FMO DATABASE

FMODB ID: XR8L8

Calculation Name: 2QJW-A-Xray17

Preferred Name:

Target Type:

Ligand Name: l(+)-tartaric acid

ligand 3-letter code: TLA

PDB ID: 2QJW

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PAE4

Base Structure: X-ray

Registration Date: 2018-06-01

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	305
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2184292.463272
FMO2-HF: Nuclear repulsion	2108104.860178
FMO2-HF: Total energy	-76187.603094
FMO2-MP2: Total energy	-76405.001758

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-16.48	-25.493	26.737	-10.446	-7.275	-0.042

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.009

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	2	SER	0	-0.001	0.024	3.247	1.071	2.634	0.012	-0.748	-0.826	0.001
4	A	3	ARG	1	0.961	0.997	3.710	-0.815	-0.518	0.003	-0.250	-0.049	-0.001
5	A	4	GLY	0	0.025	0.023	5.348	0.401	0.401	0.000	0.000	0.000	0.000
6	A	5	HIS	0	-0.021	0.025	6.249	0.011	0.011	0.000	0.000	0.000	0.000
7	A	6	CYS	0	-0.041	-0.017	8.859	0.190	0.190	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.002	0.010	12.550	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.021	-0.005	15.006	0.049	0.049	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.012	-0.003	18.494	0.007	0.007	0.000	0.000	0.000	0.000
11	A	10	HIS	0	-0.013	-0.013	21.469	0.013	0.013	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.006	0.002	24.906	0.007	0.007	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.000	-0.010	28.118	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.867	-0.881	31.018	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	14	SER	0	-0.044	-0.003	28.809	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.053	-0.001	27.755	0.006	0.006	0.000	0.000	0.000	0.000
17	A	16	PRO	0	-0.001	0.000	23.384	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.888	-0.942	24.032	-0.205	-0.205	0.000	0.000	0.000	0.000
19	A	18	ALA	0	-0.029	-0.001	26.601	0.009	0.009	0.000	0.000	0.000	0.000
20	A	19	LEU	0	0.014	0.003	26.486	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.857	0.914	26.123	0.111	0.111	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.040	0.024	21.960	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	22	THR	0	0.016	0.004	21.613	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.033	-0.011	22.495	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.018	-0.002	19.551	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.037	0.010	17.838	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.871	-0.914	18.035	-0.324	-0.324	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.061	-0.024	17.981	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.013	-0.010	14.053	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.849	-0.889	14.628	-0.573	-0.573	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.879	0.943	16.014	0.227	0.227	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.076	-0.036	14.896	0.026	0.026	0.000	0.000	0.000	0.000
33	A	32	GLY	0	-0.017	-0.007	12.592	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	33	TRP	0	-0.047	-0.009	9.126	-0.263	-0.263	0.000	0.000	0.000	0.000
35	A	34	THR	0	-0.029	-0.055	8.907	0.014	0.014	0.000	0.000	0.000	0.000
36	A	35	HIS	1	0.792	0.848	10.866	0.542	0.542	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.707	-0.812	13.533	-0.508	-0.508	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.854	0.909	15.961	0.298	0.298	0.000	0.000	0.000	0.000
39	A	38	PRO	0	-0.001	0.014	17.979	0.021	0.021	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.828	-0.872	20.597	-0.139	-0.139	0.000	0.000	0.000	0.000
41	A	40	PHE	0	0.034	-0.007	20.908	0.003	0.003	0.000	0.000	0.000	0.000
42	A	41	THR	0	-0.036	-0.025	26.263	0.016	0.016	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.727	-0.806	28.097	-0.106	-0.106	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.008	0.014	25.962	0.009	0.009	0.000	0.000	0.000	0.000
45	A	44	ASP	-1	-0.727	-0.834	29.798	-0.100	-0.100	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.041	0.032	31.993	0.007	0.007	0.000	0.000	0.000	0.000
47	A	46	ARG	1	0.875	0.940	33.418	0.067	0.067	0.000	0.000	0.000	0.000
48	A	47	ARG	1	0.963	0.987	35.669	0.049	0.049	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.824	-0.887	37.940	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.048	-0.021	33.415	0.004	0.004	0.000	0.000	0.000	0.000
51	A	50	GLY	0	-0.015	0.007	36.033	0.001	0.001	0.000	0.000	0.000	0.000
52	A	51	GLN	0	-0.027	-0.023	37.358	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.013	0.031	32.808	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.043	0.034	32.630	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.757	-0.867	30.691	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.000	-0.009	28.657	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	56	ARG	1	0.921	0.959	26.799	0.042	0.042	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.080	0.049	26.536	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.779	0.859	25.102	0.114	0.114	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.044	-0.019	23.243	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	60	GLN	0	-0.100	-0.072	21.824	0.000	0.000	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.815	0.866	20.959	0.129	0.129	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.005	-0.008	17.391	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.019	-0.001	17.221	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.867	-0.901	16.226	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	65	ILE	0	0.022	0.022	14.622	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	66	ALA	0	0.017	-0.007	12.919	-0.094	-0.094	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.885	0.942	11.456	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	68	ALA	0	0.053	0.034	10.776	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.018	-0.002	8.666	-0.134	-0.134	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.027	-0.018	6.852	-0.363	-0.363	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.862	-0.902	6.764	0.082	0.082	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.905	0.955	4.127	1.177	1.431	-0.001	-0.118	-0.135	0.000
74	A	73	GLY	0	0.018	0.009	2.099	-8.152	-7.893	4.427	-2.379	-2.307	-0.026
75	A	74	PRO	0	-0.024	-0.004	3.492	0.586	0.760	0.024	-0.006	-0.192	0.000
76	A	75	VAL	0	0.018	0.008	6.422	-0.464	-0.464	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.002	0.008	9.515	0.176	0.176	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.011	0.008	12.685	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.031	0.003	15.867	0.033	0.033	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.026	0.012	18.884	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.018	-0.004	22.227	0.010	0.010	0.000	0.000	0.000	0.000
82	A	81	SER	0	0.038	0.017	25.916	0.002	0.002	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.000	-0.003	27.436	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	83	GLY	0	0.025	0.007	24.358	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	SER	0	-0.036	-0.041	22.969	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	85	TYR	0	-0.008	-0.018	23.763	0.003	0.003	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.018	-0.020	22.390	0.007	0.007	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.026	0.027	19.399	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	88	ALA	0	-0.011	-0.008	19.785	0.004	0.004	0.000	0.000	0.000	0.000
90	A	89	GLN	0	0.057	0.031	21.697	0.017	0.017	0.000	0.000	0.000	0.000
91	A	90	VAL	0	0.049	0.027	17.104	0.016	0.016	0.000	0.000	0.000	0.000
92	A	91	SER	0	-0.020	-0.012	17.161	0.016	0.016	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.051	0.007	18.084	0.027	0.027	0.000	0.000	0.000	0.000
94	A	93	GLN	0	-0.047	-0.015	18.983	0.026	0.026	0.000	0.000	0.000	0.000
95	A	94	VAL	0	0.034	0.035	12.540	0.016	0.016	0.000	0.000	0.000	0.000
96	A	95	PRO	0	0.007	0.011	10.886	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.026	-0.020	11.726	-0.081	-0.081	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.897	0.956	10.118	0.034	0.034	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.025	0.006	12.242	0.039	0.039	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.004	0.003	15.329	-0.042	-0.042	0.000	0.000	0.000	0.000
101	A	100	PHE	0	0.022	0.000	18.124	0.015	0.015	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.026	-0.020	20.217	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	102	MET	0	0.006	0.020	23.544	0.011	0.011	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.021	-0.011	26.308	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	PRO	0	-0.007	0.001	26.645	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	105	PRO	0	0.038	0.034	28.502	0.006	0.006	0.000	0.000	0.000	0.000
107	A	106	THR	0	0.022	-0.028	30.172	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	107	LYS	1	0.934	0.982	32.180	0.035	0.035	0.000	0.000	0.000	0.000
109	A	108	MET	0	0.013	0.009	30.227	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.025	0.017	33.922	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	PRO	0	0.003	-0.001	36.587	0.003	0.003	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.029	0.031	30.483	0.003	0.003	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.007	0.020	29.629	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	ALA	0	0.052	0.047	31.085	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.038	-0.003	26.094	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.832	-0.895	26.571	0.001	0.001	0.000	0.000	0.000	0.000
117	A	116	ALA	0	-0.007	-0.008	21.868	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	117	ALA	0	0.057	0.046	18.758	0.015	0.015	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.015	0.001	20.741	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.018	0.002	16.158	0.024	0.024	0.000	0.000	0.000	0.000
121	A	120	PRO	0	0.027	0.012	16.453	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	121	ILE	0	-0.017	-0.002	18.660	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	122	SER	0	-0.035	-0.019	21.352	0.009	0.009	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.002	0.003	22.875	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	124	VAL	0	0.006	0.006	25.654	0.003	0.003	0.000	0.000	0.000	0.000
126	A	125	HIS	0	0.032	0.007	27.941	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	126	ALA	0	0.035	0.021	31.278	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	TRP	0	0.040	0.013	34.616	0.004	0.004	0.000	0.000	0.000	0.000
129	A	128	HIS	0	-0.024	-0.007	37.729	0.005	0.005	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.795	-0.875	34.443	-0.068	-0.068	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.800	-0.873	37.647	-0.052	-0.052	0.000	0.000	0.000	0.000
132	A	131	LEU	0	-0.022	-0.007	36.071	0.003	0.003	0.000	0.000	0.000	0.000
133	A	132	ILE	0	-0.082	-0.010	32.058	0.003	0.003	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.048	0.032	36.242	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	134	ALA	0	0.063	0.020	35.812	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.019	0.006	35.905	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.790	-0.860	35.669	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.024	0.012	30.304	0.002	0.002	0.000	0.000	0.000	0.000
139	A	138	ILE	0	0.018	0.018	31.996	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.025	-0.008	33.600	0.003	0.003	0.000	0.000	0.000	0.000
141	A	140	TRP	0	-0.037	-0.023	24.804	0.004	0.004	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.030	0.001	28.838	0.004	0.004	0.000	0.000	0.000	0.000
143	A	142	GLN	0	0.053	0.043	29.692	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	ALA	0	-0.038	-0.004	31.423	0.005	0.005	0.000	0.000	0.000	0.000
145	A	144	ARG	1	0.849	0.914	25.953	0.023	0.023	0.000	0.000	0.000	0.000
146	A	145	SER	0	-0.001	-0.008	26.823	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	ALA	0	-0.028	0.020	25.307	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	147	ARG	1	0.880	0.917	23.728	0.061	0.061	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.031	-0.018	26.241	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	149	LEU	0	-0.014	0.005	28.391	0.003	0.003	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.024	-0.012	30.095	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	151	VAL	0	0.024	0.001	31.894	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.817	-0.913	34.680	-0.052	-0.052	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.727	-0.859	35.181	-0.084	-0.084	0.000	0.000	0.000	0.000
155	A	154	GLY	0	0.016	0.017	37.315	0.004	0.004	0.000	0.000	0.000	0.000
156	A	155	HIS	0	-0.043	-0.051	32.253	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	156	ARG	1	0.954	0.970	32.858	0.068	0.068	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.006	0.006	29.182	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	158	GLY	0	-0.030	-0.011	32.129	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	159	ALA	0	-0.014	0.008	34.227	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	160	HIS	1	0.781	0.872	31.353	0.082	0.082	0.000	0.000	0.000	0.000
162	A	161	VAL	0	0.067	0.032	27.391	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	162	GLN	0	0.004	0.001	27.235	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	163	ALA	0	0.031	0.009	27.254	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	164	ALA	0	0.042	0.022	25.864	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	165	SER	0	-0.011	-0.014	23.126	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.962	0.977	22.392	0.106	0.106	0.000	0.000	0.000	0.000
168	A	167	ALA	0	0.053	0.042	23.124	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	168	PHE	0	0.012	0.008	15.892	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.009	-0.005	18.556	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.798	-0.887	18.660	-0.123	-0.123	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.002	0.026	16.705	0.013	0.013	0.000	0.000	0.000	0.000
173	A	172	LEU	0	0.016	0.008	13.096	0.013	0.013	0.000	0.000	0.000	0.000
174	A	173	GLN	0	-0.034	-0.016	14.352	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	SER	0	-0.075	-0.023	16.703	0.030	0.030	0.000	0.000	0.000	0.000
176	A	175	LEU	-1	-0.950	-0.963	11.926	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	176	CL-	-1	-0.833	-0.824	18.000	-0.395	-0.395	0.000	0.000	0.000	0.000
178	A	177	CL-	-1	-0.835	-0.871	25.755	-0.034	-0.034	0.000	0.000	0.000	0.000
179	A	178	CL-	-1	-0.779	-0.837	36.360	-0.067	-0.067	0.000	0.000	0.000	0.000
180	A	179	HOH	0	-0.034	-0.019	39.166	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	HOH	0	-0.017	-0.018	21.308	0.009	0.009	0.000	0.000	0.000	0.000
182	A	181	HOH	0	0.010	0.014	22.061	0.004	0.004	0.000	0.000	0.000	0.000
183	A	182	HOH	0	0.004	0.002	9.234	-0.068	-0.068	0.000	0.000	0.000	0.000
184	A	183	HOH	0	-0.042	-0.028	6.055	-0.249	-0.249	0.000	0.000	0.000	0.000
185	A	184	HOH	0	-0.017	-0.036	24.695	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	HOH	0	-0.016	-0.018	22.753	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	186	HOH	0	-0.005	-0.016	23.829	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	HOH	0	-0.046	-0.036	24.842	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	HOH	0	-0.045	-0.037	37.808	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	HOH	0	-0.024	-0.019	25.348	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	HOH	0	0.027	0.017	40.647	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	HOH	0	0.014	0.010	21.993	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	HOH	0	0.002	0.009	29.988	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	HOH	0	0.021	0.025	38.706	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	HOH	0	0.000	0.003	26.116	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	HOH	0	-0.002	-0.002	34.790	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	HOH	0	-0.012	-0.010	25.223	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	HOH	0	-0.057	-0.036	42.129	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	HOH	0	0.015	-0.002	1.879	-3.167	-8.986	10.832	-3.254	-1.759	-0.030
200	A	204	HOH	0	-0.060	-0.040	12.461	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	205	HOH	0	0.043	0.021	13.263	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	206	HOH	0	-0.016	-0.026	30.092	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	HOH	0	0.012	0.010	37.196	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	208	HOH	0	-0.040	-0.030	29.279	0.000	0.000	0.000	0.000	0.000	0.000
205	A	209	HOH	0	-0.038	-0.029	33.460	0.002	0.002	0.000	0.000	0.000	0.000
206	A	210	HOH	0	-0.036	-0.026	34.817	0.000	0.000	0.000	0.000	0.000	0.000
207	A	212	HOH	0	-0.034	-0.026	39.390	0.001	0.001	0.000	0.000	0.000	0.000
208	A	213	HOH	0	0.008	0.002	36.554	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	214	HOH	0	-0.034	-0.025	40.217	0.000	0.000	0.000	0.000	0.000	0.000
210	A	215	HOH	0	0.030	0.020	16.076	0.000	0.000	0.000	0.000	0.000	0.000
211	A	216	HOH	0	-0.012	-0.014	9.354	0.026	0.026	0.000	0.000	0.000	0.000
212	A	217	HOH	0	0.020	0.014	30.847	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	220	HOH	0	-0.044	-0.032	29.899	0.002	0.002	0.000	0.000	0.000	0.000
214	A	221	HOH	0	-0.015	-0.026	17.410	0.018	0.018	0.000	0.000	0.000	0.000
215	A	223	HOH	0	-0.050	-0.036	14.568	0.016	0.016	0.000	0.000	0.000	0.000
216	A	224	HOH	0	0.059	0.046	22.794	0.000	0.000	0.000	0.000	0.000	0.000
217	A	225	HOH	0	0.016	0.025	32.632	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	228	HOH	0	0.011	0.007	31.880	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	230	HOH	0	-0.039	-0.032	40.216	0.000	0.000	0.000	0.000	0.000	0.000
220	A	231	HOH	0	-0.002	-0.006	34.406	0.000	0.000	0.000	0.000	0.000	0.000
221	A	232	HOH	0	-0.015	-0.019	18.583	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	234	HOH	0	-0.043	-0.037	36.657	0.001	0.001	0.000	0.000	0.000	0.000
223	A	235	HOH	0	0.008	0.010	35.448	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	237	HOH	0	-0.035	-0.024	9.431	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	238	HOH	0	-0.051	-0.043	14.888	0.018	0.018	0.000	0.000	0.000	0.000
226	A	240	HOH	0	-0.040	-0.042	35.354	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	241	HOH	0	-0.006	-0.003	3.536	1.141	1.263	0.003	-0.048	-0.076	0.000
228	A	242	HOH	0	0.006	0.008	24.780	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	243	HOH	0	0.023	0.009	37.070	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	245	HOH	0	-0.041	-0.031	20.092	0.009	0.009	0.000	0.000	0.000	0.000
231	A	246	HOH	0	-0.032	-0.020	23.182	0.003	0.003	0.000	0.000	0.000	0.000
232	A	247	HOH	0	0.013	-0.007	32.109	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	248	HOH	0	0.038	0.024	21.098	0.010	0.010	0.000	0.000	0.000	0.000
234	A	249	HOH	0	-0.040	-0.024	23.221	0.002	0.002	0.000	0.000	0.000	0.000
235	A	251	HOH	0	-0.003	-0.008	23.137	0.000	0.000	0.000	0.000	0.000	0.000
236	A	252	HOH	0	-0.034	-0.034	31.719	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	253	HOH	0	0.009	0.004	30.289	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	254	HOH	0	-0.046	-0.038	7.329	0.127	0.127	0.000	0.000	0.000	0.000
239	A	255	HOH	0	0.031	0.022	36.079	0.002	0.002	0.000	0.000	0.000	0.000
240	A	256	HOH	0	-0.047	-0.039	32.166	0.002	0.002	0.000	0.000	0.000	0.000
241	A	257	HOH	0	0.031	0.017	28.678	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	258	HOH	0	0.011	-0.001	34.174	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	260	HOH	0	-0.039	-0.024	23.415	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	261	HOH	0	-0.026	-0.021	27.162	0.004	0.004	0.000	0.000	0.000	0.000
245	A	262	HOH	0	-0.034	-0.022	24.092	0.005	0.005	0.000	0.000	0.000	0.000
246	A	264	HOH	0	-0.031	-0.018	40.873	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	266	HOH	0	0.003	-0.004	12.658	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	268	HOH	0	-0.008	-0.027	41.606	0.001	0.001	0.000	0.000	0.000	0.000
249	A	270	HOH	0	-0.053	-0.036	29.394	0.002	0.002	0.000	0.000	0.000	0.000
250	A	271	HOH	0	-0.065	-0.049	27.062	0.001	0.001	0.000	0.000	0.000	0.000
251	A	272	HOH	0	-0.017	-0.035	31.948	0.001	0.001	0.000	0.000	0.000	0.000
252	A	278	HOH	0	0.026	0.007	12.270	-0.045	-0.045	0.000	0.000	0.000	0.000
253	A	279	HOH	0	0.054	0.032	27.989	0.001	0.001	0.000	0.000	0.000	0.000
254	A	280	HOH	0	-0.031	-0.040	1.933	-6.291	-12.154	11.437	-3.643	-1.931	0.014
255	A	281	HOH	0	-0.047	-0.041	37.996	0.000	0.000	0.000	0.000	0.000	0.000
256	A	282	HOH	0	-0.020	-0.014	39.812	0.000	0.000	0.000	0.000	0.000	0.000
257	A	283	HOH	0	-0.036	-0.026	35.419	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	284	HOH	0	0.010	0.000	37.822	0.001	0.001	0.000	0.000	0.000	0.000
259	A	286	HOH	0	-0.063	-0.050	18.519	0.009	0.009	0.000	0.000	0.000	0.000
260	A	287	HOH	0	-0.041	-0.036	27.035	0.000	0.000	0.000	0.000	0.000	0.000
261	A	288	HOH	0	0.034	0.028	38.018	0.000	0.000	0.000	0.000	0.000	0.000
262	A	291	HOH	0	-0.022	-0.024	17.670	0.005	0.005	0.000	0.000	0.000	0.000
263	A	293	HOH	0	0.009	-0.011	27.629	0.000	0.000	0.000	0.000	0.000	0.000
264	A	295	HOH	0	0.015	0.009	29.618	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	298	HOH	0	-0.013	-0.019	36.160	0.002	0.002	0.000	0.000	0.000	0.000
266	A	300	HOH	0	-0.043	-0.036	36.420	0.000	0.000	0.000	0.000	0.000	0.000
267	A	301	HOH	0	-0.035	-0.023	38.926	0.001	0.001	0.000	0.000	0.000	0.000
268	A	302	HOH	0	-0.029	-0.028	38.577	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	303	HOH	0	-0.025	-0.015	30.218	0.003	0.003	0.000	0.000	0.000	0.000
270	A	306	HOH	0	-0.033	-0.024	42.724	0.001	0.001	0.000	0.000	0.000	0.000
271	A	308	HOH	0	-0.005	-0.003	27.485	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	311	HOH	0	-0.016	-0.019	40.539	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	312	HOH	0	-0.017	-0.022	21.599	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	313	HOH	0	-0.019	-0.020	13.203	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	317	HOH	0	0.023	0.030	29.239	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	318	HOH	0	-0.030	-0.029	33.439	0.000	0.000	0.000	0.000	0.000	0.000
277	A	320	HOH	0	-0.043	-0.027	35.357	0.002	0.002	0.000	0.000	0.000	0.000
278	A	321	HOH	0	-0.032	-0.016	32.337	0.000	0.000	0.000	0.000	0.000	0.000
279	A	324	HOH	0	-0.021	-0.006	15.627	0.026	0.026	0.000	0.000	0.000	0.000
280	A	325	HOH	0	0.026	0.017	32.898	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	326	HOH	0	-0.008	-0.014	33.602	0.000	0.000	0.000	0.000	0.000	0.000
282	A	329	HOH	0	-0.054	-0.043	37.874	0.002	0.002	0.000	0.000	0.000	0.000
283	A	330	HOH	0	-0.030	-0.015	7.191	0.006	0.006	0.000	0.000	0.000	0.000
284	A	331	HOH	0	-0.035	-0.021	41.282	0.000	0.000	0.000	0.000	0.000	0.000
285	A	332	HOH	0	-0.009	-0.011	37.923	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	334	HOH	0	-0.033	-0.028	18.609	0.004	0.004	0.000	0.000	0.000	0.000
287	A	337	HOH	0	-0.043	-0.059	35.805	0.002	0.002	0.000	0.000	0.000	0.000
288	A	338	HOH	0	-0.059	-0.045	15.030	0.009	0.009	0.000	0.000	0.000	0.000
289	A	339	HOH	0	-0.035	-0.024	22.905	0.001	0.001	0.000	0.000	0.000	0.000
290	A	342	HOH	0	-0.029	-0.036	30.894	0.004	0.004	0.000	0.000	0.000	0.000
291	A	347	HOH	0	0.031	0.017	20.760	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	351	HOH	0	-0.005	0.001	25.459	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	352	HOH	0	-0.058	-0.055	37.108	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	353	HOH	0	0.023	0.023	17.555	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	356	HOH	0	-0.016	-0.011	39.643	0.000	0.000	0.000	0.000	0.000	0.000
296	A	357	HOH	0	-0.058	-0.046	38.611	0.001	0.001	0.000	0.000	0.000	0.000
297	A	358	HOH	0	-0.057	-0.038	13.809	0.013	0.013	0.000	0.000	0.000	0.000
298	A	359	HOH	0	-0.016	-0.017	13.405	-0.043	-0.043	0.000	0.000	0.000	0.000
299	A	360	HOH	0	0.000	0.001	26.007	0.003	0.003	0.000	0.000	0.000	0.000
300	A	367	HOH	0	-0.006	-0.019	17.668	0.016	0.016	0.000	0.000	0.000	0.000
301	B	188	HOH	0	-0.068	-0.048	27.310	0.002	0.002	0.000	0.000	0.000	0.000
302	B	231	HOH	0	-0.002	0.010	34.401	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	249	HOH	0	-0.021	-0.017	40.377	0.001	0.001	0.000	0.000	0.000	0.000
304	D	211	HOH	0	-0.026	-0.028	19.065	0.005	0.005	0.000	0.000	0.000	0.000
305	D	217	HOH	0	-0.036	-0.021	11.182	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)