FMO DATABASE

FMODB ID: PLN49

Calculation Name: 3CO1-A-Xray22

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CO1

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UPY8

Base Structure: X-ray

Registration Date: 2018-06-07

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	223
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1533104.759966
FMO2-HF: Nuclear repulsion	1471567.771739
FMO2-HF: Total energy	-61536.988227
FMO2-MP2: Total energy	-61711.291298

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:-1:GLY)

Summations of interaction energy for fragment #1(A:-1: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.
0.363	2.339	1.034	-1.494	-1.516	-0.008

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

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 : 0.009

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	1	MET	0	0.012	0.015	3.796	-0.748	0.132	-0.006	-0.370	-0.504	0.001
4	A	2	ALA	0	0.029	0.028	6.652	0.364	0.364	0.000	0.000	0.000	0.000
5	A	3	VAL	0	-0.005	0.018	9.315	0.065	0.065	0.000	0.000	0.000	0.000
6	A	4	ASN	0	0.036	0.027	12.317	0.045	0.045	0.000	0.000	0.000	0.000
7	A	5	VAL	0	0.011	0.025	15.334	0.042	0.042	0.000	0.000	0.000	0.000
8	A	6	TYR	0	-0.035	-0.052	18.073	0.001	0.001	0.000	0.000	0.000	0.000
9	A	7	SER	0	-0.021	-0.035	21.900	0.009	0.009	0.000	0.000	0.000	0.000
10	A	8	THR	0	0.010	0.002	24.717	0.009	0.009	0.000	0.000	0.000	0.000
11	A	9	SER	0	-0.019	-0.008	19.876	0.009	0.009	0.000	0.000	0.000	0.000
12	A	10	VAL	0	0.030	0.011	22.821	0.011	0.011	0.000	0.000	0.000	0.000
13	A	11	THR	0	-0.034	-0.010	21.407	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	12	SER	0	0.024	0.024	23.405	0.018	0.018	0.000	0.000	0.000	0.000
15	A	13	GLU	-1	-0.919	-0.946	25.425	-0.109	-0.109	0.000	0.000	0.000	0.000
16	A	14	ASN	0	0.012	-0.009	27.266	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	15	LEU	0	0.047	0.036	25.482	0.009	0.009	0.000	0.000	0.000	0.000
18	A	16	SER	0	0.007	-0.003	29.061	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.937	0.948	30.454	0.079	0.079	0.000	0.000	0.000	0.000
20	A	18	HIS	0	0.008	0.018	30.849	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	19	ASP	-1	-0.727	-0.854	29.060	-0.077	-0.077	0.000	0.000	0.000	0.000
22	A	20	MET	0	-0.024	0.015	24.911	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	21	LEU	0	-0.033	-0.028	26.109	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	22	ALA	0	0.029	0.029	27.440	0.000	0.000	0.000	0.000	0.000	0.000
25	A	23	TRP	0	0.072	0.043	18.478	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	24	VAL	0	-0.032	-0.018	22.682	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	25	ASN	0	-0.023	-0.016	23.342	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	26	ASP	-1	-0.789	-0.882	24.423	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	27	SER	0	-0.078	-0.016	19.307	0.005	0.005	0.000	0.000	0.000	0.000
30	A	28	LEU	0	-0.053	-0.032	17.982	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	29	HIS	0	0.007	0.026	21.440	0.004	0.004	0.000	0.000	0.000	0.000
32	A	30	LEU	0	-0.085	-0.031	23.316	0.001	0.001	0.000	0.000	0.000	0.000
33	A	31	ASN	0	0.031	0.012	26.654	0.007	0.007	0.000	0.000	0.000	0.000
34	A	32	TYR	0	-0.041	-0.033	25.523	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	33	THR	0	0.030	0.004	30.157	0.003	0.003	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.918	0.957	32.237	0.080	0.080	0.000	0.000	0.000	0.000
37	A	35	ILE	0	0.045	0.026	28.388	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.837	-0.916	29.037	-0.107	-0.107	0.000	0.000	0.000	0.000
39	A	37	GLN	0	-0.014	0.009	29.282	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	38	LEU	0	0.045	0.029	23.502	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	39	CYS	0	-0.073	-0.026	25.281	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	40	SER	0	-0.013	-0.018	26.190	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	41	GLY	0	0.024	0.010	22.748	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	42	ALA	0	-0.027	-0.015	20.973	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	43	ALA	0	0.045	0.023	20.136	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	44	TYR	0	0.013	-0.026	18.546	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	45	CYS	0	-0.058	-0.023	16.341	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	46	GLN	0	0.008	-0.020	15.144	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	47	PHE	0	0.053	0.020	14.959	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	48	MET	0	-0.018	-0.004	11.024	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	49	ASP	-1	-0.802	-0.889	10.494	-0.400	-0.400	0.000	0.000	0.000	0.000
52	A	50	MET	0	-0.008	0.014	10.606	0.005	0.005	0.000	0.000	0.000	0.000
53	A	51	LEU	0	-0.007	0.009	9.890	0.043	0.043	0.000	0.000	0.000	0.000
54	A	52	PHE	0	0.012	-0.014	5.714	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	53	PRO	0	0.055	0.039	6.593	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	54	GLY	0	0.040	0.034	6.784	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	55	CYS	0	-0.097	-0.028	7.562	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	56	VAL	0	0.035	0.026	9.078	0.054	0.054	0.000	0.000	0.000	0.000
59	A	57	HIS	0	-0.034	-0.023	12.786	0.076	0.076	0.000	0.000	0.000	0.000
60	A	58	LEU	0	0.082	0.021	15.012	0.024	0.024	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.996	1.004	17.393	0.154	0.154	0.000	0.000	0.000	0.000
62	A	60	LYS	1	0.902	0.964	19.178	0.260	0.260	0.000	0.000	0.000	0.000
63	A	61	VAL	0	0.009	0.023	18.741	0.003	0.003	0.000	0.000	0.000	0.000
64	A	62	LYS	1	0.934	0.979	21.705	0.144	0.144	0.000	0.000	0.000	0.000
65	A	63	PHE	0	0.093	0.030	19.971	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	64	GLN	0	-0.042	-0.010	25.609	0.004	0.004	0.000	0.000	0.000	0.000
67	A	65	ALA	0	-0.037	-0.006	27.709	0.005	0.005	0.000	0.000	0.000	0.000
68	A	66	LYS	1	0.955	0.955	29.601	0.074	0.074	0.000	0.000	0.000	0.000
69	A	67	LEU	0	0.004	0.012	32.401	0.003	0.003	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.801	-0.908	31.469	-0.125	-0.125	0.000	0.000	0.000	0.000
71	A	69	HIS	0	0.040	0.015	30.397	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.872	-0.944	28.659	-0.114	-0.114	0.000	0.000	0.000	0.000
73	A	71	TYR	0	0.029	0.025	26.826	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	72	ILE	0	-0.009	-0.004	25.654	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	73	HIS	0	-0.079	-0.034	23.612	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	74	ASN	0	0.038	0.002	22.131	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	75	PHE	0	0.042	0.012	20.768	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	76	LYS	1	0.914	0.980	20.790	0.195	0.195	0.000	0.000	0.000	0.000
79	A	77	VAL	0	0.025	0.023	17.216	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	78	LEU	0	0.045	0.025	15.859	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	79	GLN	0	0.019	0.062	16.078	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	80	ALA	0	-0.025	-0.013	15.765	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	81	ALA	0	0.038	0.019	12.203	-0.086	-0.086	0.000	0.000	0.000	0.000
84	A	82	PHE	0	0.026	-0.004	11.562	-0.149	-0.149	0.000	0.000	0.000	0.000
85	A	83	LYS	1	0.941	0.987	12.875	0.366	0.366	0.000	0.000	0.000	0.000
86	A	84	LYS	1	0.828	0.922	7.978	0.936	0.936	0.000	0.000	0.000	0.000
87	A	85	MET	0	-0.003	0.012	4.964	-0.234	-0.234	0.000	0.000	0.000	0.000
88	A	86	GLY	0	0.047	0.039	9.108	-0.092	-0.092	0.000	0.000	0.000	0.000
89	A	87	VAL	0	-0.008	0.004	11.799	0.087	0.087	0.000	0.000	0.000	0.000
90	A	88	ASP	-1	-0.812	-0.897	13.965	-0.403	-0.403	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.902	0.964	17.475	0.323	0.323	0.000	0.000	0.000	0.000
92	A	90	ILE	0	0.013	0.011	19.530	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	91	ILE	0	0.047	0.024	18.552	0.022	0.022	0.000	0.000	0.000	0.000
94	A	92	PRO	0	-0.017	0.018	22.728	0.011	0.011	0.000	0.000	0.000	0.000
95	A	93	VAL	0	0.022	-0.014	23.926	0.016	0.016	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.950	-0.978	26.482	-0.137	-0.137	0.000	0.000	0.000	0.000
97	A	95	LYS	1	0.919	0.960	29.835	0.146	0.146	0.000	0.000	0.000	0.000
98	A	96	LEU	0	0.004	0.016	24.773	0.010	0.010	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.008	0.006	27.668	0.009	0.009	0.000	0.000	0.000	0.000
100	A	98	LYS	1	0.854	0.930	29.945	0.122	0.122	0.000	0.000	0.000	0.000
101	A	99	GLY	0	0.017	0.013	31.773	0.007	0.007	0.000	0.000	0.000	0.000
102	A	100	LYS	1	0.939	0.988	32.782	0.125	0.125	0.000	0.000	0.000	0.000
103	A	101	PHE	0	0.068	0.024	32.322	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	102	GLN	0	0.014	0.010	32.133	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	103	ASP	-1	-0.832	-0.926	29.873	-0.142	-0.142	0.000	0.000	0.000	0.000
106	A	104	ASN	0	-0.014	-0.010	27.878	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	105	PHE	0	0.004	0.006	27.366	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	106	GLU	-1	-0.922	-0.965	27.791	-0.151	-0.151	0.000	0.000	0.000	0.000
109	A	107	PHE	0	0.003	0.004	20.067	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	108	ILE	0	0.045	0.018	22.167	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	109	GLN	0	-0.021	-0.006	23.174	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	110	TRP	0	0.019	0.017	16.926	0.006	0.006	0.000	0.000	0.000	0.000
113	A	111	PHE	0	-0.004	-0.011	15.589	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	112	LYS	1	0.827	0.906	18.342	0.139	0.139	0.000	0.000	0.000	0.000
115	A	113	LYS	1	0.843	0.926	19.339	0.174	0.174	0.000	0.000	0.000	0.000
116	A	114	PHE	0	-0.023	-0.016	11.983	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	115	PHE	0	0.019	-0.001	14.727	-0.062	-0.062	0.000	0.000	0.000	0.000
118	A	116	ASP	-1	-0.714	-0.826	14.758	-0.206	-0.206	0.000	0.000	0.000	0.000
119	A	117	ALA	0	-0.036	0.005	15.314	0.019	0.019	0.000	0.000	0.000	0.000
120	A	118	ASN	0	0.010	0.003	10.481	-0.227	-0.227	0.000	0.000	0.000	0.000
121	A	119	TYR	0	-0.022	0.006	10.458	-0.052	-0.052	0.000	0.000	0.000	0.000
122	A	120	ASP	-1	-0.757	-0.856	9.119	0.013	0.013	0.000	0.000	0.000	0.000
123	A	121	GLY	0	0.036	0.017	11.922	0.073	0.073	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.752	0.905	8.296	0.211	0.211	0.000	0.000	0.000	0.000
125	A	123	ASP	-1	-0.831	-0.915	13.396	0.009	0.009	0.000	0.000	0.000	0.000
126	A	124	TYR	0	-0.066	-0.031	13.796	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	125	ASN	0	0.044	0.017	16.250	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	126	PRO	0	0.038	0.018	18.369	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	127	LEU	0	-0.028	-0.030	20.243	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	128	LEU	0	-0.031	0.006	16.942	0.002	0.002	0.000	0.000	0.000	0.000
131	A	129	ALA	0	-0.047	-0.016	17.742	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	130	ARG	0	0.021	0.047	19.349	0.029	0.029	0.000	0.000	0.000	0.000
133	A	131	HOH	0	-0.021	-0.018	22.923	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	132	HOH	0	-0.008	-0.017	24.151	0.002	0.002	0.000	0.000	0.000	0.000
135	A	133	HOH	0	-0.020	-0.023	14.686	0.021	0.021	0.000	0.000	0.000	0.000
136	A	137	HOH	0	0.023	0.004	24.637	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	138	HOH	0	-0.023	-0.018	27.322	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	HOH	0	-0.024	-0.022	16.544	0.004	0.004	0.000	0.000	0.000	0.000
139	A	140	HOH	0	-0.014	-0.004	25.846	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	141	HOH	0	-0.040	-0.023	22.685	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	142	HOH	0	-0.046	-0.026	17.033	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	143	HOH	0	0.030	0.019	24.004	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	HOH	0	-0.022	-0.018	12.515	0.043	0.043	0.000	0.000	0.000	0.000
144	A	145	HOH	0	-0.036	-0.027	13.154	0.042	0.042	0.000	0.000	0.000	0.000
145	A	147	HOH	0	0.015	0.012	24.607	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	HOH	0	-0.025	-0.023	8.738	0.073	0.073	0.000	0.000	0.000	0.000
147	A	149	HOH	0	-0.020	-0.030	20.718	0.010	0.010	0.000	0.000	0.000	0.000
148	A	151	HOH	0	-0.021	-0.014	15.453	0.012	0.012	0.000	0.000	0.000	0.000
149	A	152	HOH	0	-0.021	-0.016	18.749	0.015	0.015	0.000	0.000	0.000	0.000
150	A	153	HOH	0	-0.005	-0.026	16.895	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	156	HOH	0	0.023	0.013	24.711	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	HOH	0	-0.012	-0.008	31.541	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	159	HOH	0	-0.001	-0.011	32.834	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	160	HOH	0	-0.020	-0.024	2.651	-1.103	-0.692	1.016	-0.739	-0.687	-0.008
155	A	162	HOH	0	0.000	-0.012	26.255	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	164	HOH	0	-0.059	-0.045	11.687	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	167	HOH	0	-0.003	0.009	19.079	0.004	0.004	0.000	0.000	0.000	0.000
158	A	168	HOH	0	-0.009	-0.007	17.685	0.021	0.021	0.000	0.000	0.000	0.000
159	A	169	HOH	0	-0.046	-0.039	22.484	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	170	HOH	0	0.020	0.014	8.306	0.021	0.021	0.000	0.000	0.000	0.000
161	A	172	HOH	0	-0.003	-0.006	31.452	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	173	HOH	0	-0.049	-0.030	13.386	0.024	0.024	0.000	0.000	0.000	0.000
163	A	174	HOH	0	0.034	0.020	25.699	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	175	HOH	0	-0.039	-0.024	19.682	0.004	0.004	0.000	0.000	0.000	0.000
165	A	177	HOH	0	-0.053	-0.035	10.227	0.088	0.088	0.000	0.000	0.000	0.000
166	A	179	HOH	0	-0.031	-0.018	24.102	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	180	HOH	0	0.002	0.005	27.640	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	182	HOH	0	-0.030	-0.018	31.951	0.001	0.001	0.000	0.000	0.000	0.000
169	A	183	HOH	0	-0.030	-0.025	31.497	0.000	0.000	0.000	0.000	0.000	0.000
170	A	186	HOH	0	0.031	0.020	14.261	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	187	HOH	0	0.001	-0.014	23.153	0.006	0.006	0.000	0.000	0.000	0.000
172	A	188	HOH	0	-0.015	-0.015	29.631	0.000	0.000	0.000	0.000	0.000	0.000
173	A	189	HOH	0	0.040	0.024	14.664	0.000	0.000	0.000	0.000	0.000	0.000
174	A	190	HOH	0	0.006	0.013	15.033	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	191	HOH	0	0.038	0.028	26.981	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	192	HOH	0	-0.040	-0.037	17.263	0.008	0.008	0.000	0.000	0.000	0.000
177	A	193	HOH	0	-0.004	0.008	14.709	0.011	0.011	0.000	0.000	0.000	0.000
178	A	195	HOH	0	-0.001	0.004	30.012	0.002	0.002	0.000	0.000	0.000	0.000
179	A	196	HOH	0	-0.035	-0.029	14.277	0.002	0.002	0.000	0.000	0.000	0.000
180	A	198	HOH	0	-0.051	-0.049	12.931	0.017	0.017	0.000	0.000	0.000	0.000
181	A	199	HOH	0	-0.040	-0.044	17.626	0.006	0.006	0.000	0.000	0.000	0.000
182	A	200	HOH	0	-0.003	-0.011	25.427	0.004	0.004	0.000	0.000	0.000	0.000
183	A	202	HOH	0	0.009	-0.005	17.369	0.000	0.000	0.000	0.000	0.000	0.000
184	A	204	HOH	0	-0.023	-0.023	27.673	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	206	HOH	0	-0.001	-0.002	32.321	0.001	0.001	0.000	0.000	0.000	0.000
186	A	207	HOH	0	-0.060	-0.043	28.086	0.001	0.001	0.000	0.000	0.000	0.000
187	A	209	HOH	0	-0.046	-0.027	11.092	-0.048	-0.048	0.000	0.000	0.000	0.000
188	A	210	HOH	0	0.019	0.012	14.198	0.006	0.006	0.000	0.000	0.000	0.000
189	A	211	HOH	0	-0.019	-0.016	30.014	0.001	0.001	0.000	0.000	0.000	0.000
190	A	212	HOH	0	0.038	0.046	25.942	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	213	HOH	0	-0.026	-0.026	28.648	0.002	0.002	0.000	0.000	0.000	0.000
192	A	214	HOH	0	-0.069	-0.059	9.176	0.050	0.050	0.000	0.000	0.000	0.000
193	A	215	HOH	0	0.013	0.012	15.353	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	216	HOH	0	-0.043	-0.028	8.811	0.099	0.099	0.000	0.000	0.000	0.000
195	A	218	HOH	0	-0.042	-0.032	21.679	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	220	HOH	0	-0.059	-0.067	7.984	0.092	0.092	0.000	0.000	0.000	0.000
197	A	228	HOH	0	0.021	0.012	34.170	0.003	0.003	0.000	0.000	0.000	0.000
198	A	231	HOH	0	-0.024	-0.017	34.921	0.003	0.003	0.000	0.000	0.000	0.000
199	A	233	HOH	0	-0.040	-0.039	24.371	0.002	0.002	0.000	0.000	0.000	0.000
200	A	234	HOH	0	0.033	0.032	29.324	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	235	HOH	0	-0.014	-0.002	23.928	0.003	0.003	0.000	0.000	0.000	0.000
202	A	236	HOH	0	-0.016	-0.012	22.636	0.004	0.004	0.000	0.000	0.000	0.000
203	A	237	HOH	0	0.007	-0.003	19.231	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	238	HOH	0	-0.017	-0.012	22.382	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	239	HOH	0	-0.004	-0.008	7.136	-0.326	-0.326	0.000	0.000	0.000	0.000
206	A	241	HOH	0	0.017	0.025	25.509	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	243	HOH	0	0.029	0.020	22.942	0.000	0.000	0.000	0.000	0.000	0.000
208	A	248	HOH	0	0.007	0.006	34.304	0.001	0.001	0.000	0.000	0.000	0.000
209	A	249	HOH	0	-0.039	-0.020	32.595	0.001	0.001	0.000	0.000	0.000	0.000
210	A	250	HOH	0	-0.031	-0.023	15.781	0.006	0.006	0.000	0.000	0.000	0.000
211	A	251	HOH	0	0.005	0.007	31.021	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	252	HOH	0	-0.003	-0.003	26.200	0.005	0.005	0.000	0.000	0.000	0.000
213	A	254	HOH	0	-0.036	-0.020	27.948	0.000	0.000	0.000	0.000	0.000	0.000
214	A	259	HOH	0	-0.031	-0.040	34.053	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	262	HOH	0	-0.056	-0.047	7.364	0.069	0.069	0.000	0.000	0.000	0.000
216	A	263	HOH	0	0.029	0.030	34.049	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	265	HOH	0	0.031	0.014	24.066	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	269	HOH	0	-0.075	-0.050	22.755	0.005	0.005	0.000	0.000	0.000	0.000
219	A	270	HOH	0	-0.020	-0.049	20.864	0.009	0.009	0.000	0.000	0.000	0.000
220	A	272	HOH	0	0.008	0.007	23.060	0.002	0.002	0.000	0.000	0.000	0.000
221	A	273	HOH	0	0.004	0.008	5.896	0.337	0.337	0.000	0.000	0.000	0.000
222	A	279	HOH	0	-0.038	-0.044	23.722	0.003	0.003	0.000	0.000	0.000	0.000
223	A	280	HOH	0	-0.037	-0.033	2.853	0.856	1.541	0.024	-0.385	-0.325	-0.001

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