FMO DATABASE

FMODB ID: P4JZN

Calculation Name: 4H89-A-Xray21

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H89

Chain ID: A

ChEMBL ID:

UniProt ID: D2Q3N2

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	341
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2160818.787995
FMO2-HF: Nuclear repulsion	2083322.740587
FMO2-HF: Total energy	-77496.047409
FMO2-MP2: Total energy	-77716.664089

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
0.812	1.478	4.702	-3.051	-2.316	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.013

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	3	PRO	0	-0.007	-0.021	3.840	0.405	1.496	-0.014	-0.525	-0.551	-0.001
4	A	4	GLU	-1	-0.856	-0.913	7.208	-0.941	-0.941	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.031	-0.006	3.260	0.160	0.355	0.031	-0.085	-0.142	0.000
6	A	6	LEU	0	-0.095	-0.019	5.378	0.333	0.405	-0.001	-0.003	-0.068	0.000
7	A	7	GLN	0	0.071	0.044	6.663	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.037	-0.023	10.231	0.072	0.072	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.816	0.905	13.207	-0.222	-0.222	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.760	-0.878	15.825	0.049	0.049	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.028	-0.008	17.906	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.831	-0.891	18.234	0.127	0.127	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.809	-0.909	20.540	0.098	0.098	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.034	-0.011	20.238	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.728	-0.844	16.385	0.233	0.233	0.000	0.000	0.000	0.000
16	A	16	TRP	0	0.002	-0.002	18.180	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.032	-0.014	20.181	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.051	0.044	14.995	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.009	0.004	16.630	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.033	0.003	18.185	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.062	0.022	17.700	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.021	0.016	13.367	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.048	0.014	18.453	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.817	0.892	21.967	-0.109	-0.109	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.801	-0.882	16.647	0.215	0.215	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.021	-0.013	19.316	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.017	0.017	22.437	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.034	-0.006	24.228	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.046	-0.010	22.674	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.038	0.033	24.778	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.798	-0.846	23.321	0.041	0.041	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.041	0.001	21.550	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.053	0.051	21.607	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.030	0.032	26.705	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.022	0.007	24.673	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.744	-0.852	30.295	0.047	0.047	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.041	0.027	30.678	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.893	-0.923	31.191	0.057	0.057	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.052	0.006	29.432	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.084	0.020	30.751	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.712	-0.831	27.409	0.110	0.110	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.840	-0.884	27.832	0.085	0.085	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.049	0.033	30.232	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.075	0.037	26.152	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.894	0.940	25.343	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.008	0.023	26.707	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.081	-0.015	28.252	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	TRP	0	-0.011	-0.007	19.628	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.001	0.009	21.253	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.029	0.014	24.860	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.002	0.021	26.821	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.118	0.045	29.636	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.014	0.038	30.912	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.014	-0.001	30.466	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.029	0.000	31.712	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.016	0.016	30.512	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.039	0.000	27.797	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.804	0.897	18.908	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.039	0.031	20.149	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.022	-0.002	16.682	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.011	0.013	13.664	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.005	0.000	9.951	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.021	-0.011	9.014	0.083	0.083	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.746	-0.870	3.748	1.821	1.894	0.001	-0.032	-0.042	0.000
65	A	65	ALA	0	0.047	0.008	4.537	-0.241	-0.247	-0.001	-0.005	0.013	0.000
66	A	66	ASP	-1	-0.911	-0.902	6.499	1.058	1.058	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.015	-0.001	8.417	-0.124	-0.124	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.042	0.003	7.907	-0.111	-0.111	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.026	0.011	8.837	0.067	0.067	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.039	-0.029	5.402	0.032	0.032	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.011	-0.015	10.044	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.021	0.000	13.203	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.003	-0.007	16.249	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.027	0.018	19.063	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.029	-0.005	20.021	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.012	-0.029	24.994	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.011	0.012	28.756	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.045	-0.027	32.059	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.889	0.933	32.869	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.096	0.060	36.472	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.052	0.011	38.435	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.012	-0.004	40.324	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.013	-0.016	38.889	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.019	0.014	35.903	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	HIS	0	0.035	0.047	34.747	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.057	-0.019	32.537	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.054	0.044	28.157	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.061	-0.053	28.002	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.063	0.019	22.890	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.075	-0.003	23.178	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.017	-0.010	17.856	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.034	-0.001	17.772	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.047	-0.023	11.657	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.070	0.044	11.130	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.030	0.002	12.138	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.023	-0.001	9.913	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.010	0.008	7.752	0.104	0.104	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.888	0.958	8.754	-0.247	-0.247	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.009	-0.011	9.672	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.920	0.969	2.421	-1.262	-2.950	4.574	-1.775	-1.111	-0.001
101	A	101	GLY	0	-0.007	0.001	7.571	-0.155	-0.155	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.049	0.028	8.298	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.049	0.019	10.780	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.889	0.911	12.080	0.284	0.284	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.010	0.005	11.486	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.016	0.015	13.406	0.011	0.011	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.021	-0.007	15.473	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.038	0.028	16.775	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.718	-0.818	16.338	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.010	-0.003	18.313	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.007	-0.009	21.140	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.756	-0.797	20.188	-0.090	-0.090	0.000	0.000	0.000	0.000
113	A	113	TRP	0	-0.022	-0.017	22.399	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.021	0.008	24.025	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.017	0.013	26.303	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.832	0.899	21.682	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.860	-0.918	27.477	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.010	0.022	29.882	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.024	0.012	29.212	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.912	0.932	32.231	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.057	-0.018	31.506	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.024	0.035	25.449	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.002	0.007	29.502	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.006	0.008	23.478	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.038	-0.003	28.927	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.066	0.035	29.782	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.037	0.001	25.352	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.031	0.025	26.735	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.837	-0.905	27.135	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.083	0.050	27.623	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.019	-0.003	21.724	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.035	0.001	23.565	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.034	0.022	16.920	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.040	0.030	19.927	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.009	0.016	20.964	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.939	0.970	21.920	0.051	0.051	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.002	0.026	16.570	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.072	0.026	18.997	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.049	0.038	22.861	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.046	-0.026	20.480	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.016	0.015	18.540	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.044	0.040	22.808	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.018	-0.002	23.791	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.998	0.999	27.705	0.024	0.024	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.022	0.010	30.221	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.053	-0.015	32.209	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.058	0.018	34.947	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.004	-0.005	33.985	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.025	0.032	35.825	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.035	0.020	36.514	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.794	-0.861	37.231	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.011	0.026	35.547	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.003	0.001	28.482	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	HIS	0	0.002	0.005	33.896	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	HIS	0	0.004	0.008	26.515	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.066	0.030	28.318	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.053	-0.025	28.718	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	HIS	0	-0.024	-0.035	27.653	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.033	0.040	32.667	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.018	0.025	34.153	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.004	0.013	30.947	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.006	-0.018	33.997	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.009	0.012	30.662	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.018	-0.022	28.680	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.024	0.027	31.228	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.054	-0.029	26.430	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	HIS	0	0.015	0.000	30.466	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.916	0.955	24.827	0.058	0.058	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.020	0.003	29.953	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	LEU	-1	-0.765	-0.827	27.200	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	201	HOH	0	-0.013	-0.016	17.866	0.009	0.009	0.000	0.000	0.000	0.000
172	A	202	HOH	0	-0.032	-0.024	40.145	0.000	0.000	0.000	0.000	0.000	0.000
173	A	203	HOH	0	-0.035	-0.022	35.934	0.000	0.000	0.000	0.000	0.000	0.000
174	A	204	HOH	0	-0.054	-0.045	28.730	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	205	HOH	0	-0.028	-0.020	31.028	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	206	HOH	0	0.029	0.017	35.373	0.001	0.001	0.000	0.000	0.000	0.000
177	A	207	HOH	0	-0.063	-0.046	37.778	0.000	0.000	0.000	0.000	0.000	0.000
178	A	208	HOH	0	-0.001	-0.010	24.824	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	209	HOH	0	0.006	0.001	36.903	0.000	0.000	0.000	0.000	0.000	0.000
180	A	210	HOH	0	0.032	0.023	34.283	0.000	0.000	0.000	0.000	0.000	0.000
181	A	211	HOH	0	0.035	0.026	30.747	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	212	HOH	0	0.023	0.016	22.758	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	213	HOH	0	-0.015	-0.019	33.163	0.002	0.002	0.000	0.000	0.000	0.000
184	A	215	HOH	0	-0.052	-0.045	29.746	0.001	0.001	0.000	0.000	0.000	0.000
185	A	216	HOH	0	-0.030	-0.016	39.003	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	217	HOH	0	-0.025	-0.027	29.237	0.001	0.001	0.000	0.000	0.000	0.000
187	A	218	HOH	0	-0.060	-0.048	14.369	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	219	HOH	0	0.004	0.011	38.258	0.001	0.001	0.000	0.000	0.000	0.000
189	A	220	HOH	0	0.017	0.008	36.753	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	221	HOH	0	-0.011	-0.006	32.332	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	222	HOH	0	0.012	0.009	34.196	0.000	0.000	0.000	0.000	0.000	0.000
192	A	223	HOH	0	-0.005	0.000	12.188	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	224	HOH	0	-0.073	-0.055	23.344	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	225	HOH	0	-0.020	-0.018	25.568	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	226	HOH	0	-0.019	-0.024	28.429	0.001	0.001	0.000	0.000	0.000	0.000
196	A	227	HOH	0	-0.024	-0.017	25.303	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	228	HOH	0	0.004	0.005	27.677	0.000	0.000	0.000	0.000	0.000	0.000
198	A	229	HOH	0	-0.022	-0.023	39.452	0.000	0.000	0.000	0.000	0.000	0.000
199	A	230	HOH	0	0.018	0.009	28.645	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	231	HOH	0	-0.067	-0.045	41.953	0.000	0.000	0.000	0.000	0.000	0.000
201	A	232	HOH	0	-0.037	-0.031	21.107	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	233	HOH	0	0.018	0.008	21.960	0.000	0.000	0.000	0.000	0.000	0.000
203	A	234	HOH	0	-0.003	-0.012	35.243	0.000	0.000	0.000	0.000	0.000	0.000
204	A	235	HOH	0	-0.002	-0.006	40.519	0.001	0.001	0.000	0.000	0.000	0.000
205	A	236	HOH	0	-0.007	-0.002	25.756	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	237	HOH	0	-0.035	-0.042	25.679	0.000	0.000	0.000	0.000	0.000	0.000
207	A	238	HOH	0	-0.021	-0.008	26.102	0.001	0.001	0.000	0.000	0.000	0.000
208	A	240	HOH	0	-0.051	-0.043	16.491	0.004	0.004	0.000	0.000	0.000	0.000
209	A	241	HOH	0	-0.035	-0.022	20.420	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	242	HOH	0	-0.025	-0.023	29.282	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	243	HOH	0	-0.040	-0.032	30.510	0.000	0.000	0.000	0.000	0.000	0.000
212	A	244	HOH	0	-0.022	-0.014	30.534	0.001	0.001	0.000	0.000	0.000	0.000
213	A	245	HOH	0	0.038	0.026	18.986	0.000	0.000	0.000	0.000	0.000	0.000
214	A	246	HOH	0	-0.028	-0.029	36.118	0.000	0.000	0.000	0.000	0.000	0.000
215	A	247	HOH	0	-0.029	-0.021	33.860	0.001	0.001	0.000	0.000	0.000	0.000
216	A	248	HOH	0	-0.042	-0.029	32.686	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	249	HOH	0	-0.046	-0.037	30.548	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	250	HOH	0	0.026	0.017	25.221	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	251	HOH	0	-0.039	-0.032	35.195	0.000	0.000	0.000	0.000	0.000	0.000
220	A	252	HOH	0	-0.034	-0.028	25.542	0.002	0.002	0.000	0.000	0.000	0.000
221	A	255	HOH	0	0.006	-0.009	31.005	0.003	0.003	0.000	0.000	0.000	0.000
222	A	256	HOH	0	-0.037	-0.027	18.874	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	257	HOH	0	-0.035	-0.026	16.949	0.001	0.001	0.000	0.000	0.000	0.000
224	A	258	HOH	0	0.024	0.014	31.748	0.002	0.002	0.000	0.000	0.000	0.000
225	A	259	HOH	0	-0.055	-0.035	18.569	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	260	HOH	0	0.032	0.020	38.877	0.000	0.000	0.000	0.000	0.000	0.000
227	A	261	HOH	0	-0.018	-0.021	38.121	0.001	0.001	0.000	0.000	0.000	0.000
228	A	262	HOH	0	0.026	0.036	35.706	0.001	0.001	0.000	0.000	0.000	0.000
229	A	265	HOH	0	0.005	0.004	37.355	0.000	0.000	0.000	0.000	0.000	0.000
230	A	269	HOH	0	-0.033	-0.026	38.847	0.000	0.000	0.000	0.000	0.000	0.000
231	A	271	HOH	0	0.007	0.004	26.159	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	272	HOH	0	-0.002	-0.002	17.959	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	273	HOH	0	-0.001	-0.006	31.394	0.001	0.001	0.000	0.000	0.000	0.000
234	A	274	HOH	0	0.028	0.019	12.593	0.003	0.003	0.000	0.000	0.000	0.000
235	A	275	HOH	0	-0.018	-0.015	24.122	0.002	0.002	0.000	0.000	0.000	0.000
236	A	278	HOH	0	-0.009	-0.014	27.298	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	280	HOH	0	-0.019	-0.033	23.302	0.004	0.004	0.000	0.000	0.000	0.000
238	A	282	HOH	0	-0.040	-0.037	24.925	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	283	HOH	0	-0.036	-0.025	29.172	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	284	HOH	0	0.030	0.036	5.853	-0.283	-0.283	0.000	0.000	0.000	0.000
241	A	287	HOH	0	0.023	0.039	24.154	0.005	0.005	0.000	0.000	0.000	0.000
242	A	291	HOH	0	-0.030	-0.023	39.966	0.001	0.001	0.000	0.000	0.000	0.000
243	A	292	HOH	0	-0.051	-0.027	17.131	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	293	HOH	0	0.034	0.021	13.166	0.028	0.028	0.000	0.000	0.000	0.000
245	A	294	HOH	0	-0.013	-0.010	19.544	0.001	0.001	0.000	0.000	0.000	0.000
246	A	296	HOH	0	-0.042	-0.032	28.215	0.001	0.001	0.000	0.000	0.000	0.000
247	A	297	HOH	0	-0.021	-0.016	28.150	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	299	HOH	0	-0.017	-0.010	25.402	0.000	0.000	0.000	0.000	0.000	0.000
249	A	300	HOH	0	0.010	0.010	13.546	0.012	0.012	0.000	0.000	0.000	0.000
250	A	302	HOH	0	-0.062	-0.039	34.046	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	304	HOH	0	0.007	0.008	23.442	0.005	0.005	0.000	0.000	0.000	0.000
252	A	305	HOH	0	-0.048	-0.041	31.270	0.000	0.000	0.000	0.000	0.000	0.000
253	A	306	HOH	0	-0.004	-0.005	29.328	0.002	0.002	0.000	0.000	0.000	0.000
254	A	307	HOH	0	-0.031	-0.022	20.696	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	309	HOH	0	-0.004	-0.009	20.647	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	310	HOH	0	0.007	-0.011	15.547	0.014	0.014	0.000	0.000	0.000	0.000
257	A	312	HOH	0	-0.015	-0.010	21.148	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	313	HOH	0	-0.004	0.007	37.046	0.000	0.000	0.000	0.000	0.000	0.000
259	A	318	HOH	0	-0.008	-0.001	12.643	-0.017	-0.017	0.000	0.000	0.000	0.000
260	A	320	HOH	0	-0.034	-0.048	17.767	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	321	HOH	0	-0.083	-0.071	25.926	0.001	0.001	0.000	0.000	0.000	0.000
262	A	322	HOH	0	-0.040	-0.030	14.065	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	324	HOH	0	-0.024	-0.023	31.588	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	325	HOH	0	0.000	0.002	27.452	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	326	HOH	0	-0.001	0.006	25.242	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	328	HOH	0	-0.050	-0.034	34.830	0.001	0.001	0.000	0.000	0.000	0.000
267	A	330	HOH	0	-0.046	-0.032	19.855	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	331	HOH	0	-0.037	-0.029	31.621	0.000	0.000	0.000	0.000	0.000	0.000
269	A	333	HOH	0	-0.064	-0.065	6.786	-0.042	-0.042	0.000	0.000	0.000	0.000
270	A	334	HOH	0	0.008	0.010	6.465	0.125	0.125	0.000	0.000	0.000	0.000
271	A	336	HOH	0	-0.009	-0.011	36.171	0.000	0.000	0.000	0.000	0.000	0.000
272	A	337	HOH	0	0.027	0.013	20.005	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	338	HOH	0	0.025	0.028	25.588	0.002	0.002	0.000	0.000	0.000	0.000
274	A	341	HOH	0	0.000	-0.020	3.147	-0.877	0.017	0.113	-0.619	-0.387	-0.006
275	A	342	HOH	0	-0.024	-0.022	27.321	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	343	HOH	0	-0.003	-0.009	31.965	0.001	0.001	0.000	0.000	0.000	0.000
277	A	344	HOH	0	-0.006	0.009	26.866	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	347	HOH	0	-0.017	-0.013	27.452	0.001	0.001	0.000	0.000	0.000	0.000
279	A	348	HOH	0	-0.015	-0.005	26.109	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	350	HOH	0	-0.037	-0.028	21.618	0.002	0.002	0.000	0.000	0.000	0.000
281	A	351	HOH	0	-0.027	-0.020	6.158	-0.265	-0.265	0.000	0.000	0.000	0.000
282	A	353	HOH	0	-0.062	-0.043	8.672	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	354	HOH	0	-0.001	0.009	23.654	0.000	0.000	0.000	0.000	0.000	0.000
284	A	356	HOH	0	-0.031	-0.027	39.316	0.000	0.000	0.000	0.000	0.000	0.000
285	A	357	HOH	0	0.024	0.019	24.281	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	359	HOH	0	-0.048	-0.027	43.621	0.000	0.000	0.000	0.000	0.000	0.000
287	A	360	HOH	0	-0.059	-0.061	34.085	0.000	0.000	0.000	0.000	0.000	0.000
288	A	361	HOH	0	-0.020	-0.015	31.217	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	362	HOH	0	-0.012	-0.007	5.332	0.173	0.173	0.000	0.000	0.000	0.000
290	A	363	HOH	0	-0.038	-0.029	22.105	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	364	HOH	0	-0.028	-0.035	34.278	0.001	0.001	0.000	0.000	0.000	0.000
292	A	365	HOH	0	-0.010	-0.013	31.011	0.001	0.001	0.000	0.000	0.000	0.000
293	A	366	HOH	0	-0.052	-0.026	33.293	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	367	HOH	0	0.022	-0.013	20.827	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	373	HOH	0	-0.036	-0.016	34.277	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	376	HOH	0	-0.024	-0.030	30.744	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	379	HOH	0	-0.021	-0.013	34.140	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	380	HOH	0	0.002	-0.004	9.541	-0.050	-0.050	0.000	0.000	0.000	0.000
299	A	381	HOH	0	0.020	0.008	26.775	0.002	0.002	0.000	0.000	0.000	0.000
300	A	382	HOH	0	0.015	0.016	10.579	0.018	0.018	0.000	0.000	0.000	0.000
301	A	383	HOH	0	-0.013	-0.016	28.232	0.000	0.000	0.000	0.000	0.000	0.000
302	A	385	HOH	0	-0.053	-0.037	34.341	0.000	0.000	0.000	0.000	0.000	0.000
303	A	386	HOH	0	-0.022	-0.014	21.818	0.006	0.006	0.000	0.000	0.000	0.000
304	A	393	HOH	0	-0.008	-0.018	26.677	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	395	HOH	0	-0.041	-0.033	28.025	0.002	0.002	0.000	0.000	0.000	0.000
306	A	396	HOH	0	-0.039	-0.033	21.245	0.004	0.004	0.000	0.000	0.000	0.000
307	A	397	HOH	0	-0.051	-0.059	31.439	0.002	0.002	0.000	0.000	0.000	0.000
308	A	398	HOH	0	-0.025	0.002	4.634	0.448	0.483	-0.001	-0.007	-0.028	0.000
309	A	399	HOH	0	0.033	0.024	38.769	0.001	0.001	0.000	0.000	0.000	0.000
310	A	401	HOH	0	-0.040	-0.022	32.241	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	402	HOH	0	-0.034	-0.023	26.206	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	409	HOH	0	0.018	0.016	23.462	0.004	0.004	0.000	0.000	0.000	0.000
313	A	410	HOH	0	-0.020	0.007	34.238	0.000	0.000	0.000	0.000	0.000	0.000
314	A	411	HOH	0	-0.033	-0.043	33.298	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	412	HOH	0	-0.035	-0.031	34.305	0.001	0.001	0.000	0.000	0.000	0.000
316	A	416	HOH	0	-0.041	-0.035	26.402	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	418	HOH	0	-0.052	-0.058	9.999	-0.034	-0.034	0.000	0.000	0.000	0.000
318	A	421	HOH	0	-0.046	-0.028	19.173	0.002	0.002	0.000	0.000	0.000	0.000
319	A	424	HOH	0	-0.039	-0.036	30.577	0.002	0.002	0.000	0.000	0.000	0.000
320	A	425	HOH	0	-0.018	-0.010	22.692	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	426	HOH	0	-0.044	-0.035	26.795	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	427	HOH	0	0.013	0.017	11.892	0.013	0.013	0.000	0.000	0.000	0.000
323	A	433	HOH	0	-0.052	-0.034	21.968	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	434	HOH	0	-0.027	-0.033	19.759	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	436	HOH	0	-0.059	-0.034	36.034	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	437	HOH	0	-0.035	-0.030	42.218	0.000	0.000	0.000	0.000	0.000	0.000
327	A	438	HOH	0	-0.017	-0.016	33.338	0.000	0.000	0.000	0.000	0.000	0.000
328	A	440	HOH	0	-0.020	-0.023	25.542	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	444	HOH	0	-0.059	-0.043	34.054	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	445	HOH	0	-0.028	-0.017	35.776	0.000	0.000	0.000	0.000	0.000	0.000
331	A	446	HOH	0	-0.057	-0.050	39.319	0.000	0.000	0.000	0.000	0.000	0.000
332	A	450	HOH	0	-0.010	-0.018	31.222	0.001	0.001	0.000	0.000	0.000	0.000
333	A	451	HOH	0	0.027	0.041	28.474	0.002	0.002	0.000	0.000	0.000	0.000
334	A	452	HOH	0	0.004	-0.004	13.356	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	453	HOH	0	0.050	0.036	12.381	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	456	HOH	0	-0.035	-0.030	20.695	0.005	0.005	0.000	0.000	0.000	0.000
337	A	461	HOH	0	0.032	0.021	17.451	0.010	0.010	0.000	0.000	0.000	0.000
338	A	465	HOH	0	-0.042	-0.044	18.012	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	469	HOH	0	-0.036	-0.034	21.016	0.004	0.004	0.000	0.000	0.000	0.000
340	A	470	HOH	0	-0.017	-0.022	25.010	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	473	HOH	0	-0.047	-0.031	35.619	-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:1:ACE)