FMO DATABASE

FMODB ID: P4LRN

Calculation Name: 3ITF-A-Xray26

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3ITF

Chain ID: A

ChEMBL ID:

UniProt ID: P0AE85

Base Structure: X-ray

Registration Date: 2018-07-26

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1084309.029768
FMO2-HF: Nuclear repulsion	1027508.150133
FMO2-HF: Total energy	-56800.879635
FMO2-MP2: Total energy	-56958.269706

3D Structure Molmil

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:39:ACE)

Summations of interaction energy for fragment #1(A:39: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.
3.112	-2.174	24.582	-12.958	-6.342	-0.043

Interaction energy analysis for fragmet #1(A:39:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : -0.037

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	41	THR	0	0.098	0.034	3.775	1.130	2.027	-0.018	-0.452	-0.427	0.000
4	A	42	GLN	0	0.015	0.022	7.334	0.314	0.314	0.000	0.000	0.000	0.000
5	A	43	SER	0	0.022	0.011	9.431	0.018	0.018	0.000	0.000	0.000	0.000
6	A	44	HIS	0	0.058	0.033	12.094	0.000	0.000	0.000	0.000	0.000	0.000
7	A	45	MET	0	-0.005	0.022	14.914	0.029	0.029	0.000	0.000	0.000	0.000
8	A	46	PHE	0	0.044	0.006	16.020	0.038	0.038	0.000	0.000	0.000	0.000
9	A	47	ASP	-1	-0.763	-0.867	18.034	-0.259	-0.259	0.000	0.000	0.000	0.000
10	A	48	GLY	0	-0.003	-0.003	20.281	0.019	0.019	0.000	0.000	0.000	0.000
11	A	49	ILE	0	-0.003	0.019	22.561	0.017	0.017	0.000	0.000	0.000	0.000
12	A	50	SER	0	-0.009	-0.008	24.840	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	51	LEU	0	0.014	0.014	22.335	0.006	0.006	0.000	0.000	0.000	0.000
14	A	52	THR	0	0.053	0.034	27.018	0.004	0.004	0.000	0.000	0.000	0.000
15	A	53	GLU	-1	-0.872	-0.957	27.464	-0.142	-0.142	0.000	0.000	0.000	0.000
16	A	54	HIS	0	0.049	0.021	27.103	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	55	GLN	0	-0.003	-0.006	25.155	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	56	ARG	1	0.945	0.968	22.351	0.162	0.162	0.000	0.000	0.000	0.000
19	A	57	GLN	0	0.051	0.039	22.163	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	58	GLN	0	0.041	0.033	22.136	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	59	MET	0	-0.002	-0.005	19.238	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	60	ARG	1	0.828	0.928	17.680	0.152	0.152	0.000	0.000	0.000	0.000
23	A	61	ASP	-1	-0.794	-0.888	17.464	-0.205	-0.205	0.000	0.000	0.000	0.000
24	A	62	LEU	0	-0.029	-0.013	16.701	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	63	MET	0	-0.003	0.001	11.050	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	64	GLN	0	-0.009	0.016	12.710	-0.081	-0.081	0.000	0.000	0.000	0.000
27	A	65	GLN	0	0.041	0.039	13.750	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	66	ALA	0	0.027	0.014	10.635	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	67	ARG	1	0.845	0.909	8.802	0.726	0.726	0.000	0.000	0.000	0.000
30	A	68	HIS	0	-0.007	0.013	9.371	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	69	GLU	-1	-0.832	-0.909	10.857	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	70	GLN	0	-0.070	-0.027	3.283	-1.988	-1.703	0.092	-0.416	0.039	-0.003
33	A	71	PRO	0	0.005	0.017	6.206	-0.137	-0.137	0.000	0.000	0.000	0.000
34	A	72	PRO	0	0.083	0.041	4.884	-0.298	-0.273	-0.001	-0.002	-0.021	0.000
35	A	73	VAL	0	0.062	0.027	3.459	0.249	0.429	0.007	-0.048	-0.139	0.000
36	A	74	ASN	0	-0.015	0.009	5.156	-0.368	-0.421	-0.001	-0.004	0.057	0.000
37	A	75	VAL	0	0.078	0.020	7.691	0.055	0.055	0.000	0.000	0.000	0.000
38	A	76	SER	0	0.037	0.024	9.952	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	77	GLH	0	-0.017	-0.027	8.917	-0.105	-0.105	0.000	0.000	0.000	0.000
40	A	78	LEU	0	-0.008	0.014	7.438	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	79	GLU	-1	-0.816	-0.885	10.884	0.121	0.121	0.000	0.000	0.000	0.000
42	A	80	THR	0	-0.024	-0.002	14.119	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	81	MET	0	0.016	0.010	12.805	-0.055	-0.055	0.000	0.000	0.000	0.000
44	A	82	HIS	0	0.025	0.044	14.682	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	83	ARG	1	0.887	0.920	16.332	-0.205	-0.205	0.000	0.000	0.000	0.000
46	A	84	LEU	0	-0.025	0.003	17.253	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	85	VAL	0	0.002	-0.003	16.786	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	86	THR	0	-0.035	-0.015	19.747	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	87	ALA	0	-0.029	0.010	22.277	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	88	GLU	-1	-0.889	-0.938	24.409	0.071	0.071	0.000	0.000	0.000	0.000
51	A	89	ASN	0	-0.037	-0.005	27.592	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	90	PHE	0	-0.006	0.010	20.670	0.012	0.012	0.000	0.000	0.000	0.000
53	A	91	ASP	-1	-0.701	-0.831	23.617	0.150	0.150	0.000	0.000	0.000	0.000
54	A	92	GLU	-1	-0.834	-0.922	21.933	0.170	0.170	0.000	0.000	0.000	0.000
55	A	93	ASN	0	-0.012	-0.007	21.431	0.024	0.024	0.000	0.000	0.000	0.000
56	A	94	ALA	0	-0.001	0.013	21.115	0.022	0.022	0.000	0.000	0.000	0.000
57	A	95	VAL	0	0.024	0.006	17.095	0.039	0.039	0.000	0.000	0.000	0.000
58	A	96	ARG	1	0.866	0.922	16.743	-0.143	-0.143	0.000	0.000	0.000	0.000
59	A	97	ALA	0	0.026	0.028	16.749	0.038	0.038	0.000	0.000	0.000	0.000
60	A	98	GLN	0	0.000	-0.012	13.227	0.105	0.105	0.000	0.000	0.000	0.000
61	A	99	ALA	0	0.027	0.002	12.395	0.100	0.100	0.000	0.000	0.000	0.000
62	A	100	GLU	-1	-0.797	-0.847	11.945	0.386	0.386	0.000	0.000	0.000	0.000
63	A	101	LYS	1	0.940	0.985	12.585	-0.374	-0.374	0.000	0.000	0.000	0.000
64	A	102	MET	0	-0.026	-0.012	8.312	0.040	0.040	0.000	0.000	0.000	0.000
65	A	103	ALA	0	0.023	0.022	7.824	0.411	0.411	0.000	0.000	0.000	0.000
66	A	104	ASN	0	0.015	-0.014	9.108	0.039	0.039	0.000	0.000	0.000	0.000
67	A	105	GLU	-1	-0.738	-0.826	6.040	1.156	1.156	0.000	0.000	0.000	0.000
68	A	106	GLN	0	0.029	0.005	3.528	-0.038	0.766	0.027	-0.469	-0.362	-0.003
69	A	107	ILE	0	-0.015	-0.003	5.725	-0.331	-0.331	0.000	0.000	0.000	0.000
70	A	108	ALA	0	0.019	0.019	8.209	-0.162	-0.162	0.000	0.000	0.000	0.000
71	A	109	ARG	1	0.792	0.946	2.089	1.592	-6.918	18.677	-7.209	-2.958	-0.007
72	A	110	GLN	0	0.048	0.029	6.259	-0.606	-0.606	0.000	0.000	0.000	0.000
73	A	111	VAL	0	0.002	0.008	8.093	-0.148	-0.148	0.000	0.000	0.000	0.000
74	A	112	GLU	-1	-0.806	-0.853	9.128	-0.111	-0.111	0.000	0.000	0.000	0.000
75	A	113	MET	0	-0.058	-0.037	7.174	-0.141	-0.141	0.000	0.000	0.000	0.000
76	A	114	ALA	0	-0.008	0.001	10.172	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	115	LYS	1	0.904	0.965	13.094	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	116	VAL	0	0.043	0.025	11.709	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	117	ARG	1	0.857	0.909	8.458	0.577	0.577	0.000	0.000	0.000	0.000
80	A	118	ASN	0	-0.017	-0.005	15.492	0.020	0.020	0.000	0.000	0.000	0.000
81	A	119	GLN	0	0.020	0.023	17.920	0.003	0.003	0.000	0.000	0.000	0.000
82	A	120	MET	0	-0.023	-0.017	15.779	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	121	TYR	0	0.001	-0.024	19.549	0.006	0.006	0.000	0.000	0.000	0.000
84	A	122	ARG	1	0.878	0.947	21.380	0.069	0.069	0.000	0.000	0.000	0.000
85	A	123	LEU	0	0.019	0.037	21.918	0.009	0.009	0.000	0.000	0.000	0.000
86	A	124	LEU	0	-0.070	-0.001	22.564	0.001	0.001	0.000	0.000	0.000	0.000
87	A	125	THR	0	0.030	0.001	26.281	0.006	0.006	0.000	0.000	0.000	0.000
88	A	126	PRO	0	0.076	0.035	28.693	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	127	GLU	-1	-0.816	-0.912	30.033	-0.063	-0.063	0.000	0.000	0.000	0.000
90	A	128	GLN	0	0.020	0.012	26.526	0.000	0.000	0.000	0.000	0.000	0.000
91	A	129	GLN	0	-0.014	0.001	25.055	0.001	0.001	0.000	0.000	0.000	0.000
92	A	130	ALA	0	0.031	0.022	25.918	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	131	VAL	0	0.010	0.015	26.331	0.001	0.001	0.000	0.000	0.000	0.000
94	A	132	LEU	0	-0.033	-0.007	20.213	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	133	ASN	0	-0.002	-0.015	22.984	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	134	GLU	-1	-0.863	-0.917	24.516	-0.055	-0.055	0.000	0.000	0.000	0.000
97	A	135	LYS	1	0.931	0.972	23.069	0.116	0.116	0.000	0.000	0.000	0.000
98	A	136	HIS	0	-0.025	-0.008	17.133	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	137	GLN	0	0.009	0.013	21.678	0.008	0.008	0.000	0.000	0.000	0.000
100	A	138	GLN	0	0.081	0.043	24.538	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	139	ARG	1	0.871	0.928	17.840	0.162	0.162	0.000	0.000	0.000	0.000
102	A	140	MET	0	-0.096	-0.054	17.403	0.009	0.009	0.000	0.000	0.000	0.000
103	A	141	GLU	-1	-0.807	-0.883	21.840	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	142	GLN	0	0.055	0.049	22.086	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	143	LEU	0	-0.073	-0.027	18.038	0.004	0.004	0.000	0.000	0.000	0.000
106	A	144	ARG	1	0.868	0.928	22.539	0.023	0.023	0.000	0.000	0.000	0.000
107	A	145	ASP	-1	-0.688	-0.793	26.012	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	146	VAL	0	0.012	-0.001	27.796	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	147	THR	0	-0.010	0.006	29.296	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	148	GLN	0	-0.062	-0.042	26.598	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	149	TRP	0	-0.106	-0.059	20.939	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	150	GLN	-1	-0.794	-0.849	27.476	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	4	HOH	0	-0.027	-0.024	9.234	0.009	0.009	0.000	0.000	0.000	0.000
114	A	151	HOH	0	-0.030	-0.019	7.489	0.016	0.016	0.000	0.000	0.000	0.000
115	A	152	HOH	0	-0.071	-0.050	16.791	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	153	HOH	0	-0.035	-0.020	26.168	0.002	0.002	0.000	0.000	0.000	0.000
117	A	155	HOH	0	0.012	0.002	7.034	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	156	HOH	0	-0.021	-0.012	19.835	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	157	HOH	0	-0.036	-0.020	15.160	0.010	0.010	0.000	0.000	0.000	0.000
120	A	158	HOH	0	-0.031	-0.029	15.382	0.008	0.008	0.000	0.000	0.000	0.000
121	A	159	HOH	0	-0.032	-0.028	14.553	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	160	HOH	0	-0.017	-0.017	26.921	0.002	0.002	0.000	0.000	0.000	0.000
123	A	161	HOH	0	-0.058	-0.045	16.681	0.000	0.000	0.000	0.000	0.000	0.000
124	A	162	HOH	0	0.005	0.002	23.020	0.002	0.002	0.000	0.000	0.000	0.000
125	A	163	HOH	0	-0.013	-0.011	25.218	0.003	0.003	0.000	0.000	0.000	0.000
126	A	164	HOH	0	-0.046	-0.032	2.353	0.289	0.532	2.451	-1.673	-1.022	-0.013
127	A	167	HOH	0	0.014	0.006	14.706	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	169	HOH	0	-0.035	-0.045	28.480	0.002	0.002	0.000	0.000	0.000	0.000
129	A	170	HOH	0	-0.018	-0.023	30.103	0.000	0.000	0.000	0.000	0.000	0.000
130	A	171	HOH	0	-0.082	-0.053	25.400	0.000	0.000	0.000	0.000	0.000	0.000
131	A	172	HOH	0	-0.081	-0.063	30.402	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	173	HOH	0	-0.004	0.018	26.650	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	174	HOH	0	-0.045	-0.030	22.536	0.006	0.006	0.000	0.000	0.000	0.000
134	A	177	HOH	0	-0.030	-0.020	12.213	0.028	0.028	0.000	0.000	0.000	0.000
135	A	178	HOH	0	-0.035	-0.029	27.009	0.003	0.003	0.000	0.000	0.000	0.000
136	A	179	HOH	0	0.028	0.022	11.371	0.011	0.011	0.000	0.000	0.000	0.000
137	A	180	HOH	0	0.009	-0.006	5.075	0.324	0.346	-0.001	-0.002	-0.019	0.000
138	A	182	HOH	0	0.008	0.003	22.229	0.003	0.003	0.000	0.000	0.000	0.000
139	A	183	HOH	0	-0.012	-0.008	19.788	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	184	HOH	0	0.022	0.018	12.178	0.012	0.012	0.000	0.000	0.000	0.000
141	A	185	HOH	0	-0.010	-0.012	22.493	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	188	HOH	0	-0.062	-0.033	31.363	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	189	HOH	0	0.003	0.011	16.754	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	191	HOH	0	-0.007	0.002	18.990	0.009	0.009	0.000	0.000	0.000	0.000
145	A	192	HOH	0	-0.010	-0.019	17.182	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	193	HOH	0	-0.031	-0.025	11.235	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	194	HOH	0	0.004	0.015	31.942	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	195	HOH	0	-0.035	-0.033	21.460	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	198	HOH	0	-0.005	0.004	3.702	0.085	0.340	0.004	-0.167	-0.093	-0.001
150	A	199	HOH	0	0.008	0.009	17.832	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	200	HOH	0	-0.047	-0.034	9.123	0.043	0.043	0.000	0.000	0.000	0.000
152	A	202	HOH	0	-0.010	-0.010	6.240	0.100	0.100	0.000	0.000	0.000	0.000
153	A	204	HOH	0	-0.029	-0.020	20.538	0.006	0.006	0.000	0.000	0.000	0.000
154	A	205	HOH	0	-0.007	-0.017	26.229	0.001	0.001	0.000	0.000	0.000	0.000
155	A	206	HOH	0	-0.046	-0.023	26.172	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	207	HOH	0	-0.033	-0.040	15.775	0.012	0.012	0.000	0.000	0.000	0.000
157	A	208	HOH	0	0.009	-0.010	16.071	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	210	HOH	0	-0.033	-0.051	12.012	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	211	HOH	0	-0.002	-0.001	10.544	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	216	HOH	0	-0.037	-0.042	5.757	0.439	0.439	0.000	0.000	0.000	0.000
161	A	217	HOH	0	-0.003	-0.002	5.554	0.468	0.468	0.000	0.000	0.000	0.000
162	A	218	HOH	0	-0.002	-0.008	17.402	0.015	0.015	0.000	0.000	0.000	0.000
163	A	219	HOH	0	-0.038	-0.025	21.409	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	220	HOH	0	-0.036	-0.029	28.648	0.002	0.002	0.000	0.000	0.000	0.000
165	A	221	HOH	0	-0.005	-0.015	27.174	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	223	HOH	0	-0.050	-0.074	33.334	0.001	0.001	0.000	0.000	0.000	0.000
167	A	224	HOH	0	-0.038	-0.018	30.326	0.001	0.001	0.000	0.000	0.000	0.000
168	A	225	HOH	0	-0.035	-0.027	22.463	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	227	HOH	0	-0.053	-0.046	18.436	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	228	HOH	0	-0.033	-0.023	17.563	0.010	0.010	0.000	0.000	0.000	0.000
171	A	231	HOH	0	-0.019	-0.036	2.925	-0.862	-0.362	0.425	-0.549	-0.377	-0.005
172	A	232	HOH	0	-0.045	-0.054	12.499	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	235	HOH	0	-0.032	-0.018	8.746	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	236	HOH	0	-0.047	-0.027	33.487	0.001	0.001	0.000	0.000	0.000	0.000
175	A	237	HOH	0	0.014	0.014	15.543	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	238	HOH	0	0.005	-0.005	16.155	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	239	HOH	0	-0.018	-0.012	13.702	0.008	0.008	0.000	0.000	0.000	0.000
178	A	241	HOH	0	0.018	0.013	27.722	0.001	0.001	0.000	0.000	0.000	0.000
179	A	242	HOH	0	-0.035	-0.021	23.310	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	243	HOH	0	-0.010	-0.011	25.963	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	244	HOH	0	-0.009	-0.011	22.323	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	245	HOH	0	0.000	-0.011	28.370	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	247	HOH	0	0.019	0.035	31.448	0.001	0.001	0.000	0.000	0.000	0.000
184	A	248	HOH	0	-0.010	-0.007	26.511	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	249	HOH	0	-0.013	-0.008	16.917	0.001	0.001	0.000	0.000	0.000	0.000
186	A	251	HOH	0	-0.044	-0.023	28.072	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	252	HOH	0	0.025	0.013	12.838	-0.040	-0.040	0.000	0.000	0.000	0.000
188	A	254	HOH	0	-0.029	-0.022	31.249	0.002	0.002	0.000	0.000	0.000	0.000
189	A	255	HOH	0	-0.010	-0.004	13.751	-0.039	-0.039	0.000	0.000	0.000	0.000
190	A	256	HOH	0	-0.001	-0.008	23.300	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	258	HOH	0	0.004	0.005	26.777	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	259	HOH	0	-0.010	-0.015	14.680	-0.034	-0.034	0.000	0.000	0.000	0.000
193	A	260	HOH	0	0.028	0.017	32.340	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	262	HOH	0	-0.081	-0.055	32.179	0.001	0.001	0.000	0.000	0.000	0.000
195	A	263	HOH	0	0.002	0.012	15.366	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	264	HOH	0	-0.014	-0.012	23.575	0.003	0.003	0.000	0.000	0.000	0.000
197	A	265	HOH	0	0.005	0.009	23.328	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	266	HOH	0	-0.013	-0.011	18.587	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	267	HOH	0	-0.029	-0.012	32.177	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	268	HOH	0	0.006	-0.005	7.357	-0.058	-0.058	0.000	0.000	0.000	0.000
201	A	269	HOH	0	-0.060	-0.054	25.243	0.002	0.002	0.000	0.000	0.000	0.000
202	A	270	HOH	0	-0.048	-0.026	9.959	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	273	HOH	0	0.003	0.013	5.367	0.238	0.238	0.000	0.000	0.000	0.000
204	A	275	HOH	0	0.008	0.006	17.511	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	277	HOH	0	-0.028	-0.032	34.206	0.000	0.000	0.000	0.000	0.000	0.000
206	A	278	HOH	0	-0.038	-0.043	19.714	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	280	HOH	0	-0.012	-0.001	29.898	0.000	0.000	0.000	0.000	0.000	0.000
208	A	282	HOH	0	-0.032	-0.024	21.649	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	284	HOH	0	-0.064	-0.041	8.790	0.022	0.022	0.000	0.000	0.000	0.000
210	A	285	HOH	0	0.000	0.007	27.583	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	288	HOH	0	0.030	0.016	23.038	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	289	HOH	0	-0.023	-0.019	27.010	0.000	0.000	0.000	0.000	0.000	0.000
213	A	294	HOH	0	-0.034	-0.014	24.378	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	298	HOH	0	-0.021	-0.019	34.414	0.001	0.001	0.000	0.000	0.000	0.000
215	A	301	HOH	0	-0.019	-0.024	18.357	0.011	0.011	0.000	0.000	0.000	0.000
216	A	304	HOH	0	0.033	0.023	18.613	0.006	0.006	0.000	0.000	0.000	0.000
217	A	312	HOH	0	0.037	0.035	2.063	0.388	0.454	2.920	-1.967	-1.020	-0.011
218	A	313	HOH	0	-0.020	-0.016	26.187	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	317	HOH	0	-0.031	-0.025	11.320	-0.067	-0.067	0.000	0.000	0.000	0.000
220	A	318	HOH	0	-0.016	-0.015	27.716	0.000	0.000	0.000	0.000	0.000	0.000
221	A	322	HOH	0	0.012	0.027	6.391	0.202	0.202	0.000	0.000	0.000	0.000
222	A	323	HOH	0	-0.014	-0.035	6.679	0.158	0.158	0.000	0.000	0.000	0.000
223	A	324	HOH	0	-0.033	-0.029	10.696	-0.060	-0.060	0.000	0.000	0.000	0.000
224	A	325	HOH	0	-0.018	-0.009	22.871	0.001	0.001	0.000	0.000	0.000	0.000
225	A	326	HOH	0	0.024	0.029	13.441	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	337	HOH	0	-0.034	-0.024	19.720	0.001	0.001	0.000	0.000	0.000	0.000
227	B	247	HOH	0	0.037	0.020	23.713	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:ACE)