FMO DATABASE

FMODB ID: 5965Z

Calculation Name: 7K7P-B-Xray166

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7K7P

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-10-19

Reference: K. Fukuzawa, K. Kato, C. Watanabe et. Al., Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins. J. Chem. Inf. Model. 2021, 61, 9, 4594-4612.

DOI: 10.1021/acs.jcim.1c00694

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	231
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1237154.387613
FMO2-HF: Nuclear repulsion	1183672.251897
FMO2-HF: Total energy	-53482.135716
FMO2-MP2: Total energy	-53637.228082

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(B:1:GLU )

Summations of interaction energy for fragment #1(B:1: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.
-10.671	-8.461	0.029	-1.135	-1.104	0.001

Interaction energy analysis for fragmet #1(B:1:GLU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.089 / q_NPA : -0.055

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	B	3	THR	0	0.020	0.018	3.637	-13.865	-12.261	0.020	-0.799	-0.825	0.003
4	B	4	HIS	0	0.062	0.036	6.065	-1.191	-1.191	0.000	0.000	0.000	0.000
5	B	5	VAL	0	-0.038	-0.010	5.172	0.572	0.572	0.000	0.000	0.000	0.000
6	B	6	GLN	0	-0.031	-0.016	7.894	0.101	0.101	0.000	0.000	0.000	0.000
7	B	7	LEU	0	0.013	0.039	9.810	-0.270	-0.270	0.000	0.000	0.000	0.000
8	B	8	SER	0	-0.010	-0.019	13.181	0.515	0.515	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.013	0.013	14.514	-0.092	-0.092	0.000	0.000	0.000	0.000
10	B	10	PRO	0	0.023	0.022	18.152	0.260	0.260	0.000	0.000	0.000	0.000
11	B	11	VAL	0	0.013	-0.008	21.614	-0.132	-0.132	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.003	0.002	23.367	0.108	0.108	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.008	0.008	26.333	0.035	0.035	0.000	0.000	0.000	0.000
14	B	14	VAL	0	0.054	0.017	29.160	-0.037	-0.037	0.000	0.000	0.000	0.000
15	B	15	ARG	1	0.859	0.919	30.187	0.736	0.736	0.000	0.000	0.000	0.000
16	B	16	ASP	-1	-0.761	-0.821	30.005	-0.875	-0.875	0.000	0.000	0.000	0.000
17	B	17	VAL	0	-0.073	-0.016	26.022	-0.017	-0.017	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.020	-0.012	27.700	0.057	0.057	0.000	0.000	0.000	0.000
19	B	19	VAL	0	-0.005	0.004	24.280	0.035	0.035	0.000	0.000	0.000	0.000
20	B	20	ARG	1	0.820	0.914	25.159	1.067	1.067	0.000	0.000	0.000	0.000
21	B	21	GLY	0	0.076	0.034	23.740	0.044	0.044	0.000	0.000	0.000	0.000
22	B	22	PHE	0	-0.024	-0.029	18.044	-0.077	-0.077	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.043	0.033	21.058	-0.185	-0.185	0.000	0.000	0.000	0.000
24	B	24	ASP	-1	-0.763	-0.839	23.187	-1.641	-1.641	0.000	0.000	0.000	0.000
25	B	25	SER	0	-0.033	-0.030	22.192	0.065	0.065	0.000	0.000	0.000	0.000
26	B	26	VAL	0	-0.001	-0.010	19.837	-0.181	-0.181	0.000	0.000	0.000	0.000
27	B	27	GLU	-1	-0.845	-0.900	17.862	-2.753	-2.753	0.000	0.000	0.000	0.000
28	B	28	GLU	-1	-0.754	-0.825	16.988	-2.944	-2.944	0.000	0.000	0.000	0.000
29	B	29	VAL	0	-0.007	0.009	17.748	-0.349	-0.349	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.019	-0.015	14.589	-0.281	-0.281	0.000	0.000	0.000	0.000
31	B	31	SER	0	-0.061	-0.034	13.047	-1.024	-1.024	0.000	0.000	0.000	0.000
32	B	32	GLU	-1	-0.739	-0.855	13.319	-4.328	-4.328	0.000	0.000	0.000	0.000
33	B	33	ALA	0	-0.005	0.019	15.148	-0.191	-0.191	0.000	0.000	0.000	0.000
34	B	34	ARG	1	0.800	0.873	8.391	7.484	7.484	0.000	0.000	0.000	0.000
35	B	35	GLN	0	0.051	0.028	10.374	-0.787	-0.787	0.000	0.000	0.000	0.000
36	B	36	HIS	1	0.927	0.965	11.942	3.536	3.536	0.000	0.000	0.000	0.000
37	B	37	LEU	0	-0.063	-0.032	10.961	0.178	0.178	0.000	0.000	0.000	0.000
38	B	38	LYS	1	0.814	0.913	4.646	22.040	22.088	-0.001	-0.001	-0.046	0.000
39	B	39	ASP	-1	-0.808	-0.868	9.565	-5.095	-5.095	0.000	0.000	0.000	0.000
40	B	40	GLY	0	-0.090	-0.025	12.804	0.684	0.684	0.000	0.000	0.000	0.000
41	B	41	THR	0	0.008	0.020	14.589	0.438	0.438	0.000	0.000	0.000	0.000
42	B	42	CYS	0	-0.005	0.007	15.441	-0.005	-0.005	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.033	0.018	17.347	0.126	0.126	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.063	-0.018	19.699	-0.183	-0.183	0.000	0.000	0.000	0.000
45	B	45	VAL	0	0.011	0.019	21.530	0.168	0.168	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.810	-0.861	24.947	-1.047	-1.047	0.000	0.000	0.000	0.000
47	B	47	VAL	0	0.003	-0.004	25.987	0.047	0.047	0.000	0.000	0.000	0.000
48	B	48	GLU	-1	-0.808	-0.883	28.538	-0.704	-0.704	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.934	0.953	32.293	0.606	0.606	0.000	0.000	0.000	0.000
50	B	50	GLY	0	0.051	0.023	35.186	0.017	0.017	0.000	0.000	0.000	0.000
51	B	51	VAL	0	-0.018	0.006	28.807	-0.009	-0.009	0.000	0.000	0.000	0.000
52	B	52	LEU	0	0.047	0.018	26.916	-0.034	-0.034	0.000	0.000	0.000	0.000
53	B	53	PRO	0	-0.020	0.001	30.471	-0.035	-0.035	0.000	0.000	0.000	0.000
54	B	54	GLN	0	-0.010	0.008	32.409	0.019	0.019	0.000	0.000	0.000	0.000
55	B	55	LEU	0	-0.042	-0.009	26.050	-0.021	-0.021	0.000	0.000	0.000	0.000
56	B	56	GLU	-1	-0.870	-0.906	27.395	-1.384	-1.384	0.000	0.000	0.000	0.000
57	B	57	GLN	0	0.009	0.025	26.357	-0.165	-0.165	0.000	0.000	0.000	0.000
58	B	58	PRO	0	0.046	0.015	22.905	0.032	0.032	0.000	0.000	0.000	0.000
59	B	59	TYR	0	-0.042	0.003	23.597	-0.059	-0.059	0.000	0.000	0.000	0.000
60	B	60	VAL	0	0.033	0.017	16.813	-0.114	-0.114	0.000	0.000	0.000	0.000
61	B	61	PHE	0	-0.019	-0.010	20.102	0.095	0.095	0.000	0.000	0.000	0.000
62	B	62	ILE	0	-0.005	0.005	15.562	-0.330	-0.330	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.893	0.928	17.905	1.812	1.812	0.000	0.000	0.000	0.000
64	B	64	ARG	1	0.894	0.959	17.940	0.396	0.396	0.000	0.000	0.000	0.000
65	B	65	SER	0	0.032	0.006	14.823	0.215	0.215	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.867	-0.899	17.952	-0.427	-0.427	0.000	0.000	0.000	0.000
67	B	67	ALA	0	0.048	0.050	19.047	0.057	0.057	0.000	0.000	0.000	0.000
68	B	68	ARG	1	0.942	0.966	20.569	-0.632	-0.632	0.000	0.000	0.000	0.000
69	B	69	THR	0	0.020	0.023	21.100	-0.056	-0.056	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.066	0.034	19.387	-0.128	-0.128	0.000	0.000	0.000	0.000
71	B	71	PRO	0	-0.027	0.004	15.845	0.154	0.154	0.000	0.000	0.000	0.000
72	B	72	HIS	1	0.903	0.954	14.868	-1.163	-1.163	0.000	0.000	0.000	0.000
73	B	73	GLY	0	0.039	0.019	20.125	-0.018	-0.018	0.000	0.000	0.000	0.000
74	B	74	HIS	0	-0.061	-0.033	15.019	0.072	0.072	0.000	0.000	0.000	0.000
75	B	75	VAL	0	0.022	0.017	17.420	0.148	0.148	0.000	0.000	0.000	0.000
76	B	76	MET	0	-0.047	0.002	13.744	-0.168	-0.168	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.019	0.023	13.947	0.176	0.176	0.000	0.000	0.000	0.000
78	B	78	GLU	-1	-0.816	-0.879	13.298	-3.094	-3.094	0.000	0.000	0.000	0.000
79	B	79	LEU	0	0.008	0.000	12.708	0.352	0.352	0.000	0.000	0.000	0.000
80	B	80	VAL	0	-0.033	-0.005	15.350	0.027	0.027	0.000	0.000	0.000	0.000
81	B	81	ALA	0	0.039	0.035	18.572	0.053	0.053	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.789	-0.852	20.540	-1.200	-1.200	0.000	0.000	0.000	0.000
83	B	83	LEU	0	0.038	0.016	24.319	-0.064	-0.064	0.000	0.000	0.000	0.000
84	B	84	GLU	-1	-0.937	-0.952	26.839	-1.127	-1.127	0.000	0.000	0.000	0.000
85	B	85	GLY	0	-0.013	-0.002	29.752	0.057	0.057	0.000	0.000	0.000	0.000
86	B	86	ILE	0	-0.035	-0.003	25.985	0.042	0.042	0.000	0.000	0.000	0.000
87	B	87	GLN	0	-0.017	-0.012	23.294	-0.129	-0.129	0.000	0.000	0.000	0.000
88	B	88	TYR	0	-0.019	-0.009	20.277	0.042	0.042	0.000	0.000	0.000	0.000
89	B	89	GLY	0	0.052	0.017	18.589	-0.297	-0.297	0.000	0.000	0.000	0.000
90	B	90	ARG	1	0.921	0.962	19.421	1.229	1.229	0.000	0.000	0.000	0.000
91	B	91	SER	0	-0.029	-0.039	18.078	-0.079	-0.079	0.000	0.000	0.000	0.000
92	B	92	GLY	0	0.009	0.015	20.456	0.159	0.159	0.000	0.000	0.000	0.000
93	B	93	GLU	-1	-0.884	-0.926	22.653	-0.882	-0.882	0.000	0.000	0.000	0.000
94	B	94	THR	0	-0.032	-0.003	22.544	-0.173	-0.173	0.000	0.000	0.000	0.000
95	B	95	LEU	0	-0.033	-0.021	19.275	0.148	0.148	0.000	0.000	0.000	0.000
96	B	96	GLY	0	0.026	0.005	22.238	0.115	0.115	0.000	0.000	0.000	0.000
97	B	97	VAL	0	-0.025	-0.012	21.758	-0.156	-0.156	0.000	0.000	0.000	0.000
98	B	98	LEU	0	-0.035	-0.021	15.838	0.029	0.029	0.000	0.000	0.000	0.000
99	B	99	VAL	0	0.015	0.022	20.103	0.065	0.065	0.000	0.000	0.000	0.000
100	B	100	PRO	0	0.043	0.029	19.761	-0.151	-0.151	0.000	0.000	0.000	0.000
101	B	101	HIS	0	0.000	0.020	20.058	0.072	0.072	0.000	0.000	0.000	0.000
102	B	102	VAL	0	-0.014	-0.007	21.427	-0.146	-0.146	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.025	0.012	24.077	0.113	0.113	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.765	-0.842	25.415	-1.423	-1.423	0.000	0.000	0.000	0.000
105	B	105	ILE	0	0.030	0.023	26.168	-0.054	-0.054	0.000	0.000	0.000	0.000
106	B	106	PRO	0	-0.010	0.013	24.478	0.016	0.016	0.000	0.000	0.000	0.000
107	B	107	VAL	0	0.020	0.015	26.805	0.096	0.096	0.000	0.000	0.000	0.000
108	B	108	ALA	0	-0.029	-0.015	26.215	0.092	0.092	0.000	0.000	0.000	0.000
109	B	109	TYR	0	0.031	0.034	20.412	-0.136	-0.136	0.000	0.000	0.000	0.000
110	B	110	ARG	1	0.897	0.943	19.926	1.213	1.213	0.000	0.000	0.000	0.000
111	B	111	LYS	1	0.904	0.969	17.545	0.191	0.191	0.000	0.000	0.000	0.000
112	B	112	VAL	0	0.038	0.026	13.647	0.225	0.225	0.000	0.000	0.000	0.000
113	B	113	LEU	0	-0.046	-0.045	10.902	0.007	0.007	0.000	0.000	0.000	0.000
114	B	114	LEU	0	0.033	0.023	8.838	0.286	0.286	0.000	0.000	0.000	0.000
115	B	115	ARG	1	0.790	0.846	8.787	0.764	0.764	0.000	0.000	0.000	0.000
116	B	116	LYS	1	0.856	0.934	5.384	4.472	4.472	0.000	0.000	0.000	0.000
117	B	117	ASN	-1	-0.820	-0.891	7.320	-3.809	-3.809	0.000	0.000	0.000	0.000
118	B	201	HOH	0	-0.002	-0.015	21.696	-0.046	-0.046	0.000	0.000	0.000	0.000
119	B	202	HOH	0	-0.054	-0.043	20.613	0.017	0.017	0.000	0.000	0.000	0.000
120	B	203	HOH	0	0.004	0.001	11.316	-0.162	-0.162	0.000	0.000	0.000	0.000
121	B	204	HOH	0	0.029	0.015	12.614	-0.255	-0.255	0.000	0.000	0.000	0.000
122	B	205	HOH	0	-0.063	-0.051	23.356	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	206	HOH	0	-0.008	-0.013	19.791	-0.016	-0.016	0.000	0.000	0.000	0.000
124	B	207	HOH	0	-0.009	-0.028	25.677	-0.010	-0.010	0.000	0.000	0.000	0.000
125	B	208	HOH	0	-0.030	-0.011	17.344	-0.021	-0.021	0.000	0.000	0.000	0.000
126	B	209	HOH	0	-0.074	-0.050	26.781	0.015	0.015	0.000	0.000	0.000	0.000
127	B	210	HOH	0	-0.010	0.006	16.403	-0.182	-0.182	0.000	0.000	0.000	0.000
128	B	211	HOH	0	-0.015	-0.031	32.211	0.001	0.001	0.000	0.000	0.000	0.000
129	B	212	HOH	0	-0.027	-0.032	29.196	0.032	0.032	0.000	0.000	0.000	0.000
130	B	213	HOH	0	-0.040	-0.034	31.023	-0.010	-0.010	0.000	0.000	0.000	0.000
131	B	214	HOH	0	0.020	0.006	10.957	0.032	0.032	0.000	0.000	0.000	0.000
132	B	215	HOH	0	-0.031	-0.026	15.043	0.161	0.161	0.000	0.000	0.000	0.000
133	B	216	HOH	0	-0.005	-0.013	34.807	-0.014	-0.014	0.000	0.000	0.000	0.000
134	B	217	HOH	0	0.012	0.002	27.748	-0.042	-0.042	0.000	0.000	0.000	0.000
135	B	218	HOH	0	-0.028	-0.019	20.384	0.071	0.071	0.000	0.000	0.000	0.000
136	B	219	HOH	0	-0.005	-0.008	12.867	0.105	0.105	0.000	0.000	0.000	0.000
137	B	220	HOH	0	-0.028	-0.030	30.421	0.033	0.033	0.000	0.000	0.000	0.000
138	B	221	HOH	0	-0.048	-0.042	23.726	-0.012	-0.012	0.000	0.000	0.000	0.000
139	B	222	HOH	0	-0.010	-0.014	21.531	0.063	0.063	0.000	0.000	0.000	0.000
140	B	223	HOH	0	-0.013	-0.020	28.525	-0.018	-0.018	0.000	0.000	0.000	0.000
141	B	224	HOH	0	-0.002	-0.011	22.032	-0.045	-0.045	0.000	0.000	0.000	0.000
142	B	225	HOH	0	-0.016	-0.029	14.613	0.046	0.046	0.000	0.000	0.000	0.000
143	B	226	HOH	0	0.006	-0.005	30.891	0.008	0.008	0.000	0.000	0.000	0.000
144	B	227	HOH	0	-0.056	-0.043	27.769	0.027	0.027	0.000	0.000	0.000	0.000
145	B	228	HOH	0	-0.044	-0.041	25.970	-0.028	-0.028	0.000	0.000	0.000	0.000
146	B	229	HOH	0	-0.038	-0.048	24.327	0.010	0.010	0.000	0.000	0.000	0.000
147	B	230	HOH	0	0.013	-0.001	18.150	0.070	0.070	0.000	0.000	0.000	0.000
148	B	231	HOH	0	0.014	0.000	22.930	0.063	0.063	0.000	0.000	0.000	0.000
149	B	232	HOH	0	-0.001	0.002	27.652	-0.016	-0.016	0.000	0.000	0.000	0.000
150	B	233	HOH	0	-0.027	-0.033	22.094	-0.062	-0.062	0.000	0.000	0.000	0.000
151	B	234	HOH	0	0.017	0.006	3.444	-4.230	-3.672	0.010	-0.335	-0.233	-0.002
152	B	235	HOH	0	-0.044	-0.038	30.478	0.029	0.029	0.000	0.000	0.000	0.000
153	B	236	HOH	0	-0.015	-0.014	15.810	-0.217	-0.217	0.000	0.000	0.000	0.000
154	B	237	HOH	0	-0.019	-0.029	24.918	-0.045	-0.045	0.000	0.000	0.000	0.000
155	B	238	HOH	0	-0.036	-0.024	29.135	0.027	0.027	0.000	0.000	0.000	0.000
156	B	239	HOH	0	-0.009	-0.027	23.050	-0.020	-0.020	0.000	0.000	0.000	0.000
157	B	240	HOH	0	-0.003	-0.017	30.827	-0.010	-0.010	0.000	0.000	0.000	0.000
158	B	241	HOH	0	0.006	0.000	9.155	0.070	0.070	0.000	0.000	0.000	0.000
159	B	242	HOH	0	-0.040	-0.046	28.982	-0.028	-0.028	0.000	0.000	0.000	0.000
160	B	243	HOH	0	0.005	-0.013	15.062	-0.046	-0.046	0.000	0.000	0.000	0.000
161	B	244	HOH	0	-0.043	-0.041	15.580	-0.013	-0.013	0.000	0.000	0.000	0.000
162	B	245	HOH	0	-0.005	-0.015	24.933	-0.014	-0.014	0.000	0.000	0.000	0.000
163	B	246	HOH	0	-0.012	-0.001	18.775	0.000	0.000	0.000	0.000	0.000	0.000
164	B	247	HOH	0	-0.003	-0.029	19.089	-0.050	-0.050	0.000	0.000	0.000	0.000
165	B	248	HOH	0	-0.040	-0.029	19.016	-0.051	-0.051	0.000	0.000	0.000	0.000
166	B	249	HOH	0	-0.056	-0.047	27.895	0.020	0.020	0.000	0.000	0.000	0.000
167	B	250	HOH	0	0.017	0.009	31.333	0.003	0.003	0.000	0.000	0.000	0.000
168	B	251	HOH	0	-0.045	-0.036	14.787	-0.162	-0.162	0.000	0.000	0.000	0.000
169	B	252	HOH	0	-0.016	-0.016	30.388	0.021	0.021	0.000	0.000	0.000	0.000
170	B	253	HOH	0	-0.004	-0.010	24.182	-0.051	-0.051	0.000	0.000	0.000	0.000
171	B	254	HOH	0	0.002	-0.013	19.750	-0.038	-0.038	0.000	0.000	0.000	0.000
172	B	255	HOH	0	0.024	0.014	24.063	0.006	0.006	0.000	0.000	0.000	0.000
173	B	256	HOH	0	0.011	-0.006	36.963	0.012	0.012	0.000	0.000	0.000	0.000
174	B	257	HOH	0	-0.030	-0.017	8.201	-0.688	-0.688	0.000	0.000	0.000	0.000
175	B	258	HOH	0	-0.068	-0.048	30.164	0.007	0.007	0.000	0.000	0.000	0.000
176	B	259	HOH	0	0.002	-0.007	20.456	-0.102	-0.102	0.000	0.000	0.000	0.000
177	B	260	HOH	0	0.012	0.003	26.893	-0.037	-0.037	0.000	0.000	0.000	0.000
178	B	261	HOH	0	-0.010	-0.010	9.819	0.251	0.251	0.000	0.000	0.000	0.000
179	B	262	HOH	0	-0.041	-0.041	12.643	0.048	0.048	0.000	0.000	0.000	0.000
180	B	263	HOH	0	-0.021	-0.011	24.001	0.005	0.005	0.000	0.000	0.000	0.000
181	B	264	HOH	0	0.036	0.019	14.405	-0.012	-0.012	0.000	0.000	0.000	0.000
182	B	265	HOH	0	-0.018	-0.013	34.033	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	266	HOH	0	-0.017	-0.019	6.682	-0.215	-0.215	0.000	0.000	0.000	0.000
184	B	267	HOH	0	0.052	0.034	21.165	-0.059	-0.059	0.000	0.000	0.000	0.000
185	B	268	HOH	0	0.011	0.003	22.446	0.000	0.000	0.000	0.000	0.000	0.000
186	B	269	HOH	0	0.001	-0.003	25.628	-0.024	-0.024	0.000	0.000	0.000	0.000
187	B	270	HOH	0	0.019	-0.001	21.855	0.017	0.017	0.000	0.000	0.000	0.000
188	B	271	HOH	0	0.036	0.021	30.262	-0.011	-0.011	0.000	0.000	0.000	0.000
189	B	272	HOH	0	-0.010	-0.004	31.602	0.016	0.016	0.000	0.000	0.000	0.000
190	B	273	HOH	0	-0.056	-0.046	17.111	0.169	0.169	0.000	0.000	0.000	0.000
191	B	274	HOH	0	-0.041	-0.033	26.791	0.033	0.033	0.000	0.000	0.000	0.000
192	B	275	HOH	0	-0.008	-0.001	30.810	-0.021	-0.021	0.000	0.000	0.000	0.000
193	B	276	HOH	0	0.018	0.014	22.149	-0.032	-0.032	0.000	0.000	0.000	0.000
194	B	277	HOH	0	-0.042	-0.039	20.167	-0.077	-0.077	0.000	0.000	0.000	0.000
195	B	278	HOH	0	0.000	-0.005	26.070	-0.022	-0.022	0.000	0.000	0.000	0.000
196	B	279	HOH	0	-0.014	-0.025	35.814	0.005	0.005	0.000	0.000	0.000	0.000
197	B	280	HOH	0	-0.003	0.006	31.840	0.031	0.031	0.000	0.000	0.000	0.000
198	B	281	HOH	0	-0.003	-0.006	33.647	0.024	0.024	0.000	0.000	0.000	0.000
199	B	282	HOH	0	-0.043	-0.037	29.554	0.013	0.013	0.000	0.000	0.000	0.000
200	B	283	HOH	0	-0.054	-0.045	11.079	-0.535	-0.535	0.000	0.000	0.000	0.000
201	B	284	HOH	0	0.017	0.015	38.756	-0.008	-0.008	0.000	0.000	0.000	0.000
202	B	285	HOH	0	0.054	0.035	32.923	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	286	HOH	0	0.009	-0.002	23.709	-0.030	-0.030	0.000	0.000	0.000	0.000
204	B	287	HOH	0	-0.014	-0.016	19.573	0.049	0.049	0.000	0.000	0.000	0.000
205	B	288	HOH	0	0.000	-0.003	32.709	-0.021	-0.021	0.000	0.000	0.000	0.000
206	B	289	HOH	0	-0.030	-0.021	33.537	0.024	0.024	0.000	0.000	0.000	0.000
207	B	290	HOH	0	-0.010	-0.004	13.151	-0.021	-0.021	0.000	0.000	0.000	0.000
208	B	291	HOH	0	-0.042	-0.030	33.332	0.008	0.008	0.000	0.000	0.000	0.000
209	B	292	HOH	0	-0.021	-0.013	22.624	0.028	0.028	0.000	0.000	0.000	0.000
210	B	293	HOH	0	-0.026	-0.020	24.288	0.030	0.030	0.000	0.000	0.000	0.000
211	B	294	HOH	0	0.000	0.004	34.320	0.001	0.001	0.000	0.000	0.000	0.000
212	B	295	HOH	0	0.004	0.010	34.801	0.028	0.028	0.000	0.000	0.000	0.000
213	B	296	HOH	0	0.014	0.009	25.085	0.054	0.054	0.000	0.000	0.000	0.000
214	B	297	HOH	0	-0.007	-0.005	17.029	-0.161	-0.161	0.000	0.000	0.000	0.000
215	B	298	HOH	0	-0.042	-0.021	28.860	0.026	0.026	0.000	0.000	0.000	0.000
216	B	299	HOH	0	0.065	0.051	27.058	-0.035	-0.035	0.000	0.000	0.000	0.000
217	B	300	HOH	0	-0.003	-0.006	37.305	-0.019	-0.019	0.000	0.000	0.000	0.000
218	B	301	HOH	0	-0.045	-0.038	19.588	0.091	0.091	0.000	0.000	0.000	0.000
219	B	302	HOH	0	0.015	0.013	26.460	-0.039	-0.039	0.000	0.000	0.000	0.000
220	B	303	HOH	0	0.009	0.004	34.740	0.006	0.006	0.000	0.000	0.000	0.000
221	B	304	HOH	0	0.040	0.024	7.305	-0.466	-0.466	0.000	0.000	0.000	0.000
222	B	305	HOH	0	-0.006	-0.003	24.845	0.041	0.041	0.000	0.000	0.000	0.000
223	B	306	HOH	0	-0.038	-0.026	19.170	0.063	0.063	0.000	0.000	0.000	0.000
224	B	307	HOH	0	0.036	0.027	24.684	-0.049	-0.049	0.000	0.000	0.000	0.000
225	B	308	HOH	0	-0.001	-0.003	25.859	0.003	0.003	0.000	0.000	0.000	0.000
226	B	309	HOH	0	-0.026	-0.020	27.321	0.022	0.022	0.000	0.000	0.000	0.000
227	B	310	HOH	0	0.013	0.008	12.155	0.119	0.119	0.000	0.000	0.000	0.000
228	B	311	HOH	0	0.030	0.023	17.648	-0.065	-0.065	0.000	0.000	0.000	0.000
229	B	312	HOH	0	0.004	0.000	15.369	0.066	0.066	0.000	0.000	0.000	0.000
230	B	313	HOH	0	0.019	0.005	13.545	-0.252	-0.252	0.000	0.000	0.000	0.000
231	B	314	HOH	0	0.001	-0.009	27.745	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:GLU )