FMO DATABASE

FMODB ID: XQK8Y

Calculation Name: 2WNK-A-Xray42

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WNK

Chain ID: A

ChEMBL ID:

UniProt ID: Q6RUA7

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	411
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2885783.81003
FMO2-HF: Nuclear repulsion	2786264.460543
FMO2-HF: Total energy	-99519.349487
FMO2-MP2: Total energy	-99797.486168

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:3:ACE)

Summations of interaction energy for fragment #1(A:3: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.
-0.807	1.593	0.394	-1.439	-1.356	-0.008

Interaction energy analysis for fragmet #1(A:3:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.004

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	5	SER	0	0.012	-0.001	3.840	-0.062	1.503	-0.014	-0.778	-0.772	-0.002
4	A	121	CYS	0	-0.041	0.002	5.160	0.209	0.282	-0.002	-0.003	-0.068	0.000
5	A	7	GLU	-1	-0.831	-0.866	6.389	0.750	0.750	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.043	-0.030	7.797	0.098	0.098	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.841	-0.926	10.111	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.016	0.016	13.558	0.040	0.040	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.037	-0.018	10.204	0.029	0.029	0.000	0.000	0.000	0.000
10	A	12	SER	0	0.035	0.007	9.741	-0.058	-0.058	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.043	0.003	4.526	0.052	0.129	-0.001	-0.013	-0.064	0.000
12	A	14	SER	0	-0.043	-0.028	6.723	0.048	0.048	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.008	-0.006	6.007	-0.227	-0.227	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.024	-0.017	9.603	0.150	0.150	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.035	-0.009	12.681	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.789	-0.895	14.774	-0.132	-0.132	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.844	0.912	17.349	0.173	0.173	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.023	0.009	19.339	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.055	0.018	21.082	0.009	0.009	0.000	0.000	0.000	0.000
20	A	22	HIS	0	-0.042	0.034	15.552	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.005	-0.006	13.603	0.012	0.012	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.028	-0.002	9.940	-0.047	-0.047	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.878	0.930	9.806	0.601	0.601	0.000	0.000	0.000	0.000
24	A	26	PHE	0	0.023	0.004	7.839	-0.403	-0.403	0.000	0.000	0.000	0.000
25	A	27	ASN	0	0.006	0.010	8.055	0.259	0.259	0.000	0.000	0.000	0.000
26	A	100	CYS	0	-0.044	0.018	9.084	-0.111	-0.111	0.000	0.000	0.000	0.000
27	A	29	PRO	0	0.062	0.043	9.673	0.038	0.038	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.007	-0.008	12.006	0.021	0.021	0.000	0.000	0.000	0.000
29	A	31	THR	0	0.013	0.003	14.086	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.004	0.060	12.230	0.014	0.014	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.801	-0.896	14.741	-0.161	-0.161	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.786	-0.830	16.325	-0.147	-0.147	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.041	-0.040	15.416	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.921	0.999	17.261	0.137	0.137	0.000	0.000	0.000	0.000
35	A	37	PRO	0	0.025	-0.033	17.991	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.058	0.038	20.714	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	39	TYR	0	0.027	0.011	20.149	0.004	0.004	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.909	-0.915	22.086	-0.095	-0.095	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.008	0.022	23.776	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.029	0.008	24.815	0.013	0.013	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.878	-0.955	26.183	-0.109	-0.109	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.052	0.038	28.187	0.005	0.005	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.023	-0.009	21.411	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.926	0.980	23.299	0.113	0.113	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.018	0.000	19.485	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	53	CYS	0	-0.075	-0.024	18.729	0.022	0.022	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.006	0.010	19.854	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	50	THR	0	0.016	0.001	20.579	0.005	0.005	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.027	0.016	16.077	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.748	-0.871	17.003	-0.075	-0.075	0.000	0.000	0.000	0.000
51	A	54	SER	0	-0.011	0.010	21.242	0.005	0.005	0.000	0.000	0.000	0.000
52	A	55	ASN	0	-0.026	-0.007	23.776	0.010	0.010	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.873	-0.952	23.129	-0.123	-0.123	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.018	-0.012	24.199	0.012	0.012	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.034	0.026	24.658	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	59	LEU	0	0.008	-0.004	20.796	0.001	0.001	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.775	0.887	24.128	0.145	0.145	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.839	-0.912	27.101	-0.088	-0.088	0.000	0.000	0.000	0.000
59	A	62	VAL	0	-0.099	-0.043	22.636	0.007	0.007	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.008	-0.006	19.631	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.977	0.996	24.261	0.096	0.096	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.006	0.000	25.641	0.005	0.005	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.047	0.031	20.904	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	67	SER	0	0.015	0.016	20.950	0.012	0.012	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.020	0.021	15.778	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.044	-0.010	18.111	0.033	0.033	0.000	0.000	0.000	0.000
67	A	70	GLN	0	0.058	0.009	17.328	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.033	-0.017	17.166	0.029	0.029	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.945	-0.959	16.817	-0.162	-0.162	0.000	0.000	0.000	0.000
70	A	73	GLY	0	-0.010	-0.003	14.470	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	74	SER	0	0.003	-0.013	14.161	0.042	0.042	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.009	0.001	12.086	0.028	0.028	0.000	0.000	0.000	0.000
73	A	76	PRO	0	-0.012	-0.012	7.275	0.077	0.077	0.000	0.000	0.000	0.000
74	A	77	SER	0	-0.031	0.019	7.446	-0.058	-0.058	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.034	0.012	10.965	0.025	0.025	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.020	0.000	12.921	-0.055	-0.055	0.000	0.000	0.000	0.000
77	A	80	ASN	0	-0.025	-0.003	14.133	0.026	0.026	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.815	-0.906	11.810	-0.563	-0.563	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.004	-0.011	12.468	0.089	0.089	0.000	0.000	0.000	0.000
80	A	83	THR	0	-0.008	-0.016	12.678	-0.128	-0.128	0.000	0.000	0.000	0.000
81	A	84	LEU	0	0.001	0.014	14.318	0.071	0.071	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.020	-0.015	15.780	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.006	0.000	17.733	0.022	0.022	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.825	-0.850	20.254	-0.176	-0.176	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.013	0.004	23.499	0.012	0.012	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.057	-0.015	19.965	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	90	PRO	0	-0.010	0.008	22.332	0.012	0.012	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.787	-0.871	25.361	-0.082	-0.082	0.000	0.000	0.000	0.000
89	A	92	ALA	0	-0.014	0.002	26.340	0.007	0.007	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.814	-0.881	20.315	-0.114	-0.114	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.036	-0.019	20.959	0.012	0.012	0.000	0.000	0.000	0.000
92	A	95	SER	0	0.023	0.002	17.669	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.049	-0.009	16.278	0.020	0.020	0.000	0.000	0.000	0.000
94	A	97	PHE	0	-0.003	-0.006	15.103	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	98	PHE	0	0.016	0.010	13.806	0.015	0.015	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.007	-0.010	14.276	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	GLN	0	0.006	-0.015	14.283	0.039	0.039	0.000	0.000	0.000	0.000
98	A	102	ARG	1	0.958	0.969	17.272	0.015	0.015	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.001	-0.021	19.637	0.000	0.000	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.018	0.024	22.133	0.013	0.013	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.070	0.024	21.783	0.005	0.005	0.000	0.000	0.000	0.000
102	A	106	NME	0	-0.031	-0.039	23.764	0.007	0.007	0.000	0.000	0.000	0.000
103	A	114	ACE	0	-0.015	-0.023	18.653	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	115	ALA	0	-0.066	-0.044	17.849	0.014	0.014	0.000	0.000	0.000	0.000
105	A	116	VAL	0	0.037	0.034	13.411	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	117	PRO	0	-0.004	-0.003	16.690	0.019	0.019	0.000	0.000	0.000	0.000
107	A	118	SER	0	0.019	0.003	17.088	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.796	-0.846	17.790	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	120	LYS	1	0.901	0.960	15.713	0.069	0.069	0.000	0.000	0.000	0.000
110	A	122	GLY	0	0.008	0.005	11.525	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	123	VAL	0	0.008	0.007	9.237	-0.052	-0.052	0.000	0.000	0.000	0.000
112	A	124	HIS	0	0.002	0.007	10.513	0.060	0.060	0.000	0.000	0.000	0.000
113	A	125	ILE	0	0.001	-0.012	11.258	-0.082	-0.082	0.000	0.000	0.000	0.000
114	A	126	LEU	0	-0.016	0.003	13.430	0.055	0.055	0.000	0.000	0.000	0.000
115	A	127	VAL	0	-0.021	-0.017	15.430	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	128	LYS	1	0.886	0.936	16.679	0.164	0.164	0.000	0.000	0.000	0.000
117	A	129	ALA	0	-0.008	-0.004	19.974	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	130	ALA	0	0.001	-0.009	23.533	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	131	PRO	0	0.016	0.018	23.954	0.009	0.009	0.000	0.000	0.000	0.000
120	A	132	GLN	0	-0.044	-0.016	26.833	0.005	0.005	0.000	0.000	0.000	0.000
121	A	133	ALA	0	-0.010	-0.001	29.718	0.007	0.007	0.000	0.000	0.000	0.000
122	A	134	PRO	0	0.008	0.026	30.678	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	135	VAL	0	0.065	0.026	27.840	0.000	0.000	0.000	0.000	0.000	0.000
124	A	229	CYS	0	-0.112	-0.021	29.656	0.007	0.007	0.000	0.000	0.000	0.000
125	A	137	SER	0	0.022	0.021	28.098	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	138	ALA	0	0.056	0.028	29.566	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	139	GLN	0	0.073	0.036	32.523	0.000	0.000	0.000	0.000	0.000	0.000
128	A	140	ASP	-1	-0.908	-0.935	33.753	-0.047	-0.047	0.000	0.000	0.000	0.000
129	A	141	HIS	0	-0.006	0.005	35.252	0.003	0.003	0.000	0.000	0.000	0.000
130	A	142	THR	0	0.036	0.011	36.515	0.001	0.001	0.000	0.000	0.000	0.000
131	A	143	LEU	0	-0.022	0.025	33.680	0.000	0.000	0.000	0.000	0.000	0.000
132	A	144	GLU	-1	-0.999	-1.011	37.254	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	145	LEU	0	-0.039	-0.009	34.816	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	146	GLN	0	0.009	-0.011	39.547	0.001	0.001	0.000	0.000	0.000	0.000
135	A	147	ILE	0	-0.016	0.009	38.649	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	148	THR	0	-0.011	-0.023	42.422	0.001	0.001	0.000	0.000	0.000	0.000
137	A	149	ALA	0	0.037	0.037	44.406	0.001	0.001	0.000	0.000	0.000	0.000
138	A	150	ALA	0	0.070	0.041	44.002	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	151	ASN	0	-0.032	-0.015	41.808	0.000	0.000	0.000	0.000	0.000	0.000
140	A	152	SER	0	-0.005	0.008	39.993	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	153	ASP	-1	-0.833	-0.915	35.067	-0.030	-0.030	0.000	0.000	0.000	0.000
142	A	154	THR	0	-0.008	-0.004	35.894	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	155	SER	0	0.021	-0.004	30.733	0.001	0.001	0.000	0.000	0.000	0.000
144	A	156	PHE	0	-0.002	-0.004	29.726	0.000	0.000	0.000	0.000	0.000	0.000
145	A	157	VAL	0	0.053	0.022	25.021	0.000	0.000	0.000	0.000	0.000	0.000
146	A	221	CYS	0	-0.058	0.010	25.247	0.005	0.005	0.000	0.000	0.000	0.000
147	A	159	GLY	0	0.058	0.011	24.431	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	160	GLY	0	0.035	0.018	24.212	0.006	0.006	0.000	0.000	0.000	0.000
149	A	161	THR	0	0.017	0.023	22.925	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	162	PHE	0	-0.081	-0.034	24.196	0.004	0.004	0.000	0.000	0.000	0.000
151	A	163	ASN	0	0.014	0.013	20.787	0.015	0.015	0.000	0.000	0.000	0.000
152	A	164	VAL	0	0.036	0.033	22.477	0.001	0.001	0.000	0.000	0.000	0.000
153	A	165	ILE	0	0.035	0.028	24.392	0.002	0.002	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.796	0.927	27.129	0.046	0.046	0.000	0.000	0.000	0.000
155	A	167	PRO	0	0.084	0.027	30.126	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	168	ALA	0	0.014	0.014	26.071	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	169	ASN	0	0.004	0.027	27.228	0.000	0.000	0.000	0.000	0.000	0.000
158	A	170	ALA	0	0.098	0.033	28.503	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	171	ALA	0	-0.008	0.020	30.343	0.000	0.000	0.000	0.000	0.000	0.000
160	A	172	LYS	1	0.887	0.965	32.941	0.008	0.008	0.000	0.000	0.000	0.000
161	A	173	VAL	0	0.008	0.018	33.815	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	174	LEU	0	0.016	0.017	34.490	0.002	0.002	0.000	0.000	0.000	0.000
163	A	175	GLN	0	0.047	0.012	37.955	0.001	0.001	0.000	0.000	0.000	0.000
164	A	176	GLY	0	0.010	0.039	41.351	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	177	ASP	-1	-0.773	-0.911	42.797	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	178	SER	0	-0.039	-0.024	42.045	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	218	CYS	0	-0.033	-0.005	37.359	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	180	GLU	-1	-0.937	-0.978	37.706	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	181	THR	0	-0.038	-0.050	39.158	0.001	0.001	0.000	0.000	0.000	0.000
170	A	182	GLU	-1	-0.904	-0.952	34.432	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	183	VAL	0	-0.016	-0.010	38.349	0.002	0.002	0.000	0.000	0.000	0.000
172	A	184	ASP	-1	-0.821	-0.915	37.752	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	185	LEU	0	0.001	0.014	35.285	0.000	0.000	0.000	0.000	0.000	0.000
174	A	186	VAL	0	-0.034	-0.006	38.329	0.000	0.000	0.000	0.000	0.000	0.000
175	A	187	SER	0	-0.054	-0.028	40.722	0.001	0.001	0.000	0.000	0.000	0.000
176	A	188	LEU	0	0.028	0.018	41.134	0.000	0.000	0.000	0.000	0.000	0.000
177	A	189	VAL	0	-0.018	-0.014	41.294	0.000	0.000	0.000	0.000	0.000	0.000
178	A	190	PRO	0	0.027	0.029	41.521	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	HIS	0	0.065	0.043	40.666	0.000	0.000	0.000	0.000	0.000	0.000
180	A	192	ALA	0	0.030	0.036	38.434	0.000	0.000	0.000	0.000	0.000	0.000
181	A	193	SER	0	-0.041	-0.038	33.548	0.001	0.001	0.000	0.000	0.000	0.000
182	A	194	ARG	1	0.805	0.917	26.745	0.031	0.031	0.000	0.000	0.000	0.000
183	A	195	SER	0	-0.035	-0.022	27.183	0.004	0.004	0.000	0.000	0.000	0.000
184	A	196	ALA	0	0.027	-0.002	23.638	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	197	LEU	0	-0.047	-0.034	22.091	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	198	GLU	-1	-0.896	-0.929	21.174	-0.064	-0.064	0.000	0.000	0.000	0.000
187	A	199	GLN	0	-0.018	-0.011	14.500	0.012	0.012	0.000	0.000	0.000	0.000
188	A	200	SER	0	0.033	0.008	18.150	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	201	GLY	0	0.004	-0.007	20.634	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	202	LEU	0	-0.052	-0.004	22.969	0.008	0.008	0.000	0.000	0.000	0.000
191	A	203	ILE	0	-0.006	0.032	25.464	0.005	0.005	0.000	0.000	0.000	0.000
192	A	204	LYS	1	0.969	0.979	28.204	0.033	0.033	0.000	0.000	0.000	0.000
193	A	205	LEU	0	-0.031	-0.012	31.080	0.003	0.003	0.000	0.000	0.000	0.000
194	A	206	SER	0	0.019	0.000	33.909	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	207	VAL	0	-0.014	-0.006	36.483	0.002	0.002	0.000	0.000	0.000	0.000
196	A	208	THR	0	-0.013	-0.005	40.073	0.000	0.000	0.000	0.000	0.000	0.000
197	A	209	ASP	-1	-0.834	-0.895	42.442	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	210	LEU	0	-0.025	-0.010	44.909	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	211	PRO	0	-0.031	0.006	45.285	0.001	0.001	0.000	0.000	0.000	0.000
200	A	212	GLN	0	0.004	-0.011	47.836	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	213	GLN	0	-0.012	0.015	50.430	0.000	0.000	0.000	0.000	0.000	0.000
202	A	214	GLN	0	0.011	-0.014	47.785	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	215	GLN	0	-0.033	-0.004	44.402	0.000	0.000	0.000	0.000	0.000	0.000
204	A	216	LYS	1	0.884	0.940	42.954	0.022	0.022	0.000	0.000	0.000	0.000
205	A	217	LEU	0	-0.028	-0.004	37.849	0.001	0.001	0.000	0.000	0.000	0.000
206	A	219	TYR	0	-0.002	0.006	31.870	0.003	0.003	0.000	0.000	0.000	0.000
207	A	220	ARG	1	0.884	0.950	31.691	0.041	0.041	0.000	0.000	0.000	0.000
208	A	222	GLU	-1	-0.761	-0.892	27.383	-0.047	-0.047	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.755	-0.879	25.236	-0.088	-0.088	0.000	0.000	0.000	0.000
210	A	224	SER	0	-0.032	-0.022	23.199	0.010	0.010	0.000	0.000	0.000	0.000
211	A	225	SER	0	-0.012	0.001	25.297	0.007	0.007	0.000	0.000	0.000	0.000
212	A	226	GLN	0	-0.054	-0.019	27.353	0.012	0.012	0.000	0.000	0.000	0.000
213	A	227	LYS	1	0.909	0.983	30.160	0.072	0.072	0.000	0.000	0.000	0.000
214	A	228	ALA	0	0.008	-0.028	30.323	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	230	LYS	1	0.924	0.967	32.606	0.038	0.038	0.000	0.000	0.000	0.000
216	A	231	VAL	0	0.044	0.020	32.308	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	232	LEU	0	-0.001	-0.004	35.512	0.003	0.003	0.000	0.000	0.000	0.000
218	A	233	VAL	0	0.015	0.001	36.921	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	234	THR	0	0.026	0.020	39.868	0.002	0.002	0.000	0.000	0.000	0.000
220	A	235	VAL	0	-0.034	-0.013	41.702	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	236	SER	0	-0.017	-0.023	44.321	0.001	0.001	0.000	0.000	0.000	0.000
222	A	237	ALA	0	0.003	-0.006	47.680	0.000	0.000	0.000	0.000	0.000	0.000
223	A	238	SER	-1	-0.909	-0.947	50.357	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	2001	HOH	0	-0.025	-0.020	7.366	0.120	0.120	0.000	0.000	0.000	0.000
225	A	2002	HOH	0	0.055	0.022	2.939	-1.346	-0.705	0.411	-0.628	-0.425	-0.006
226	A	2003	HOH	0	-0.045	-0.049	7.742	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	2004	HOH	0	-0.088	-0.080	6.764	0.067	0.067	0.000	0.000	0.000	0.000
228	A	2007	HOH	0	0.034	0.026	5.822	-0.049	-0.049	0.000	0.000	0.000	0.000
229	A	2009	HOH	0	0.025	0.025	12.333	0.002	0.002	0.000	0.000	0.000	0.000
230	A	2011	HOH	0	-0.020	-0.018	18.881	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	2012	HOH	0	-0.013	-0.005	13.817	0.009	0.009	0.000	0.000	0.000	0.000
232	A	2017	HOH	0	-0.055	-0.038	13.634	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	2022	HOH	0	-0.031	-0.037	12.454	0.013	0.013	0.000	0.000	0.000	0.000
234	A	2024	HOH	0	-0.019	-0.007	4.227	0.203	0.247	0.000	-0.017	-0.027	0.000
235	A	2026	HOH	0	0.019	0.016	5.049	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	2029	HOH	0	0.037	0.020	8.580	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	2030	HOH	0	-0.022	-0.027	18.440	0.008	0.008	0.000	0.000	0.000	0.000
238	A	2035	HOH	0	0.003	0.000	21.304	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	2036	HOH	0	-0.019	-0.013	20.502	0.001	0.001	0.000	0.000	0.000	0.000
240	A	2037	HOH	0	-0.063	-0.080	23.144	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	2038	HOH	0	0.012	-0.002	22.595	0.003	0.003	0.000	0.000	0.000	0.000
242	A	2039	HOH	0	-0.028	-0.018	18.335	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	2041	HOH	0	-0.008	-0.042	13.741	0.010	0.010	0.000	0.000	0.000	0.000
244	A	2048	HOH	0	-0.010	-0.004	8.000	0.146	0.146	0.000	0.000	0.000	0.000
245	A	2050	HOH	0	0.037	0.031	17.363	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	2059	HOH	0	-0.007	-0.004	18.855	0.004	0.004	0.000	0.000	0.000	0.000
247	A	2060	HOH	0	0.028	0.014	13.001	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	2061	HOH	0	-0.100	-0.088	18.355	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	2064	HOH	0	-0.062	-0.045	22.075	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	2068	HOH	0	-0.028	-0.019	20.476	0.005	0.005	0.000	0.000	0.000	0.000
251	A	2069	HOH	0	-0.062	-0.043	21.202	0.003	0.003	0.000	0.000	0.000	0.000
252	A	2070	HOH	0	-0.009	-0.004	24.389	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	2071	HOH	0	0.019	0.023	20.112	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	2072	HOH	0	-0.062	-0.053	24.768	0.001	0.001	0.000	0.000	0.000	0.000
255	A	2073	HOH	0	0.030	0.018	24.465	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	2074	HOH	0	-0.018	-0.027	21.685	0.002	0.002	0.000	0.000	0.000	0.000
257	A	2075	HOH	0	-0.032	-0.042	25.166	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	2076	HOH	0	-0.055	-0.034	29.763	0.002	0.002	0.000	0.000	0.000	0.000
259	A	2077	HOH	0	-0.029	-0.012	27.307	0.000	0.000	0.000	0.000	0.000	0.000
260	A	2080	HOH	0	0.030	0.025	26.585	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	2081	HOH	0	-0.031	-0.034	28.052	0.004	0.004	0.000	0.000	0.000	0.000
262	A	2082	HOH	0	0.009	0.010	22.936	0.009	0.009	0.000	0.000	0.000	0.000
263	A	2085	HOH	0	-0.024	-0.029	26.248	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	2086	HOH	0	-0.025	-0.013	28.072	0.001	0.001	0.000	0.000	0.000	0.000
265	A	2088	HOH	0	0.047	0.031	27.278	0.000	0.000	0.000	0.000	0.000	0.000
266	A	2090	HOH	0	0.009	-0.005	23.185	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	2092	HOH	0	-0.004	-0.008	21.536	0.000	0.000	0.000	0.000	0.000	0.000
268	A	2093	HOH	0	-0.005	-0.021	25.496	0.001	0.001	0.000	0.000	0.000	0.000
269	A	2094	HOH	0	0.015	0.011	19.996	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	2095	HOH	0	-0.016	-0.008	14.609	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	2097	HOH	0	-0.028	-0.023	24.078	0.003	0.003	0.000	0.000	0.000	0.000
272	A	2098	HOH	0	-0.070	-0.043	22.512	0.000	0.000	0.000	0.000	0.000	0.000
273	A	2103	HOH	0	-0.039	-0.024	28.024	0.002	0.002	0.000	0.000	0.000	0.000
274	A	2106	HOH	0	0.014	0.014	29.623	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	2111	HOH	0	-0.033	-0.024	27.763	0.002	0.002	0.000	0.000	0.000	0.000
276	A	2112	HOH	0	0.011	0.015	27.996	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	2116	HOH	0	0.044	0.048	28.050	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	2117	HOH	0	-0.031	-0.026	29.304	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	2118	HOH	0	-0.030	-0.020	25.295	0.002	0.002	0.000	0.000	0.000	0.000
280	A	2120	HOH	0	-0.028	-0.034	25.542	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	2122	HOH	0	-0.046	-0.025	29.332	0.003	0.003	0.000	0.000	0.000	0.000
282	A	2123	HOH	0	-0.003	-0.016	27.552	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	2127	HOH	0	-0.003	-0.013	24.455	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	2130	HOH	0	0.005	0.003	19.732	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	2131	HOH	0	-0.030	-0.018	20.491	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	2132	HOH	0	0.019	0.018	21.871	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	2133	HOH	0	0.031	0.021	19.208	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	2137	HOH	0	-0.012	-0.006	16.971	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	2138	HOH	0	0.035	0.022	21.048	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	2144	HOH	0	-0.042	-0.024	18.277	0.006	0.006	0.000	0.000	0.000	0.000
291	A	2147	HOH	0	-0.034	-0.028	12.055	0.020	0.020	0.000	0.000	0.000	0.000
292	A	2149	HOH	0	0.026	0.017	17.272	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	2150	HOH	0	-0.020	-0.012	13.881	0.014	0.014	0.000	0.000	0.000	0.000
294	A	2156	HOH	0	-0.008	-0.003	15.886	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	2157	HOH	0	0.003	0.001	12.749	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	2158	HOH	0	-0.010	-0.004	18.442	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	2159	HOH	0	-0.055	-0.029	24.232	0.004	0.004	0.000	0.000	0.000	0.000
298	A	2160	HOH	0	-0.041	-0.080	22.625	0.002	0.002	0.000	0.000	0.000	0.000
299	A	2162	HOH	0	-0.020	-0.019	24.474	0.001	0.001	0.000	0.000	0.000	0.000
300	A	2163	HOH	0	0.035	0.022	25.911	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	2166	HOH	0	-0.053	-0.056	27.838	0.001	0.001	0.000	0.000	0.000	0.000
302	A	2167	HOH	0	-0.031	-0.030	30.623	0.002	0.002	0.000	0.000	0.000	0.000
303	A	2168	HOH	0	-0.014	0.004	20.727	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	2169	HOH	0	-0.001	-0.014	21.668	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	2170	HOH	0	-0.035	-0.021	23.871	0.004	0.004	0.000	0.000	0.000	0.000
306	A	2171	HOH	0	0.030	0.019	25.518	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	2172	HOH	0	-0.006	-0.009	20.166	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	2175	HOH	0	-0.050	-0.052	24.663	0.003	0.003	0.000	0.000	0.000	0.000
309	A	2176	HOH	0	-0.027	-0.012	28.142	0.001	0.001	0.000	0.000	0.000	0.000
310	A	2177	HOH	0	-0.057	-0.034	20.817	0.004	0.004	0.000	0.000	0.000	0.000
311	A	2179	HOH	0	0.038	0.025	17.446	0.007	0.007	0.000	0.000	0.000	0.000
312	A	2180	HOH	0	0.023	0.022	15.223	-0.012	-0.012	0.000	0.000	0.000	0.000
313	A	2181	HOH	0	-0.050	-0.028	16.671	0.000	0.000	0.000	0.000	0.000	0.000
314	A	2182	HOH	0	-0.056	-0.066	21.522	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	2183	HOH	0	-0.044	-0.047	18.603	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	2185	HOH	0	-0.024	-0.029	11.841	0.016	0.016	0.000	0.000	0.000	0.000
317	A	2186	HOH	0	-0.034	-0.016	15.557	0.006	0.006	0.000	0.000	0.000	0.000
318	A	2187	HOH	0	-0.020	-0.008	25.840	0.003	0.003	0.000	0.000	0.000	0.000
319	A	2188	HOH	0	-0.034	-0.021	28.091	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	2189	HOH	0	-0.029	-0.019	32.196	0.000	0.000	0.000	0.000	0.000	0.000
321	A	2190	HOH	0	-0.028	-0.017	33.843	0.002	0.002	0.000	0.000	0.000	0.000
322	A	2195	HOH	0	0.002	-0.005	33.594	0.002	0.002	0.000	0.000	0.000	0.000
323	A	2196	HOH	0	-0.004	-0.004	27.386	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	2197	HOH	0	-0.027	-0.029	29.329	0.001	0.001	0.000	0.000	0.000	0.000
325	A	2198	HOH	0	-0.029	-0.017	29.889	0.000	0.000	0.000	0.000	0.000	0.000
326	A	2199	HOH	0	0.015	0.010	33.051	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	2200	HOH	0	-0.019	-0.038	33.338	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	2201	HOH	0	-0.015	-0.014	35.040	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	2202	HOH	0	0.012	0.014	35.966	0.000	0.000	0.000	0.000	0.000	0.000
330	A	2204	HOH	0	-0.041	-0.032	41.057	0.000	0.000	0.000	0.000	0.000	0.000
331	A	2206	HOH	0	-0.048	-0.044	40.248	0.000	0.000	0.000	0.000	0.000	0.000
332	A	2207	HOH	0	-0.017	-0.004	40.127	0.000	0.000	0.000	0.000	0.000	0.000
333	A	2208	HOH	0	0.043	0.024	40.131	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	2210	HOH	0	-0.046	-0.043	43.593	0.001	0.001	0.000	0.000	0.000	0.000
335	A	2211	HOH	0	0.018	0.018	39.184	0.000	0.000	0.000	0.000	0.000	0.000
336	A	2213	HOH	0	-0.070	-0.082	48.966	0.000	0.000	0.000	0.000	0.000	0.000
337	A	2214	HOH	0	-0.036	-0.025	44.138	0.001	0.001	0.000	0.000	0.000	0.000
338	A	2215	HOH	0	-0.028	-0.024	41.382	0.000	0.000	0.000	0.000	0.000	0.000
339	A	2216	HOH	0	-0.032	-0.034	41.940	0.000	0.000	0.000	0.000	0.000	0.000
340	A	2217	HOH	0	0.011	0.008	48.099	0.000	0.000	0.000	0.000	0.000	0.000
341	A	2218	HOH	0	0.016	-0.001	41.737	0.000	0.000	0.000	0.000	0.000	0.000
342	A	2219	HOH	0	-0.024	-0.009	34.443	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	2220	HOH	0	0.012	0.011	36.859	0.001	0.001	0.000	0.000	0.000	0.000
344	A	2221	HOH	0	-0.011	-0.010	34.700	0.000	0.000	0.000	0.000	0.000	0.000
345	A	2222	HOH	0	-0.017	-0.024	30.268	0.000	0.000	0.000	0.000	0.000	0.000
346	A	2223	HOH	0	-0.011	-0.041	20.967	0.003	0.003	0.000	0.000	0.000	0.000
347	A	2224	HOH	0	-0.002	0.005	21.856	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	2225	HOH	0	-0.031	-0.034	22.157	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	2226	HOH	0	-0.028	-0.017	24.468	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	2227	HOH	0	0.035	0.033	27.220	0.001	0.001	0.000	0.000	0.000	0.000
351	A	2228	HOH	0	0.013	0.003	30.938	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	2229	HOH	0	0.020	0.016	30.018	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	2230	HOH	0	0.010	-0.011	25.236	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2232	HOH	0	-0.030	-0.029	31.009	0.001	0.001	0.000	0.000	0.000	0.000
355	A	2234	HOH	0	0.034	0.010	32.383	0.000	0.000	0.000	0.000	0.000	0.000
356	A	2235	HOH	0	0.031	0.020	26.484	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	2236	HOH	0	-0.010	-0.006	36.660	0.000	0.000	0.000	0.000	0.000	0.000
358	A	2238	HOH	0	0.013	0.019	45.405	0.000	0.000	0.000	0.000	0.000	0.000
359	A	2239	HOH	0	0.015	0.002	41.857	0.000	0.000	0.000	0.000	0.000	0.000
360	A	2240	HOH	0	-0.072	-0.069	45.110	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2241	HOH	0	-0.009	0.004	47.960	0.000	0.000	0.000	0.000	0.000	0.000
362	A	2242	HOH	0	0.040	0.055	37.849	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	2245	HOH	0	0.040	0.041	44.299	0.000	0.000	0.000	0.000	0.000	0.000
364	A	2248	HOH	0	0.012	0.000	32.652	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	2250	HOH	0	-0.025	-0.017	41.372	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	2252	HOH	0	-0.038	-0.035	43.031	0.000	0.000	0.000	0.000	0.000	0.000
367	A	2254	HOH	0	0.023	0.025	44.108	0.000	0.000	0.000	0.000	0.000	0.000
368	A	2256	HOH	0	-0.012	-0.005	46.691	0.000	0.000	0.000	0.000	0.000	0.000
369	A	2257	HOH	0	0.011	0.016	46.755	0.000	0.000	0.000	0.000	0.000	0.000
370	A	2258	HOH	0	-0.004	-0.013	42.243	0.000	0.000	0.000	0.000	0.000	0.000
371	A	2259	HOH	0	-0.038	-0.027	41.412	0.000	0.000	0.000	0.000	0.000	0.000
372	A	2260	HOH	0	-0.041	-0.024	38.230	0.001	0.001	0.000	0.000	0.000	0.000
373	A	2261	HOH	0	0.052	0.033	41.622	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	2263	HOH	0	-0.016	-0.017	35.030	0.001	0.001	0.000	0.000	0.000	0.000
375	A	2264	HOH	0	-0.042	-0.033	32.183	0.000	0.000	0.000	0.000	0.000	0.000
376	A	2265	HOH	0	0.001	0.016	37.251	0.000	0.000	0.000	0.000	0.000	0.000
377	A	2266	HOH	0	-0.046	-0.036	29.552	0.001	0.001	0.000	0.000	0.000	0.000
378	A	2267	HOH	0	0.034	0.021	26.447	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	2268	HOH	0	0.009	0.010	23.422	0.000	0.000	0.000	0.000	0.000	0.000
380	A	2270	HOH	0	0.031	0.018	22.949	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	2271	HOH	0	0.051	0.072	21.964	0.001	0.001	0.000	0.000	0.000	0.000
382	A	2272	HOH	0	-0.021	-0.025	25.129	0.002	0.002	0.000	0.000	0.000	0.000
383	A	2274	HOH	0	0.035	0.027	29.346	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	2275	HOH	0	-0.037	-0.030	34.443	0.000	0.000	0.000	0.000	0.000	0.000
385	A	2276	HOH	0	0.024	0.022	31.487	0.001	0.001	0.000	0.000	0.000	0.000
386	A	2277	HOH	0	-0.028	-0.025	38.451	0.000	0.000	0.000	0.000	0.000	0.000
387	A	2278	HOH	0	0.036	0.029	43.631	0.000	0.000	0.000	0.000	0.000	0.000
388	A	2279	HOH	0	-0.042	-0.032	44.591	0.000	0.000	0.000	0.000	0.000	0.000
389	A	2280	HOH	0	-0.047	-0.030	45.166	0.000	0.000	0.000	0.000	0.000	0.000
390	A	2283	HOH	0	-0.035	-0.025	49.046	0.000	0.000	0.000	0.000	0.000	0.000
391	A	2284	HOH	0	0.036	0.028	48.179	0.000	0.000	0.000	0.000	0.000	0.000
392	A	2286	HOH	0	-0.021	-0.043	49.903	0.000	0.000	0.000	0.000	0.000	0.000
393	A	2287	HOH	0	0.044	0.042	51.361	0.000	0.000	0.000	0.000	0.000	0.000
394	A	2289	HOH	0	-0.033	-0.017	55.422	0.000	0.000	0.000	0.000	0.000	0.000
395	A	2290	HOH	0	0.010	-0.007	49.058	0.000	0.000	0.000	0.000	0.000	0.000
396	A	2291	HOH	0	-0.034	-0.029	51.903	0.000	0.000	0.000	0.000	0.000	0.000
397	A	2292	HOH	0	0.030	0.023	53.021	0.000	0.000	0.000	0.000	0.000	0.000
398	A	2293	HOH	0	-0.016	-0.016	49.214	0.000	0.000	0.000	0.000	0.000	0.000
399	A	2294	HOH	0	-0.002	-0.028	33.786	0.001	0.001	0.000	0.000	0.000	0.000
400	A	2295	HOH	0	-0.020	-0.009	32.886	0.001	0.001	0.000	0.000	0.000	0.000
401	A	2296	HOH	0	-0.031	-0.049	35.779	0.000	0.000	0.000	0.000	0.000	0.000
402	A	2297	HOH	0	-0.054	-0.035	30.979	0.002	0.002	0.000	0.000	0.000	0.000
403	A	2298	HOH	0	-0.049	-0.047	27.223	0.001	0.001	0.000	0.000	0.000	0.000
404	A	2299	HOH	0	0.020	0.013	21.620	0.003	0.003	0.000	0.000	0.000	0.000
405	A	2300	HOH	0	-0.036	-0.024	32.544	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	2301	HOH	0	-0.041	-0.027	30.105	0.001	0.001	0.000	0.000	0.000	0.000
407	A	2303	HOH	0	-0.027	-0.024	40.646	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	2305	HOH	0	0.030	0.032	41.713	0.001	0.001	0.000	0.000	0.000	0.000
409	A	2306	HOH	0	-0.025	-0.026	45.956	0.001	0.001	0.000	0.000	0.000	0.000
410	A	2308	HOH	0	0.024	0.047	50.879	0.000	0.000	0.000	0.000	0.000	0.000
411	A	2310	HOH	0	-0.043	-0.027	54.524	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)