FMO DATABASE

FMODB ID: P2LGR

Calculation Name: 2RKQ-A-Xray32

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RKQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VS97

Base Structure: X-ray

Registration Date: 2018-09-07

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	320
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2214775.792863
FMO2-HF: Nuclear repulsion	2138317.073112
FMO2-HF: Total energy	-76458.719751
FMO2-MP2: Total energy	-76677.079396

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:11:GLU)

Summations of interaction energy for fragment #1(A:11:GLU)

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.
-82.783	-81.95	32.57	-18.235	-15.166	0.008

Interaction energy analysis for fragmet #1(A:11:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.011

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	13	PRO	0	0.019	0.030	3.803	2.937	4.580	-0.018	-0.740	-0.885	-0.001
4	A	14	ILE	0	0.012	0.015	5.825	-0.064	-0.064	0.000	0.000	0.000	0.000
5	A	15	VAL	0	-0.017	-0.007	8.648	0.756	0.756	0.000	0.000	0.000	0.000
6	A	16	THR	0	0.016	-0.016	11.720	0.248	0.248	0.000	0.000	0.000	0.000
7	A	17	ARG	1	0.812	0.841	13.667	1.125	1.125	0.000	0.000	0.000	0.000
8	A	18	ALA	0	0.000	0.007	17.262	0.045	0.045	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.811	-0.857	12.833	-2.068	-2.068	0.000	0.000	0.000	0.000
10	A	20	TRP	0	-0.029	-0.012	15.936	0.108	0.108	0.000	0.000	0.000	0.000
11	A	21	ASN	0	-0.084	-0.035	18.888	0.125	0.125	0.000	0.000	0.000	0.000
12	A	22	ALA	0	0.036	0.035	20.097	0.074	0.074	0.000	0.000	0.000	0.000
13	A	23	LYS	1	0.892	0.942	22.081	0.746	0.746	0.000	0.000	0.000	0.000
14	A	24	PRO	0	0.014	0.022	23.777	-0.076	-0.076	0.000	0.000	0.000	0.000
15	A	25	PRO	0	0.050	0.027	23.346	0.008	0.008	0.000	0.000	0.000	0.000
16	A	26	ASN	0	-0.001	0.058	26.165	0.035	0.035	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.257	0.121	29.904	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	27	ALA	0	-0.010	0.005	28.540	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	28	ILE	0	0.003	-0.001	23.583	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	29	ASP	-1	-0.772	-0.854	26.501	-0.258	-0.258	0.000	0.000	0.000	0.000
21	A	30	SER	0	0.012	0.018	23.618	-0.054	-0.054	0.000	0.000	0.000	0.000
22	A	31	MET	0	-0.111	-0.023	19.147	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	32	VAL	0	0.030	0.018	20.961	0.025	0.025	0.000	0.000	0.000	0.000
24	A	33	THR	0	0.004	0.035	15.489	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	34	PRO	0	0.026	0.022	14.471	0.100	0.100	0.000	0.000	0.000	0.000
26	A	35	LEU	0	-0.051	-0.037	15.532	0.027	0.027	0.000	0.000	0.000	0.000
27	A	36	PRO	0	0.032	0.021	16.660	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.909	0.969	18.431	0.615	0.615	0.000	0.000	0.000	0.000
29	A	38	ALA	0	0.018	0.022	14.383	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	39	VAL	0	-0.009	0.001	16.383	0.086	0.086	0.000	0.000	0.000	0.000
31	A	40	ILE	0	0.016	0.010	14.597	-0.184	-0.184	0.000	0.000	0.000	0.000
32	A	41	ALA	0	-0.011	-0.015	18.205	0.236	0.236	0.000	0.000	0.000	0.000
33	A	42	HIS	0	-0.006	0.012	19.419	-0.271	-0.271	0.000	0.000	0.000	0.000
34	A	43	THR	0	0.005	-0.036	20.920	0.090	0.090	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.037	-0.002	23.447	0.121	0.121	0.000	0.000	0.000	0.000
36	A	45	GLY	0	0.013	0.018	25.633	0.094	0.094	0.000	0.000	0.000	0.000
37	A	46	GLY	0	-0.007	-0.016	26.552	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	47	ALA	0	0.022	-0.007	23.144	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	54	CYS	0	-0.078	0.001	18.411	0.090	0.090	0.000	0.000	0.000	0.000
40	A	49	ALA	0	0.057	0.019	20.730	-0.169	-0.169	0.000	0.000	0.000	0.000
41	A	50	ASP	-1	-0.797	-0.882	20.184	-1.455	-1.455	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.773	-0.902	16.909	-2.479	-2.479	0.000	0.000	0.000	0.000
43	A	52	VAL	0	-0.016	0.008	19.195	0.039	0.039	0.000	0.000	0.000	0.000
44	A	53	THR	0	0.011	-0.008	22.601	0.009	0.009	0.000	0.000	0.000	0.000
45	A	55	SER	0	0.046	0.018	19.303	0.039	0.039	0.000	0.000	0.000	0.000
46	A	56	GLN	0	-0.005	-0.003	20.390	0.099	0.099	0.000	0.000	0.000	0.000
47	A	57	HIS	0	-0.075	-0.042	22.275	0.155	0.155	0.000	0.000	0.000	0.000
48	A	58	MET	0	0.011	0.034	17.562	0.033	0.033	0.000	0.000	0.000	0.000
49	A	59	ARG	1	0.786	0.881	21.476	1.273	1.273	0.000	0.000	0.000	0.000
50	A	60	ASN	0	-0.041	-0.026	24.235	0.124	0.124	0.000	0.000	0.000	0.000
51	A	61	LEU	0	0.043	0.027	21.690	0.095	0.095	0.000	0.000	0.000	0.000
52	A	62	GLN	0	0.040	0.026	23.159	0.058	0.058	0.000	0.000	0.000	0.000
53	A	63	ASN	0	0.024	0.001	24.906	0.079	0.079	0.000	0.000	0.000	0.000
54	A	64	PHE	0	-0.012	0.000	28.261	0.078	0.078	0.000	0.000	0.000	0.000
55	A	65	GLN	0	0.046	0.024	24.174	0.008	0.008	0.000	0.000	0.000	0.000
56	A	66	MET	0	-0.040	0.055	26.862	0.022	0.022	0.000	0.000	0.000	0.000
57	A	67	SER	0	-0.028	-0.023	29.488	0.081	0.081	0.000	0.000	0.000	0.000
58	A	68	LYS	1	0.836	0.908	32.173	0.605	0.605	0.000	0.000	0.000	0.000
59	A	69	GLN	0	0.037	-0.002	28.579	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	70	LYS	1	0.881	0.962	32.055	0.479	0.479	0.000	0.000	0.000	0.000
61	A	71	PHE	0	-0.004	0.003	26.111	0.031	0.031	0.000	0.000	0.000	0.000
62	A	72	SER	0	0.045	0.019	27.040	0.000	0.000	0.000	0.000	0.000	0.000
63	A	73	ASP	-1	-0.704	-0.841	21.899	-0.967	-0.967	0.000	0.000	0.000	0.000
64	A	74	ILE	0	0.006	0.007	20.029	0.021	0.021	0.000	0.000	0.000	0.000
65	A	75	GLY	0	-0.023	-0.005	22.028	0.018	0.018	0.000	0.000	0.000	0.000
66	A	76	TYR	0	0.003	0.029	17.619	0.099	0.099	0.000	0.000	0.000	0.000
67	A	77	HIS	0	0.022	0.021	14.654	-0.069	-0.069	0.000	0.000	0.000	0.000
68	A	78	TYR	0	0.009	-0.002	9.953	-0.377	-0.377	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.034	-0.019	13.815	0.283	0.283	0.000	0.000	0.000	0.000
70	A	80	ILE	0	0.005	0.021	11.757	-0.294	-0.294	0.000	0.000	0.000	0.000
71	A	81	GLY	0	0.040	0.018	14.430	0.449	0.449	0.000	0.000	0.000	0.000
72	A	82	GLY	0	0.040	0.010	15.828	-0.313	-0.313	0.000	0.000	0.000	0.000
73	A	83	ASN	0	-0.011	-0.018	16.021	-0.161	-0.161	0.000	0.000	0.000	0.000
74	A	84	GLY	0	0.000	0.003	13.131	-0.130	-0.130	0.000	0.000	0.000	0.000
75	A	85	LYS	1	0.857	0.946	11.239	1.999	1.999	0.000	0.000	0.000	0.000
76	A	86	VAL	0	0.032	0.014	8.285	0.702	0.702	0.000	0.000	0.000	0.000
77	A	87	TYR	0	-0.056	-0.051	11.102	0.099	0.099	0.000	0.000	0.000	0.000
78	A	88	GLU	-1	-0.736	-0.834	12.685	-1.556	-1.556	0.000	0.000	0.000	0.000
79	A	89	GLY	0	0.006	0.005	13.958	0.246	0.246	0.000	0.000	0.000	0.000
80	A	90	ARG	1	0.791	0.870	17.031	0.996	0.996	0.000	0.000	0.000	0.000
81	A	91	SER	0	0.092	0.054	15.945	-0.179	-0.179	0.000	0.000	0.000	0.000
82	A	92	PRO	0	0.057	0.022	12.857	0.070	0.070	0.000	0.000	0.000	0.000
83	A	93	SER	0	0.035	0.041	15.943	0.081	0.081	0.000	0.000	0.000	0.000
84	A	94	GLN	0	0.018	0.021	18.899	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	95	ARG	1	0.902	0.945	20.307	0.274	0.274	0.000	0.000	0.000	0.000
86	A	96	GLY	0	0.046	0.025	21.388	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	97	ALA	0	-0.060	-0.026	22.030	0.116	0.116	0.000	0.000	0.000	0.000
88	A	98	PHE	0	-0.061	-0.039	20.091	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	99	ALA	0	0.046	0.034	24.703	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	100	GLY	0	0.028	0.027	26.602	0.054	0.054	0.000	0.000	0.000	0.000
91	A	101	PRO	0	0.031	0.011	28.430	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	102	ASN	0	0.002	0.007	26.315	0.075	0.075	0.000	0.000	0.000	0.000
93	A	103	ASN	0	0.025	0.019	24.055	-0.132	-0.132	0.000	0.000	0.000	0.000
94	A	104	ASP	-1	-0.842	-0.918	22.973	-0.446	-0.446	0.000	0.000	0.000	0.000
95	A	105	GLY	0	0.021	0.015	21.238	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	106	SER	0	-0.014	-0.015	19.134	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	107	LEU	0	0.031	0.019	11.593	0.019	0.019	0.000	0.000	0.000	0.000
98	A	108	GLY	0	0.009	-0.007	16.271	-0.081	-0.081	0.000	0.000	0.000	0.000
99	A	109	ILE	0	0.009	-0.001	11.914	-0.120	-0.120	0.000	0.000	0.000	0.000
100	A	110	ALA	0	-0.013	-0.008	15.381	0.165	0.165	0.000	0.000	0.000	0.000
101	A	111	PHE	0	0.029	0.011	13.962	-0.244	-0.244	0.000	0.000	0.000	0.000
102	A	112	ILE	0	0.000	-0.023	17.821	0.310	0.310	0.000	0.000	0.000	0.000
103	A	113	GLY	0	0.025	0.010	20.080	-0.105	-0.105	0.000	0.000	0.000	0.000
104	A	114	ASN	0	-0.052	-0.023	23.183	0.017	0.017	0.000	0.000	0.000	0.000
105	A	115	PHE	0	0.020	0.012	20.539	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	116	GLU	-1	-0.777	-0.885	24.147	-0.947	-0.947	0.000	0.000	0.000	0.000
107	A	117	GLU	-1	-0.962	-0.982	27.355	-0.834	-0.834	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.896	0.970	24.082	1.419	1.419	0.000	0.000	0.000	0.000
109	A	119	ALA	0	0.054	0.020	19.999	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	120	PRO	0	0.000	0.005	17.071	0.062	0.062	0.000	0.000	0.000	0.000
111	A	121	ASN	0	0.007	-0.009	17.187	0.217	0.217	0.000	0.000	0.000	0.000
112	A	122	LYS	1	0.922	0.941	12.529	3.513	3.513	0.000	0.000	0.000	0.000
113	A	123	GLU	-1	-0.722	-0.758	12.367	-3.396	-3.396	0.000	0.000	0.000	0.000
114	A	124	ALA	0	0.016	0.013	11.481	-0.852	-0.852	0.000	0.000	0.000	0.000
115	A	125	LEU	0	-0.012	-0.015	12.055	-0.424	-0.424	0.000	0.000	0.000	0.000
116	A	126	ASP	-1	-0.744	-0.832	8.739	-4.910	-4.910	0.000	0.000	0.000	0.000
117	A	127	ALA	0	0.054	0.041	7.633	-1.492	-1.492	0.000	0.000	0.000	0.000
118	A	128	ALA	0	-0.012	-0.012	7.730	-1.219	-1.219	0.000	0.000	0.000	0.000
119	A	129	LYS	1	0.855	0.926	8.462	3.584	3.584	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.754	-0.842	3.465	-14.026	-13.725	0.001	-0.054	-0.248	0.000
121	A	131	LEU	0	-0.004	0.001	4.490	-2.643	-2.461	-0.001	-0.029	-0.152	0.000
122	A	132	LEU	0	-0.034	-0.009	6.387	1.381	1.381	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.763	-0.841	4.389	-3.889	-3.611	-0.001	-0.050	-0.227	0.000
124	A	134	GLN	0	0.009	-0.006	2.429	-8.878	-5.737	2.458	-2.616	-2.983	-0.027
125	A	135	ALA	0	0.003	-0.003	4.564	3.003	3.051	-0.001	-0.011	-0.036	0.000
126	A	136	VAL	0	-0.004	0.008	8.139	1.142	1.142	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.851	0.921	3.654	-17.328	-16.403	0.005	-0.428	-0.502	0.003
128	A	138	GLN	0	-0.013	-0.001	4.338	-0.152	-0.099	-0.001	-0.009	-0.042	0.000
129	A	139	ALA	0	0.003	0.029	8.125	-0.383	-0.383	0.000	0.000	0.000	0.000
130	A	140	GLN	0	0.068	0.044	9.840	-0.832	-0.832	0.000	0.000	0.000	0.000
131	A	141	LEU	0	-0.038	0.004	11.383	-0.148	-0.148	0.000	0.000	0.000	0.000
132	A	142	VAL	0	0.007	0.017	12.872	0.366	0.366	0.000	0.000	0.000	0.000
133	A	143	GLU	-1	-0.802	-0.921	13.059	0.944	0.944	0.000	0.000	0.000	0.000
134	A	144	GLY	0	-0.003	0.023	14.582	-0.256	-0.256	0.000	0.000	0.000	0.000
135	A	145	TYR	0	-0.030	-0.014	12.040	-0.126	-0.126	0.000	0.000	0.000	0.000
136	A	146	LYS	1	0.929	0.971	17.149	0.366	0.366	0.000	0.000	0.000	0.000
137	A	147	LEU	0	-0.006	-0.002	14.793	-0.114	-0.114	0.000	0.000	0.000	0.000
138	A	148	LEU	0	-0.005	-0.002	18.005	0.095	0.095	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.033	0.001	19.904	-0.188	-0.188	0.000	0.000	0.000	0.000
140	A	150	HIS	0	-0.021	-0.033	21.931	0.046	0.046	0.000	0.000	0.000	0.000
141	A	151	ARG	1	0.780	0.880	23.507	1.037	1.037	0.000	0.000	0.000	0.000
142	A	152	GLN	0	0.039	0.014	23.436	-0.053	-0.053	0.000	0.000	0.000	0.000
143	A	153	VAL	0	0.027	0.029	23.790	0.060	0.060	0.000	0.000	0.000	0.000
144	A	154	SER	0	-0.026	-0.014	26.749	0.075	0.075	0.000	0.000	0.000	0.000
145	A	155	ALA	0	0.045	0.035	28.681	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	156	THR	0	-0.072	-0.046	26.809	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	157	LYS	1	0.904	0.942	29.111	0.837	0.837	0.000	0.000	0.000	0.000
148	A	158	SER	0	-0.017	0.010	23.779	-0.112	-0.112	0.000	0.000	0.000	0.000
149	A	159	PRO	0	0.009	-0.011	21.002	0.070	0.070	0.000	0.000	0.000	0.000
150	A	160	GLY	0	0.031	0.007	22.954	-0.087	-0.087	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.792	-0.911	24.421	-0.946	-0.946	0.000	0.000	0.000	0.000
152	A	162	ALA	0	0.024	0.034	24.083	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	163	LEU	0	-0.011	-0.002	17.359	-0.092	-0.092	0.000	0.000	0.000	0.000
154	A	164	TYR	0	-0.053	-0.054	20.248	-0.127	-0.127	0.000	0.000	0.000	0.000
155	A	165	ALA	0	0.061	0.034	21.956	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	166	LEU	0	-0.024	0.008	18.033	0.005	0.005	0.000	0.000	0.000	0.000
157	A	167	ILE	0	0.006	0.011	16.486	-0.052	-0.052	0.000	0.000	0.000	0.000
158	A	168	GLN	0	0.063	0.038	18.215	0.008	0.008	0.000	0.000	0.000	0.000
159	A	169	GLN	0	-0.012	0.017	18.843	-0.054	-0.054	0.000	0.000	0.000	0.000
160	A	170	TRP	0	-0.093	-0.030	13.245	-0.211	-0.211	0.000	0.000	0.000	0.000
161	A	171	PRO	0	0.050	0.031	12.795	0.203	0.203	0.000	0.000	0.000	0.000
162	A	172	ASN	0	0.028	0.011	14.729	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	173	TRP	0	-0.022	0.020	17.646	0.069	0.069	0.000	0.000	0.000	0.000
164	A	174	SER	0	0.005	0.007	19.592	0.161	0.161	0.000	0.000	0.000	0.000
165	A	175	GLU	-1	-0.886	-0.944	22.893	-0.538	-0.538	0.000	0.000	0.000	0.000
166	A	176	GLU	-1	-0.951	-0.950	24.705	-0.529	-0.529	0.000	0.000	0.000	0.000
167	A	177	MET	0	-0.080	-0.033	26.978	-0.100	-0.100	0.000	0.000	0.000	0.000
168	A	178	LEU	-1	-0.896	-0.932	25.967	-0.437	-0.437	0.000	0.000	0.000	0.000
169	A	179	HOH	0	0.000	-0.004	1.763	-18.640	-24.766	15.218	-5.750	-3.343	0.056
170	A	180	HOH	0	0.004	-0.002	2.007	-12.114	-13.415	6.132	-2.584	-2.247	-0.034
171	A	181	HOH	0	-0.026	-0.027	1.915	-5.249	-5.265	8.508	-4.941	-3.551	0.011
172	A	182	HOH	0	0.024	0.016	7.190	-0.637	-0.637	0.000	0.000	0.000	0.000
173	A	183	HOH	0	-0.030	-0.032	8.265	0.739	0.739	0.000	0.000	0.000	0.000
174	A	184	HOH	0	-0.025	-0.025	8.432	0.039	0.039	0.000	0.000	0.000	0.000
175	A	185	HOH	0	-0.030	-0.023	15.049	0.051	0.051	0.000	0.000	0.000	0.000
176	A	186	HOH	0	-0.002	-0.012	16.447	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	187	HOH	0	0.000	0.018	17.273	-0.119	-0.119	0.000	0.000	0.000	0.000
178	A	188	HOH	0	0.010	0.007	11.952	0.059	0.059	0.000	0.000	0.000	0.000
179	A	189	HOH	0	-0.040	-0.042	13.403	-0.129	-0.129	0.000	0.000	0.000	0.000
180	A	190	HOH	0	-0.041	-0.030	15.893	0.091	0.091	0.000	0.000	0.000	0.000
181	A	192	HOH	0	0.066	0.078	19.891	-0.049	-0.049	0.000	0.000	0.000	0.000
182	A	193	HOH	0	-0.007	-0.018	24.960	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	194	HOH	0	0.024	0.018	24.725	0.001	0.001	0.000	0.000	0.000	0.000
184	A	195	HOH	0	-0.060	-0.048	25.012	0.030	0.030	0.000	0.000	0.000	0.000
185	A	196	HOH	0	0.030	0.020	27.436	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	197	HOH	0	-0.020	-0.018	28.167	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	200	HOH	0	-0.019	-0.023	26.936	0.008	0.008	0.000	0.000	0.000	0.000
188	A	201	HOH	0	-0.047	-0.033	20.880	0.000	0.000	0.000	0.000	0.000	0.000
189	A	202	HOH	0	-0.030	-0.024	29.206	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	203	HOH	0	-0.031	-0.021	26.917	0.015	0.015	0.000	0.000	0.000	0.000
191	A	204	HOH	0	-0.258	-0.195	30.656	0.012	0.012	0.000	0.000	0.000	0.000
192	A	205	HOH	0	-0.036	-0.020	30.968	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	206	HOH	0	-0.035	-0.031	30.154	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	207	HOH	0	-0.008	0.000	28.415	0.004	0.004	0.000	0.000	0.000	0.000
195	A	208	HOH	0	-0.026	-0.019	31.410	0.013	0.013	0.000	0.000	0.000	0.000
196	A	209	HOH	0	-0.007	-0.012	25.099	0.013	0.013	0.000	0.000	0.000	0.000
197	A	210	HOH	0	0.008	0.002	24.426	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	211	HOH	0	-0.061	-0.046	22.273	0.032	0.032	0.000	0.000	0.000	0.000
199	A	212	HOH	0	0.016	0.009	25.284	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	213	HOH	0	0.008	0.000	21.003	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	214	HOH	0	-0.038	-0.034	19.400	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	216	HOH	0	-0.041	-0.036	14.643	0.092	0.092	0.000	0.000	0.000	0.000
203	A	217	HOH	0	-0.045	-0.046	11.662	0.042	0.042	0.000	0.000	0.000	0.000
204	A	219	HOH	0	-0.043	-0.031	11.542	-0.143	-0.143	0.000	0.000	0.000	0.000
205	A	222	HOH	0	-0.054	-0.040	19.830	0.027	0.027	0.000	0.000	0.000	0.000
206	A	223	HOH	0	0.028	0.006	27.311	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	224	HOH	0	0.009	0.007	28.436	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	225	HOH	0	0.031	0.016	23.511	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	226	HOH	0	0.003	-0.009	23.657	0.016	0.016	0.000	0.000	0.000	0.000
210	A	227	HOH	0	-0.014	0.001	26.306	0.009	0.009	0.000	0.000	0.000	0.000
211	A	228	HOH	0	0.044	0.031	30.763	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	229	HOH	0	0.025	0.040	24.340	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	231	HOH	0	-0.004	-0.008	20.037	0.059	0.059	0.000	0.000	0.000	0.000
214	A	237	HOH	0	-0.041	-0.027	21.416	0.053	0.053	0.000	0.000	0.000	0.000
215	A	238	HOH	0	0.017	0.010	18.150	-0.040	-0.040	0.000	0.000	0.000	0.000
216	A	239	HOH	0	-0.009	-0.011	17.358	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	240	HOH	0	0.013	-0.002	24.472	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	241	HOH	0	-0.094	-0.110	24.710	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	242	HOH	0	-0.032	-0.019	22.416	0.003	0.003	0.000	0.000	0.000	0.000
220	A	243	HOH	0	-0.013	-0.011	18.943	-0.070	-0.070	0.000	0.000	0.000	0.000
221	A	245	HOH	0	-0.022	-0.037	16.610	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	248	HOH	0	-0.023	-0.014	23.336	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	251	HOH	0	-0.015	-0.009	28.662	0.000	0.000	0.000	0.000	0.000	0.000
224	A	252	HOH	0	-0.011	-0.012	26.505	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	253	HOH	0	0.036	0.024	27.607	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	255	HOH	0	-0.052	-0.024	29.574	0.019	0.019	0.000	0.000	0.000	0.000
227	A	256	HOH	0	-0.005	0.001	30.158	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	258	HOH	0	0.017	-0.013	36.151	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	261	HOH	0	-0.003	0.011	31.806	0.003	0.003	0.000	0.000	0.000	0.000
230	A	263	HOH	0	-0.016	-0.010	32.077	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	264	HOH	0	0.028	0.031	7.080	-0.721	-0.721	0.000	0.000	0.000	0.000
232	A	266	HOH	0	-0.036	-0.023	10.000	-0.389	-0.389	0.000	0.000	0.000	0.000
233	A	267	HOH	0	0.006	-0.003	9.482	0.319	0.319	0.000	0.000	0.000	0.000
234	A	268	HOH	0	0.048	0.058	23.996	0.036	0.036	0.000	0.000	0.000	0.000
235	A	269	HOH	0	-0.031	-0.021	18.780	0.002	0.002	0.000	0.000	0.000	0.000
236	A	270	HOH	0	-0.027	-0.018	18.353	0.018	0.018	0.000	0.000	0.000	0.000
237	A	271	HOH	0	-0.053	-0.061	17.628	0.049	0.049	0.000	0.000	0.000	0.000
238	A	273	HOH	0	-0.058	-0.041	7.669	0.166	0.166	0.000	0.000	0.000	0.000
239	A	275	HOH	0	-0.038	-0.029	25.957	0.019	0.019	0.000	0.000	0.000	0.000
240	A	276	HOH	0	-0.021	-0.033	15.490	-0.068	-0.068	0.000	0.000	0.000	0.000
241	A	277	HOH	0	-0.029	-0.032	20.376	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	280	HOH	0	-0.013	-0.017	27.815	0.022	0.022	0.000	0.000	0.000	0.000
243	A	281	HOH	0	-0.041	-0.025	29.639	0.013	0.013	0.000	0.000	0.000	0.000
244	A	282	HOH	0	-0.021	-0.015	31.681	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	285	HOH	0	0.011	0.009	26.755	0.014	0.014	0.000	0.000	0.000	0.000
246	A	286	HOH	0	0.009	-0.005	26.595	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	287	HOH	0	0.015	0.009	24.126	-0.041	-0.041	0.000	0.000	0.000	0.000
248	A	288	HOH	0	0.023	0.009	15.787	-0.157	-0.157	0.000	0.000	0.000	0.000
249	A	290	HOH	0	0.007	-0.001	12.129	0.095	0.095	0.000	0.000	0.000	0.000
250	A	291	HOH	0	-0.030	-0.019	7.147	0.812	0.812	0.000	0.000	0.000	0.000
251	A	292	HOH	0	-0.062	-0.055	16.744	0.045	0.045	0.000	0.000	0.000	0.000
252	A	293	HOH	0	-0.003	-0.019	17.687	-0.114	-0.114	0.000	0.000	0.000	0.000
253	A	295	HOH	0	-0.011	-0.009	8.040	0.513	0.513	0.000	0.000	0.000	0.000
254	A	296	HOH	0	0.022	0.016	11.884	0.038	0.038	0.000	0.000	0.000	0.000
255	A	297	HOH	0	0.026	0.009	12.697	-0.103	-0.103	0.000	0.000	0.000	0.000
256	A	298	HOH	0	-0.048	-0.049	9.575	0.184	0.184	0.000	0.000	0.000	0.000
257	A	299	HOH	0	-0.044	-0.042	6.900	0.242	0.242	0.000	0.000	0.000	0.000
258	A	300	HOH	0	-0.066	-0.062	3.733	1.917	2.652	0.000	-0.460	-0.274	0.000
259	A	301	HOH	0	-0.056	-0.067	3.780	-3.529	-3.360	0.001	-0.101	-0.068	-0.001
260	A	303	HOH	0	0.011	0.014	19.008	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	304	HOH	0	-0.046	-0.035	20.662	0.038	0.038	0.000	0.000	0.000	0.000
262	A	305	HOH	0	-0.023	-0.034	18.990	0.062	0.062	0.000	0.000	0.000	0.000
263	A	306	HOH	0	-0.027	-0.018	20.427	0.052	0.052	0.000	0.000	0.000	0.000
264	A	308	HOH	0	0.023	0.016	31.332	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	309	HOH	0	0.014	0.025	27.712	-0.032	-0.032	0.000	0.000	0.000	0.000
266	A	310	HOH	0	-0.009	-0.012	28.111	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	311	HOH	0	0.024	0.021	29.000	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	312	HOH	0	-0.008	-0.007	29.964	0.017	0.017	0.000	0.000	0.000	0.000
269	A	313	HOH	0	-0.010	0.001	26.184	0.003	0.003	0.000	0.000	0.000	0.000
270	A	314	HOH	0	-0.058	-0.041	23.364	0.028	0.028	0.000	0.000	0.000	0.000
271	A	317	HOH	0	-0.039	-0.028	4.125	0.727	0.797	0.000	-0.009	-0.060	0.000
272	A	319	HOH	0	-0.034	-0.029	12.740	0.142	0.142	0.000	0.000	0.000	0.000
273	A	321	HOH	0	0.012	0.004	12.823	-0.041	-0.041	0.000	0.000	0.000	0.000
274	A	322	HOH	0	-0.007	-0.012	15.177	0.071	0.071	0.000	0.000	0.000	0.000
275	A	323	HOH	0	-0.049	-0.064	21.413	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	324	HOH	0	-0.023	-0.021	17.812	-0.045	-0.045	0.000	0.000	0.000	0.000
277	A	328	HOH	0	0.022	-0.014	27.984	0.028	0.028	0.000	0.000	0.000	0.000
278	A	333	HOH	0	0.025	0.016	29.804	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	335	HOH	0	-0.026	-0.024	26.820	0.019	0.019	0.000	0.000	0.000	0.000
280	A	336	HOH	0	0.043	0.035	29.750	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	338	HOH	0	-0.027	-0.016	19.578	0.002	0.002	0.000	0.000	0.000	0.000
282	A	340	HOH	0	-0.010	-0.010	20.695	0.000	0.000	0.000	0.000	0.000	0.000
283	A	342	HOH	0	-0.021	-0.024	25.121	0.044	0.044	0.000	0.000	0.000	0.000
284	A	343	HOH	0	0.017	0.033	26.553	-0.022	-0.022	0.000	0.000	0.000	0.000
285	A	344	HOH	0	0.043	0.028	27.653	-0.024	-0.024	0.000	0.000	0.000	0.000
286	A	346	HOH	0	0.030	0.023	28.142	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	347	HOH	0	-0.018	-0.026	26.597	0.027	0.027	0.000	0.000	0.000	0.000
288	A	349	HOH	0	0.027	0.021	30.092	-0.025	-0.025	0.000	0.000	0.000	0.000
289	A	350	HOH	0	-0.031	-0.017	27.397	-0.027	-0.027	0.000	0.000	0.000	0.000
290	A	355	HOH	0	-0.011	-0.008	22.357	0.027	0.027	0.000	0.000	0.000	0.000
291	A	361	HOH	0	-0.008	-0.001	18.795	0.066	0.066	0.000	0.000	0.000	0.000
292	A	363	HOH	0	-0.016	-0.018	29.952	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	367	HOH	0	-0.026	-0.008	14.127	-0.084	-0.084	0.000	0.000	0.000	0.000
294	A	369	HOH	0	-0.039	-0.023	15.627	0.077	0.077	0.000	0.000	0.000	0.000
295	A	374	HOH	0	-0.014	-0.037	17.347	-0.063	-0.063	0.000	0.000	0.000	0.000
296	A	378	HOH	0	0.033	0.034	31.620	-0.023	-0.023	0.000	0.000	0.000	0.000
297	A	379	HOH	0	0.086	0.096	21.371	0.001	0.001	0.000	0.000	0.000	0.000
298	A	383	HOH	0	0.008	0.005	22.772	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	386	HOH	0	0.046	0.030	27.790	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	390	HOH	0	-0.022	-0.018	33.325	0.011	0.011	0.000	0.000	0.000	0.000
301	A	392	HOH	0	-0.037	-0.031	10.894	0.011	0.011	0.000	0.000	0.000	0.000
302	A	395	HOH	0	0.017	0.027	34.906	0.003	0.003	0.000	0.000	0.000	0.000
303	A	398	HOH	0	-0.056	-0.047	26.366	0.034	0.034	0.000	0.000	0.000	0.000
304	A	400	HOH	0	-0.033	-0.026	25.911	0.025	0.025	0.000	0.000	0.000	0.000
305	A	401	HOH	0	-0.018	-0.015	28.337	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	402	HOH	0	-0.049	-0.028	12.094	-0.077	-0.077	0.000	0.000	0.000	0.000
307	A	403	HOH	0	-0.033	-0.023	13.154	-0.156	-0.156	0.000	0.000	0.000	0.000
308	A	404	HOH	0	0.041	0.029	18.842	0.074	0.074	0.000	0.000	0.000	0.000
309	A	407	HOH	0	-0.024	-0.029	29.608	0.008	0.008	0.000	0.000	0.000	0.000
310	A	408	HOH	0	-0.028	-0.025	22.914	0.003	0.003	0.000	0.000	0.000	0.000
311	A	410	HOH	0	-0.009	-0.004	27.178	-0.035	-0.035	0.000	0.000	0.000	0.000
312	A	411	HOH	0	-0.034	-0.025	9.766	-0.114	-0.114	0.000	0.000	0.000	0.000
313	A	412	HOH	0	-0.041	-0.032	9.062	0.400	0.400	0.000	0.000	0.000	0.000
314	A	413	HOH	0	-0.048	-0.031	12.277	0.219	0.219	0.000	0.000	0.000	0.000
315	A	415	HOH	0	-0.022	-0.018	17.172	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	416	HOH	0	-0.023	-0.019	22.064	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	419	HOH	0	-0.038	-0.030	30.277	0.017	0.017	0.000	0.000	0.000	0.000
318	A	420	HOH	0	0.016	0.011	22.387	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	421	HOH	0	0.023	0.020	2.496	-3.615	-2.884	0.269	-0.453	-0.548	0.001
320	A	428	HOH	0	0.031	0.023	29.733	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:11:GLU)