FMO DATABASE

FMODB ID: X1NRZ

Calculation Name: 3DWV-A-Xray23

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DWV

Chain ID: A

ChEMBL ID:

UniProt ID: Q869A5

Base Structure: X-ray

Registration Date: 2018-06-07

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	258
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1966891.530176
FMO2-HF: Nuclear repulsion	1895964.804717
FMO2-HF: Total energy	-70926.725459
FMO2-MP2: Total energy	-71132.22661

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:8:ACE)

Summations of interaction energy for fragment #1(A:8: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.
0.579	2.759	0.274	-1.198	-1.256	-0.006

Interaction energy analysis for fragmet #1(A:8:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.006

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	10	SER	0	-0.006	0.006	3.816	0.137	1.617	-0.017	-0.695	-0.768	-0.002
4	A	11	ALA	0	0.024	0.006	4.586	0.209	0.314	-0.001	-0.010	-0.094	0.000
5	A	12	ALA	0	-0.080	-0.018	6.030	0.111	0.111	0.000	0.000	0.000	0.000
6	A	13	SER	0	-0.018	-0.013	7.569	0.161	0.161	0.000	0.000	0.000	0.000
7	A	14	SER	0	0.026	0.015	10.973	0.097	0.097	0.000	0.000	0.000	0.000
8	A	15	ILE	0	0.015	-0.014	11.424	-0.110	-0.110	0.000	0.000	0.000	0.000
9	A	16	PHE	0	-0.026	0.005	12.849	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.838	-0.906	7.897	-0.486	-0.486	0.000	0.000	0.000	0.000
11	A	18	PHE	0	-0.066	-0.036	7.051	-0.154	-0.154	0.000	0.000	0.000	0.000
12	A	19	GLU	-1	-0.819	-0.848	10.019	-0.078	-0.078	0.000	0.000	0.000	0.000
13	A	20	VAL	0	-0.040	-0.043	11.941	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	21	LEU	0	0.039	0.037	15.418	0.034	0.034	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.730	-0.873	18.229	-0.105	-0.105	0.000	0.000	0.000	0.000
16	A	23	ALA	0	-0.063	-0.023	21.781	0.002	0.002	0.000	0.000	0.000	0.000
17	A	24	ASP	-1	-0.884	-0.926	24.378	-0.066	-0.066	0.000	0.000	0.000	0.000
18	A	25	HIS	0	-0.069	-0.037	20.973	0.002	0.002	0.000	0.000	0.000	0.000
19	A	26	LYS	1	0.850	0.927	21.224	0.080	0.080	0.000	0.000	0.000	0.000
20	A	27	PRO	0	0.043	0.009	17.728	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	28	TYR	0	-0.006	-0.012	18.194	0.019	0.019	0.000	0.000	0.000	0.000
22	A	29	ASN	0	0.055	0.035	18.210	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.065	0.030	15.069	0.012	0.012	0.000	0.000	0.000	0.000
24	A	31	VAL	0	0.004	-0.008	17.281	0.000	0.000	0.000	0.000	0.000	0.000
25	A	32	GLN	0	-0.103	-0.055	18.841	0.021	0.021	0.000	0.000	0.000	0.000
26	A	33	HIS	0	0.012	0.024	21.200	0.005	0.005	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.988	0.996	16.583	0.164	0.164	0.000	0.000	0.000	0.000
28	A	35	GLY	0	-0.003	0.006	21.204	0.016	0.016	0.000	0.000	0.000	0.000
29	A	36	SER	0	0.021	0.047	23.930	0.015	0.015	0.000	0.000	0.000	0.000
30	A	37	PRO	0	-0.025	0.023	23.722	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	38	LEU	0	-0.016	-0.005	20.183	0.007	0.007	0.000	0.000	0.000	0.000
32	A	39	LEU	0	-0.014	-0.001	23.357	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	40	ILE	0	-0.022	-0.010	18.001	0.007	0.007	0.000	0.000	0.000	0.000
34	A	41	TYR	0	0.032	0.013	21.754	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	42	ASN	0	-0.046	-0.005	20.887	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	43	VAL	0	-0.002	-0.002	22.639	0.015	0.015	0.000	0.000	0.000	0.000
37	A	44	ALA	0	0.070	0.039	24.963	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	45	SER	0	-0.035	0.011	27.518	0.001	0.001	0.000	0.000	0.000	0.000
39	A	46	LYS	1	0.893	0.955	30.815	0.059	0.059	0.000	0.000	0.000	0.000
40	A	95	CYS	0	0.012	0.025	33.937	0.002	0.002	0.000	0.000	0.000	0.000
41	A	48	GLY	0	0.054	0.046	36.010	0.004	0.004	0.000	0.000	0.000	0.000
42	A	49	TYR	0	-0.058	-0.046	36.229	0.001	0.001	0.000	0.000	0.000	0.000
43	A	50	THR	0	0.020	0.005	31.969	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	51	LYS	1	0.942	0.965	31.803	0.080	0.080	0.000	0.000	0.000	0.000
45	A	52	GLY	0	0.108	0.077	34.770	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	53	GLY	0	0.023	0.020	31.114	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	54	TYR	0	-0.006	-0.017	31.611	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.859	-0.929	32.951	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.000	0.010	31.662	0.004	0.004	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.028	0.021	29.266	0.000	0.000	0.000	0.000	0.000	0.000
51	A	58	THR	0	-0.029	-0.025	30.942	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	59	THR	0	-0.017	-0.006	33.614	0.004	0.004	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.003	-0.001	30.354	0.003	0.003	0.000	0.000	0.000	0.000
54	A	61	TYR	0	-0.012	-0.016	29.285	0.000	0.000	0.000	0.000	0.000	0.000
55	A	62	ASN	0	-0.022	-0.037	31.970	0.001	0.001	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.784	0.899	35.447	0.073	0.073	0.000	0.000	0.000	0.000
57	A	64	TYR	0	-0.010	-0.037	32.225	0.004	0.004	0.000	0.000	0.000	0.000
58	A	65	LYS	1	0.911	0.975	31.450	0.069	0.069	0.000	0.000	0.000	0.000
59	A	66	SER	0	-0.031	-0.008	32.500	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	67	GLN	0	-0.028	-0.020	33.182	0.005	0.005	0.000	0.000	0.000	0.000
61	A	68	GLY	0	0.061	0.070	29.809	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	69	PHE	0	-0.024	-0.003	27.035	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	70	THR	0	0.018	-0.021	24.511	0.005	0.005	0.000	0.000	0.000	0.000
64	A	71	VAL	0	-0.007	0.003	25.625	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	72	LEU	0	0.008	0.008	20.107	0.006	0.006	0.000	0.000	0.000	0.000
66	A	73	ALA	0	-0.011	-0.016	23.056	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	74	PHE	0	0.063	0.020	16.750	0.001	0.001	0.000	0.000	0.000	0.000
68	A	75	PRO	0	-0.041	-0.023	21.215	0.000	0.000	0.000	0.000	0.000	0.000
69	A	76	SER	0	0.056	0.009	21.254	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	77	ASN	0	-0.005	-0.021	19.153	0.017	0.017	0.000	0.000	0.000	0.000
71	A	78	GLN	0	-0.011	0.003	22.715	0.005	0.005	0.000	0.000	0.000	0.000
72	A	79	PHE	0	0.033	0.045	20.196	0.012	0.012	0.000	0.000	0.000	0.000
73	A	80	GLY	0	0.077	0.025	21.637	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	81	GLY	0	0.053	0.041	23.169	0.002	0.002	0.000	0.000	0.000	0.000
75	A	82	GLN	0	-0.038	0.012	20.061	0.013	0.013	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.740	-0.831	19.769	-0.215	-0.215	0.000	0.000	0.000	0.000
77	A	84	PRO	0	-0.058	-0.031	21.595	0.010	0.010	0.000	0.000	0.000	0.000
78	A	85	GLY	0	-0.002	-0.006	24.600	0.007	0.007	0.000	0.000	0.000	0.000
79	A	86	ASN	0	0.041	0.030	28.350	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	87	GLU	-1	-0.869	-0.930	28.505	-0.072	-0.072	0.000	0.000	0.000	0.000
81	A	88	GLU	-1	-0.884	-0.974	30.194	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.891	-0.949	32.777	-0.074	-0.074	0.000	0.000	0.000	0.000
83	A	90	ILE	0	-0.051	-0.063	30.643	0.002	0.002	0.000	0.000	0.000	0.000
84	A	91	LYS	1	0.883	0.973	33.641	0.052	0.052	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.967	-0.966	35.460	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	93	PHE	0	-0.016	0.001	37.400	0.003	0.003	0.000	0.000	0.000	0.000
87	A	94	VAL	0	0.010	0.005	37.272	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	96	THR	0	-0.046	-0.031	35.279	0.001	0.001	0.000	0.000	0.000	0.000
89	A	97	LYS	1	1.003	1.011	30.169	0.065	0.065	0.000	0.000	0.000	0.000
90	A	98	PHE	0	0.049	0.031	28.366	0.005	0.005	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.882	0.949	31.017	0.060	0.060	0.000	0.000	0.000	0.000
92	A	100	ALA	0	0.051	0.022	30.199	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.790	-0.882	32.277	-0.066	-0.066	0.000	0.000	0.000	0.000
94	A	102	PHE	0	0.000	0.029	27.478	0.001	0.001	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.035	0.010	24.757	0.003	0.003	0.000	0.000	0.000	0.000
96	A	104	ILE	0	-0.043	-0.011	24.743	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	105	MET	0	-0.005	0.021	19.846	0.007	0.007	0.000	0.000	0.000	0.000
98	A	106	ALA	0	0.041	0.028	19.798	0.013	0.013	0.000	0.000	0.000	0.000
99	A	107	LYS	1	0.849	0.937	19.910	0.080	0.080	0.000	0.000	0.000	0.000
100	A	108	ILE	0	-0.002	0.010	15.992	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	109	ASN	0	-0.018	0.003	16.081	0.029	0.029	0.000	0.000	0.000	0.000
102	A	110	VAL	0	-0.032	-0.021	15.765	-0.044	-0.044	0.000	0.000	0.000	0.000
103	A	111	ASN	0	-0.070	-0.039	16.484	-0.065	-0.065	0.000	0.000	0.000	0.000
104	A	112	GLY	0	0.080	0.032	17.044	0.010	0.010	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.853	-0.909	14.087	-0.148	-0.148	0.000	0.000	0.000	0.000
106	A	114	ASN	0	0.076	0.047	12.631	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	115	ALA	0	-0.086	-0.023	12.670	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	116	HIS	0	0.051	0.040	11.264	-0.152	-0.152	0.000	0.000	0.000	0.000
109	A	117	PRO	0	0.061	0.019	6.670	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	118	LEU	0	0.056	0.023	8.858	-0.118	-0.118	0.000	0.000	0.000	0.000
111	A	119	TYR	0	0.035	0.018	11.303	0.049	0.049	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.790	-0.839	9.444	-0.473	-0.473	0.000	0.000	0.000	0.000
113	A	121	TYR	0	-0.001	-0.045	9.079	0.020	0.020	0.000	0.000	0.000	0.000
114	A	122	MET	0	0.010	0.020	10.762	0.114	0.114	0.000	0.000	0.000	0.000
115	A	123	LYS	1	0.791	0.891	14.362	0.424	0.424	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.889	0.939	8.283	1.196	1.196	0.000	0.000	0.000	0.000
117	A	125	THR	0	0.041	0.033	13.203	0.045	0.045	0.000	0.000	0.000	0.000
118	A	126	LYS	1	0.822	0.924	15.317	0.266	0.266	0.000	0.000	0.000	0.000
119	A	127	PRO	0	0.045	0.036	18.359	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	128	GLY	0	0.028	0.015	19.424	0.015	0.015	0.000	0.000	0.000	0.000
121	A	129	ILE	0	0.056	0.016	23.053	0.000	0.000	0.000	0.000	0.000	0.000
122	A	130	LEU	0	-0.007	0.009	25.956	0.009	0.009	0.000	0.000	0.000	0.000
123	A	131	ALA	0	0.012	-0.001	25.227	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	132	THR	0	0.023	0.002	20.661	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	133	LYS	1	1.001	1.005	14.153	0.336	0.336	0.000	0.000	0.000	0.000
126	A	134	ALA	0	-0.004	0.007	18.933	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	135	ILE	0	0.002	0.003	18.874	0.012	0.012	0.000	0.000	0.000	0.000
128	A	136	LYS	1	0.869	0.951	21.503	0.175	0.175	0.000	0.000	0.000	0.000
129	A	137	TRP	0	0.049	0.021	25.142	0.012	0.012	0.000	0.000	0.000	0.000
130	A	138	ASN	0	0.109	0.060	25.432	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	139	PHE	0	0.007	-0.006	26.135	0.007	0.007	0.000	0.000	0.000	0.000
132	A	140	THR	0	-0.030	-0.006	22.501	0.008	0.008	0.000	0.000	0.000	0.000
133	A	141	SER	0	0.018	0.013	23.043	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	142	PHE	0	-0.005	0.005	18.683	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	143	LEU	0	0.007	0.010	21.441	0.006	0.006	0.000	0.000	0.000	0.000
136	A	144	ILE	0	-0.032	0.000	17.867	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.808	-0.914	20.277	-0.177	-0.177	0.000	0.000	0.000	0.000
138	A	146	ARG	1	0.961	0.965	21.256	0.089	0.089	0.000	0.000	0.000	0.000
139	A	147	ASP	-1	-0.900	-0.928	18.461	-0.143	-0.143	0.000	0.000	0.000	0.000
140	A	148	GLY	0	-0.024	-0.027	16.854	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	149	VAL	0	0.021	0.012	15.950	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	150	PRO	0	-0.025	-0.015	15.096	0.041	0.041	0.000	0.000	0.000	0.000
143	A	151	VAL	0	0.028	0.020	18.210	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.875	-0.947	21.429	-0.129	-0.129	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.770	0.882	18.820	0.226	0.226	0.000	0.000	0.000	0.000
146	A	154	PHE	0	0.030	0.017	23.075	0.015	0.015	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.035	-0.020	25.922	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	156	PRO	0	0.038	0.013	27.786	0.003	0.003	0.000	0.000	0.000	0.000
149	A	157	GLY	0	0.030	0.034	29.880	0.005	0.005	0.000	0.000	0.000	0.000
150	A	158	ALA	0	-0.069	-0.017	30.356	0.006	0.006	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.058	0.051	32.325	0.001	0.001	0.000	0.000	0.000	0.000
152	A	160	VAL	0	0.085	0.021	33.658	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.936	0.982	34.539	0.063	0.063	0.000	0.000	0.000	0.000
154	A	162	ASP	-1	-0.837	-0.917	32.517	-0.087	-0.087	0.000	0.000	0.000	0.000
155	A	163	ILE	0	-0.030	-0.015	28.704	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.779	-0.869	30.780	-0.077	-0.077	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.912	-0.950	32.892	-0.075	-0.075	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.919	0.989	27.876	0.108	0.108	0.000	0.000	0.000	0.000
159	A	167	LEU	0	0.003	0.000	27.962	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	168	ILE	0	0.030	0.013	29.738	0.001	0.001	0.000	0.000	0.000	0.000
161	A	169	PRO	0	-0.018	-0.009	30.509	0.003	0.003	0.000	0.000	0.000	0.000
162	A	170	LEU	0	-0.084	-0.043	25.113	0.000	0.000	0.000	0.000	0.000	0.000
163	A	171	LEU	0	-0.042	-0.009	28.601	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	172	NME	0	-0.048	-0.008	30.807	0.004	0.004	0.000	0.000	0.000	0.000
165	A	3008	HOH	0	-0.012	-0.004	26.851	0.005	0.005	0.000	0.000	0.000	0.000
166	A	3010	HOH	0	0.034	0.041	44.403	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	3011	HOH	0	-0.006	-0.021	20.475	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	3012	HOH	0	-0.001	0.000	16.831	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	3013	HOH	0	-0.045	-0.026	39.233	0.001	0.001	0.000	0.000	0.000	0.000
170	A	3019	HOH	0	0.015	0.015	38.534	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	3022	HOH	0	-0.036	-0.020	22.052	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	3028	HOH	0	-0.037	-0.055	34.651	0.002	0.002	0.000	0.000	0.000	0.000
173	A	3030	HOH	0	-0.001	-0.016	22.746	0.002	0.002	0.000	0.000	0.000	0.000
174	A	3035	HOH	0	-0.003	-0.010	23.888	0.003	0.003	0.000	0.000	0.000	0.000
175	A	3037	HOH	0	-0.003	-0.008	11.796	0.007	0.007	0.000	0.000	0.000	0.000
176	A	3042	HOH	0	-0.014	-0.021	23.958	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	3043	HOH	0	-0.021	-0.021	21.091	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	3044	HOH	0	-0.043	-0.034	29.238	0.000	0.000	0.000	0.000	0.000	0.000
179	A	3049	HOH	0	-0.053	-0.039	18.690	0.004	0.004	0.000	0.000	0.000	0.000
180	A	3051	HOH	0	0.036	0.015	38.287	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	3053	HOH	0	-0.072	-0.058	24.259	0.002	0.002	0.000	0.000	0.000	0.000
182	A	3057	HOH	0	0.010	0.016	11.879	0.052	0.052	0.000	0.000	0.000	0.000
183	A	3061	HOH	0	-0.025	-0.016	25.039	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	3062	HOH	0	-0.001	0.001	14.396	0.004	0.004	0.000	0.000	0.000	0.000
185	A	3064	HOH	0	-0.044	-0.035	12.224	0.021	0.021	0.000	0.000	0.000	0.000
186	A	3067	HOH	0	0.010	0.007	25.798	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	3068	HOH	0	0.013	-0.012	25.034	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	3069	HOH	0	-0.054	-0.029	29.505	0.001	0.001	0.000	0.000	0.000	0.000
189	A	3075	HOH	0	-0.006	-0.013	19.464	0.007	0.007	0.000	0.000	0.000	0.000
190	A	3076	HOH	0	0.026	0.047	34.109	0.001	0.001	0.000	0.000	0.000	0.000
191	A	3079	HOH	0	-0.005	-0.004	16.801	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	3082	HOH	0	0.012	0.033	13.254	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	3087	HOH	0	-0.017	-0.041	36.968	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	3090	HOH	0	-0.012	-0.012	39.406	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	3091	HOH	0	0.005	0.006	15.378	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	3095	HOH	0	0.025	0.011	32.149	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	3097	HOH	0	0.043	0.040	3.095	-0.772	-0.177	0.292	-0.493	-0.394	-0.004
198	A	3099	HOH	0	-0.013	-0.014	37.447	0.001	0.001	0.000	0.000	0.000	0.000
199	A	3100	HOH	0	-0.013	-0.012	36.447	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	3102	HOH	0	-0.009	-0.006	26.329	0.003	0.003	0.000	0.000	0.000	0.000
201	A	3104	HOH	0	-0.074	-0.081	14.550	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	3106	HOH	0	-0.017	-0.026	30.446	0.003	0.003	0.000	0.000	0.000	0.000
203	A	3109	HOH	0	-0.005	0.011	11.554	0.021	0.021	0.000	0.000	0.000	0.000
204	A	3110	HOH	0	-0.044	-0.040	35.231	0.001	0.001	0.000	0.000	0.000	0.000
205	A	3111	HOH	0	-0.050	-0.029	29.988	0.002	0.002	0.000	0.000	0.000	0.000
206	A	3112	HOH	0	-0.021	-0.021	25.436	0.002	0.002	0.000	0.000	0.000	0.000
207	A	3117	HOH	0	-0.004	-0.011	30.531	0.001	0.001	0.000	0.000	0.000	0.000
208	A	3121	HOH	0	0.006	0.027	38.269	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	3123	HOH	0	-0.005	-0.017	28.009	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	3125	HOH	0	-0.037	-0.040	26.122	0.004	0.004	0.000	0.000	0.000	0.000
211	A	3131	HOH	0	0.050	0.017	24.232	0.003	0.003	0.000	0.000	0.000	0.000
212	A	3134	HOH	0	-0.043	-0.024	11.877	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	3135	HOH	0	-0.032	-0.035	13.401	0.021	0.021	0.000	0.000	0.000	0.000
214	A	3145	HOH	0	-0.032	-0.054	32.406	0.000	0.000	0.000	0.000	0.000	0.000
215	A	3146	HOH	0	-0.014	-0.021	25.205	0.003	0.003	0.000	0.000	0.000	0.000
216	A	3147	HOH	0	-0.012	-0.006	24.085	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	3149	HOH	0	-0.037	-0.019	15.931	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	3150	HOH	0	-0.010	-0.004	25.466	0.000	0.000	0.000	0.000	0.000	0.000
219	A	3151	HOH	0	0.024	0.019	26.123	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	3152	HOH	0	-0.009	-0.011	36.058	0.001	0.001	0.000	0.000	0.000	0.000
221	A	3153	HOH	0	-0.082	-0.085	29.751	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	3161	HOH	0	-0.030	-0.038	32.483	0.000	0.000	0.000	0.000	0.000	0.000
223	A	3164	HOH	0	0.035	0.022	28.714	0.004	0.004	0.000	0.000	0.000	0.000
224	A	3165	HOH	0	-0.029	-0.017	18.646	0.002	0.002	0.000	0.000	0.000	0.000
225	A	3174	HOH	0	0.024	0.030	27.892	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	3176	HOH	0	0.056	0.037	33.547	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	3182	HOH	0	-0.025	-0.016	10.952	0.024	0.024	0.000	0.000	0.000	0.000
228	A	3189	HOH	0	-0.041	-0.035	35.664	0.000	0.000	0.000	0.000	0.000	0.000
229	A	3192	HOH	0	0.071	0.050	35.054	0.000	0.000	0.000	0.000	0.000	0.000
230	A	3193	HOH	0	-0.029	-0.026	23.713	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	3200	HOH	0	-0.050	-0.051	25.702	0.002	0.002	0.000	0.000	0.000	0.000
232	A	3209	HOH	0	0.011	-0.006	25.218	0.000	0.000	0.000	0.000	0.000	0.000
233	A	3216	HOH	0	0.059	0.074	31.484	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	3219	HOH	0	-0.020	-0.022	13.989	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	3221	HOH	0	0.002	0.030	24.618	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	3232	HOH	0	-0.057	-0.050	13.692	0.029	0.029	0.000	0.000	0.000	0.000
237	A	3237	HOH	0	-0.023	-0.013	36.212	0.002	0.002	0.000	0.000	0.000	0.000
238	A	3240	HOH	0	-0.030	-0.016	7.922	0.045	0.045	0.000	0.000	0.000	0.000
239	A	3245	HOH	0	-0.048	-0.028	37.338	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	3257	HOH	0	0.044	0.036	19.699	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	3261	HOH	0	0.014	0.014	25.238	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	3267	HOH	0	-0.069	-0.080	9.924	-0.050	-0.050	0.000	0.000	0.000	0.000
243	A	3268	HOH	0	-0.003	-0.014	17.545	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	3269	HOH	0	-0.046	-0.047	32.409	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	3279	HOH	0	-0.044	-0.058	21.437	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	3284	HOH	0	-0.018	-0.014	31.685	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	3289	HOH	0	-0.027	-0.061	27.808	0.002	0.002	0.000	0.000	0.000	0.000
248	A	3291	HOH	0	-0.021	-0.013	18.642	0.006	0.006	0.000	0.000	0.000	0.000
249	A	3298	HOH	0	-0.043	-0.060	29.837	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	3300	HOH	0	-0.053	-0.031	38.241	0.001	0.001	0.000	0.000	0.000	0.000
251	A	3316	HOH	0	-0.034	-0.022	32.876	0.002	0.002	0.000	0.000	0.000	0.000
252	A	3317	HOH	0	0.029	0.027	24.365	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	3334	HOH	0	-0.023	-0.035	12.756	-0.027	-0.027	0.000	0.000	0.000	0.000
254	A	3338	HOH	0	-0.033	-0.032	26.015	0.002	0.002	0.000	0.000	0.000	0.000
255	A	3347	HOH	0	-0.073	-0.050	22.489	0.003	0.003	0.000	0.000	0.000	0.000
256	A	3350	HOH	0	-0.082	-0.073	33.826	0.002	0.002	0.000	0.000	0.000	0.000
257	A	3357	HOH	0	0.022	0.017	31.972	-0.002	-0.002	0.000	0.000	0.000	0.000
258	B	3212	HOH	0	-0.049	-0.026	27.335	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:8:ACE)