FMO DATABASE

FMODB ID: N111Q

Calculation Name: 5RTY-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 4-hydroxybenzamide

ligand 3-letter code: HBD

PDB ID: 5RTY

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-10-07

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	214
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1811781.205551
FMO2-HF: Nuclear repulsion	1745283.507567
FMO2-HF: Total energy	-66497.697984
FMO2-MP2: Total energy	-66692.365939

3D Structure

Snapshot

Ligand structure

HBD

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.
-70.287	-65.465	42.008	-18.454	-28.377	0.054

Interactive mode: IFIE and PIEDA for fragment #214(A:201:HBD )

Summations of interaction energy for fragment #214(A:201:HBD )

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.
-70.287	-65.465	42.008	-18.454	-28.377	-0.054

Interaction energy analysis for fragmet #214(A:201:HBD )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.053

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].
1	A	3	VAL	0	0.012	-0.006	24.574	-0.001	-0.001	0.000	0.000	0.000	0.000
2	A	4	ASN	0	-0.014	-0.017	19.364	-0.057	-0.057	0.000	0.000	0.000	0.000
3	A	5	SER	0	0.029	0.005	18.443	0.027	0.027	0.000	0.000	0.000	0.000
4	A	6	PHE	0	-0.042	0.004	12.765	-0.110	-0.110	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.028	0.011	15.983	0.115	0.115	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.012	-0.005	15.552	-0.217	-0.217	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.067	-0.043	11.323	-0.186	-0.186	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.011	0.016	15.573	0.162	0.162	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.807	0.895	16.696	0.613	0.613	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.069	-0.027	14.416	0.037	0.037	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.026	-0.001	18.831	0.061	0.061	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.864	-0.905	21.281	-0.579	-0.579	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.006	-0.010	19.537	0.013	0.013	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.011	0.020	14.759	-0.104	-0.104	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.039	0.026	15.452	0.093	0.093	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.019	0.010	10.464	-0.254	-0.254	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.834	0.902	10.760	2.672	2.672	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.062	-0.027	8.290	-0.233	-0.233	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.017	0.002	7.454	0.493	0.493	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.773	-0.878	1.879	-37.863	-39.606	13.071	-5.482	-5.846	-0.068
21	A	23	ILE	0	0.002	-0.020	2.618	0.581	1.701	0.348	-0.270	-1.198	-0.001
22	A	24	VAL	0	-0.002	0.004	2.958	2.587	3.672	0.187	-0.350	-0.922	0.002
23	A	25	GLU	-1	-0.818	-0.897	5.000	-1.546	-1.448	-0.001	-0.004	-0.093	0.000
24	A	26	GLU	-1	-0.760	-0.839	7.206	-1.621	-1.621	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.004	-0.003	8.411	0.694	0.694	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.832	0.907	7.567	2.874	2.874	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.829	0.916	11.262	2.494	2.494	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.045	-0.031	12.942	0.215	0.215	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.875	0.963	13.809	1.213	1.213	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.001	0.016	12.574	0.147	0.147	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.031	-0.004	15.804	0.057	0.057	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.015	-0.014	14.380	0.095	0.095	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.012	0.011	9.034	-0.209	-0.209	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.006	-0.005	9.984	0.297	0.297	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.004	-0.022	8.370	-0.431	-0.431	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.025	0.009	6.867	0.032	0.032	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.035	0.025	8.810	0.630	0.630	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.002	-0.016	11.977	-0.142	-0.142	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.045	0.019	14.254	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.006	-0.005	17.474	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.000	0.014	15.409	0.003	0.003	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.976	1.004	15.220	-0.913	-0.913	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.022	0.013	10.683	0.329	0.329	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.048	0.039	10.445	0.205	0.205	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.040	0.013	6.654	0.370	0.370	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.008	0.008	3.365	-1.476	-0.925	0.083	-0.262	-0.372	0.002
47	A	49	VAL	0	0.020	0.004	2.282	-1.331	0.819	3.003	-1.260	-3.893	0.010
48	A	50	ALA	0	0.032	0.024	4.266	-1.531	-1.221	0.018	-0.017	-0.310	0.001
49	A	51	GLY	0	-0.026	-0.003	6.889	-0.519	-0.519	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.016	0.017	2.681	-2.273	-1.349	3.056	-1.330	-2.650	0.013
51	A	53	LEU	0	0.031	0.005	4.735	-2.213	-1.998	0.000	-0.042	-0.173	0.000
52	A	54	ASN	0	0.053	0.004	7.185	-0.494	-0.494	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.969	1.001	6.011	-3.810	-3.810	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.032	-0.006	6.709	-0.325	-0.325	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.058	-0.018	8.578	-0.201	-0.201	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.040	-0.026	11.437	0.074	0.074	0.000	0.000	0.000	0.000
57	A	59	ASN	0	0.002	0.004	12.552	0.168	0.168	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.034	0.025	14.289	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	61	MET	0	-0.001	0.009	10.740	0.053	0.053	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.056	-0.029	14.297	0.187	0.187	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.032	0.027	15.999	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.731	-0.845	17.719	-0.145	-0.145	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.006	-0.006	16.438	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.817	-0.898	18.830	0.591	0.591	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.821	-0.859	21.328	0.097	0.097	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.011	-0.014	21.068	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.042	-0.026	20.161	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.027	-0.002	23.572	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.039	-0.006	26.435	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.086	-0.051	24.947	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.027	0.028	25.986	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.040	-0.021	22.052	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.021	-0.005	17.310	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.934	0.953	21.111	0.003	0.003	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.040	0.012	16.862	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.015	0.020	17.248	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.030	-0.010	18.444	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.017	-0.043	17.124	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	81	CYS	0	-0.033	0.010	17.540	0.031	0.031	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.009	0.007	17.446	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.008	0.013	17.139	0.063	0.063	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.022	0.008	17.950	-0.153	-0.153	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.010	0.008	14.499	0.004	0.004	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.029	-0.033	14.202	-0.118	-0.118	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.027	-0.025	11.971	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.010	-0.014	8.805	-0.188	-0.188	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.009	-0.007	12.464	-0.240	-0.240	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.849	0.944	14.889	0.601	0.601	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.034	0.016	17.183	0.113	0.113	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.013	-0.004	12.503	-0.236	-0.236	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.037	0.001	13.814	0.164	0.164	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.053	0.005	12.927	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.011	0.002	12.572	0.062	0.062	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.039	0.007	12.430	0.086	0.086	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.059	0.035	12.410	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.011	0.003	13.406	0.160	0.160	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.027	-0.013	12.004	0.038	0.038	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.068	0.027	13.417	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.059	-0.029	11.199	-0.189	-0.189	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.817	0.909	14.773	-0.876	-0.876	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.002	0.010	17.640	-0.056	-0.056	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.786	-0.842	16.513	0.489	0.489	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.817	-0.913	18.659	0.100	0.100	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.051	0.012	14.947	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.002	0.000	18.004	-0.084	-0.084	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.045	-0.025	18.595	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.031	-0.019	12.413	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.873	0.932	16.318	0.216	0.216	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.029	-0.010	18.799	-0.049	-0.049	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.026	0.011	14.737	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.025	0.000	11.010	-0.175	-0.175	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.858	-0.914	16.156	-0.293	-0.293	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.059	-0.026	17.116	0.013	0.013	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.046	0.001	11.319	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.009	0.007	17.518	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.021	0.018	20.673	0.039	0.039	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.035	-0.022	18.374	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.871	-0.929	20.003	-0.559	-0.559	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.006	-0.013	16.986	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.032	0.027	13.738	0.021	0.021	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.016	0.013	8.888	-0.041	-0.041	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.027	-0.002	8.884	0.140	0.140	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.040	0.001	4.560	-0.779	-0.712	-0.001	-0.009	-0.058	0.000
124	A	126	LEU	0	0.020	0.004	5.777	0.884	0.884	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.015	0.026	6.758	0.341	0.341	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.032	-0.012	9.189	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.008	0.017	5.778	0.175	0.175	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.041	0.031	4.423	0.728	0.841	-0.001	-0.028	-0.084	0.000
129	A	131	ILE	0	0.013	-0.008	4.860	-0.861	-0.861	0.000	0.000	0.000	0.000
130	A	132	PHE	0	-0.068	-0.023	7.148	-0.459	-0.459	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.026	0.020	9.202	-0.299	-0.299	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.000	0.005	10.646	-0.160	-0.160	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.792	-0.894	10.746	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.013	-0.021	8.156	-0.125	-0.125	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.013	-0.002	10.193	-0.210	-0.210	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.053	0.031	13.508	-0.088	-0.088	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.012	-0.024	10.262	-0.133	-0.133	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.018	-0.008	11.760	-0.105	-0.105	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.848	0.920	13.062	0.445	0.445	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.013	0.013	15.420	0.009	0.009	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.045	-0.004	13.166	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.014	0.011	15.317	0.014	0.014	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.805	-0.896	17.955	-0.373	-0.373	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.117	-0.061	18.184	0.090	0.090	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.062	-0.022	15.657	0.034	0.034	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.949	0.987	19.060	0.380	0.380	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.044	-0.003	19.490	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.014	0.003	19.002	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.015	0.006	12.880	-0.064	-0.064	0.000	0.000	0.000	0.000
150	A	152	TYR	0	0.025	0.021	12.885	0.095	0.095	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.021	-0.003	9.338	-0.347	-0.347	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.026	0.012	6.042	0.170	0.170	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.012	0.004	5.197	-1.963	-1.963	0.000	0.000	0.000	0.000
154	A	156	PHE	0	0.011	0.011	2.728	-2.645	1.437	4.336	-1.731	-6.687	0.008
155	A	157	ASP	-1	-0.854	-0.923	4.824	0.692	0.893	0.000	-0.018	-0.182	0.000
156	A	158	LYS	1	0.889	0.929	7.142	0.932	0.932	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.011	-0.008	10.615	0.096	0.096	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.002	-0.010	6.421	0.053	0.053	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.014	-0.008	9.413	0.021	0.021	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.779	-0.867	10.562	-0.838	-0.838	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.950	1.002	12.916	0.304	0.304	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.034	-0.011	8.956	0.040	0.040	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.002	0.006	13.368	0.052	0.052	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.062	-0.047	15.871	0.100	0.100	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.078	-0.057	16.114	0.073	0.073	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.004	0.002	16.523	0.021	0.021	0.000	0.000	0.000	0.000
167	A	169	LEU	-1	-0.830	-0.876	18.533	-0.444	-0.444	0.000	0.000	0.000	0.000
168	A	301	HOH	0	-0.005	-0.012	3.176	-3.632	-2.807	0.080	-0.474	-0.431	-0.004
169	A	302	HOH	0	0.030	0.014	1.941	-8.021	-8.806	6.144	-2.721	-2.638	0.025
170	A	307	HOH	0	0.029	0.028	23.825	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	311	HOH	0	-0.065	-0.051	27.219	0.010	0.010	0.000	0.000	0.000	0.000
172	A	326	HOH	0	-0.075	-0.061	22.243	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	327	HOH	0	-0.042	-0.032	24.401	0.008	0.008	0.000	0.000	0.000	0.000
174	A	343	HOH	0	-0.049	-0.036	12.157	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	345	HOH	0	-0.008	-0.010	3.798	1.184	1.248	0.000	-0.011	-0.054	0.000
176	A	348	HOH	0	-0.026	-0.025	3.903	0.685	0.747	0.000	-0.014	-0.049	0.000
177	A	350	HOH	0	0.007	-0.005	8.294	-0.183	-0.183	0.000	0.000	0.000	0.000
178	A	352	HOH	0	-0.020	-0.022	24.468	0.010	0.010	0.000	0.000	0.000	0.000
179	A	353	HOH	0	-0.026	-0.006	12.440	0.030	0.030	0.000	0.000	0.000	0.000
180	A	355	HOH	0	-0.054	-0.043	21.756	0.010	0.010	0.000	0.000	0.000	0.000
181	A	360	HOH	0	-0.014	-0.035	15.492	0.015	0.015	0.000	0.000	0.000	0.000
182	A	362	HOH	0	-0.057	-0.036	25.386	0.002	0.002	0.000	0.000	0.000	0.000
183	A	363	HOH	0	-0.009	-0.013	10.962	0.005	0.005	0.000	0.000	0.000	0.000
184	A	368	HOH	0	-0.039	-0.024	10.021	0.044	0.044	0.000	0.000	0.000	0.000
185	A	373	HOH	0	-0.027	-0.021	8.533	0.013	0.013	0.000	0.000	0.000	0.000
186	A	374	HOH	0	-0.004	-0.006	23.647	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	377	HOH	0	-0.017	-0.010	8.963	0.000	0.000	0.000	0.000	0.000	0.000
188	A	382	HOH	0	0.013	0.001	19.822	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	386	HOH	0	0.013	-0.002	4.362	-0.758	-0.697	0.000	-0.024	-0.037	0.000
190	A	394	HOH	0	-0.029	-0.018	20.377	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	395	HOH	0	-0.029	-0.037	14.190	0.061	0.061	0.000	0.000	0.000	0.000
192	A	398	HOH	0	-0.010	-0.013	8.399	-0.345	-0.345	0.000	0.000	0.000	0.000
193	A	399	HOH	0	-0.007	-0.016	18.722	0.025	0.025	0.000	0.000	0.000	0.000
194	A	400	HOH	0	0.001	-0.009	5.390	0.287	0.287	0.000	0.000	0.000	0.000
195	A	402	HOH	0	-0.019	-0.019	21.172	0.027	0.027	0.000	0.000	0.000	0.000
196	A	404	HOH	0	-0.078	-0.067	22.315	0.008	0.008	0.000	0.000	0.000	0.000
197	A	410	HOH	0	0.003	-0.002	20.594	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	412	HOH	0	-0.006	-0.008	6.320	0.145	0.145	0.000	0.000	0.000	0.000
199	A	413	HOH	0	-0.017	-0.025	15.339	0.017	0.017	0.000	0.000	0.000	0.000
200	A	419	HOH	0	-0.062	-0.059	15.896	0.031	0.031	0.000	0.000	0.000	0.000
201	A	420	HOH	0	-0.024	-0.041	25.336	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	421	HOH	0	0.013	-0.012	12.622	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	427	HOH	0	0.000	0.001	23.403	0.005	0.005	0.000	0.000	0.000	0.000
204	A	430	HOH	0	-0.020	-0.018	15.584	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	431	HOH	0	0.022	0.010	13.709	-0.114	-0.114	0.000	0.000	0.000	0.000
206	A	434	HOH	0	0.034	0.019	24.434	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	437	HOH	0	0.023	0.010	21.465	0.008	0.008	0.000	0.000	0.000	0.000
208	A	455	HOH	0	-0.019	-0.026	4.029	-0.675	-0.490	0.001	-0.075	-0.111	0.000
209	A	457	HOH	0	0.021	0.013	22.785	0.013	0.013	0.000	0.000	0.000	0.000
210	A	458	HOH	0	-0.032	-0.025	18.367	0.020	0.020	0.000	0.000	0.000	0.000
211	A	470	HOH	0	-0.015	-0.003	1.749	-12.271	-17.034	11.684	-4.332	-2.589	-0.042
212	A	472	HOH	0	0.043	0.030	25.247	0.012	0.012	0.000	0.000	0.000	0.000
213	A	488	HOH	0	-0.035	-0.028	9.851	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #214(A:201:HBD )