FMO DATABASE

FMODB ID: XM99Z

Calculation Name: 3LHC-A-Xray29

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LHC

Chain ID: A

ChEMBL ID:

UniProt ID: P81180

Base Structure: X-ray

Registration Date: 2018-09-06

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge	NA+=1,PO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-722225.812047
FMO2-HF: Nuclear repulsion	675664.653274
FMO2-HF: Total energy	-46561.158773
FMO2-MP2: Total energy	-46688.23191

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:LEU)

Summations of interaction energy for fragment #1(A:1:LEU)

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.
-228.778	-226.015	19.612	-14.421	-7.954	-0.154

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.792 / q_NPA : 0.869

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	LYS	1	0.928	0.948	2.893	64.660	66.420	0.003	-0.670	-1.093	0.000
4	A	4	PHE	0	0.071	0.039	6.520	4.101	4.101	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.022	-0.005	9.178	1.533	1.533	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.038	0.021	9.615	3.108	3.108	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.027	0.035	11.221	1.875	1.875	0.000	0.000	0.000	0.000
8	A	22	CYS	0	-0.054	-0.010	13.043	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.023	0.019	15.143	0.371	0.371	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.003	-0.014	18.405	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.014	0.028	15.761	0.080	0.080	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.000	0.019	18.170	0.680	0.680	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.018	0.007	15.761	-0.760	-0.760	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.018	0.014	19.250	0.529	0.529	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.015	-0.004	21.222	-0.091	-0.091	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.005	-0.011	18.067	-0.189	-0.189	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.018	0.020	16.874	-1.117	-1.117	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.014	0.011	12.104	0.343	0.343	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.005	-0.014	15.992	0.027	0.027	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.001	-0.025	14.966	-0.225	-0.225	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.003	0.004	17.038	0.393	0.393	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.786	-0.889	15.190	-17.322	-17.322	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.931	0.974	14.809	14.270	14.270	0.000	0.000	0.000	0.000
24	A	25	THR	0	0.025	-0.015	15.224	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.072	-0.030	16.864	-0.157	-0.157	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.053	0.048	19.547	0.735	0.735	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.012	-0.005	21.177	0.225	0.225	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.007	-0.018	18.103	-0.377	-0.377	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.051	-0.038	17.459	1.516	1.516	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.003	0.014	18.182	-0.908	-0.908	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.073	-0.015	15.522	0.293	0.293	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.069	0.019	16.574	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.019	0.003	10.499	-0.303	-0.303	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.764	-0.850	14.714	-15.427	-15.427	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.019	-0.022	11.308	-0.861	-0.861	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.052	0.028	14.300	-0.730	-0.730	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.001	0.008	15.390	0.232	0.232	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.073	-0.033	8.987	-0.466	-0.466	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.014	-0.009	10.601	-1.898	-1.898	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.028	0.032	13.026	1.289	1.289	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.005	-0.011	15.697	-0.518	-0.518	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.021	-0.020	16.839	0.595	0.595	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.937	-0.978	19.412	-12.277	-12.277	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.024	0.021	22.116	0.079	0.079	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.072	-0.028	17.202	-0.457	-0.457	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.032	0.024	14.805	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.884	0.952	12.322	17.386	17.386	0.000	0.000	0.000	0.000
48	A	49	TRP	0	0.053	0.031	7.594	0.188	0.188	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.023	0.030	7.895	1.914	1.914	0.000	0.000	0.000	0.000
50	A	51	SER	0	0.023	0.019	9.784	-1.275	-1.275	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.085	0.066	10.584	2.275	2.275	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.075	0.020	12.827	-0.423	-0.423	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.007	-0.002	13.219	0.187	0.187	0.000	0.000	0.000	0.000
54	A	55	GLH	0	-0.075	-0.037	7.480	1.104	1.104	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.001	0.017	11.800	-0.504	-0.504	0.000	0.000	0.000	0.000
56	A	72	CYS	0	-0.044	-0.002	14.296	0.464	0.464	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.929	0.919	17.379	11.809	11.809	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.035	-0.017	20.021	0.246	0.246	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.062	0.089	20.279	0.311	0.311	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.010	0.019	23.353	0.115	0.115	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.039	0.037	26.984	-0.211	-0.211	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.033	-0.018	29.410	0.222	0.222	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.012	-0.011	31.755	0.018	0.018	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.015	-0.023	34.363	-0.070	-0.070	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.026	0.009	31.638	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.825	-0.892	29.483	-9.607	-9.607	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.001	0.019	21.732	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.007	0.000	26.183	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.023	-0.005	21.511	-0.292	-0.292	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.780	-0.842	22.470	-10.756	-10.756	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.966	0.992	14.093	17.853	17.853	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.035	0.027	17.566	-0.631	-0.631	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.048	0.013	16.873	-0.463	-0.463	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.013	-0.003	17.939	-0.351	-0.351	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.006	0.009	18.149	0.070	0.070	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.034	0.004	19.186	-0.082	-0.082	0.000	0.000	0.000	0.000
77	A	79	PHE	0	-0.013	-0.021	17.272	-0.419	-0.419	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.006	0.013	22.138	0.568	0.568	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.012	0.008	23.708	-0.223	-0.223	0.000	0.000	0.000	0.000
80	A	82	THR	0	-0.020	0.004	22.015	0.223	0.223	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.939	0.957	25.464	9.303	9.303	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.005	0.022	23.331	-0.081	-0.081	0.000	0.000	0.000	0.000
83	A	85	ASN	0	0.036	0.021	26.641	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.001	-0.001	24.657	-0.183	-0.183	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.800	-0.910	28.012	-8.713	-8.713	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.884	-0.912	28.023	-9.590	-9.590	0.000	0.000	0.000	0.000
87	A	89	HIS	1	0.805	0.862	26.020	10.679	10.679	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.044	0.013	24.509	-0.215	-0.215	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.064	0.039	28.411	0.328	0.328	0.000	0.000	0.000	0.000
90	A	92	ASN	0	0.016	0.005	31.008	-0.268	-0.268	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.009	-0.021	31.684	0.267	0.267	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.933	-0.972	34.237	-7.733	-7.733	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.031	0.028	35.925	0.031	0.031	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.050	-0.027	29.683	-0.184	-0.184	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.020	-0.009	28.154	0.030	0.030	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.883	0.939	26.928	9.690	9.690	0.000	0.000	0.000	0.000
97	A	99	TYR	0	0.011	0.008	23.291	0.109	0.109	0.000	0.000	0.000	0.000
98	A	100	GLU	-2	-1.499	-1.785	25.736	-19.682	-19.682	0.000	0.000	0.000	0.000
99	A	221	NA+	1	0.750	0.926	20.217	13.395	13.395	0.000	0.000	0.000	0.000
100	A	222	NA+	1	0.732	0.941	34.400	8.610	8.610	0.000	0.000	0.000	0.000
101	A	223	PO4	-2	-1.687	-1.806	1.705	-226.148	-225.664	19.606	-13.576	-6.514	-0.153
102	A	224	PO4	-2	-2.011	-2.022	20.839	-25.719	-25.719	0.000	0.000	0.000	0.000
103	A	225	PO4	-2	-1.789	-1.881	4.794	-70.636	-70.517	0.000	-0.006	-0.112	0.000
104	A	101	HOH	0	0.026	0.019	15.392	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	102	HOH	0	-0.034	-0.018	23.343	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	103	HOH	0	-0.049	-0.034	34.206	0.062	0.062	0.000	0.000	0.000	0.000
107	A	104	HOH	0	-0.007	-0.008	6.207	1.786	1.786	0.000	0.000	0.000	0.000
108	A	105	HOH	0	-0.007	-0.011	28.511	0.058	0.058	0.000	0.000	0.000	0.000
109	A	106	HOH	0	-0.048	-0.041	19.431	0.313	0.313	0.000	0.000	0.000	0.000
110	A	107	HOH	0	-0.013	-0.006	8.838	1.382	1.382	0.000	0.000	0.000	0.000
111	A	108	HOH	0	0.015	0.010	21.896	-0.086	-0.086	0.000	0.000	0.000	0.000
112	A	109	HOH	0	0.002	0.002	28.649	0.002	0.002	0.000	0.000	0.000	0.000
113	A	110	HOH	0	0.056	0.035	9.679	0.703	0.703	0.000	0.000	0.000	0.000
114	A	111	HOH	0	0.033	-0.017	17.012	0.342	0.342	0.000	0.000	0.000	0.000
115	A	112	HOH	0	0.051	0.033	21.667	-0.223	-0.223	0.000	0.000	0.000	0.000
116	A	113	HOH	0	-0.012	-0.011	26.300	0.173	0.173	0.000	0.000	0.000	0.000
117	A	114	HOH	0	-0.027	-0.018	10.948	-0.936	-0.936	0.000	0.000	0.000	0.000
118	A	115	HOH	0	-0.040	-0.022	36.789	0.025	0.025	0.000	0.000	0.000	0.000
119	A	116	HOH	0	-0.024	-0.020	14.586	0.023	0.023	0.000	0.000	0.000	0.000
120	A	117	HOH	0	-0.037	-0.032	26.607	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	118	HOH	0	-0.051	-0.029	14.969	0.163	0.163	0.000	0.000	0.000	0.000
122	A	119	HOH	0	-0.042	-0.020	3.024	7.532	7.899	0.004	-0.164	-0.208	-0.001
123	A	120	HOH	0	-0.054	-0.028	12.642	0.218	0.218	0.000	0.000	0.000	0.000
124	A	121	HOH	0	-0.032	-0.033	16.070	0.242	0.242	0.000	0.000	0.000	0.000
125	A	122	HOH	0	-0.024	-0.012	17.247	-0.309	-0.309	0.000	0.000	0.000	0.000
126	A	123	HOH	0	0.023	0.019	22.368	-0.217	-0.217	0.000	0.000	0.000	0.000
127	A	124	HOH	0	-0.024	-0.022	25.488	-0.090	-0.090	0.000	0.000	0.000	0.000
128	A	125	HOH	0	-0.014	-0.008	27.567	0.113	0.113	0.000	0.000	0.000	0.000
129	A	126	HOH	0	-0.024	-0.023	26.199	0.067	0.067	0.000	0.000	0.000	0.000
130	A	127	HOH	0	-0.042	-0.038	13.225	-0.404	-0.404	0.000	0.000	0.000	0.000
131	A	129	HOH	0	-0.017	-0.013	14.039	-0.121	-0.121	0.000	0.000	0.000	0.000
132	A	131	HOH	0	0.022	0.023	13.765	-0.501	-0.501	0.000	0.000	0.000	0.000
133	A	132	HOH	0	-0.034	-0.025	14.865	0.518	0.518	0.000	0.000	0.000	0.000
134	A	133	HOH	0	0.023	0.028	27.164	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	134	HOH	0	0.016	0.016	22.387	0.133	0.133	0.000	0.000	0.000	0.000
136	A	135	HOH	0	0.000	-0.007	15.860	-0.107	-0.107	0.000	0.000	0.000	0.000
137	A	136	HOH	0	0.021	0.010	33.727	0.020	0.020	0.000	0.000	0.000	0.000
138	A	137	HOH	0	-0.075	-0.058	28.341	0.115	0.115	0.000	0.000	0.000	0.000
139	A	138	HOH	0	0.001	0.003	21.270	-0.244	-0.244	0.000	0.000	0.000	0.000
140	A	139	HOH	0	-0.063	-0.044	26.801	-0.075	-0.075	0.000	0.000	0.000	0.000
141	A	140	HOH	0	-0.023	-0.019	34.833	0.021	0.021	0.000	0.000	0.000	0.000
142	A	141	HOH	0	-0.063	-0.048	15.398	0.301	0.301	0.000	0.000	0.000	0.000
143	A	142	HOH	0	0.022	0.017	23.957	-0.228	-0.228	0.000	0.000	0.000	0.000
144	A	143	HOH	0	-0.038	-0.041	25.933	0.014	0.014	0.000	0.000	0.000	0.000
145	A	144	HOH	0	-0.055	-0.044	11.736	-0.570	-0.570	0.000	0.000	0.000	0.000
146	A	145	HOH	0	0.001	-0.002	23.689	-0.144	-0.144	0.000	0.000	0.000	0.000
147	A	146	HOH	0	-0.038	-0.035	11.570	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	147	HOH	0	-0.015	-0.013	25.171	-0.054	-0.054	0.000	0.000	0.000	0.000
149	A	149	HOH	0	0.027	0.014	26.948	-0.073	-0.073	0.000	0.000	0.000	0.000
150	A	151	HOH	0	0.027	0.016	18.051	-0.067	-0.067	0.000	0.000	0.000	0.000
151	A	152	HOH	0	-0.017	-0.016	21.108	-0.083	-0.083	0.000	0.000	0.000	0.000
152	A	153	HOH	0	-0.034	-0.025	32.311	0.114	0.114	0.000	0.000	0.000	0.000
153	A	154	HOH	0	0.001	0.006	26.312	-0.067	-0.067	0.000	0.000	0.000	0.000
154	A	155	HOH	0	-0.040	-0.026	30.652	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	157	HOH	0	-0.043	-0.034	25.121	-0.105	-0.105	0.000	0.000	0.000	0.000
156	A	158	HOH	0	-0.024	-0.020	19.382	-0.293	-0.293	0.000	0.000	0.000	0.000
157	A	159	HOH	0	0.024	0.016	20.569	-0.284	-0.284	0.000	0.000	0.000	0.000
158	A	161	HOH	0	-0.052	-0.038	21.275	0.179	0.179	0.000	0.000	0.000	0.000
159	A	164	HOH	0	0.057	0.037	25.396	-0.198	-0.198	0.000	0.000	0.000	0.000
160	A	166	HOH	0	-0.025	-0.020	21.785	0.223	0.223	0.000	0.000	0.000	0.000
161	A	167	HOH	0	0.025	0.027	13.974	0.331	0.331	0.000	0.000	0.000	0.000
162	A	168	HOH	0	-0.015	-0.004	31.279	0.123	0.123	0.000	0.000	0.000	0.000
163	A	178	HOH	0	0.016	0.018	19.561	-0.286	-0.286	0.000	0.000	0.000	0.000
164	A	179	HOH	0	-0.017	-0.033	24.000	0.241	0.241	0.000	0.000	0.000	0.000
165	A	180	HOH	0	-0.064	-0.049	27.988	0.050	0.050	0.000	0.000	0.000	0.000
166	A	183	HOH	0	0.031	0.022	22.706	-0.181	-0.181	0.000	0.000	0.000	0.000
167	A	186	HOH	0	-0.045	-0.023	16.168	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	187	HOH	0	-0.044	-0.036	13.600	0.180	0.180	0.000	0.000	0.000	0.000
169	A	192	HOH	0	-0.005	-0.005	18.715	-0.277	-0.277	0.000	0.000	0.000	0.000
170	A	193	HOH	0	-0.003	-0.003	30.293	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	194	HOH	0	-0.025	-0.033	13.584	0.217	0.217	0.000	0.000	0.000	0.000
172	A	195	HOH	0	-0.097	-0.066	6.734	0.882	0.882	0.000	0.000	0.000	0.000
173	A	197	HOH	0	-0.038	-0.026	27.823	0.137	0.137	0.000	0.000	0.000	0.000
174	A	198	HOH	0	0.032	0.024	36.796	0.051	0.051	0.000	0.000	0.000	0.000
175	A	199	HOH	0	-0.007	-0.002	34.796	0.058	0.058	0.000	0.000	0.000	0.000
176	A	200	HOH	0	-0.004	-0.002	12.526	0.471	0.471	0.000	0.000	0.000	0.000
177	A	201	HOH	0	-0.036	-0.032	11.991	0.374	0.374	0.000	0.000	0.000	0.000
178	A	202	HOH	0	0.002	0.010	15.848	-0.321	-0.321	0.000	0.000	0.000	0.000
179	A	203	HOH	0	-0.026	-0.028	20.286	0.046	0.046	0.000	0.000	0.000	0.000
180	A	207	HOH	0	-0.046	-0.048	21.154	0.034	0.034	0.000	0.000	0.000	0.000
181	A	210	HOH	0	-0.020	-0.006	33.006	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	211	HOH	0	-0.017	-0.013	26.289	0.144	0.144	0.000	0.000	0.000	0.000
183	A	212	HOH	0	-0.037	-0.023	28.718	-0.090	-0.090	0.000	0.000	0.000	0.000
184	A	213	HOH	0	0.061	0.038	23.637	0.174	0.174	0.000	0.000	0.000	0.000
185	A	215	HOH	0	-0.026	-0.032	3.985	4.035	4.068	-0.001	-0.005	-0.027	0.000
186	A	216	HOH	0	-0.010	-0.014	26.772	0.078	0.078	0.000	0.000	0.000	0.000
187	A	217	HOH	0	-0.004	-0.013	10.984	0.370	0.370	0.000	0.000	0.000	0.000
188	A	218	HOH	0	-0.031	-0.018	35.257	-0.098	-0.098	0.000	0.000	0.000	0.000

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