	15.773	0.218	0.218	0.000	0.000	0.000	0.000
421	A	2237	HOH	0	-0.046	-0.034	12.261	0.403	0.403	0.000	0.000	0.000	0.000
422	A	2239	HOH	0	-0.007	-0.004	9.737	0.733	0.733	0.000	0.000	0.000	0.000
423	A	2240	HOH	0	-0.014	-0.013	10.969	-0.895	-0.895	0.000	0.000	0.000	0.000
424	A	2241	HOH	0	0.023	0.013	19.712	-0.075	-0.075	0.000	0.000	0.000	0.000
425	A	2242	HOH	0	-0.029	-0.015	14.860	0.311	0.311	0.000	0.000	0.000	0.000
426	A	2243	HOH	0	-0.009	-0.019	13.339	-0.684	-0.684	0.000	0.000	0.000	0.000
427	A	2245	HOH	0	0.009	0.004	8.485	-0.821	-0.821	0.000	0.000	0.000	0.000
428	A	2246	HOH	0	-0.053	-0.043	11.436	0.718	0.718	0.000	0.000	0.000	0.000
429	A	2247	HOH	0	0.026	0.019	16.503	0.242	0.242	0.000	0.000	0.000	0.000
430	A	2248	HOH	0	0.001	0.000	13.895	-0.039	-0.039	0.000	0.000	0.000	0.000
431	A	2250	HOH	0	-0.047	0.034	8.929	-0.744	-0.744	0.000	0.000	0.000	0.000
432	A	2251	HOH	0	0.007	0.001	20.151	-0.360	-0.360	0.000	0.000	0.000	0.000
433	A	2252	HOH	0	-0.002	-0.014	16.427	0.502	0.502	0.000	0.000	0.000	0.000
434	A	2253	HOH	0	-0.011	-0.010	24.579	0.076	0.076	0.000	0.000	0.000	0.000
435	A	2254	HOH	0	-0.072	-0.052	24.855	0.090	0.090	0.000	0.000	0.000	0.000
436	A	2255	HOH	0	-0.009	-0.013	18.479	0.281	0.281	0.000	0.000	0.000	0.000
437	A	2256	HOH	0	0.010	0.001	25.850	0.023	0.023	0.000	0.000	0.000	0.000
438	A	2259	HOH	0	0.028	0.016	26.487	-0.028	-0.028	0.000	0.000	0.000	0.000
439	A	2260	HOH	0	-0.036	-0.030	29.034	-0.084	-0.084	0.000	0.000	0.000	0.000
440	A	2261	HOH	0	-0.020	-0.021	31.612	0.077	0.077	0.000	0.000	0.000	0.000
441	A	2262	HOH	0	-0.032	-0.026	30.999	-0.092	-0.092	0.000	0.000	0.000	0.000
442	A	2263	HOH	0	-0.017	-0.021	8.584	-0.142	-0.142	0.000	0.000	0.000	0.000
443	A	2264	HOH	0	0.033	0.017	12.058	0.673	0.673	0.000	0.000	0.000	0.000
444	A	2265	HOH	0	0.001	-0.010	11.711	0.498	0.498	0.000	0.000	0.000	0.000
445	A	2266	HOH	0	-0.042	-0.050	9.887	0.484	0.484	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:VAL)