FMO DATABASE

FMODB ID: P9M52

Calculation Name: 3D40-A-Xray41

Preferred Name:

Target Type:

Ligand Name: diphosphate

ligand 3-letter code: DPO

PDB ID: 3D40

Chain ID: A

ChEMBL ID:

UniProt ID: Q56187

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	439
LigandCharge	POP=-4
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4100767.982341
FMO2-HF: Nuclear repulsion	3987537.985135
FMO2-HF: Total energy	-113229.997206
FMO2-MP2: Total energy	-113553.298308

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:-9:ACE)

Summations of interaction energy for fragment #1(A:-9: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.
0.199	1.004	-0.01	-0.358	-0.437	0

Interaction energy analysis for fragmet #1(A:-9:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

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].
3	A	-7	GLY	0	0.018	0.018	3.857	1.048	1.853	-0.010	-0.358	-0.437
4	A	-6	LEU	0	-0.017	-0.012	6.826	-0.038	-0.038	0.000	0.000	0.000
5	A	-5	VAL	0	0.065	0.037	9.847	0.014	0.014	0.000	0.000	0.000
6	A	-4	PRO	0	-0.027	0.012	12.322	0.065	0.065	0.000	0.000	0.000
7	A	-3	ARG	1	0.884	0.913	11.521	0.509	0.509	0.000	0.000	0.000
8	A	-2	GLY	0	0.035	0.007	17.734	0.022	0.022	0.000	0.000	0.000
9	A	-1	SER	0	-0.001	-0.005	21.266	-0.008	-0.008	0.000	0.000	0.000
10	A	0	HIS	0	0.054	0.049	22.168	0.008	0.008	0.000	0.000	0.000
11	A	1	MET	0	-0.068	-0.024	19.940	-0.005	-0.005	0.000	0.000	0.000
12	A	2	THR	0	0.050	0.023	22.698	0.009	0.009	0.000	0.000	0.000
13	A	3	PRO	0	-0.006	0.013	20.434	-0.029	-0.029	0.000	0.000	0.000
14	A	4	ASP	-1	-0.787	-0.875	16.866	-0.341	-0.341	0.000	0.000	0.000
15	A	5	PHE	0	-0.002	-0.007	18.340	0.002	0.002	0.000	0.000	0.000
16	A	6	LEU	0	-0.002	0.015	20.354	0.000	0.000	0.000	0.000	0.000
17	A	7	ALA	0	-0.003	-0.001	21.778	0.003	0.003	0.000	0.000	0.000
18	A	8	ILE	0	-0.009	0.005	23.720	0.004	0.004	0.000	0.000	0.000
19	A	9	LYS	1	0.756	0.877	27.401	0.085	0.085	0.000	0.000	0.000
20	A	10	VAL	0	0.011	0.005	29.131	0.003	0.003	0.000	0.000	0.000
21	A	11	GLY	0	0.067	0.014	32.908	0.001	0.001	0.000	0.000	0.000
22	A	12	GLY	0	0.010	-0.004	34.730	0.002	0.002	0.000	0.000	0.000
23	A	13	SER	0	-0.067	-0.010	37.361	0.003	0.003	0.000	0.000	0.000
24	A	14	LEU	0	-0.016	0.003	36.094	0.002	0.002	0.000	0.000	0.000
25	A	15	PHE	0	-0.043	-0.020	35.989	0.002	0.002	0.000	0.000	0.000
26	A	16	SER	0	-0.038	-0.026	40.600	0.002	0.002	0.000	0.000	0.000
27	A	17	ARG	1	1.006	1.024	42.911	0.037	0.037	0.000	0.000	0.000
28	A	18	LYS	1	0.919	0.952	38.526	0.051	0.051	0.000	0.000	0.000
29	A	19	ASP	-1	-0.920	-0.960	44.892	-0.032	-0.032	0.000	0.000	0.000
30	A	20	GLU	-1	-0.935	-0.971	47.270	-0.033	-0.033	0.000	0.000	0.000
31	A	21	PRO	0	0.035	0.020	45.204	-0.002	-0.002	0.000	0.000	0.000
32	A	22	GLY	0	0.001	-0.006	43.660	0.001	0.001	0.000	0.000	0.000
33	A	23	SER	0	-0.076	-0.011	44.679	-0.001	-0.001	0.000	0.000	0.000
34	A	24	LEU	0	-0.017	-0.012	40.287	-0.002	-0.002	0.000	0.000	0.000
35	A	25	ASP	-1	-0.787	-0.867	43.743	-0.043	-0.043	0.000	0.000	0.000
36	A	26	ASP	-1	-0.778	-0.889	43.945	-0.049	-0.049	0.000	0.000	0.000
37	A	27	ASP	-1	-0.825	-0.862	44.604	-0.047	-0.047	0.000	0.000	0.000
38	A	28	ALA	0	0.050	0.029	42.007	-0.002	-0.002	0.000	0.000	0.000
39	A	29	VAL	0	-0.001	0.002	39.092	-0.003	-0.003	0.000	0.000	0.000
40	A	30	THR	0	-0.022	-0.023	39.978	-0.004	-0.004	0.000	0.000	0.000
41	A	31	ARG	1	0.871	0.918	41.407	0.045	0.045	0.000	0.000	0.000
42	A	32	PHE	0	0.058	0.032	36.786	-0.003	-0.003	0.000	0.000	0.000
43	A	33	ALA	0	-0.017	0.001	36.618	-0.005	-0.005	0.000	0.000	0.000
44	A	34	ARG	1	0.932	0.975	36.890	0.055	0.055	0.000	0.000	0.000
45	A	35	ASN	0	0.066	0.026	36.219	-0.002	-0.002	0.000	0.000	0.000
46	A	36	PHE	0	0.036	0.006	32.507	-0.006	-0.006	0.000	0.000	0.000
47	A	37	ALA	0	0.020	0.011	32.424	-0.007	-0.007	0.000	0.000	0.000
48	A	38	ARG	1	0.856	0.933	33.683	0.070	0.070	0.000	0.000	0.000
49	A	39	LEU	0	0.043	0.024	29.464	-0.005	-0.005	0.000	0.000	0.000
50	A	40	ALA	0	-0.015	-0.017	29.000	-0.010	-0.010	0.000	0.000	0.000
51	A	41	GLU	-1	-0.916	-0.884	29.397	-0.089	-0.089	0.000	0.000	0.000
52	A	42	THR	0	-0.012	-0.040	27.514	-0.004	-0.004	0.000	0.000	0.000
53	A	43	TYR	0	-0.093	-0.061	22.600	-0.003	-0.003	0.000	0.000	0.000
54	A	44	ARG	1	0.926	1.000	25.502	0.105	0.105	0.000	0.000	0.000
55	A	45	GLY	0	0.056	0.022	23.775	-0.008	-0.008	0.000	0.000	0.000
56	A	46	ARG	1	0.777	0.892	20.702	0.177	0.177	0.000	0.000	0.000
57	A	47	MET	0	0.036	0.022	22.305	-0.004	-0.004	0.000	0.000	0.000
58	A	48	VAL	0	0.009	0.014	22.395	0.003	0.003	0.000	0.000	0.000
59	A	49	LEU	0	0.002	0.020	25.063	0.000	0.000	0.000	0.000	0.000
60	A	50	ILE	0	-0.045	-0.027	24.076	0.002	0.002	0.000	0.000	0.000
61	A	51	SER	0	0.004	-0.010	28.517	0.003	0.003	0.000	0.000	0.000
62	A	52	GLY	0	0.042	0.022	31.817	-0.001	-0.001	0.000	0.000	0.000
63	A	53	GLY	0	0.047	0.008	33.446	0.001	0.001	0.000	0.000	0.000
64	A	54	GLY	0	-0.027	-0.014	35.575	-0.002	-0.002	0.000	0.000	0.000
65	A	55	ALA	0	-0.013	0.006	37.198	0.000	0.000	0.000	0.000	0.000
66	A	56	PHE	0	0.018	0.008	38.191	0.001	0.001	0.000	0.000	0.000
67	A	57	NME	0	0.014	0.009	39.116	0.002	0.002	0.000	0.000	0.000
68	A	68	ACE	0	0.029	0.005	41.773	0.000	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.035	0.001	39.444	0.002	0.002	0.000	0.000	0.000
70	A	70	PHE	0	0.050	0.056	35.243	-0.002	-0.002	0.000	0.000	0.000
71	A	71	SER	0	0.029	0.045	38.759	-0.002	-0.002	0.000	0.000	0.000
72	A	72	LEU	0	0.049	0.032	34.258	-0.002	-0.002	0.000	0.000	0.000
73	A	73	ALA	0	0.006	0.003	35.642	-0.003	-0.003	0.000	0.000	0.000
74	A	74	GLY	0	0.024	0.017	36.727	-0.002	-0.002	0.000	0.000	0.000
75	A	75	LEU	0	-0.022	-0.011	33.175	-0.001	-0.001	0.000	0.000	0.000
76	A	76	THR	0	-0.037	-0.029	31.978	-0.004	-0.004	0.000	0.000	0.000
77	A	77	GLU	-1	-0.906	-0.950	34.330	-0.039	-0.039	0.000	0.000	0.000
78	A	78	ALA	0	0.005	0.019	37.531	-0.001	-0.001	0.000	0.000	0.000
79	A	79	THR	0	0.032	-0.006	32.120	-0.001	-0.001	0.000	0.000	0.000
80	A	80	PHE	0	-0.014	-0.006	32.418	-0.005	-0.005	0.000	0.000	0.000
81	A	81	GLU	-1	-0.822	-0.874	35.110	-0.048	-0.048	0.000	0.000	0.000
82	A	82	VAL	0	0.020	0.012	34.600	0.000	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.759	0.879	30.136	0.073	0.073	0.000	0.000	0.000
84	A	84	LYS	1	0.843	0.925	34.224	0.046	0.046	0.000	0.000	0.000
85	A	85	ARG	1	0.772	0.850	36.986	0.048	0.048	0.000	0.000	0.000
86	A	86	TRP	0	0.054	0.024	34.645	-0.001	-0.001	0.000	0.000	0.000
87	A	87	ALA	0	-0.005	-0.005	33.888	-0.001	-0.001	0.000	0.000	0.000
88	A	88	GLU	-1	-0.796	-0.852	35.483	-0.049	-0.049	0.000	0.000	0.000
89	A	89	LYS	1	0.851	0.933	38.857	0.053	0.053	0.000	0.000	0.000
90	A	90	LEU	0	0.023	0.003	33.147	0.001	0.001	0.000	0.000	0.000
91	A	91	ARG	1	0.886	0.948	35.503	0.066	0.066	0.000	0.000	0.000
92	A	92	GLY	0	-0.045	-0.005	38.021	0.002	0.002	0.000	0.000	0.000
93	A	93	ILE	0	-0.125	-0.051	38.262	0.003	0.003	0.000	0.000	0.000
94	A	94	GLY	0	-0.003	0.005	38.541	-0.002	-0.002	0.000	0.000	0.000
95	A	95	VAL	0	-0.016	0.005	32.505	-0.004	-0.004	0.000	0.000	0.000
96	A	96	ASP	-1	-0.772	-0.899	31.500	-0.082	-0.082	0.000	0.000	0.000
97	A	97	ALA	0	-0.039	-0.013	30.997	-0.007	-0.007	0.000	0.000	0.000
98	A	98	PHE	0	-0.004	-0.013	29.494	0.009	0.009	0.000	0.000	0.000
99	A	99	PRO	0	-0.016	0.012	29.713	-0.007	-0.007	0.000	0.000	0.000
100	A	100	LEU	0	0.019	-0.006	25.100	0.002	0.002	0.000	0.000	0.000
101	A	101	GLN	0	-0.002	-0.010	28.487	-0.003	-0.003	0.000	0.000	0.000
102	A	102	LEU	0	0.026	0.017	22.838	-0.002	-0.002	0.000	0.000	0.000
103	A	103	ALA	0	-0.012	-0.009	25.515	-0.002	-0.002	0.000	0.000	0.000
104	A	104	ALA	0	-0.036	-0.007	27.526	0.005	0.005	0.000	0.000	0.000
105	A	105	MET	0	-0.047	-0.020	22.563	-0.002	-0.002	0.000	0.000	0.000
106	A	106	CYS	0	-0.034	0.004	21.556	-0.013	-0.013	0.000	0.000	0.000
107	A	107	THR	0	-0.001	0.016	21.648	0.008	0.008	0.000	0.000	0.000
108	A	108	LEU	0	0.014	0.003	21.619	-0.010	-0.010	0.000	0.000	0.000
109	A	109	ARG	1	0.928	0.969	18.750	0.034	0.034	0.000	0.000	0.000
110	A	110	ASN	0	-0.019	-0.002	19.450	-0.004	-0.004	0.000	0.000	0.000
111	A	111	GLY	0	0.058	0.026	21.932	-0.002	-0.002	0.000	0.000	0.000
112	A	112	ILE	0	-0.047	0.004	16.601	-0.009	-0.009	0.000	0.000	0.000
113	A	113	PRO	0	0.045	0.044	19.158	0.010	0.010	0.000	0.000	0.000
114	A	114	GLN	0	-0.095	-0.053	16.374	-0.017	-0.017	0.000	0.000	0.000
115	A	115	LEU	0	0.058	0.005	16.355	0.016	0.016	0.000	0.000	0.000
116	A	116	ARG	1	0.807	0.896	17.156	0.053	0.053	0.000	0.000	0.000
117	A	117	SER	0	0.044	0.029	19.726	0.012	0.012	0.000	0.000	0.000
118	A	118	GLU	-1	-0.915	-0.954	17.522	-0.141	-0.141	0.000	0.000	0.000
119	A	119	VAL	0	0.028	0.012	19.679	-0.011	-0.011	0.000	0.000	0.000
120	A	120	LEU	0	-0.003	0.002	19.704	-0.001	-0.001	0.000	0.000	0.000
121	A	121	ARG	1	0.873	0.913	15.422	0.323	0.323	0.000	0.000	0.000
122	A	122	ASP	-1	-0.824	-0.900	19.116	-0.148	-0.148	0.000	0.000	0.000
123	A	123	VAL	0	-0.026	-0.028	21.768	0.007	0.007	0.000	0.000	0.000
124	A	124	LEU	0	-0.053	-0.021	19.776	0.006	0.006	0.000	0.000	0.000
125	A	125	ASP	-1	-0.788	-0.871	18.841	-0.249	-0.249	0.000	0.000	0.000
126	A	126	HIS	0	-0.006	0.046	21.970	0.004	0.004	0.000	0.000	0.000
127	A	127	GLY	0	-0.050	-0.020	24.815	0.011	0.011	0.000	0.000	0.000
128	A	128	ALA	0	0.021	0.024	26.510	0.008	0.008	0.000	0.000	0.000
129	A	129	LEU	0	-0.012	-0.006	26.340	-0.014	-0.014	0.000	0.000	0.000
130	A	130	PRO	0	-0.010	-0.007	23.721	0.011	0.011	0.000	0.000	0.000
131	A	131	VAL	0	-0.015	0.005	27.049	-0.003	-0.003	0.000	0.000	0.000
132	A	132	LEU	0	-0.009	-0.029	23.390	0.004	0.004	0.000	0.000	0.000
133	A	133	ALA	0	0.018	0.006	28.025	0.004	0.004	0.000	0.000	0.000
134	A	134	GLY	0	0.083	0.042	28.274	-0.005	-0.005	0.000	0.000	0.000
135	A	135	ASP	-1	-0.743	-0.835	28.781	-0.066	-0.066	0.000	0.000	0.000
136	A	136	ALA	0	-0.001	0.014	30.253	0.001	0.001	0.000	0.000	0.000
137	A	137	LEU	0	-0.022	-0.009	24.349	-0.002	-0.002	0.000	0.000	0.000
138	A	138	PHE	0	0.014	0.001	27.743	0.006	0.006	0.000	0.000	0.000
139	A	139	ASP	-1	-0.706	-0.822	25.765	-0.025	-0.025	0.000	0.000	0.000
140	A	140	GLU	-1	-0.828	-0.929	23.989	-0.012	-0.012	0.000	0.000	0.000
141	A	141	HIS	0	-0.069	-0.025	25.997	0.005	0.005	0.000	0.000	0.000
142	A	142	GLY	0	-0.032	-0.008	29.196	0.002	0.002	0.000	0.000	0.000
143	A	143	LYS	1	0.881	0.960	30.648	0.019	0.019	0.000	0.000	0.000
144	A	144	LEU	0	-0.019	-0.003	30.365	-0.003	-0.003	0.000	0.000	0.000
145	A	145	TRP	0	-0.016	-0.025	28.886	0.004	0.004	0.000	0.000	0.000
146	A	146	ALA	0	0.001	0.007	30.280	-0.004	-0.004	0.000	0.000	0.000
147	A	147	PHE	0	-0.001	0.001	22.601	0.002	0.002	0.000	0.000	0.000
148	A	148	SER	0	0.036	0.006	28.533	-0.004	-0.004	0.000	0.000	0.000
149	A	149	SER	0	0.030	-0.018	27.533	-0.009	-0.009	0.000	0.000	0.000
150	A	150	ASP	-1	-0.717	-0.844	27.246	-0.093	-0.093	0.000	0.000	0.000
151	A	151	ARG	1	0.808	0.864	22.130	0.080	0.080	0.000	0.000	0.000
152	A	152	VAL	0	-0.037	-0.003	22.698	-0.012	-0.012	0.000	0.000	0.000
153	A	153	PRO	0	0.054	0.019	21.431	-0.017	-0.017	0.000	0.000	0.000
154	A	154	GLU	-1	-0.735	-0.841	18.619	-0.149	-0.149	0.000	0.000	0.000
155	A	155	VAL	0	-0.037	-0.011	17.221	-0.025	-0.025	0.000	0.000	0.000
156	A	156	LEU	0	0.035	0.011	16.852	-0.019	-0.019	0.000	0.000	0.000
157	A	157	LEU	0	-0.052	-0.010	13.691	-0.051	-0.051	0.000	0.000	0.000
158	A	158	PRO	0	-0.060	-0.035	10.622	-0.096	-0.096	0.000	0.000	0.000
159	A	159	MET	0	-0.013	0.023	10.623	-0.074	-0.074	0.000	0.000	0.000
160	A	160	VAL	0	-0.013	0.007	13.225	-0.007	-0.007	0.000	0.000	0.000
161	A	161	GLU	-1	-0.893	-0.942	9.165	-1.359	-1.359	0.000	0.000	0.000
162	A	162	GLY	0	-0.034	-0.021	11.810	0.108	0.108	0.000	0.000	0.000
163	A	163	ARG	1	0.792	0.870	13.707	0.288	0.288	0.000	0.000	0.000
164	A	164	LEU	0	0.011	0.018	16.324	0.036	0.036	0.000	0.000	0.000
165	A	165	ARG	1	0.754	0.874	17.978	0.171	0.171	0.000	0.000	0.000
166	A	166	VAL	0	0.007	-0.002	20.522	0.001	0.001	0.000	0.000	0.000
167	A	167	VAL	0	-0.003	-0.008	23.232	0.008	0.008	0.000	0.000	0.000
168	A	168	THR	0	-0.015	0.001	26.941	0.000	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.011	0.005	29.225	0.004	0.004	0.000	0.000	0.000
170	A	170	THR	0	0.062	0.024	32.875	0.003	0.003	0.000	0.000	0.000
171	A	171	ASP	-1	-0.787	-0.867	35.334	-0.053	-0.053	0.000	0.000	0.000
172	A	172	VAL	0	-0.016	-0.006	35.883	0.004	0.004	0.000	0.000	0.000
173	A	173	ASP	-1	-0.858	-0.949	36.391	-0.062	-0.062	0.000	0.000	0.000
174	A	174	GLY	0	0.015	0.000	33.276	-0.005	-0.005	0.000	0.000	0.000
175	A	175	ILE	0	-0.030	-0.008	30.216	0.003	0.003	0.000	0.000	0.000
176	A	176	VAL	0	0.017	0.022	34.266	0.000	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.002	-0.003	36.399	0.002	0.002	0.000	0.000	0.000
178	A	178	ASP	-1	-0.767	-0.878	38.461	-0.031	-0.031	0.000	0.000	0.000
179	A	179	GLY	0	-0.017	-0.041	41.108	0.000	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.093	-0.050	42.022	0.001	0.001	0.000	0.000	0.000
181	A	181	GLY	0	-0.059	-0.033	44.920	0.002	0.002	0.000	0.000	0.000
182	A	182	GLY	0	-0.010	-0.016	45.565	0.001	0.001	0.000	0.000	0.000
183	A	183	ASP	-1	-0.833	-0.841	42.345	-0.036	-0.036	0.000	0.000	0.000
184	A	184	THR	0	-0.080	-0.020	38.611	-0.001	-0.001	0.000	0.000	0.000
185	A	185	ILE	0	0.030	0.018	34.702	0.000	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.008	0.009	31.465	0.001	0.001	0.000	0.000	0.000
187	A	187	PRO	0	0.002	0.022	32.205	-0.006	-0.006	0.000	0.000	0.000
188	A	188	GLU	-1	-0.810	-0.844	26.818	-0.112	-0.112	0.000	0.000	0.000
189	A	189	VAL	0	-0.002	0.001	25.311	0.008	0.008	0.000	0.000	0.000
190	A	190	ASP	-1	-0.793	-0.898	21.819	-0.103	-0.103	0.000	0.000	0.000
191	A	191	ALA	0	0.009	-0.022	19.851	0.008	0.008	0.000	0.000	0.000
192	A	192	ARG	1	0.810	0.920	14.949	0.139	0.139	0.000	0.000	0.000
193	A	193	SER	0	-0.060	-0.042	20.626	0.014	0.014	0.000	0.000	0.000
194	A	194	PRO	0	0.018	0.029	23.411	0.002	0.002	0.000	0.000	0.000
195	A	195	GLU	-1	-0.754	-0.827	26.334	-0.038	-0.038	0.000	0.000	0.000
196	A	196	GLN	0	0.007	-0.012	29.267	0.003	0.003	0.000	0.000	0.000
197	A	197	ALA	0	0.055	0.036	29.044	0.002	0.002	0.000	0.000	0.000
198	A	198	TYR	0	-0.047	-0.043	26.186	-0.001	-0.001	0.000	0.000	0.000
199	A	199	ALA	0	-0.007	0.000	31.717	0.003	0.003	0.000	0.000	0.000
200	A	200	ALA	0	0.009	0.008	34.271	0.002	0.002	0.000	0.000	0.000
201	A	201	LEU	0	0.045	0.022	31.788	0.000	0.000	0.000	0.000	0.000
202	A	202	TRP	0	-0.079	-0.028	35.760	0.002	0.002	0.000	0.000	0.000
203	A	203	GLY	0	0.010	0.004	37.880	0.002	0.002	0.000	0.000	0.000
204	A	204	SER	0	0.001	0.034	38.706	0.000	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.032	0.010	38.708	-0.002	-0.002	0.000	0.000	0.000
206	A	206	GLU	-1	-0.875	-0.938	40.857	-0.027	-0.027	0.000	0.000	0.000
207	A	207	TRP	0	-0.020	-0.033	43.776	0.002	0.002	0.000	0.000	0.000
208	A	208	ASP	-1	-0.980	-0.962	43.125	-0.038	-0.038	0.000	0.000	0.000
209	A	209	ALA	0	0.001	0.013	39.089	-0.001	-0.001	0.000	0.000	0.000
210	A	210	THR	0	0.030	0.009	37.988	0.001	0.001	0.000	0.000	0.000
211	A	211	GLY	0	-0.032	-0.001	35.047	-0.002	-0.002	0.000	0.000	0.000
212	A	212	ALA	0	0.032	0.002	33.205	-0.003	-0.003	0.000	0.000	0.000
213	A	213	MET	0	0.062	0.031	32.041	-0.008	-0.008	0.000	0.000	0.000
214	A	214	HIS	0	-0.014	-0.006	29.243	-0.004	-0.004	0.000	0.000	0.000
215	A	215	THR	0	-0.028	-0.003	28.409	-0.004	-0.004	0.000	0.000	0.000
216	A	216	LYS	1	0.763	0.863	27.209	0.064	0.064	0.000	0.000	0.000
217	A	217	LEU	0	0.008	0.013	26.324	-0.012	-0.012	0.000	0.000	0.000
218	A	218	ASP	-1	-0.765	-0.843	24.855	-0.071	-0.071	0.000	0.000	0.000
219	A	219	ALA	0	-0.022	-0.004	22.768	-0.011	-0.011	0.000	0.000	0.000
220	A	220	LEU	0	0.000	-0.014	21.447	-0.023	-0.023	0.000	0.000	0.000
221	A	221	VAL	0	0.043	0.028	20.987	-0.019	-0.019	0.000	0.000	0.000
222	A	222	THR	0	-0.054	-0.011	17.771	-0.012	-0.012	0.000	0.000	0.000
223	A	223	CYS	0	0.001	-0.014	16.928	-0.033	-0.033	0.000	0.000	0.000
224	A	224	ALA	0	0.015	0.036	16.492	-0.042	-0.042	0.000	0.000	0.000
225	A	225	ARG	1	0.950	0.979	12.701	0.120	0.120	0.000	0.000	0.000
226	A	226	ARG	1	0.762	0.865	11.631	0.284	0.284	0.000	0.000	0.000
227	A	227	GLY	0	0.007	0.010	12.781	-0.090	-0.090	0.000	0.000	0.000
228	A	228	ALA	0	0.008	0.018	14.415	0.011	0.011	0.000	0.000	0.000
229	A	229	GLU	-1	-0.754	-0.863	17.432	-0.151	-0.151	0.000	0.000	0.000
230	A	230	CYS	0	-0.024	-0.001	20.656	-0.004	-0.004	0.000	0.000	0.000
231	A	231	PHE	0	0.002	0.005	23.348	0.008	0.008	0.000	0.000	0.000
232	A	232	ILE	0	0.021	0.025	27.139	-0.002	-0.002	0.000	0.000	0.000
233	A	233	MET	0	-0.026	-0.012	30.131	0.002	0.002	0.000	0.000	0.000
234	A	234	ARG	1	0.946	0.992	33.185	0.053	0.053	0.000	0.000	0.000
235	A	235	GLY	0	-0.020	-0.005	36.423	-0.003	-0.003	0.000	0.000	0.000
236	A	236	ASP	-1	-0.734	-0.841	36.967	-0.051	-0.051	0.000	0.000	0.000
237	A	237	PRO	0	0.012	0.029	39.559	-0.003	-0.003	0.000	0.000	0.000
238	A	238	GLY	0	-0.028	-0.029	40.293	-0.002	-0.002	0.000	0.000	0.000
239	A	239	SER	0	-0.054	-0.046	38.726	0.000	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.794	-0.838	37.121	-0.080	-0.080	0.000	0.000	0.000
241	A	241	LEU	0	0.035	0.015	32.759	-0.001	-0.001	0.000	0.000	0.000
242	A	242	GLU	-1	-0.704	-0.781	32.340	-0.106	-0.106	0.000	0.000	0.000
243	A	243	PHE	0	0.018	0.016	31.547	-0.007	-0.007	0.000	0.000	0.000
244	A	244	LEU	0	-0.011	-0.003	28.359	-0.008	-0.008	0.000	0.000	0.000
245	A	245	THR	0	-0.049	-0.025	27.047	-0.013	-0.013	0.000	0.000	0.000
246	A	246	ALA	0	-0.010	0.012	26.850	-0.009	-0.009	0.000	0.000	0.000
247	A	247	PRO	0	-0.003	-0.001	25.685	-0.005	-0.005	0.000	0.000	0.000
248	A	248	PHE	0	0.095	0.042	26.021	0.009	0.009	0.000	0.000	0.000
249	A	249	SER	0	0.001	-0.008	27.762	0.006	0.006	0.000	0.000	0.000
250	A	250	SER	0	-0.091	-0.045	29.779	0.009	0.009	0.000	0.000	0.000
251	A	251	TRP	0	-0.002	0.018	27.863	0.006	0.006	0.000	0.000	0.000
252	A	252	PRO	0	0.006	0.014	33.027	0.005	0.005	0.000	0.000	0.000
253	A	253	ALA	0	0.046	0.018	36.248	-0.001	-0.001	0.000	0.000	0.000
254	A	254	HIS	0	-0.023	-0.002	38.409	0.002	0.002	0.000	0.000	0.000
255	A	255	VAL	0	0.029	0.040	33.386	0.002	0.002	0.000	0.000	0.000
256	A	256	ARG	1	0.878	0.941	35.563	0.060	0.060	0.000	0.000	0.000
257	A	257	SER	0	0.043	0.005	30.793	-0.005	-0.005	0.000	0.000	0.000
258	A	258	THR	0	0.013	0.007	28.846	0.005	0.005	0.000	0.000	0.000
259	A	259	ARG	1	0.813	0.912	23.418	0.129	0.129	0.000	0.000	0.000
260	A	260	ILE	0	0.022	-0.005	22.382	0.006	0.006	0.000	0.000	0.000
261	A	261	THR	0	-0.034	-0.028	20.444	-0.020	-0.020	0.000	0.000	0.000
262	A	262	THR	0	0.015	0.020	15.801	0.022	0.022	0.000	0.000	0.000
263	A	263	NME	0	-0.014	-0.015	18.957	-0.012	-0.012	0.000	0.000	0.000
264	A	2811	POP	-4	-3.082	-3.493	34.325	-0.259	-0.259	0.000	0.000	0.000
265	A	2812	HOH	0	0.008	0.002	29.173	-0.001	-0.001	0.000	0.000	0.000
266	A	2813	HOH	0	-0.011	-0.007	31.575	-0.002	-0.002	0.000	0.000	0.000
267	A	2814	HOH	0	-0.005	0.002	25.084	-0.005	-0.005	0.000	0.000	0.000
268	A	2815	HOH	0	-0.011	-0.015	26.233	0.003	0.003	0.000	0.000	0.000
269	A	2816	HOH	0	-0.059	-0.060	32.905	-0.002	-0.002	0.000	0.000	0.000
270	A	2817	HOH	0	-0.001	-0.005	20.313	0.001	0.001	0.000	0.000	0.000
271	A	2818	HOH	0	-0.024	-0.017	33.143	-0.001	-0.001	0.000	0.000	0.000
272	A	2819	HOH	0	-0.046	-0.043	25.240	-0.001	-0.001	0.000	0.000	0.000
273	A	2820	HOH	0	-0.032	-0.020	31.707	0.000	0.000	0.000	0.000	0.000
274	A	2822	HOH	0	-0.013	-0.012	37.382	-0.002	-0.002	0.000	0.000	0.000
275	A	2823	HOH	0	0.039	0.021	32.805	0.000	0.000	0.000	0.000	0.000
276	A	2824	HOH	0	0.009	0.005	14.262	0.022	0.022	0.000	0.000	0.000
277	A	2825	HOH	0	0.006	-0.003	18.104	0.004	0.004	0.000	0.000	0.000
278	A	2826	HOH	0	0.001	-0.005	36.454	0.000	0.000	0.000	0.000	0.000
279	A	2827	HOH	0	0.011	-0.005	31.167	0.003	0.003	0.000	0.000	0.000
280	A	2828	HOH	0	-0.030	-0.022	15.814	-0.008	-0.008	0.000	0.000	0.000
281	A	2829	HOH	0	0.010	0.002	17.551	-0.001	-0.001	0.000	0.000	0.000
282	A	2830	HOH	0	-0.017	-0.022	32.548	-0.001	-0.001	0.000	0.000	0.000
283	A	2831	HOH	0	-0.053	-0.059	41.195	-0.001	-0.001	0.000	0.000	0.000
284	A	2832	HOH	0	0.015	-0.003	17.334	0.005	0.005	0.000	0.000	0.000
285	A	2833	HOH	0	-0.009	0.001	28.860	0.004	0.004	0.000	0.000	0.000
286	A	2834	HOH	0	-0.010	-0.024	21.037	-0.008	-0.008	0.000	0.000	0.000
287	A	2835	HOH	0	-0.029	-0.020	12.679	0.029	0.029	0.000	0.000	0.000
288	A	2836	HOH	0	-0.024	-0.020	22.988	0.003	0.003	0.000	0.000	0.000
289	A	2837	HOH	0	-0.014	-0.027	40.872	0.001	0.001	0.000	0.000	0.000
290	A	2838	HOH	0	-0.010	-0.009	13.676	0.024	0.024	0.000	0.000	0.000
291	A	2839	HOH	0	-0.011	0.000	23.493	0.006	0.006	0.000	0.000	0.000
292	A	2840	HOH	0	-0.027	-0.028	27.472	-0.001	-0.001	0.000	0.000	0.000
293	A	2841	HOH	0	-0.019	-0.011	12.885	0.029	0.029	0.000	0.000	0.000
294	A	2842	HOH	0	-0.031	-0.025	38.077	0.001	0.001	0.000	0.000	0.000
295	A	2843	HOH	0	-0.030	-0.017	24.928	-0.004	-0.004	0.000	0.000	0.000
296	A	2844	HOH	0	0.014	0.004	23.360	-0.001	-0.001	0.000	0.000	0.000
297	A	2845	HOH	0	-0.016	-0.018	41.636	0.001	0.001	0.000	0.000	0.000
298	A	2846	HOH	0	-0.027	-0.029	25.321	0.003	0.003	0.000	0.000	0.000
299	A	2847	HOH	0	0.019	0.023	32.231	-0.001	-0.001	0.000	0.000	0.000
300	A	2848	HOH	0	-0.035	-0.034	17.267	0.006	0.006	0.000	0.000	0.000
301	A	2849	HOH	0	-0.013	-0.011	35.841	-0.001	-0.001	0.000	0.000	0.000
302	A	2850	HOH	0	-0.022	-0.020	36.163	-0.001	-0.001	0.000	0.000	0.000
303	A	2851	HOH	0	-0.015	-0.019	39.215	0.001	0.001	0.000	0.000	0.000
304	A	2852	HOH	0	-0.016	-0.018	16.125	0.003	0.003	0.000	0.000	0.000
305	A	2853	HOH	0	-0.050	-0.037	33.605	0.001	0.001	0.000	0.000	0.000
306	A	2854	HOH	0	-0.039	-0.025	29.389	-0.002	-0.002	0.000	0.000	0.000
307	A	2855	HOH	0	-0.013	-0.019	28.474	0.002	0.002	0.000	0.000	0.000
308	A	2856	HOH	0	-0.024	-0.028	15.703	0.009	0.009	0.000	0.000	0.000
309	A	2857	HOH	0	-0.042	-0.027	30.508	0.001	0.001	0.000	0.000	0.000
310	A	2858	HOH	0	-0.044	-0.037	31.150	0.000	0.000	0.000	0.000	0.000
311	A	2859	HOH	0	-0.006	-0.005	23.859	-0.001	-0.001	0.000	0.000	0.000
312	A	2861	HOH	0	-0.027	-0.022	24.395	-0.001	-0.001	0.000	0.000	0.000
313	A	2862	HOH	0	-0.033	-0.023	41.061	0.000	0.000	0.000	0.000	0.000
314	A	2863	HOH	0	-0.025	-0.002	24.710	0.001	0.001	0.000	0.000	0.000
315	A	2864	HOH	0	0.012	0.011	28.001	-0.001	-0.001	0.000	0.000	0.000
316	A	2865	HOH	0	-0.053	-0.042	35.430	0.000	0.000	0.000	0.000	0.000
317	A	2866	HOH	0	-0.052	-0.053	45.636	-0.001	-0.001	0.000	0.000	0.000
318	A	2867	HOH	0	0.029	0.018	48.486	0.000	0.000	0.000	0.000	0.000
319	A	2869	HOH	0	-0.029	-0.027	41.999	0.000	0.000	0.000	0.000	0.000
320	A	2870	HOH	0	-0.010	-0.014	27.385	-0.003	-0.003	0.000	0.000	0.000
321	A	2871	HOH	0	-0.039	-0.034	18.079	0.005	0.005	0.000	0.000	0.000
322	A	2872	HOH	0	-0.046	-0.032	42.998	0.000	0.000	0.000	0.000	0.000
323	A	2873	HOH	0	0.041	0.053	34.394	0.002	0.002	0.000	0.000	0.000
324	A	2874	HOH	0	0.007	0.004	45.586	0.000	0.000	0.000	0.000	0.000
325	A	2876	HOH	0	0.002	0.008	43.607	0.001	0.001	0.000	0.000	0.000
326	A	2877	HOH	0	-0.021	-0.016	20.073	-0.008	-0.008	0.000	0.000	0.000
327	A	2878	HOH	0	-0.002	-0.003	31.007	0.001	0.001	0.000	0.000	0.000
328	A	2879	HOH	0	-0.024	-0.011	46.287	-0.001	-0.001	0.000	0.000	0.000
329	A	2880	HOH	0	-0.034	-0.024	38.920	0.000	0.000	0.000	0.000	0.000
330	A	2882	HOH	0	-0.015	-0.013	42.631	0.000	0.000	0.000	0.000	0.000
331	A	2883	HOH	0	0.039	0.032	45.908	-0.001	-0.001	0.000	0.000	0.000
332	A	2884	HOH	0	-0.035	-0.029	24.802	-0.003	-0.003	0.000	0.000	0.000
333	A	2885	HOH	0	-0.005	-0.002	31.024	0.000	0.000	0.000	0.000	0.000
334	A	2886	HOH	0	-0.003	-0.011	31.052	0.002	0.002	0.000	0.000	0.000
335	A	2887	HOH	0	-0.038	-0.034	30.139	0.001	0.001	0.000	0.000	0.000
336	A	2888	HOH	0	0.008	0.004	19.748	-0.006	-0.006	0.000	0.000	0.000
337	A	2889	HOH	0	-0.024	-0.020	41.120	0.001	0.001	0.000	0.000	0.000
338	A	2890	HOH	0	-0.019	-0.035	34.966	-0.001	-0.001	0.000	0.000	0.000
339	A	2891	HOH	0	-0.016	-0.008	33.908	0.000	0.000	0.000	0.000	0.000
340	A	2892	HOH	0	0.013	0.013	46.375	0.000	0.000	0.000	0.000	0.000
341	A	2893	HOH	0	0.007	0.003	18.912	-0.010	-0.010	0.000	0.000	0.000
342	A	2894	HOH	0	-0.007	0.000	19.351	0.008	0.008	0.000	0.000	0.000
343	A	2895	HOH	0	-0.023	-0.034	28.939	-0.001	-0.001	0.000	0.000	0.000
344	A	2896	HOH	0	-0.006	-0.008	21.286	-0.004	-0.004	0.000	0.000	0.000
345	A	2897	HOH	0	0.080	0.072	14.718	-0.004	-0.004	0.000	0.000	0.000
346	A	2898	HOH	0	0.057	0.032	27.195	-0.001	-0.001	0.000	0.000	0.000
347	A	2899	HOH	0	-0.031	-0.064	25.159	0.004	0.004	0.000	0.000	0.000
348	A	2900	HOH	0	-0.052	-0.038	16.379	-0.015	-0.015	0.000	0.000	0.000
349	A	2901	HOH	0	-0.013	-0.012	34.116	0.000	0.000	0.000	0.000	0.000
350	A	2902	HOH	0	0.040	0.023	39.955	-0.001	-0.001	0.000	0.000	0.000
351	A	2903	HOH	0	-0.034	-0.017	36.523	0.002	0.002	0.000	0.000	0.000
352	A	2904	HOH	0	0.012	0.000	31.847	0.001	0.001	0.000	0.000	0.000
353	A	2905	HOH	0	-0.055	-0.043	38.241	0.002	0.002	0.000	0.000	0.000
354	A	2906	HOH	0	0.004	0.010	42.600	-0.001	-0.001	0.000	0.000	0.000
355	A	2907	HOH	0	0.015	0.013	29.184	0.002	0.002	0.000	0.000	0.000
356	A	2908	HOH	0	0.003	0.005	39.830	-0.001	-0.001	0.000	0.000	0.000
357	A	2909	HOH	0	-0.040	-0.039	46.921	-0.001	-0.001	0.000	0.000	0.000
358	A	2910	HOH	0	0.007	-0.008	17.338	0.006	0.006	0.000	0.000	0.000
359	A	2911	HOH	0	0.008	0.015	27.268	-0.002	-0.002	0.000	0.000	0.000
360	A	2912	HOH	0	0.000	-0.005	40.189	-0.001	-0.001	0.000	0.000	0.000
361	A	2913	HOH	0	-0.036	-0.023	30.430	-0.003	-0.003	0.000	0.000	0.000
362	A	2914	HOH	0	-0.007	-0.003	25.150	-0.005	-0.005	0.000	0.000	0.000
363	A	2915	HOH	0	-0.016	-0.016	40.364	0.001	0.001	0.000	0.000	0.000
364	A	2916	HOH	0	-0.015	-0.007	9.032	0.023	0.023	0.000	0.000	0.000
365	A	2917	HOH	0	-0.004	0.002	10.428	0.038	0.038	0.000	0.000	0.000
366	A	2918	HOH	0	-0.032	-0.026	41.165	0.002	0.002	0.000	0.000	0.000
367	A	2920	HOH	0	0.013	0.005	6.837	0.210	0.210	0.000	0.000	0.000
368	A	2926	HOH	0	-0.015	-0.013	20.862	0.006	0.006	0.000	0.000	0.000
369	A	2929	HOH	0	0.036	0.023	35.049	-0.002	-0.002	0.000	0.000	0.000
370	A	2930	HOH	0	0.005	-0.007	35.363	-0.001	-0.001	0.000	0.000	0.000
371	A	2932	HOH	0	-0.028	-0.031	37.533	0.001	0.001	0.000	0.000	0.000
372	A	2935	HOH	0	-0.013	-0.013	43.777	0.000	0.000	0.000	0.000	0.000
373	A	2937	HOH	0	-0.040	-0.033	30.369	0.000	0.000	0.000	0.000	0.000
374	A	2939	HOH	0	-0.003	-0.019	36.599	0.001	0.001	0.000	0.000	0.000
375	A	2941	HOH	0	-0.030	-0.022	34.626	0.001	0.001	0.000	0.000	0.000
376	A	2943	HOH	0	0.024	0.021	27.847	0.002	0.002	0.000	0.000	0.000
377	A	2945	HOH	0	-0.004	-0.012	39.484	0.000	0.000	0.000	0.000	0.000
378	A	2946	HOH	0	0.049	0.057	9.536	0.058	0.058	0.000	0.000	0.000
379	A	2947	HOH	0	-0.025	-0.012	41.770	0.001	0.001	0.000	0.000	0.000
380	A	2948	HOH	0	0.009	0.005	40.538	-0.001	-0.001	0.000	0.000	0.000
381	A	2949	HOH	0	-0.019	-0.015	36.714	0.000	0.000	0.000	0.000	0.000
382	A	2950	HOH	0	-0.019	-0.017	12.547	0.037	0.037	0.000	0.000	0.000
383	A	2951	HOH	0	-0.046	-0.035	32.016	0.002	0.002	0.000	0.000	0.000
384	A	2952	HOH	0	-0.030	-0.015	31.140	0.000	0.000	0.000	0.000	0.000
385	A	2953	HOH	0	0.025	0.018	41.414	-0.001	-0.001	0.000	0.000	0.000
386	A	2955	HOH	0	-0.021	-0.019	18.325	-0.010	-0.010	0.000	0.000	0.000
387	A	2956	HOH	0	-0.041	-0.032	40.572	0.001	0.001	0.000	0.000	0.000
388	A	2957	HOH	0	0.047	0.030	39.438	0.000	0.000	0.000	0.000	0.000
389	A	2961	HOH	0	0.002	0.001	36.966	-0.001	-0.001	0.000	0.000	0.000
390	A	2962	HOH	0	-0.005	-0.011	33.988	0.001	0.001	0.000	0.000	0.000
391	A	2964	HOH	0	-0.016	-0.044	36.884	-0.001	-0.001	0.000	0.000	0.000
392	A	2965	HOH	0	0.025	0.029	40.495	0.001	0.001	0.000	0.000	0.000
393	A	2966	HOH	0	-0.053	-0.045	40.512	0.000	0.000	0.000	0.000	0.000
394	A	2970	HOH	0	-0.036	-0.024	34.751	0.000	0.000	0.000	0.000	0.000
395	A	2971	HOH	0	-0.019	-0.013	37.372	0.000	0.000	0.000	0.000	0.000
396	A	2972	HOH	0	-0.028	-0.037	37.078	0.000	0.000	0.000	0.000	0.000
397	A	2974	HOH	0	-0.044	-0.028	43.238	0.001	0.001	0.000	0.000	0.000
398	A	2980	HOH	0	-0.017	-0.017	32.953	0.000	0.000	0.000	0.000	0.000
399	A	2983	HOH	0	-0.027	-0.010	31.339	0.000	0.000	0.000	0.000	0.000
400	A	2984	HOH	0	-0.008	-0.016	42.177	0.000	0.000	0.000	0.000	0.000
401	A	2985	HOH	0	-0.042	-0.042	14.006	0.008	0.008	0.000	0.000	0.000
402	A	2986	HOH	0	0.039	0.025	15.319	-0.008	-0.008	0.000	0.000	0.000
403	A	2987	HOH	0	-0.064	-0.035	43.386	0.001	0.001	0.000	0.000	0.000
404	A	2988	HOH	0	-0.054	-0.040	43.462	0.000	0.000	0.000	0.000	0.000
405	A	2989	HOH	0	0.032	0.029	9.877	0.065	0.065	0.000	0.000	0.000
406	A	2990	HOH	0	-0.008	0.002	9.733	0.092	0.092	0.000	0.000	0.000
407	A	2991	HOH	0	-0.014	-0.013	32.029	0.002	0.002	0.000	0.000	0.000
408	A	2992	HOH	0	-0.053	-0.045	41.861	0.000	0.000	0.000	0.000	0.000
409	A	2996	HOH	0	-0.054	-0.042	23.284	0.002	0.002	0.000	0.000	0.000
410	A	2997	HOH	0	-0.038	-0.023	13.674	0.011	0.011	0.000	0.000	0.000
411	A	2998	HOH	0	-0.045	-0.036	14.828	-0.010	-0.010	0.000	0.000	0.000
412	A	2999	HOH	0	-0.050	-0.044	33.641	0.000	0.000	0.000	0.000	0.000
413	A	3000	HOH	0	-0.012	-0.013	15.596	-0.001	-0.001	0.000	0.000	0.000
414	A	3001	HOH	0	-0.052	-0.025	34.323	0.002	0.002	0.000	0.000	0.000
415	A	3002	HOH	0	0.000	-0.014	43.145	0.000	0.000	0.000	0.000	0.000
416	A	3003	HOH	0	-0.045	-0.036	48.080	0.001	0.001	0.000	0.000	0.000
417	A	3006	HOH	0	-0.009	-0.023	24.049	-0.001	-0.001	0.000	0.000	0.000
418	A	3007	HOH	0	-0.031	-0.029	40.928	0.001	0.001	0.000	0.000	0.000
419	A	3008	HOH	0	0.011	0.013	23.657	-0.005	-0.005	0.000	0.000	0.000
420	A	3010	HOH	0	-0.028	-0.018	36.212	0.001	0.001	0.000	0.000	0.000
421	A	3012	HOH	0	-0.037	-0.027	21.672	0.006	0.006	0.000	0.000	0.000
422	A	3014	HOH	0	-0.039	-0.023	48.576	0.001	0.001	0.000	0.000	0.000
423	A	3015	HOH	0	0.030	0.031	35.759	0.000	0.000	0.000	0.000	0.000
424	A	3016	HOH	0	-0.018	-0.033	25.860	-0.001	-0.001	0.000	0.000	0.000
425	A	3017	HOH	0	-0.018	-0.018	40.061	0.001	0.001	0.000	0.000	0.000
426	A	3018	HOH	0	0.002	-0.016	11.411	-0.011	-0.011	0.000	0.000	0.000
427	A	3022	HOH	0	-0.048	-0.063	31.856	-0.002	-0.002	0.000	0.000	0.000
428	A	3023	HOH	0	-0.016	-0.019	36.227	0.000	0.000	0.000	0.000	0.000
429	A	3024	HOH	0	0.002	0.027	32.512	-0.002	-0.002	0.000	0.000	0.000
430	A	3025	HOH	0	-0.037	-0.028	40.455	0.000	0.000	0.000	0.000	0.000
431	A	3027	HOH	0	-0.010	-0.002	32.590	0.001	0.001	0.000	0.000	0.000
432	A	3028	HOH	0	-0.071	-0.067	36.033	0.002	0.002	0.000	0.000	0.000
433	A	3029	HOH	0	-0.040	-0.029	21.849	-0.004	-0.004	0.000	0.000	0.000
434	A	3030	HOH	0	-0.037	-0.021	21.654	0.000	0.000	0.000	0.000	0.000
435	A	3031	HOH	0	-0.075	-0.079	43.739	-0.001	-0.001	0.000	0.000	0.000
436	A	3036	HOH	0	-0.053	-0.063	29.962	0.002	0.002	0.000	0.000	0.000
437	A	3039	HOH	0	-0.085	-0.087	36.084	0.001	0.001	0.000	0.000	0.000
438	A	3041	HOH	0	-0.105	-0.087	36.767	0.000	0.000	0.000	0.000	0.000
439	A	3042	HOH	0	-0.025	-0.047	37.446	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-9:ACE)