FMO DATABASE

FMODB ID: XVQ31

Calculation Name: 4ODK-A-Xray23

Preferred Name: Guanyl-specific ribonuclease T1

Target Type: SINGLE PROTEIN

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 4ODK

Chain ID: A

ChEMBL ID: CHEMBL1075043

UniProt ID: P00651

Base Structure: X-ray

Registration Date: 2018-06-07

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	267
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1616268.382602
FMO2-HF: Nuclear repulsion	1547760.583792
FMO2-HF: Total energy	-68507.798809
FMO2-MP2: Total energy	-68704.955234

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:MET)

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

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.
-25.713	-21.256	29.303	-14.964	-18.797	-0.082

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : 0.002

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

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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	VAL	0	0.031	0.023	3.138	-2.860	0.989	0.065	-2.117	-1.797	0.003
4	A	4	GLY	0	0.026	0.014	5.463	0.240	0.240	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.028	-0.021	6.968	0.154	0.154	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.860	-0.904	7.955	1.046	1.046	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.824	0.932	2.318	-4.084	-5.405	5.566	-1.071	-3.174	0.001
8	A	8	VAL	0	-0.021	-0.015	6.257	-0.724	-0.724	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.009	-0.003	6.101	0.105	0.105	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.057	-0.028	8.120	0.249	0.249	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.021	0.004	9.750	-0.382	-0.382	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.853	0.927	12.389	0.875	0.875	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.073	-0.088	15.654	-0.099	-0.099	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.009	0.002	18.250	0.064	0.064	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.001	0.004	21.909	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.023	-0.029	23.857	0.032	0.032	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.015	0.001	27.168	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.964	-0.984	29.891	-0.131	-0.131	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.045	-0.016	30.928	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.971	-0.975	31.470	-0.140	-0.140	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.068	-0.057	26.351	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.012	0.002	27.591	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.783	-0.853	23.073	-0.207	-0.207	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.041	-0.018	22.128	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.003	0.017	20.498	0.037	0.037	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.883	-0.949	14.518	-0.537	-0.537	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.013	0.023	14.261	0.074	0.074	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.015	-0.022	11.892	-0.124	-0.124	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.020	-0.007	10.510	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.058	-0.021	10.179	0.055	0.055	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.049	0.032	8.624	-0.146	-0.146	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.002	-0.002	10.646	0.188	0.188	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.732	0.831	12.703	-0.327	-0.327	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.940	0.975	15.708	0.035	0.035	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.001	-0.003	14.742	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.024	0.007	14.129	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.010	0.016	17.701	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.055	0.020	18.397	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.057	0.023	18.029	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.006	0.012	15.771	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.702	-0.835	13.758	-0.255	-0.255	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.953	-0.977	13.298	-0.355	-0.355	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.009	0.000	14.687	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.017	0.008	10.636	-0.150	-0.150	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.833	-0.893	9.821	-0.815	-0.815	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.010	0.002	8.207	0.084	0.084	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.841	0.943	8.186	0.923	0.923	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.808	-0.880	2.899	-11.667	-9.229	0.150	-1.616	-0.972	-0.015
49	A	49	GLU	-1	-0.863	-0.936	2.481	-10.653	-6.490	0.928	-2.527	-2.564	-0.029
50	A	50	GLY	0	-0.038	-0.013	5.170	0.448	0.494	-0.001	-0.001	-0.043	0.000
51	A	51	GLU	-1	-0.804	-0.871	8.313	-1.348	-1.348	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.016	0.009	9.979	0.014	0.014	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.059	-0.032	12.303	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.021	-0.010	15.796	0.030	0.030	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.021	-0.015	18.267	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.036	-0.003	20.247	0.038	0.038	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.024	-0.020	20.659	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.010	0.013	23.603	0.018	0.018	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.083	0.040	26.091	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.967	-0.973	27.620	-0.124	-0.124	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.876	0.947	21.809	0.248	0.248	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.018	0.006	22.597	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.026	0.011	23.577	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.059	0.053	27.310	0.017	0.017	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.003	-0.007	29.626	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.012	0.003	33.158	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.816	-0.900	35.876	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.027	0.009	38.457	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.938	-0.957	41.847	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.024	0.005	39.806	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.012	0.001	40.861	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.018	0.022	43.292	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.027	0.015	46.325	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.026	-0.004	46.727	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.000	-0.001	49.808	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.051	0.021	50.771	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.058	-0.049	51.700	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.039	-0.010	49.029	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.030	-0.006	44.553	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.005	-0.002	45.592	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.971	-1.000	48.915	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.887	-0.889	47.892	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.031	-0.006	46.446	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.972	-0.987	45.014	-0.048	-0.048	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.011	-0.004	45.450	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.013	0.009	44.220	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.019	0.004	43.970	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.032	0.038	39.642	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.002	0.022	38.978	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.015	-0.005	33.744	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.004	-0.012	38.926	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.012	-0.006	34.273	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.020	0.027	39.696	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.033	-0.029	39.567	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.819	-0.906	37.093	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.071	-0.054	40.394	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.964	-0.969	36.030	0.016	0.016	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.081	-0.029	36.725	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.052	-0.026	33.538	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.005	-0.007	34.079	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	MET	0	0.008	0.001	34.958	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.010	0.013	33.151	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.003	0.026	36.441	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.035	0.024	36.655	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.010	0.011	39.422	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.020	-0.011	41.089	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.017	-0.010	43.667	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.048	0.034	47.449	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.857	-0.914	50.369	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.010	0.009	53.878	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.880	-0.958	54.957	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.852	-0.883	52.907	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.021	0.014	46.890	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.018	-0.010	45.538	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.018	-0.017	42.850	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.727	-0.846	38.916	-0.068	-0.068	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.002	-0.009	38.360	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.019	-0.006	35.122	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	HIS	0	0.062	0.038	27.615	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.077	0.043	31.202	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.023	-0.015	27.068	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.003	0.016	30.413	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.009	-0.008	31.715	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.939	0.997	30.178	0.122	0.122	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.741	-0.843	28.179	-0.178	-0.178	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.018	-0.016	23.771	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.758	-0.841	24.289	-0.290	-0.290	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.065	0.023	19.397	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.038	-0.010	19.442	-0.067	-0.067	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.030	0.009	13.435	0.037	0.037	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.822	-0.882	13.098	-0.815	-0.815	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.023	0.007	7.173	0.132	0.132	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.044	-0.010	8.834	-0.289	-0.289	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.930	0.967	5.953	-0.290	-0.290	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.003	0.010	2.158	-0.728	-0.072	3.276	-1.055	-2.878	-0.005
136	A	136	ARG	1	0.755	0.853	3.018	-0.621	0.665	3.109	-1.788	-2.607	-0.011
137	A	137	GLU	-1	-0.807	-0.910	3.081	4.002	3.978	0.267	1.063	-1.306	-0.003
138	A	138	ALA	0	0.039	0.053	5.111	-0.962	-0.942	0.000	-0.015	-0.006	0.000
139	A	139	THR	0	-0.028	-0.003	8.732	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.064	0.011	11.227	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.801	-0.858	14.211	0.258	0.258	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.680	-0.806	11.040	0.748	0.748	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.002	0.004	11.418	-0.067	-0.067	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.084	-0.035	14.748	-0.064	-0.064	0.000	0.000	0.000	0.000
145	A	145	HIS	0	-0.020	-0.012	17.771	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.007	0.017	16.784	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	147	HIS	0	0.005	-0.019	15.517	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.047	-0.029	12.721	0.082	0.082	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.048	-0.030	13.888	-0.059	-0.059	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.008	0.001	15.790	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.023	-0.012	15.520	0.040	0.040	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.013	-0.005	17.653	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.002	0.007	20.077	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	HIS	0	-0.033	-0.019	18.249	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	HIS	0	-0.021	-0.003	20.220	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	156	HIS	0	-0.050	-0.028	22.142	0.030	0.030	0.000	0.000	0.000	0.000
157	A	0	NME	0	0.079	0.054	25.778	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	201	CL-	-1	-0.818	-0.864	15.483	0.092	0.092	0.000	0.000	0.000	0.000
159	A	301	HOH	0	-0.049	-0.058	13.817	0.022	0.022	0.000	0.000	0.000	0.000
160	A	302	HOH	0	-0.035	-0.038	17.116	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	303	HOH	0	-0.051	-0.034	54.414	0.001	0.001	0.000	0.000	0.000	0.000
162	A	304	HOH	0	-0.019	-0.023	17.476	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	305	HOH	0	0.026	0.019	49.347	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	306	HOH	0	-0.013	-0.010	57.727	0.000	0.000	0.000	0.000	0.000	0.000
165	A	307	HOH	0	-0.018	-0.028	13.976	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	308	HOH	0	-0.075	-0.056	12.665	0.059	0.059	0.000	0.000	0.000	0.000
167	A	309	HOH	0	-0.002	-0.009	7.553	0.113	0.113	0.000	0.000	0.000	0.000
168	A	310	HOH	0	0.025	0.014	17.637	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	311	HOH	0	-0.016	-0.018	28.105	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	312	HOH	0	-0.041	-0.030	31.051	0.004	0.004	0.000	0.000	0.000	0.000
171	A	313	HOH	0	-0.056	-0.049	21.279	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	314	HOH	0	-0.027	-0.017	19.712	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	315	HOH	0	-0.043	-0.036	16.254	0.016	0.016	0.000	0.000	0.000	0.000
174	A	316	HOH	0	0.013	0.015	35.491	0.000	0.000	0.000	0.000	0.000	0.000
175	A	317	HOH	0	-0.006	0.000	30.243	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	318	HOH	0	0.011	0.025	55.731	0.001	0.001	0.000	0.000	0.000	0.000
177	A	319	HOH	0	-0.018	-0.011	32.934	0.001	0.001	0.000	0.000	0.000	0.000
178	A	320	HOH	0	-0.062	-0.047	54.991	0.001	0.001	0.000	0.000	0.000	0.000
179	A	321	HOH	0	-0.010	-0.003	15.195	0.024	0.024	0.000	0.000	0.000	0.000
180	A	322	HOH	0	-0.027	-0.021	35.236	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	323	HOH	0	-0.051	-0.036	46.568	0.001	0.001	0.000	0.000	0.000	0.000
182	A	324	HOH	0	0.025	0.015	31.918	0.001	0.001	0.000	0.000	0.000	0.000
183	A	325	HOH	0	-0.048	-0.049	39.746	0.001	0.001	0.000	0.000	0.000	0.000
184	A	326	HOH	0	-0.059	-0.050	55.577	0.000	0.000	0.000	0.000	0.000	0.000
185	A	327	HOH	0	-0.034	-0.016	11.263	0.038	0.038	0.000	0.000	0.000	0.000
186	A	328	HOH	0	-0.059	-0.036	17.181	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	330	HOH	0	-0.057	-0.041	48.815	0.001	0.001	0.000	0.000	0.000	0.000
188	A	331	HOH	0	0.015	0.018	50.223	0.000	0.000	0.000	0.000	0.000	0.000
189	A	333	HOH	0	0.025	0.020	14.784	0.017	0.017	0.000	0.000	0.000	0.000
190	A	334	HOH	0	-0.004	-0.009	56.878	0.001	0.001	0.000	0.000	0.000	0.000
191	A	335	HOH	0	-0.024	-0.019	16.902	0.003	0.003	0.000	0.000	0.000	0.000
192	A	337	HOH	0	0.002	0.000	13.227	0.017	0.017	0.000	0.000	0.000	0.000
193	A	338	HOH	0	-0.036	-0.022	34.121	0.003	0.003	0.000	0.000	0.000	0.000
194	A	341	HOH	0	0.005	0.010	38.197	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	343	HOH	0	0.029	0.019	2.834	-0.102	0.595	0.099	-0.374	-0.422	-0.002
196	A	344	HOH	0	0.023	0.020	21.249	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	345	HOH	0	-0.037	-0.058	18.487	0.012	0.012	0.000	0.000	0.000	0.000
198	A	346	HOH	0	-0.030	-0.020	29.093	0.007	0.007	0.000	0.000	0.000	0.000
199	A	347	HOH	0	-0.044	-0.044	36.034	0.002	0.002	0.000	0.000	0.000	0.000
200	A	348	HOH	0	-0.035	-0.024	54.696	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	349	HOH	0	0.007	-0.005	36.013	0.000	0.000	0.000	0.000	0.000	0.000
202	A	350	HOH	0	-0.025	-0.015	17.302	0.014	0.014	0.000	0.000	0.000	0.000
203	A	351	HOH	0	-0.005	0.008	18.961	0.005	0.005	0.000	0.000	0.000	0.000
204	A	353	HOH	0	-0.037	-0.026	14.458	0.038	0.038	0.000	0.000	0.000	0.000
205	A	354	HOH	0	-0.033	-0.022	9.723	0.073	0.073	0.000	0.000	0.000	0.000
206	A	355	HOH	0	-0.029	-0.025	40.028	0.001	0.001	0.000	0.000	0.000	0.000
207	A	356	HOH	0	-0.021	-0.021	6.402	0.020	0.020	0.000	0.000	0.000	0.000
208	A	357	HOH	0	-0.039	-0.021	19.804	0.006	0.006	0.000	0.000	0.000	0.000
209	A	361	HOH	0	-0.043	-0.042	35.585	0.000	0.000	0.000	0.000	0.000	0.000
210	A	362	HOH	0	-0.015	-0.022	41.300	0.000	0.000	0.000	0.000	0.000	0.000
211	A	364	HOH	0	-0.041	-0.025	7.306	0.253	0.253	0.000	0.000	0.000	0.000
212	A	365	HOH	0	0.026	0.016	12.404	0.004	0.004	0.000	0.000	0.000	0.000
213	A	366	HOH	0	-0.059	-0.066	43.724	0.000	0.000	0.000	0.000	0.000	0.000
214	A	367	HOH	0	-0.035	-0.034	30.862	0.003	0.003	0.000	0.000	0.000	0.000
215	A	369	HOH	0	-0.027	-0.023	45.117	0.000	0.000	0.000	0.000	0.000	0.000
216	A	371	HOH	0	-0.020	-0.017	27.927	0.003	0.003	0.000	0.000	0.000	0.000
217	A	373	HOH	0	-0.041	-0.029	43.183	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	374	HOH	0	-0.016	-0.015	46.510	0.001	0.001	0.000	0.000	0.000	0.000
219	A	375	HOH	0	-0.018	-0.027	46.386	0.000	0.000	0.000	0.000	0.000	0.000
220	A	376	HOH	0	0.003	0.007	48.801	0.001	0.001	0.000	0.000	0.000	0.000
221	A	378	HOH	0	-0.014	-0.006	28.780	0.008	0.008	0.000	0.000	0.000	0.000
222	A	380	HOH	0	-0.047	-0.031	8.189	0.179	0.179	0.000	0.000	0.000	0.000
223	A	381	HOH	0	0.004	0.010	50.339	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	383	HOH	0	-0.039	-0.045	35.529	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	384	HOH	0	0.035	0.024	31.645	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	386	HOH	0	-0.035	-0.031	43.888	0.001	0.001	0.000	0.000	0.000	0.000
227	A	387	HOH	0	-0.038	-0.040	34.733	0.003	0.003	0.000	0.000	0.000	0.000
228	A	392	HOH	0	-0.017	-0.011	6.664	0.030	0.030	0.000	0.000	0.000	0.000
229	A	393	HOH	0	-0.026	-0.012	20.196	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	394	HOH	0	-0.050	-0.045	21.087	0.016	0.016	0.000	0.000	0.000	0.000
231	A	396	HOH	0	-0.040	-0.030	41.518	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	402	HOH	0	-0.059	-0.046	28.962	0.002	0.002	0.000	0.000	0.000	0.000
233	A	405	HOH	0	-0.059	-0.045	40.151	0.002	0.002	0.000	0.000	0.000	0.000
234	A	406	HOH	0	-0.048	-0.036	6.969	-0.115	-0.115	0.000	0.000	0.000	0.000
235	A	408	HOH	0	0.013	0.000	9.331	0.075	0.075	0.000	0.000	0.000	0.000
236	A	409	HOH	0	-0.059	-0.033	12.991	0.023	0.023	0.000	0.000	0.000	0.000
237	A	412	HOH	0	-0.037	-0.057	22.417	0.007	0.007	0.000	0.000	0.000	0.000
238	A	415	HOH	0	0.002	-0.008	18.319	0.012	0.012	0.000	0.000	0.000	0.000
239	A	416	HOH	0	-0.037	-0.022	52.599	0.001	0.001	0.000	0.000	0.000	0.000
240	A	417	HOH	0	0.063	0.077	43.063	0.001	0.001	0.000	0.000	0.000	0.000
241	A	419	HOH	0	-0.045	-0.033	4.041	-0.233	-0.022	0.007	-0.091	-0.128	0.001
242	A	421	HOH	0	-0.046	-0.031	9.060	0.006	0.006	0.000	0.000	0.000	0.000
243	A	423	HOH	0	-0.027	-0.017	28.836	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	424	HOH	0	-0.039	-0.025	28.834	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	425	HOH	0	-0.029	-0.028	30.838	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	426	HOH	0	-0.028	-0.019	24.396	0.001	0.001	0.000	0.000	0.000	0.000
247	A	427	HOH	0	-0.027	-0.015	50.085	0.000	0.000	0.000	0.000	0.000	0.000
248	A	428	HOH	0	-0.022	-0.015	26.964	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	429	HOH	0	-0.027	-0.029	8.772	0.092	0.092	0.000	0.000	0.000	0.000
250	A	433	HOH	0	-0.048	-0.029	7.326	0.022	0.022	0.000	0.000	0.000	0.000
251	A	435	HOH	0	-0.054	-0.032	14.501	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	436	HOH	0	-0.027	-0.015	10.132	-0.079	-0.079	0.000	0.000	0.000	0.000
253	A	438	HOH	0	-0.023	-0.014	35.213	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	439	HOH	0	0.028	0.025	25.617	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	440	HOH	0	0.016	0.022	17.294	-0.025	-0.025	0.000	0.000	0.000	0.000
256	A	443	HOH	0	0.009	0.031	24.019	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	444	HOH	0	-0.028	-0.017	37.942	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	445	HOH	0	-0.045	-0.064	48.616	0.000	0.000	0.000	0.000	0.000	0.000
259	A	446	HOH	0	-0.032	-0.019	45.345	0.000	0.000	0.000	0.000	0.000	0.000
260	A	462	HOH	0	-0.041	-0.070	1.795	3.189	-4.435	15.837	-5.366	-2.846	-0.022
261	A	466	HOH	0	-0.030	-0.022	51.571	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	469	HOH	0	-0.057	-0.042	21.295	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	470	HOH	0	-0.018	-0.011	4.088	0.563	0.623	0.000	-0.006	-0.054	0.000
264	A	471	HOH	0	-0.035	-0.038	34.512	0.004	0.004	0.000	0.000	0.000	0.000
265	A	473	HOH	0	-0.016	0.001	36.475	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	474	HOH	0	0.016	0.017	23.933	0.005	0.005	0.000	0.000	0.000	0.000
267	B	105	HOH	0	-0.024	-0.014	48.369	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:1:MET)