FMO DATABASE

FMODB ID: XMRMZ

Calculation Name: 3F8X-A-Xray42

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F8X

Chain ID: A

ChEMBL ID:

UniProt ID: Q6D504

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

Apendix: None

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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1410187.285391
FMO2-HF: Nuclear repulsion	1351155.374789
FMO2-HF: Total energy	-59031.910602
FMO2-MP2: Total energy	-59201.450304

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:15:ACE)

Summations of interaction energy for fragment #1(A:15: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.
-0.524	0.69	0.324	-0.396	-1.142	-0.003

Interaction energy analysis for fragmet #1(A:15:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.007

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	17	PRO	0	0.010	0.035	3.876	0.845	1.686	-0.009	-0.355	-0.476	0.000
4	A	18	ASN	0	-0.004	0.009	6.911	-0.062	-0.062	0.000	0.000	0.000	0.000
5	A	19	ALA	0	0.078	0.023	9.228	-0.022	-0.022	0.000	0.000	0.000	0.000
6	A	20	ALA	0	0.039	0.031	12.682	0.006	0.006	0.000	0.000	0.000	0.000
7	A	21	VAL	0	0.054	0.028	10.158	0.012	0.012	0.000	0.000	0.000	0.000
8	A	22	GLN	0	-0.053	-0.016	10.442	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	23	SER	0	-0.015	-0.009	12.944	0.046	0.046	0.000	0.000	0.000	0.000
10	A	24	GLY	0	0.071	0.045	15.604	0.031	0.031	0.000	0.000	0.000	0.000
11	A	25	LEU	0	-0.034	-0.012	12.655	0.028	0.028	0.000	0.000	0.000	0.000
12	A	26	GLN	0	-0.069	-0.026	15.786	0.017	0.017	0.000	0.000	0.000	0.000
13	A	27	GLU	-1	-0.695	-0.817	18.437	-0.115	-0.115	0.000	0.000	0.000	0.000
14	A	28	TRP	0	0.002	-0.008	18.256	0.022	0.022	0.000	0.000	0.000	0.000
15	A	29	HIS	0	-0.012	-0.011	16.705	0.046	0.046	0.000	0.000	0.000	0.000
16	A	30	ARG	1	0.733	0.856	21.014	0.133	0.133	0.000	0.000	0.000	0.000
17	A	31	ILE	0	-0.010	0.002	23.491	0.013	0.013	0.000	0.000	0.000	0.000
18	A	32	ILE	0	-0.008	0.013	22.528	0.013	0.013	0.000	0.000	0.000	0.000
19	A	33	ALA	0	-0.020	0.001	24.952	0.011	0.011	0.000	0.000	0.000	0.000
20	A	34	GLU	-1	-0.910	-0.953	26.713	-0.097	-0.097	0.000	0.000	0.000	0.000
21	A	35	ALA	0	-0.002	0.021	28.511	0.008	0.008	0.000	0.000	0.000	0.000
22	A	36	ASP	-1	-0.794	-0.874	28.337	-0.080	-0.080	0.000	0.000	0.000	0.000
23	A	37	TRP	0	0.023	-0.021	26.104	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	38	GLU	-1	-0.865	-0.929	29.561	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	39	ARG	1	0.884	0.952	27.063	0.086	0.086	0.000	0.000	0.000	0.000
26	A	40	LEU	0	0.012	0.019	23.107	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	41	PRO	0	0.059	0.011	24.829	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	42	ASP	-1	-0.820	-0.888	25.592	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	43	LEU	0	-0.057	-0.016	18.798	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	44	LEU	0	-0.007	0.007	20.506	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	45	ALA	0	0.031	0.023	19.963	0.006	0.006	0.000	0.000	0.000	0.000
32	A	46	GLU	-1	-0.773	-0.879	21.974	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	47	ASP	-1	-0.822	-0.890	22.134	0.004	0.004	0.000	0.000	0.000	0.000
34	A	48	VAL	0	-0.007	0.018	20.537	0.005	0.005	0.000	0.000	0.000	0.000
35	A	49	VAL	0	0.003	0.010	20.677	0.004	0.004	0.000	0.000	0.000	0.000
36	A	50	PHE	0	0.005	-0.015	21.269	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	51	SER	0	-0.003	-0.002	21.997	0.012	0.012	0.000	0.000	0.000	0.000
38	A	52	ASN	0	-0.001	-0.008	23.438	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	53	PRO	0	0.018	-0.012	25.859	0.005	0.005	0.000	0.000	0.000	0.000
40	A	54	SER	0	-0.032	0.001	27.213	0.004	0.004	0.000	0.000	0.000	0.000
41	A	55	THR	0	-0.023	0.037	29.608	0.006	0.006	0.000	0.000	0.000	0.000
42	A	56	PHE	0	0.030	0.014	25.624	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	57	ASP	-1	-0.790	-0.847	26.968	0.005	0.005	0.000	0.000	0.000	0.000
44	A	58	PRO	0	0.038	0.044	24.244	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	59	TYR	0	0.007	0.021	26.371	0.004	0.004	0.000	0.000	0.000	0.000
46	A	60	HIS	0	0.047	0.038	24.805	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	61	GLY	0	0.025	0.029	25.828	0.001	0.001	0.000	0.000	0.000	0.000
48	A	62	LYS	1	0.834	0.892	25.366	0.047	0.047	0.000	0.000	0.000	0.000
49	A	63	GLY	0	0.025	0.021	27.759	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	64	PRO	0	0.031	0.004	29.317	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	65	LEU	0	0.030	0.030	23.117	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	66	MET	0	-0.005	-0.005	27.772	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	67	VAL	0	-0.066	-0.010	29.974	0.000	0.000	0.000	0.000	0.000	0.000
54	A	68	ILE	0	0.000	-0.009	29.281	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	69	LEU	0	0.012	0.016	24.241	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	70	PRO	0	0.063	0.032	28.473	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	71	ALA	0	0.030	0.038	30.962	0.000	0.000	0.000	0.000	0.000	0.000
58	A	72	VAL	0	0.005	0.019	28.361	0.001	0.001	0.000	0.000	0.000	0.000
59	A	73	PHE	0	0.044	0.007	24.222	0.001	0.001	0.000	0.000	0.000	0.000
60	A	74	SER	0	-0.076	-0.036	30.370	0.001	0.001	0.000	0.000	0.000	0.000
61	A	75	VAL	0	-0.023	-0.017	33.494	0.003	0.003	0.000	0.000	0.000	0.000
62	A	76	LEU	0	-0.015	0.012	28.046	0.001	0.001	0.000	0.000	0.000	0.000
63	A	77	GLU	-1	-0.792	-0.882	32.088	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	78	ASN	0	-0.048	-0.041	31.529	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	79	PHE	0	0.020	0.025	23.001	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	80	GLN	0	0.026	0.039	25.530	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	81	TYR	0	0.017	-0.008	19.938	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	82	ALA	0	-0.029	-0.023	20.615	0.003	0.003	0.000	0.000	0.000	0.000
69	A	83	ARG	1	0.795	0.895	16.859	0.122	0.122	0.000	0.000	0.000	0.000
70	A	84	HIS	0	0.047	0.036	13.533	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	85	PHE	0	-0.023	0.000	10.586	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	86	SER	0	0.021	0.010	6.939	-0.165	-0.165	0.000	0.000	0.000	0.000
73	A	87	SER	0	-0.016	-0.008	4.725	-0.054	-0.007	-0.001	-0.004	-0.042	0.000
74	A	88	LYS	1	0.807	0.883	3.522	-0.580	-0.238	0.047	-0.169	-0.221	0.000
75	A	89	SER	0	-0.021	-0.043	4.264	-0.106	-0.080	0.000	-0.015	-0.011	0.000
76	A	90	GLY	0	0.086	0.059	7.704	0.064	0.064	0.000	0.000	0.000	0.000
77	A	91	TYR	0	-0.011	0.007	8.462	-0.302	-0.302	0.000	0.000	0.000	0.000
78	A	92	VAL	0	-0.002	0.011	11.079	0.092	0.092	0.000	0.000	0.000	0.000
79	A	93	LEU	0	0.006	0.002	13.730	-0.055	-0.055	0.000	0.000	0.000	0.000
80	A	94	GLU	-1	-0.745	-0.859	16.527	-0.115	-0.115	0.000	0.000	0.000	0.000
81	A	95	PHE	0	0.022	0.017	19.268	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	96	ASN	0	-0.008	-0.005	22.694	0.017	0.017	0.000	0.000	0.000	0.000
83	A	97	ALA	0	0.034	0.015	26.268	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	98	ASN	0	-0.011	-0.003	29.365	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	99	MET	0	0.041	0.035	32.916	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	100	GLY	0	0.050	0.038	35.597	0.004	0.004	0.000	0.000	0.000	0.000
87	A	101	ASP	-1	-0.887	-0.902	37.504	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	102	GLH	0	-0.034	-0.011	36.001	0.001	0.001	0.000	0.000	0.000	0.000
89	A	103	LEU	0	-0.023	-0.012	32.083	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	104	LEU	0	0.003	-0.001	27.698	0.005	0.005	0.000	0.000	0.000	0.000
91	A	105	THR	0	-0.034	-0.024	24.610	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	106	GLY	0	0.038	0.005	23.483	0.013	0.013	0.000	0.000	0.000	0.000
93	A	107	VAL	0	-0.051	-0.017	17.980	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	108	ASP	-1	-0.726	-0.842	18.565	-0.117	-0.117	0.000	0.000	0.000	0.000
95	A	109	LEU	0	-0.025	-0.015	13.873	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	110	ILE	0	-0.003	-0.011	14.115	0.028	0.028	0.000	0.000	0.000	0.000
97	A	111	GLU	-1	-0.784	-0.867	10.862	-0.146	-0.146	0.000	0.000	0.000	0.000
98	A	112	PHE	0	0.010	-0.007	12.042	0.004	0.004	0.000	0.000	0.000	0.000
99	A	113	ASN	0	0.039	0.014	12.373	0.003	0.003	0.000	0.000	0.000	0.000
100	A	114	ASP	-1	-0.905	-0.981	11.821	0.006	0.006	0.000	0.000	0.000	0.000
101	A	115	ALA	0	-0.073	-0.020	13.990	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	116	GLY	0	-0.001	0.005	14.934	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	117	LYS	1	0.855	0.937	15.941	0.095	0.095	0.000	0.000	0.000	0.000
104	A	118	ILE	0	0.016	0.014	16.625	0.002	0.002	0.000	0.000	0.000	0.000
105	A	119	THR	0	0.012	-0.016	15.866	0.010	0.010	0.000	0.000	0.000	0.000
106	A	120	ASP	-1	-0.753	-0.791	16.162	0.011	0.011	0.000	0.000	0.000	0.000
107	A	121	LEU	0	0.003	0.010	17.073	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	122	VAL	0	0.002	0.003	18.433	0.018	0.018	0.000	0.000	0.000	0.000
109	A	123	VAL	0	0.009	0.016	19.694	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	124	MET	0	-0.038	-0.019	21.726	0.013	0.013	0.000	0.000	0.000	0.000
111	A	125	MET	0	0.030	0.015	23.455	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	126	ARG	1	0.856	0.957	25.381	0.074	0.074	0.000	0.000	0.000	0.000
113	A	127	PRO	0	0.061	0.003	28.215	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	128	ALA	0	0.091	0.020	30.919	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	129	SER	0	0.006	-0.002	31.847	0.000	0.000	0.000	0.000	0.000	0.000
116	A	130	VAL	0	0.036	0.032	32.799	0.001	0.001	0.000	0.000	0.000	0.000
117	A	131	VAL	0	0.024	0.021	29.220	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	132	ILE	0	-0.042	-0.007	32.320	0.001	0.001	0.000	0.000	0.000	0.000
119	A	133	ASP	-1	-0.729	-0.845	35.460	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	134	LEU	0	0.020	0.007	30.625	0.001	0.001	0.000	0.000	0.000	0.000
121	A	135	SER	0	0.003	-0.007	33.163	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	136	VAL	0	-0.055	-0.005	34.958	0.002	0.002	0.000	0.000	0.000	0.000
123	A	137	GLU	-1	-0.704	-0.782	37.301	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	138	VAL	0	0.014	0.001	32.837	0.000	0.000	0.000	0.000	0.000	0.000
125	A	139	GLY	0	0.026	0.022	36.022	0.001	0.001	0.000	0.000	0.000	0.000
126	A	140	LYS	1	0.918	0.958	38.191	0.029	0.029	0.000	0.000	0.000	0.000
127	A	141	ARG	1	0.897	0.970	37.226	0.047	0.047	0.000	0.000	0.000	0.000
128	A	142	ILE	0	0.031	0.033	34.031	0.000	0.000	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.037	-0.023	38.297	0.001	0.001	0.000	0.000	0.000	0.000
130	A	144	ALA	0	-0.060	-0.034	41.841	0.001	0.001	0.000	0.000	0.000	0.000
131	A	145	ALA	0	-0.032	-0.006	39.241	0.000	0.000	0.000	0.000	0.000	0.000
132	A	146	GLN	0	-0.051	-0.013	38.442	0.001	0.001	0.000	0.000	0.000	0.000
133	A	147	NME	0	-0.011	-0.001	42.241	0.000	0.000	0.000	0.000	0.000	0.000
134	A	148	HOH	0	-0.031	-0.017	26.938	0.000	0.000	0.000	0.000	0.000	0.000
135	A	149	HOH	0	-0.055	-0.049	27.777	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	150	HOH	0	-0.044	-0.041	21.585	0.005	0.005	0.000	0.000	0.000	0.000
137	A	151	HOH	0	-0.019	-0.010	24.457	0.001	0.001	0.000	0.000	0.000	0.000
138	A	152	HOH	0	0.017	0.006	31.920	0.001	0.001	0.000	0.000	0.000	0.000
139	A	153	HOH	0	0.002	0.008	20.032	0.001	0.001	0.000	0.000	0.000	0.000
140	A	154	HOH	0	-0.012	-0.015	17.882	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	155	HOH	0	0.000	-0.010	27.505	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	156	HOH	0	-0.030	-0.028	24.858	0.001	0.001	0.000	0.000	0.000	0.000
143	A	157	HOH	0	-0.006	0.008	22.713	0.005	0.005	0.000	0.000	0.000	0.000
144	A	159	HOH	0	-0.042	-0.028	32.812	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	160	HOH	0	-0.010	-0.006	28.274	0.002	0.002	0.000	0.000	0.000	0.000
146	A	161	HOH	0	0.008	0.007	28.874	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	162	HOH	0	-0.029	-0.024	25.430	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	163	HOH	0	-0.017	-0.017	32.235	0.001	0.001	0.000	0.000	0.000	0.000
149	A	164	HOH	0	-0.018	-0.018	32.438	0.000	0.000	0.000	0.000	0.000	0.000
150	A	165	HOH	0	0.044	0.032	32.243	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	167	HOH	0	-0.069	-0.049	36.274	0.001	0.001	0.000	0.000	0.000	0.000
152	A	170	HOH	0	0.032	0.021	22.928	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	171	HOH	0	-0.052	-0.037	23.175	0.005	0.005	0.000	0.000	0.000	0.000
154	A	172	HOH	0	-0.049	-0.050	23.986	0.002	0.002	0.000	0.000	0.000	0.000
155	A	173	HOH	0	-0.036	-0.021	33.931	0.001	0.001	0.000	0.000	0.000	0.000
156	A	175	HOH	0	-0.016	-0.014	29.341	0.000	0.000	0.000	0.000	0.000	0.000
157	A	176	HOH	0	0.011	-0.003	22.596	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	178	HOH	0	-0.046	-0.026	24.413	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	181	HOH	0	0.030	0.024	14.569	0.017	0.017	0.000	0.000	0.000	0.000
160	A	182	HOH	0	-0.034	-0.039	18.449	0.008	0.008	0.000	0.000	0.000	0.000
161	A	183	HOH	0	-0.032	-0.023	32.695	0.001	0.001	0.000	0.000	0.000	0.000
162	A	184	HOH	0	-0.031	-0.025	19.832	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	185	HOH	0	0.010	0.017	23.890	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	186	HOH	0	-0.028	-0.024	19.922	0.004	0.004	0.000	0.000	0.000	0.000
165	A	188	HOH	0	-0.029	-0.021	29.319	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	190	HOH	0	-0.020	-0.007	9.034	0.007	0.007	0.000	0.000	0.000	0.000
167	A	191	HOH	0	-0.066	-0.046	26.165	0.000	0.000	0.000	0.000	0.000	0.000
168	A	192	HOH	0	-0.057	-0.061	32.701	0.000	0.000	0.000	0.000	0.000	0.000
169	A	197	HOH	0	0.035	0.026	18.526	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	199	HOH	0	-0.035	-0.026	14.657	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	203	HOH	0	-0.021	-0.023	18.415	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	205	HOH	0	-0.021	-0.021	30.032	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	215	HOH	0	-0.049	-0.032	23.721	0.002	0.002	0.000	0.000	0.000	0.000
174	A	219	HOH	0	-0.023	-0.013	36.973	0.000	0.000	0.000	0.000	0.000	0.000
175	A	220	HOH	0	0.014	0.012	31.226	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	230	HOH	0	-0.050	-0.027	37.889	0.001	0.001	0.000	0.000	0.000	0.000
177	A	244	HOH	0	-0.050	-0.048	40.134	0.001	0.001	0.000	0.000	0.000	0.000
178	A	246	HOH	0	-0.004	0.000	26.412	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	250	HOH	0	0.016	-0.002	41.095	0.001	0.001	0.000	0.000	0.000	0.000
180	A	255	HOH	0	-0.043	-0.033	30.507	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	263	HOH	0	-0.022	-0.020	10.614	-0.037	-0.037	0.000	0.000	0.000	0.000
182	A	279	HOH	0	0.033	0.024	34.243	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	307	HOH	0	-0.037	-0.021	42.067	0.001	0.001	0.000	0.000	0.000	0.000
184	A	310	HOH	0	-0.016	-0.011	16.919	0.009	0.009	0.000	0.000	0.000	0.000
185	A	313	HOH	0	-0.002	-0.035	29.946	0.000	0.000	0.000	0.000	0.000	0.000
186	A	317	HOH	0	0.037	0.027	14.333	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	321	HOH	0	-0.060	-0.044	20.452	0.004	0.004	0.000	0.000	0.000	0.000
188	A	332	HOH	0	-0.042	-0.028	29.963	0.000	0.000	0.000	0.000	0.000	0.000
189	A	338	HOH	0	-0.028	-0.016	14.321	0.019	0.019	0.000	0.000	0.000	0.000
190	A	343	HOH	0	-0.055	-0.049	18.061	0.004	0.004	0.000	0.000	0.000	0.000
191	A	348	HOH	0	-0.039	-0.028	21.150	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	355	HOH	0	0.014	0.010	29.536	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	360	HOH	0	-0.032	-0.022	34.697	0.001	0.001	0.000	0.000	0.000	0.000
194	A	361	HOH	0	-0.054	-0.048	38.320	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	369	HOH	0	-0.011	-0.012	39.295	0.000	0.000	0.000	0.000	0.000	0.000
196	A	370	HOH	0	0.007	-0.016	9.134	0.062	0.062	0.000	0.000	0.000	0.000
197	A	412	HOH	0	0.028	0.020	8.009	-0.042	-0.042	0.000	0.000	0.000	0.000
198	A	414	HOH	0	-0.031	-0.024	13.157	0.018	0.018	0.000	0.000	0.000	0.000
199	A	425	HOH	0	-0.052	-0.042	19.233	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	435	HOH	0	-0.030	-0.016	25.991	0.004	0.004	0.000	0.000	0.000	0.000
201	A	437	HOH	0	-0.017	-0.026	25.327	0.001	0.001	0.000	0.000	0.000	0.000
202	A	453	HOH	0	-0.036	-0.027	39.591	0.000	0.000	0.000	0.000	0.000	0.000
203	A	456	HOH	0	-0.050	-0.025	23.462	0.001	0.001	0.000	0.000	0.000	0.000
204	A	462	HOH	0	-0.045	-0.027	30.030	0.001	0.001	0.000	0.000	0.000	0.000
205	A	465	HOH	0	-0.041	-0.025	33.040	0.002	0.002	0.000	0.000	0.000	0.000
206	A	470	HOH	0	-0.033	-0.032	33.659	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	474	HOH	0	-0.067	-0.046	31.620	0.001	0.001	0.000	0.000	0.000	0.000
208	A	477	HOH	0	-0.021	-0.014	14.767	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	487	HOH	0	-0.074	-0.057	31.256	0.000	0.000	0.000	0.000	0.000	0.000
210	A	497	HOH	0	-0.060	-0.058	43.163	0.000	0.000	0.000	0.000	0.000	0.000
211	A	520	HOH	0	0.025	0.017	19.956	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	524	HOH	0	-0.049	-0.047	23.961	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	525	HOH	0	0.019	0.017	37.668	0.000	0.000	0.000	0.000	0.000	0.000
214	A	526	HOH	0	-0.081	-0.072	42.353	0.000	0.000	0.000	0.000	0.000	0.000
215	A	533	HOH	0	-0.029	-0.023	40.293	0.000	0.000	0.000	0.000	0.000	0.000
216	A	534	HOH	0	-0.042	-0.031	14.183	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	554	HOH	0	-0.040	-0.043	39.903	0.000	0.000	0.000	0.000	0.000	0.000
218	A	574	HOH	0	-0.028	-0.028	38.825	0.000	0.000	0.000	0.000	0.000	0.000
219	A	577	HOH	0	0.025	0.019	4.262	-0.171	-0.130	0.000	-0.017	-0.024	0.000
220	A	587	HOH	0	-0.040	-0.041	29.868	0.001	0.001	0.000	0.000	0.000	0.000
221	A	600	HOH	0	-0.023	-0.029	30.147	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	618	HOH	0	0.037	0.021	11.399	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	634	HOH	0	0.024	0.023	28.113	0.002	0.002	0.000	0.000	0.000	0.000
224	A	641	HOH	0	0.023	0.020	31.960	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	667	HOH	0	-0.037	-0.030	19.525	0.005	0.005	0.000	0.000	0.000	0.000
226	A	674	HOH	0	-0.054	-0.030	33.678	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	704	HOH	0	-0.023	-0.011	41.392	0.000	0.000	0.000	0.000	0.000	0.000
228	A	723	HOH	0	-0.037	-0.041	28.062	0.002	0.002	0.000	0.000	0.000	0.000
229	A	729	HOH	0	-0.036	-0.026	11.700	-0.057	-0.057	0.000	0.000	0.000	0.000
230	A	745	HOH	0	-0.016	-0.015	7.300	0.090	0.090	0.000	0.000	0.000	0.000
231	A	759	HOH	0	-0.034	-0.021	37.197	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	760	HOH	0	-0.060	-0.060	41.068	0.000	0.000	0.000	0.000	0.000	0.000
233	A	778	HOH	0	-0.060	-0.053	15.353	0.009	0.009	0.000	0.000	0.000	0.000
234	A	783	HOH	0	-0.013	-0.009	3.059	0.256	0.173	0.287	0.164	-0.368	-0.003
235	B	163	HOH	0	0.018	0.013	34.246	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	178	HOH	0	0.038	0.021	28.930	0.001	0.001	0.000	0.000	0.000	0.000
237	B	181	HOH	0	-0.050	-0.029	33.236	0.000	0.000	0.000	0.000	0.000	0.000
238	B	521	HOH	0	-0.025	-0.017	36.022	0.000	0.000	0.000	0.000	0.000	0.000
239	C	168	HOH	0	-0.039	-0.022	28.273	0.001	0.001	0.000	0.000	0.000	0.000
240	D	166	HOH	0	-0.017	-0.012	28.276	0.002	0.002	0.000	0.000	0.000	0.000
241	D	174	HOH	0	0.030	0.019	30.520	-0.001	-0.001	0.000	0.000	0.000	0.000
242	D	210	HOH	0	-0.034	-0.023	29.886	0.001	0.001	0.000	0.000	0.000	0.000
243	D	334	HOH	0	-0.050	-0.025	31.773	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ACE)