FMO DATABASE

FMODB ID: P5RZZ

Calculation Name: 2VQ2-A-Xray41

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 2VQ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JZ41

Base Structure: X-ray

Registration Date: 2019-02-15

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	408
LigandCharge	MG2=2,SO3=-2,SO4=-2,CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3235526.485015
FMO2-HF: Nuclear repulsion	3131618.085237
FMO2-HF: Total energy	-103908.399778
FMO2-MP2: Total energy	-104201.648338

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:31:ACE)

Summations of interaction energy for fragment #1(A:31:ACE)

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.
4.372	-6.824	23.597	-8.766	-3.634	-0.007

Interaction energy analysis for fragmet #1(A:31:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.039

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	33	ASN	0	-0.039	-0.014	3.836	-0.620	-0.335	-0.002	-0.210	-0.073	0.002
4	A	34	GLN	0	0.099	0.039	6.928	-0.318	-0.318	0.000	0.000	0.000	0.000
5	A	35	VAL	0	-0.027	-0.009	9.015	0.125	0.125	0.000	0.000	0.000	0.000
6	A	36	SER	0	-0.004	-0.002	7.978	0.040	0.040	0.000	0.000	0.000	0.000
7	A	37	ASN	0	0.058	0.027	5.513	0.205	0.205	0.000	0.000	0.000	0.000
8	A	38	ILE	0	0.010	0.009	9.275	0.175	0.175	0.000	0.000	0.000	0.000
9	A	39	LYS	1	0.816	0.918	12.871	0.424	0.424	0.000	0.000	0.000	0.000
10	A	40	THR	0	0.036	0.009	10.631	0.103	0.103	0.000	0.000	0.000	0.000
11	A	41	GLN	0	0.000	-0.002	12.101	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	42	LEU	0	-0.023	0.006	14.727	0.059	0.059	0.000	0.000	0.000	0.000
13	A	43	ALA	0	0.002	-0.010	15.717	0.044	0.044	0.000	0.000	0.000	0.000
14	A	44	MET	0	0.046	0.017	14.001	0.013	0.013	0.000	0.000	0.000	0.000
15	A	45	GLU	-1	-0.710	-0.794	17.550	-0.144	-0.144	0.000	0.000	0.000	0.000
16	A	46	TYR	0	-0.032	-0.022	20.526	0.032	0.032	0.000	0.000	0.000	0.000
17	A	47	MET	0	-0.034	-0.010	18.340	0.012	0.012	0.000	0.000	0.000	0.000
18	A	48	ARG	1	0.873	0.948	21.462	0.166	0.166	0.000	0.000	0.000	0.000
19	A	49	GLY	0	-0.005	0.006	23.113	0.015	0.015	0.000	0.000	0.000	0.000
20	A	50	GLN	0	0.001	0.020	25.100	0.016	0.016	0.000	0.000	0.000	0.000
21	A	51	ASP	-1	-0.735	-0.835	25.372	-0.103	-0.103	0.000	0.000	0.000	0.000
22	A	52	TYR	0	0.062	-0.014	22.933	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	53	ARG	1	0.927	0.963	23.882	0.083	0.083	0.000	0.000	0.000	0.000
24	A	54	GLN	0	0.015	0.022	23.920	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	55	ALA	0	0.006	0.013	20.096	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	56	THR	0	-0.037	-0.018	19.264	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	57	ALA	0	0.055	0.036	19.853	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	58	SER	0	0.023	0.015	18.219	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	59	ILE	0	0.029	0.027	13.024	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	60	GLU	-1	-0.775	-0.853	15.101	-0.128	-0.128	0.000	0.000	0.000	0.000
31	A	61	ASP	-1	-0.764	-0.854	16.748	-0.252	-0.252	0.000	0.000	0.000	0.000
32	A	62	ALA	0	-0.025	-0.022	12.085	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	63	LEU	0	0.010	0.002	11.026	-0.074	-0.074	0.000	0.000	0.000	0.000
34	A	64	LYS	1	0.924	0.988	13.239	0.223	0.223	0.000	0.000	0.000	0.000
35	A	65	SER	0	-0.037	-0.037	12.593	0.036	0.036	0.000	0.000	0.000	0.000
36	A	66	ASP	-1	-0.781	-0.887	6.546	-0.663	-0.663	0.000	0.000	0.000	0.000
37	A	67	PRO	0	0.054	0.045	9.843	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	68	LYS	1	0.955	0.990	7.065	-0.287	-0.287	0.000	0.000	0.000	0.000
39	A	69	ASN	0	0.057	0.022	5.672	0.402	0.402	0.000	0.000	0.000	0.000
40	A	70	GLU	-1	-0.725	-0.846	3.431	-0.084	1.027	0.037	-0.620	-0.528	-0.004
41	A	71	LEU	0	0.043	0.033	6.231	0.067	0.067	0.000	0.000	0.000	0.000
42	A	72	ALA	0	0.003	0.000	7.980	0.105	0.105	0.000	0.000	0.000	0.000
43	A	73	TRP	0	-0.018	-0.030	9.621	0.059	0.059	0.000	0.000	0.000	0.000
44	A	74	LEU	0	0.008	0.013	10.567	0.039	0.039	0.000	0.000	0.000	0.000
45	A	75	VAL	0	0.057	0.018	12.119	0.026	0.026	0.000	0.000	0.000	0.000
46	A	76	ARG	1	0.729	0.825	14.043	0.097	0.097	0.000	0.000	0.000	0.000
47	A	77	ALA	0	0.004	-0.009	15.226	0.019	0.019	0.000	0.000	0.000	0.000
48	A	78	GLU	-1	-0.847	-0.881	16.419	-0.124	-0.124	0.000	0.000	0.000	0.000
49	A	79	ILE	0	-0.009	-0.007	17.928	0.013	0.013	0.000	0.000	0.000	0.000
50	A	80	TYR	0	0.029	0.014	19.699	0.011	0.011	0.000	0.000	0.000	0.000
51	A	81	GLN	0	0.024	0.011	19.768	0.021	0.021	0.000	0.000	0.000	0.000
52	A	82	TYR	0	-0.013	0.025	22.438	0.010	0.010	0.000	0.000	0.000	0.000
53	A	83	LEU	0	-0.021	-0.017	24.239	0.005	0.005	0.000	0.000	0.000	0.000
54	A	84	LYS	1	0.810	0.910	25.783	0.030	0.030	0.000	0.000	0.000	0.000
55	A	85	VAL	0	0.013	0.023	24.667	0.003	0.003	0.000	0.000	0.000	0.000
56	A	86	ASN	0	0.041	0.007	24.088	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	87	ASP	-1	-0.750	-0.848	23.487	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	88	LYS	1	0.994	1.006	21.406	0.041	0.041	0.000	0.000	0.000	0.000
59	A	89	ALA	0	-0.010	0.012	19.527	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	90	GLN	0	-0.047	-0.041	18.626	0.017	0.017	0.000	0.000	0.000	0.000
61	A	91	GLU	-1	-0.673	-0.788	18.123	0.080	0.080	0.000	0.000	0.000	0.000
62	A	92	SER	0	-0.049	-0.028	15.360	0.007	0.007	0.000	0.000	0.000	0.000
63	A	93	PHE	0	0.025	0.005	14.044	0.013	0.013	0.000	0.000	0.000	0.000
64	A	94	ARG	1	0.837	0.919	14.363	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	95	GLN	0	0.035	0.021	12.621	0.083	0.083	0.000	0.000	0.000	0.000
66	A	96	ALA	0	0.029	0.025	9.912	0.077	0.077	0.000	0.000	0.000	0.000
67	A	97	LEU	0	-0.001	-0.011	9.765	0.121	0.121	0.000	0.000	0.000	0.000
68	A	98	SER	0	-0.109	-0.055	12.100	0.053	0.053	0.000	0.000	0.000	0.000
69	A	99	ILE	0	-0.054	-0.007	6.127	0.086	0.086	0.000	0.000	0.000	0.000
70	A	100	LYS	1	0.915	0.956	3.416	-3.747	-3.556	0.011	-0.068	-0.133	0.000
71	A	101	PRO	0	0.032	0.021	8.332	-0.127	-0.127	0.000	0.000	0.000	0.000
72	A	102	ASP	-1	-0.923	-0.973	10.891	0.369	0.369	0.000	0.000	0.000	0.000
73	A	103	SER	0	-0.052	-0.013	8.261	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	104	ALA	0	0.048	0.029	10.188	-0.067	-0.067	0.000	0.000	0.000	0.000
75	A	105	GLU	-1	-0.854	-0.938	11.172	-0.131	-0.131	0.000	0.000	0.000	0.000
76	A	106	ILE	0	-0.027	-0.011	8.166	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	107	ASN	0	-0.071	-0.058	12.383	-0.048	-0.048	0.000	0.000	0.000	0.000
78	A	108	ASN	0	0.066	0.030	15.281	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	109	ASN	0	-0.004	0.006	15.101	0.002	0.002	0.000	0.000	0.000	0.000
80	A	110	TYR	0	0.028	0.038	16.310	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	111	GLY	0	0.070	0.032	17.919	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	112	TRP	0	0.004	-0.002	20.277	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	113	PHE	0	-0.060	-0.009	20.450	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	114	LEU	0	0.001	-0.006	21.813	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	150	CYS	0	-0.026	-0.014	23.877	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	116	GLY	0	0.035	0.023	25.464	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	117	ARG	1	0.792	0.896	24.631	0.021	0.021	0.000	0.000	0.000	0.000
88	A	118	LEU	0	-0.031	-0.001	23.874	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	119	ASN	0	0.015	0.039	27.589	0.003	0.003	0.000	0.000	0.000	0.000
90	A	120	ARG	1	0.829	0.888	25.218	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	121	PRO	0	0.035	0.016	27.207	0.006	0.006	0.000	0.000	0.000	0.000
92	A	122	ALA	0	0.054	0.052	27.878	0.005	0.005	0.000	0.000	0.000	0.000
93	A	123	GLU	-1	-0.728	-0.814	25.264	0.071	0.071	0.000	0.000	0.000	0.000
94	A	124	SER	0	-0.039	-0.019	23.300	0.009	0.009	0.000	0.000	0.000	0.000
95	A	125	MET	0	0.000	0.010	22.885	0.005	0.005	0.000	0.000	0.000	0.000
96	A	126	ALA	0	0.060	0.035	22.630	0.004	0.004	0.000	0.000	0.000	0.000
97	A	127	TYR	0	-0.055	-0.018	17.526	0.009	0.009	0.000	0.000	0.000	0.000
98	A	128	PHE	0	0.022	-0.004	18.682	0.008	0.008	0.000	0.000	0.000	0.000
99	A	129	ASP	-1	-0.722	-0.803	20.396	0.084	0.084	0.000	0.000	0.000	0.000
100	A	130	LYS	1	0.944	0.996	15.008	-0.269	-0.269	0.000	0.000	0.000	0.000
101	A	131	ALA	0	-0.022	-0.008	15.905	0.023	0.023	0.000	0.000	0.000	0.000
102	A	132	LEU	0	-0.052	-0.018	16.961	0.002	0.002	0.000	0.000	0.000	0.000
103	A	133	ALA	0	0.051	0.048	18.550	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	134	ASP	-1	-0.726	-0.819	13.003	0.263	0.263	0.000	0.000	0.000	0.000
105	A	135	PRO	0	0.007	0.005	16.544	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	136	THR	0	-0.063	-0.051	13.641	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	137	TYR	0	0.009	0.017	14.186	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	138	PRO	0	0.029	0.020	13.905	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	139	THR	0	0.016	0.010	16.936	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	140	PRO	0	0.048	0.012	19.166	0.001	0.001	0.000	0.000	0.000	0.000
111	A	141	TYR	0	0.051	0.019	21.242	0.001	0.001	0.000	0.000	0.000	0.000
112	A	142	ILE	0	0.002	0.026	20.085	0.000	0.000	0.000	0.000	0.000	0.000
113	A	143	ALA	0	0.039	0.026	19.863	0.002	0.002	0.000	0.000	0.000	0.000
114	A	144	ASN	0	0.016	0.006	21.800	0.006	0.006	0.000	0.000	0.000	0.000
115	A	145	LEU	0	0.013	0.013	25.275	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	146	ASN	0	-0.001	0.011	21.360	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	147	LYS	1	0.806	0.906	24.390	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	148	GLY	0	0.023	0.016	26.785	0.000	0.000	0.000	0.000	0.000	0.000
119	A	149	ILE	0	-0.022	-0.008	27.558	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	151	SER	0	0.069	0.041	29.375	0.002	0.002	0.000	0.000	0.000	0.000
121	A	152	ALA	0	-0.023	-0.011	31.875	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	153	LYS	1	0.786	0.895	29.598	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	154	GLN	0	-0.038	-0.023	30.719	0.001	0.001	0.000	0.000	0.000	0.000
124	A	155	GLY	0	-0.009	0.011	35.278	0.001	0.001	0.000	0.000	0.000	0.000
125	A	156	GLN	0	0.091	0.094	32.979	0.000	0.000	0.000	0.000	0.000	0.000
126	A	157	PHE	0	0.006	-0.024	35.580	0.000	0.000	0.000	0.000	0.000	0.000
127	A	158	GLY	0	0.030	0.026	37.435	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	159	LEU	0	0.040	0.024	32.398	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	160	ALA	0	-0.035	-0.015	32.592	0.000	0.000	0.000	0.000	0.000	0.000
130	A	161	GLU	-1	-0.859	-0.936	33.029	0.013	0.013	0.000	0.000	0.000	0.000
131	A	162	ALA	0	-0.016	0.004	33.333	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	163	TYR	0	0.019	-0.026	28.587	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	164	LEU	0	0.018	0.006	29.382	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	165	LYS	1	0.861	0.926	31.198	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	166	ARG	1	0.837	0.906	28.093	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	167	SER	0	-0.068	-0.032	26.425	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	168	LEU	0	-0.003	-0.006	28.012	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	169	ALA	0	-0.045	-0.008	29.935	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	170	ALA	0	-0.017	0.007	25.151	0.000	0.000	0.000	0.000	0.000	0.000
140	A	171	GLN	0	0.011	0.026	25.411	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	172	PRO	0	0.021	0.007	27.904	0.000	0.000	0.000	0.000	0.000	0.000
142	A	173	GLN	0	0.007	-0.008	31.673	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	174	PHE	0	0.083	0.046	25.808	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	175	PRO	0	0.034	0.014	30.297	0.004	0.004	0.000	0.000	0.000	0.000
145	A	176	PRO	0	0.017	0.008	28.260	0.003	0.003	0.000	0.000	0.000	0.000
146	A	177	ALA	0	0.057	0.031	29.770	0.004	0.004	0.000	0.000	0.000	0.000
147	A	178	PHE	0	0.012	0.008	31.479	0.003	0.003	0.000	0.000	0.000	0.000
148	A	179	LYS	1	0.820	0.904	34.233	0.019	0.019	0.000	0.000	0.000	0.000
149	A	180	GLU	-1	-0.791	-0.881	31.041	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	181	LEU	0	-0.017	0.023	34.314	0.003	0.003	0.000	0.000	0.000	0.000
151	A	182	ALA	0	0.018	0.008	36.349	0.001	0.001	0.000	0.000	0.000	0.000
152	A	183	ARG	1	0.901	0.940	35.137	0.003	0.003	0.000	0.000	0.000	0.000
153	A	184	THR	0	-0.014	-0.022	35.507	0.002	0.002	0.000	0.000	0.000	0.000
154	A	185	LYS	1	0.797	0.905	38.068	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	186	MET	0	0.013	0.016	41.118	0.000	0.000	0.000	0.000	0.000	0.000
156	A	187	LEU	0	-0.036	0.003	38.435	0.001	0.001	0.000	0.000	0.000	0.000
157	A	188	ALA	0	0.085	0.052	40.799	0.001	0.001	0.000	0.000	0.000	0.000
158	A	189	GLY	0	0.220	0.225	42.648	0.001	0.001	0.000	0.000	0.000	0.000
159	A	190	GLN	0	0.109	0.016	43.110	0.000	0.000	0.000	0.000	0.000	0.000
160	A	191	LEU	0	0.073	0.012	45.006	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	192	GLY	0	0.068	0.041	47.126	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	193	ASP	-1	-0.815	-0.918	42.693	0.007	0.007	0.000	0.000	0.000	0.000
163	A	194	ALA	0	-0.038	-0.028	42.322	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	195	ASP	-1	-0.809	-0.897	43.042	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	196	TYR	0	-0.006	0.005	41.627	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	197	TYR	0	0.021	-0.032	38.835	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	198	PHE	0	0.031	0.029	39.988	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	199	LYS	1	0.924	0.965	41.785	0.004	0.004	0.000	0.000	0.000	0.000
169	A	200	LYS	1	0.896	0.967	39.177	0.003	0.003	0.000	0.000	0.000	0.000
170	A	201	TYR	0	-0.014	-0.030	35.010	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	202	GLN	0	0.011	0.003	38.644	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	203	SER	0	-0.021	-0.005	41.440	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	204	ARG	1	0.868	0.943	31.490	0.028	0.028	0.000	0.000	0.000	0.000
174	A	205	VAL	0	0.000	0.003	35.399	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	206	GLU	-1	-0.863	-0.873	37.790	-0.031	-0.031	0.000	0.000	0.000	0.000
176	A	207	VAL	0	-0.027	-0.020	40.420	0.002	0.002	0.000	0.000	0.000	0.000
177	A	208	LEU	0	-0.036	-0.016	40.327	0.000	0.000	0.000	0.000	0.000	0.000
178	A	209	GLN	0	0.056	0.084	38.254	0.000	0.000	0.000	0.000	0.000	0.000
179	A	210	ALA	0	0.074	0.031	41.422	0.002	0.002	0.000	0.000	0.000	0.000
180	A	211	ASP	-1	-0.760	-0.851	38.204	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	212	ASP	-1	-0.756	-0.849	38.538	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	213	LEU	0	0.011	0.000	41.195	0.002	0.002	0.000	0.000	0.000	0.000
183	A	214	LEU	0	0.007	0.018	43.358	0.002	0.002	0.000	0.000	0.000	0.000
184	A	215	LEU	0	-0.040	-0.018	39.362	0.002	0.002	0.000	0.000	0.000	0.000
185	A	216	GLY	0	0.041	0.014	43.333	0.002	0.002	0.000	0.000	0.000	0.000
186	A	217	TRP	0	-0.001	-0.009	45.680	0.002	0.002	0.000	0.000	0.000	0.000
187	A	218	LYS	1	0.953	0.977	43.146	0.005	0.005	0.000	0.000	0.000	0.000
188	A	219	ILE	0	0.009	0.013	43.000	0.002	0.002	0.000	0.000	0.000	0.000
189	A	220	ALA	0	0.034	0.022	47.472	0.001	0.001	0.000	0.000	0.000	0.000
190	A	221	LYS	1	0.865	0.927	50.778	0.004	0.004	0.000	0.000	0.000	0.000
191	A	222	ALA	0	0.009	0.022	49.278	0.001	0.001	0.000	0.000	0.000	0.000
192	A	223	LEU	0	0.006	0.011	49.353	0.001	0.001	0.000	0.000	0.000	0.000
193	A	224	GLY	0	-0.005	0.025	52.735	0.000	0.000	0.000	0.000	0.000	0.000
194	A	225	ASN	0	0.027	0.035	54.042	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	226	ALA	0	0.062	0.022	55.193	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	227	GLN	0	0.002	0.003	57.037	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	228	ALA	0	0.046	0.029	52.416	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	229	ALA	0	0.011	-0.003	52.247	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	230	TYR	0	-0.010	-0.004	53.082	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	231	GLU	-1	-0.839	-0.896	53.025	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	232	TYR	0	0.023	0.012	46.862	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	233	GLU	-1	-0.798	-0.869	50.443	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	234	ALA	0	-0.010	0.003	52.695	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	235	GLN	0	-0.018	-0.018	48.525	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	236	LEU	0	-0.010	-0.003	46.235	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	237	GLN	0	-0.007	0.020	49.770	0.000	0.000	0.000	0.000	0.000	0.000
207	A	238	ALA	0	-0.002	0.001	52.492	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	239	ASN	0	-0.017	-0.010	47.644	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	240	PHE	0	-0.034	-0.017	43.396	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	241	PRO	0	0.078	0.055	48.145	0.001	0.001	0.000	0.000	0.000	0.000
211	A	242	TYR	0	0.006	0.005	48.869	0.001	0.001	0.000	0.000	0.000	0.000
212	A	243	SER	0	-0.018	0.004	45.446	0.000	0.000	0.000	0.000	0.000	0.000
213	A	244	GLU	-1	-0.885	-0.942	42.896	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	245	GLU	-1	-0.755	-0.879	41.985	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	246	LEU	0	-0.019	-0.001	46.400	0.001	0.001	0.000	0.000	0.000	0.000
216	A	247	GLN	0	0.024	-0.001	49.576	0.002	0.002	0.000	0.000	0.000	0.000
217	A	248	THR	0	-0.050	0.005	46.625	0.001	0.001	0.000	0.000	0.000	0.000
218	A	249	VAL	0	-0.033	-0.021	49.422	0.001	0.001	0.000	0.000	0.000	0.000
219	A	250	LEU	0	-0.066	-0.030	51.841	0.001	0.001	0.000	0.000	0.000	0.000
220	A	251	THR	0	-0.083	-0.058	52.823	0.001	0.001	0.000	0.000	0.000	0.000
221	A	252	NME	0	-0.027	0.001	52.972	0.001	0.001	0.000	0.000	0.000	0.000
222	A	1252	SO4	-2	-1.724	-1.833	28.643	0.116	0.116	0.000	0.000	0.000	0.000
223	A	1253	GOL	0	-0.081	-0.065	24.698	0.004	0.004	0.000	0.000	0.000	0.000
224	A	1254	CL-	-1	-0.860	-0.905	20.938	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	1255	CL-	-1	-0.864	-0.874	29.491	-0.032	-0.032	0.000	0.000	0.000	0.000
226	A	1256	CL-	-1	-0.883	-0.919	47.715	0.007	0.007	0.000	0.000	0.000	0.000
227	A	1257	SO3	-2	-1.782	-1.885	36.997	0.061	0.061	0.000	0.000	0.000	0.000
228	A	1258	MG2	2	1.325	1.659	47.562	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	2003	HOH	0	0.035	0.023	8.253	-0.059	-0.059	0.000	0.000	0.000	0.000
230	A	2004	HOH	0	-0.044	-0.048	3.275	0.500	1.047	0.003	-0.262	-0.287	-0.001
231	A	2006	HOH	0	-0.041	-0.024	17.549	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	2008	HOH	0	-0.029	-0.021	19.222	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	2009	HOH	0	-0.028	-0.013	25.825	0.004	0.004	0.000	0.000	0.000	0.000
234	A	2010	HOH	0	-0.013	-0.009	20.427	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	2012	HOH	0	-0.006	-0.001	22.509	0.000	0.000	0.000	0.000	0.000	0.000
236	A	2013	HOH	0	-0.023	-0.026	25.855	0.004	0.004	0.000	0.000	0.000	0.000
237	A	2014	HOH	0	-0.028	-0.022	24.030	0.001	0.001	0.000	0.000	0.000	0.000
238	A	2015	HOH	0	-0.044	-0.029	25.598	0.001	0.001	0.000	0.000	0.000	0.000
239	A	2017	HOH	0	-0.043	-0.032	29.154	0.001	0.001	0.000	0.000	0.000	0.000
240	A	2019	HOH	0	0.009	0.003	27.963	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	2022	HOH	0	-0.010	-0.002	28.406	0.002	0.002	0.000	0.000	0.000	0.000
242	A	2024	HOH	0	-0.034	-0.025	28.404	0.002	0.002	0.000	0.000	0.000	0.000
243	A	2029	HOH	0	-0.036	-0.026	24.963	0.003	0.003	0.000	0.000	0.000	0.000
244	A	2030	HOH	0	-0.007	-0.002	29.174	0.001	0.001	0.000	0.000	0.000	0.000
245	A	2031	HOH	0	0.019	0.013	28.396	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	2036	HOH	0	-0.007	-0.013	24.794	0.004	0.004	0.000	0.000	0.000	0.000
247	A	2038	HOH	0	-0.041	-0.031	20.767	0.008	0.008	0.000	0.000	0.000	0.000
248	A	2039	HOH	0	-0.017	-0.009	20.416	0.010	0.010	0.000	0.000	0.000	0.000
249	A	2040	HOH	0	-0.030	-0.041	16.860	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	2045	HOH	0	-0.055	-0.041	17.948	0.008	0.008	0.000	0.000	0.000	0.000
251	A	2046	HOH	0	-0.054	-0.038	17.263	0.007	0.007	0.000	0.000	0.000	0.000
252	A	2050	HOH	0	0.006	-0.001	18.629	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	2051	HOH	0	-0.051	-0.042	16.034	0.008	0.008	0.000	0.000	0.000	0.000
254	A	2056	HOH	0	-0.038	-0.028	15.146	0.011	0.011	0.000	0.000	0.000	0.000
255	A	2057	HOH	0	-0.040	-0.020	13.651	0.011	0.011	0.000	0.000	0.000	0.000
256	A	2059	HOH	0	0.027	0.023	15.099	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	2062	HOH	0	-0.037	-0.029	8.717	0.052	0.052	0.000	0.000	0.000	0.000
258	A	2063	HOH	0	-0.055	-0.034	12.214	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	2065	HOH	0	-0.071	-0.055	3.570	-0.464	-0.242	0.005	-0.168	-0.059	0.001
260	A	2068	HOH	0	-0.056	-0.004	1.567	6.195	-4.704	18.187	-5.892	-1.396	0.013
261	A	2069	HOH	0	-0.050	-0.039	4.333	0.027	0.041	-0.001	-0.002	-0.012	0.000
262	A	2070	HOH	0	-0.033	-0.032	2.342	1.534	-1.133	5.357	-1.544	-1.146	-0.018
263	A	2079	HOH	0	-0.021	-0.014	21.237	0.005	0.005	0.000	0.000	0.000	0.000
264	A	2080	HOH	0	-0.011	-0.030	17.066	0.000	0.000	0.000	0.000	0.000	0.000
265	A	2081	HOH	0	-0.055	-0.048	17.921	0.000	0.000	0.000	0.000	0.000	0.000
266	A	2083	HOH	0	-0.006	-0.017	14.545	0.007	0.007	0.000	0.000	0.000	0.000
267	A	2086	HOH	0	-0.024	-0.025	24.137	0.004	0.004	0.000	0.000	0.000	0.000
268	A	2087	HOH	0	-0.005	-0.006	19.181	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	2088	HOH	0	-0.029	-0.027	27.251	0.002	0.002	0.000	0.000	0.000	0.000
270	A	2090	HOH	0	-0.016	-0.025	29.867	0.002	0.002	0.000	0.000	0.000	0.000
271	A	2091	HOH	0	0.041	0.027	31.984	0.001	0.001	0.000	0.000	0.000	0.000
272	A	2092	HOH	0	0.043	0.030	30.684	0.000	0.000	0.000	0.000	0.000	0.000
273	A	2096	HOH	0	0.004	-0.017	24.545	0.000	0.000	0.000	0.000	0.000	0.000
274	A	2101	HOH	0	-0.061	-0.043	22.490	0.000	0.000	0.000	0.000	0.000	0.000
275	A	2104	HOH	0	-0.040	-0.030	25.266	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	2105	HOH	0	0.019	0.007	26.091	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	2106	HOH	0	-0.035	-0.031	26.848	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	2112	HOH	0	0.058	0.040	26.658	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	2117	HOH	0	0.008	-0.006	20.774	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	2118	HOH	0	-0.035	-0.027	18.212	0.001	0.001	0.000	0.000	0.000	0.000
281	A	2119	HOH	0	-0.047	-0.032	19.566	0.006	0.006	0.000	0.000	0.000	0.000
282	A	2122	HOH	0	-0.044	-0.029	15.385	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	2127	HOH	0	-0.033	-0.019	6.509	0.183	0.183	0.000	0.000	0.000	0.000
284	A	2132	HOH	0	0.041	0.019	9.345	0.037	0.037	0.000	0.000	0.000	0.000
285	A	2136	HOH	0	0.046	0.027	7.340	0.038	0.038	0.000	0.000	0.000	0.000
286	A	2140	HOH	0	0.013	0.015	10.493	0.000	0.000	0.000	0.000	0.000	0.000
287	A	2149	HOH	0	-0.035	-0.029	15.679	0.002	0.002	0.000	0.000	0.000	0.000
288	A	2150	HOH	0	0.027	0.029	15.179	0.015	0.015	0.000	0.000	0.000	0.000
289	A	2154	HOH	0	-0.047	-0.046	21.726	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	2156	HOH	0	-0.013	-0.011	23.894	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	2158	HOH	0	-0.023	-0.023	29.846	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	2160	HOH	0	-0.022	-0.023	29.598	0.001	0.001	0.000	0.000	0.000	0.000
293	A	2161	HOH	0	-0.004	0.004	31.974	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	2162	HOH	0	-0.026	-0.021	31.916	0.002	0.002	0.000	0.000	0.000	0.000
295	A	2163	HOH	0	-0.006	-0.004	33.561	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	2164	HOH	0	-0.026	-0.020	33.484	0.001	0.001	0.000	0.000	0.000	0.000
297	A	2166	HOH	0	-0.009	-0.005	27.744	0.003	0.003	0.000	0.000	0.000	0.000
298	A	2168	HOH	0	0.003	0.001	30.997	0.000	0.000	0.000	0.000	0.000	0.000
299	A	2169	HOH	0	-0.030	-0.023	28.738	0.002	0.002	0.000	0.000	0.000	0.000
300	A	2170	HOH	0	0.002	-0.003	26.034	0.003	0.003	0.000	0.000	0.000	0.000
301	A	2171	HOH	0	0.028	0.012	29.024	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	2172	HOH	0	-0.034	-0.023	27.500	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	2173	HOH	0	-0.041	-0.031	29.578	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	2174	HOH	0	-0.006	-0.012	23.736	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	2175	HOH	0	-0.015	-0.009	24.762	0.003	0.003	0.000	0.000	0.000	0.000
306	A	2176	HOH	0	-0.037	-0.028	21.176	0.006	0.006	0.000	0.000	0.000	0.000
307	A	2177	HOH	0	0.037	0.026	18.168	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	2178	HOH	0	-0.020	-0.023	21.783	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	2179	HOH	0	-0.066	-0.054	21.880	0.002	0.002	0.000	0.000	0.000	0.000
310	A	2180	HOH	0	-0.038	-0.038	25.330	0.003	0.003	0.000	0.000	0.000	0.000
311	A	2182	HOH	0	-0.028	-0.040	26.598	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	2183	HOH	0	-0.006	0.006	24.679	0.002	0.002	0.000	0.000	0.000	0.000
313	A	2184	HOH	0	-0.035	-0.022	13.862	0.005	0.005	0.000	0.000	0.000	0.000
314	A	2185	HOH	0	-0.059	-0.045	20.392	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	2187	HOH	0	-0.033	-0.021	21.070	0.003	0.003	0.000	0.000	0.000	0.000
316	A	2188	HOH	0	-0.036	-0.022	20.126	0.002	0.002	0.000	0.000	0.000	0.000
317	A	2189	HOH	0	-0.015	-0.011	18.374	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	2190	HOH	0	-0.010	-0.010	10.663	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	2191	HOH	0	-0.019	-0.015	12.035	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	2192	HOH	0	-0.038	-0.029	15.848	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	2193	HOH	0	-0.028	-0.027	16.077	0.007	0.007	0.000	0.000	0.000	0.000
322	A	2194	HOH	0	-0.038	-0.021	19.419	0.000	0.000	0.000	0.000	0.000	0.000
323	A	2196	HOH	0	0.009	0.002	25.143	0.001	0.001	0.000	0.000	0.000	0.000
324	A	2197	HOH	0	0.017	0.005	25.742	0.000	0.000	0.000	0.000	0.000	0.000
325	A	2200	HOH	0	-0.035	-0.034	23.307	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	2201	HOH	0	-0.020	-0.012	32.769	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	2202	HOH	0	0.011	0.012	34.281	0.001	0.001	0.000	0.000	0.000	0.000
328	A	2204	HOH	0	-0.005	-0.011	32.459	0.000	0.000	0.000	0.000	0.000	0.000
329	A	2205	HOH	0	-0.041	-0.030	36.265	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	2207	HOH	0	-0.039	-0.024	40.873	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	2209	HOH	0	-0.011	-0.044	30.255	0.000	0.000	0.000	0.000	0.000	0.000
332	A	2210	HOH	0	0.001	-0.008	38.625	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	2212	HOH	0	-0.059	-0.040	37.360	0.000	0.000	0.000	0.000	0.000	0.000
334	A	2213	HOH	0	-0.030	-0.025	33.190	0.000	0.000	0.000	0.000	0.000	0.000
335	A	2214	HOH	0	-0.035	-0.027	29.094	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	2215	HOH	0	-0.036	-0.024	33.273	0.000	0.000	0.000	0.000	0.000	0.000
337	A	2216	HOH	0	0.030	0.019	34.304	0.000	0.000	0.000	0.000	0.000	0.000
338	A	2217	HOH	0	-0.017	-0.018	32.672	0.000	0.000	0.000	0.000	0.000	0.000
339	A	2218	HOH	0	-0.052	-0.040	27.709	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	2219	HOH	0	-0.009	-0.002	26.066	0.003	0.003	0.000	0.000	0.000	0.000
341	A	2220	HOH	0	-0.034	-0.019	23.854	0.001	0.001	0.000	0.000	0.000	0.000
342	A	2222	HOH	0	-0.040	-0.067	31.113	0.000	0.000	0.000	0.000	0.000	0.000
343	A	2223	HOH	0	-0.019	-0.030	29.291	0.000	0.000	0.000	0.000	0.000	0.000
344	A	2225	HOH	0	0.031	0.016	34.419	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	2228	HOH	0	0.029	0.019	33.257	0.001	0.001	0.000	0.000	0.000	0.000
346	A	2229	HOH	0	-0.050	-0.045	31.259	0.001	0.001	0.000	0.000	0.000	0.000
347	A	2230	HOH	0	-0.033	-0.018	31.867	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	2231	HOH	0	-0.015	-0.012	33.508	0.001	0.001	0.000	0.000	0.000	0.000
349	A	2232	HOH	0	0.031	0.022	36.831	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	2233	HOH	0	-0.048	-0.033	38.299	0.001	0.001	0.000	0.000	0.000	0.000
351	A	2234	HOH	0	-0.047	-0.034	45.686	0.000	0.000	0.000	0.000	0.000	0.000
352	A	2235	HOH	0	-0.036	-0.031	43.950	0.000	0.000	0.000	0.000	0.000	0.000
353	A	2236	HOH	0	-0.032	-0.018	43.946	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2237	HOH	0	-0.007	-0.018	48.940	0.000	0.000	0.000	0.000	0.000	0.000
355	A	2240	HOH	0	0.131	0.016	46.856	0.000	0.000	0.000	0.000	0.000	0.000
356	A	2241	HOH	0	-0.036	-0.020	47.930	0.000	0.000	0.000	0.000	0.000	0.000
357	A	2243	HOH	0	-0.028	-0.022	47.632	0.000	0.000	0.000	0.000	0.000	0.000
358	A	2245	HOH	0	-0.044	-0.024	50.402	0.000	0.000	0.000	0.000	0.000	0.000
359	A	2246	HOH	0	-0.024	-0.019	43.934	0.000	0.000	0.000	0.000	0.000	0.000
360	A	2247	HOH	0	0.040	0.033	39.528	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2248	HOH	0	-0.017	-0.008	44.543	0.000	0.000	0.000	0.000	0.000	0.000
362	A	2250	HOH	0	-0.034	-0.025	38.800	0.001	0.001	0.000	0.000	0.000	0.000
363	A	2252	HOH	0	-0.032	-0.035	41.891	0.001	0.001	0.000	0.000	0.000	0.000
364	A	2255	HOH	0	-0.026	-0.014	39.688	0.000	0.000	0.000	0.000	0.000	0.000
365	A	2256	HOH	0	-0.042	-0.017	36.963	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	2258	HOH	0	-0.048	-0.030	37.126	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	2259	HOH	0	-0.042	-0.033	38.004	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	2260	HOH	0	-0.054	-0.042	39.070	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	2261	HOH	0	-0.011	-0.010	37.531	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	2262	HOH	0	-0.037	-0.028	44.802	0.000	0.000	0.000	0.000	0.000	0.000
371	A	2263	HOH	0	0.036	0.022	45.298	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	2264	HOH	0	0.000	-0.024	40.864	0.001	0.001	0.000	0.000	0.000	0.000
373	A	2265	HOH	0	-0.021	-0.047	41.828	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	2266	HOH	0	-0.001	-0.009	41.262	0.001	0.001	0.000	0.000	0.000	0.000
375	A	2268	HOH	0	-0.080	-0.072	40.409	0.001	0.001	0.000	0.000	0.000	0.000
376	A	2271	HOH	0	-0.021	-0.009	36.498	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	2272	HOH	0	-0.038	-0.029	48.976	0.000	0.000	0.000	0.000	0.000	0.000
378	A	2273	HOH	0	-0.001	-0.010	57.107	0.000	0.000	0.000	0.000	0.000	0.000
379	A	2274	HOH	0	0.020	0.018	55.714	0.000	0.000	0.000	0.000	0.000	0.000
380	A	2276	HOH	0	-0.034	-0.026	55.081	0.000	0.000	0.000	0.000	0.000	0.000
381	A	2277	HOH	0	-0.041	-0.026	52.567	0.000	0.000	0.000	0.000	0.000	0.000
382	A	2278	HOH	0	-0.042	-0.021	54.285	0.000	0.000	0.000	0.000	0.000	0.000
383	A	2279	HOH	0	-0.032	-0.027	55.245	0.000	0.000	0.000	0.000	0.000	0.000
384	A	2281	HOH	0	-0.041	-0.026	58.797	0.000	0.000	0.000	0.000	0.000	0.000
385	A	2282	HOH	0	-0.012	-0.006	59.314	0.000	0.000	0.000	0.000	0.000	0.000
386	A	2283	HOH	0	-0.018	-0.026	56.676	0.000	0.000	0.000	0.000	0.000	0.000
387	A	2284	HOH	0	0.017	0.013	56.948	0.000	0.000	0.000	0.000	0.000	0.000
388	A	2287	HOH	0	-0.039	-0.026	54.334	0.000	0.000	0.000	0.000	0.000	0.000
389	A	2289	HOH	0	-0.061	-0.047	51.573	0.000	0.000	0.000	0.000	0.000	0.000
390	A	2290	HOH	0	-0.031	-0.020	53.361	0.000	0.000	0.000	0.000	0.000	0.000
391	A	2291	HOH	0	-0.009	-0.023	55.099	0.000	0.000	0.000	0.000	0.000	0.000
392	A	2292	HOH	0	-0.072	-0.052	57.175	0.000	0.000	0.000	0.000	0.000	0.000
393	A	2295	HOH	0	-0.027	-0.023	55.084	0.000	0.000	0.000	0.000	0.000	0.000
394	A	2296	HOH	0	0.050	0.029	48.502	0.000	0.000	0.000	0.000	0.000	0.000
395	A	2298	HOH	0	-0.002	-0.003	57.075	0.000	0.000	0.000	0.000	0.000	0.000
396	A	2299	HOH	0	0.013	-0.001	55.903	0.000	0.000	0.000	0.000	0.000	0.000
397	A	2300	HOH	0	-0.043	-0.027	53.696	0.000	0.000	0.000	0.000	0.000	0.000
398	A	2304	HOH	0	-0.023	-0.017	53.577	0.000	0.000	0.000	0.000	0.000	0.000
399	A	2305	HOH	0	-0.025	-0.017	50.005	0.000	0.000	0.000	0.000	0.000	0.000
400	A	2306	HOH	0	-0.041	-0.027	46.397	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2308	HOH	0	-0.013	-0.008	47.250	0.000	0.000	0.000	0.000	0.000	0.000
402	A	2309	HOH	0	-0.073	-0.046	41.510	0.000	0.000	0.000	0.000	0.000	0.000
403	A	2310	HOH	0	-0.026	-0.017	39.344	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	2311	HOH	0	-0.026	-0.020	52.843	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2312	HOH	0	0.004	0.010	55.837	0.000	0.000	0.000	0.000	0.000	0.000
406	A	2313	HOH	0	0.038	0.016	43.983	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2315	HOH	0	-0.027	-0.012	51.563	0.000	0.000	0.000	0.000	0.000	0.000
408	A	2320	HOH	0	-0.011	-0.019	27.682	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:ACE)