FMO DATABASE

FMODB ID: LJJJ9

Calculation Name: 5RTV-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 3-hydroxy-2-methylbenzoic acid

ligand 3-letter code: PF0

PDB ID: 5RTV

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	208
LigandCharge	PF0=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1791915.955549
FMO2-HF: Nuclear repulsion	1725816.097992
FMO2-HF: Total energy	-66099.857557
FMO2-MP2: Total energy	-66293.526067

3D Structure

Snapshot

Ligand structure

PF0

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.
-121.413	-114.826	37.841	-15.609	-28.821	-0.173

Interactive mode: IFIE and PIEDA for fragment #208(A:201:PF0 )

Summations of interaction energy for fragment #208(A:201:PF0 )

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.
-121.413	-114.826	37.841	-15.609	-28.821	0.173

Interaction energy analysis for fragmet #208(A:201:PF0 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.827 / q_NPA : -0.905

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	0.009	-0.008	24.208	0.056	0.056	0.000	0.000	0.000	0.000
2	A	4	ASN	0	-0.012	-0.015	19.202	0.302	0.302	0.000	0.000	0.000	0.000
3	A	5	SER	0	0.025	0.003	19.631	-0.249	-0.249	0.000	0.000	0.000	0.000
4	A	6	PHE	0	-0.041	0.006	13.502	0.502	0.502	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.024	0.007	15.986	-0.623	-0.623	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.002	-0.010	15.052	1.437	1.437	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.048	-0.033	10.380	1.600	1.600	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.000	0.012	13.330	-1.796	-1.796	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.803	0.893	14.129	-14.356	-14.356	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.043	-0.010	10.724	-0.250	-0.250	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.029	0.005	15.384	-0.816	-0.816	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.865	-0.895	17.918	13.755	13.755	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.004	-0.007	16.997	-0.382	-0.382	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.008	0.018	11.933	1.005	1.005	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.035	0.023	13.241	-1.177	-1.177	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.027	0.011	6.716	2.444	2.444	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.828	0.901	8.598	-28.508	-28.508	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.054	-0.027	6.360	1.193	1.193	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.012	-0.018	6.287	-5.555	-5.555	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.816	-0.901	5.726	47.464	47.464	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.036	-0.002	5.893	-5.490	-5.490	0.000	0.000	0.000	0.000
22	A	24	VAL	0	0.029	0.017	7.722	-5.014	-5.014	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.837	-0.904	10.218	19.932	19.932	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.770	-0.851	10.307	22.142	22.142	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.017	-0.016	11.759	-2.294	-2.294	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.821	0.898	13.598	-23.441	-23.441	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.816	0.910	14.147	-22.956	-22.956	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.045	-0.031	15.203	-1.109	-1.109	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.867	0.959	17.083	-17.615	-17.615	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.009	0.021	14.360	-0.878	-0.878	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.022	-0.011	17.672	-0.245	-0.245	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.018	-0.015	15.556	-0.411	-0.411	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.014	0.014	10.978	0.881	0.881	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.004	-0.003	9.933	-1.372	-1.372	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.006	-0.018	9.603	5.847	5.847	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.004	0.024	6.943	-1.753	-1.753	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.013	0.016	8.978	0.569	0.569	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.029	-0.002	12.226	-1.087	-1.087	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.040	0.010	14.448	-0.141	-0.141	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.003	0.000	17.906	-0.625	-0.625	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.004	0.010	16.225	-0.272	-0.272	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.976	1.005	16.734	-15.835	-15.835	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.025	0.023	13.008	2.952	2.952	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.050	0.037	13.448	-0.078	-0.078	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.028	0.005	10.139	-0.913	-0.913	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.039	0.028	5.683	0.350	0.350	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.085	0.040	3.544	-3.498	-2.760	0.022	-0.213	-0.548	0.001
48	A	50	ALA	0	0.025	0.023	5.902	-4.506	-4.506	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.016	0.003	9.321	-2.733	-2.733	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.004	0.003	7.579	-2.860	-2.860	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.018	-0.003	8.786	-2.668	-2.668	0.000	0.000	0.000	0.000
52	A	54	ASN	0	0.053	0.004	11.019	-2.849	-2.849	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.960	0.989	13.042	-22.236	-22.236	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.030	-0.002	12.968	-1.581	-1.581	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.055	-0.016	14.870	-1.378	-1.378	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.040	-0.027	17.480	-0.968	-0.968	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.003	0.002	17.909	-0.146	-0.146	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.027	0.022	19.192	-0.432	-0.432	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.009	0.015	13.519	0.196	0.196	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.053	-0.029	17.244	0.997	0.997	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.025	0.023	19.021	-0.473	-0.473	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.730	-0.843	20.303	15.034	15.034	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.005	-0.009	18.419	0.039	0.039	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.814	-0.895	20.777	14.190	14.190	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.828	-0.865	23.328	11.089	11.089	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.012	-0.012	22.304	-0.277	-0.277	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.042	-0.027	20.827	-0.332	-0.332	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.032	-0.002	24.549	-0.379	-0.379	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.041	-0.008	27.745	-0.574	-0.574	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.078	-0.044	25.628	-0.609	-0.609	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.022	0.024	26.236	-0.089	-0.089	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.044	-0.023	21.887	0.472	0.472	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.005	0.005	17.166	-0.358	-0.358	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.964	0.976	20.266	-12.660	-12.660	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.031	0.006	15.088	0.704	0.704	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.020	0.023	15.433	-0.780	-0.780	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.033	-0.011	16.387	-0.277	-0.277	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.011	-0.037	16.062	1.081	1.081	0.000	0.000	0.000	0.000
79	A	81	CYS	0	-0.035	0.008	17.609	-0.791	-0.791	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.011	0.010	18.268	1.136	1.136	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.002	0.008	18.829	-0.834	-0.834	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.026	0.011	19.903	0.513	0.513	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.009	0.009	17.269	0.971	0.971	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.034	-0.035	17.619	0.460	0.460	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.021	-0.024	17.874	-0.081	-0.081	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.015	-0.018	12.839	0.194	0.194	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.007	-0.002	15.794	0.705	0.705	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.844	0.942	17.822	-13.811	-13.811	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.033	0.013	19.312	-1.126	-1.126	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.011	-0.002	14.249	1.779	1.779	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.033	0.005	14.789	-1.178	-1.178	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.050	0.004	13.730	3.362	3.362	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.011	-0.001	11.611	-1.802	-1.802	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.045	0.005	11.619	2.136	2.136	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.058	0.030	10.287	-1.255	-1.255	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.013	0.001	11.325	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.027	-0.011	10.911	1.996	1.996	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.056	0.021	10.067	-1.715	-1.715	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.054	-0.025	8.908	-2.542	-2.542	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.807	0.905	12.811	-20.068	-20.068	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.004	0.005	15.168	-0.892	-0.892	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.795	-0.848	15.046	18.272	18.272	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.817	-0.913	15.567	15.414	15.414	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.052	0.014	10.553	0.722	0.722	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.002	-0.001	14.045	1.060	1.060	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.048	-0.027	15.782	0.031	0.031	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.027	-0.016	8.826	0.564	0.564	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.889	0.937	12.947	-15.043	-15.043	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.022	-0.017	15.324	0.132	0.132	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.030	0.015	12.434	-0.108	-0.108	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.022	-0.005	7.357	0.842	0.842	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.819	-0.865	13.646	14.277	14.277	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.068	-0.025	15.560	-1.396	-1.396	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.047	-0.001	9.703	-0.170	-0.170	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.017	-0.001	16.067	-0.359	-0.359	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.042	0.005	19.421	-1.135	-1.135	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.042	-0.028	18.179	-0.347	-0.347	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.876	-0.934	19.450	13.480	13.480	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.006	-0.011	17.175	0.264	0.264	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.036	0.026	14.028	-0.200	-0.200	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.020	0.011	9.680	0.203	0.203	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.015	-0.010	9.224	-0.975	-0.975	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.002	0.021	4.161	2.022	2.363	0.000	-0.020	-0.321	0.000
124	A	126	LEU	0	0.019	0.005	2.906	-9.224	-8.240	0.386	-0.251	-1.118	0.000
125	A	127	LEU	0	0.001	0.012	3.849	2.837	3.128	0.004	-0.096	-0.199	-0.001
126	A	128	SER	0	0.022	-0.018	6.340	-0.819	-0.819	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.027	0.010	2.426	-3.381	-2.575	1.642	-0.781	-1.667	0.006
128	A	130	GLY	0	0.044	0.025	2.189	-3.628	-2.675	6.132	-2.930	-4.155	0.025
129	A	131	ILE	0	-0.015	-0.032	3.421	-6.943	-8.767	0.203	2.624	-1.003	0.004
130	A	132	PHE	0	-0.064	-0.015	6.665	-4.774	-4.774	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.044	0.027	6.535	-3.006	-3.006	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.012	-0.002	6.886	-2.138	-2.138	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.789	-0.901	5.080	28.873	28.905	-0.001	-0.002	-0.029	0.000
134	A	136	PRO	0	0.001	-0.013	2.712	-2.287	-0.463	0.462	-0.703	-1.582	0.006
135	A	137	ILE	0	0.002	-0.003	4.707	-0.481	-0.354	-0.001	-0.011	-0.114	0.000
136	A	138	HIS	0	0.042	0.026	8.136	-1.220	-1.220	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.007	-0.022	5.488	-1.348	-1.348	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.008	0.002	7.208	-0.706	-0.706	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.841	0.914	8.535	-19.379	-19.379	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.012	0.013	11.098	-1.260	-1.260	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.029	0.005	9.714	-1.690	-1.690	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.017	0.017	11.797	-1.236	-1.236	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.806	-0.897	14.289	15.620	15.620	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.127	-0.070	14.928	-1.507	-1.507	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.045	-0.009	13.286	-0.776	-0.776	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.912	0.961	16.527	-14.331	-14.331	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.035	0.006	18.319	-0.340	-0.340	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.018	0.000	17.456	0.730	0.730	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.012	0.000	11.287	0.345	0.345	0.000	0.000	0.000	0.000
150	A	152	TYR	0	0.022	0.024	12.077	-0.642	-0.642	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.013	-0.012	6.962	1.574	1.574	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.014	-0.011	6.063	-2.692	-2.692	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.001	0.012	2.409	9.210	12.366	2.261	-2.132	-3.285	0.023
154	A	156	PHE	0	0.005	0.005	1.931	-30.338	-29.973	7.995	-2.907	-5.453	0.049
155	A	157	ASP	-1	-0.866	-0.933	3.037	22.079	24.542	0.501	-1.216	-1.748	0.009
156	A	158	LYS	1	0.850	0.903	4.739	-25.490	-25.324	0.001	-0.028	-0.140	0.000
157	A	159	ASN	0	0.031	0.006	7.896	-2.842	-2.842	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.046	-0.021	2.726	-4.629	-3.457	2.866	-0.729	-3.309	0.008
159	A	161	TYR	0	0.008	0.006	6.836	-2.671	-2.671	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.761	-0.856	7.588	22.104	22.104	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.932	0.984	7.410	-26.436	-26.436	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.034	-0.009	4.451	-1.521	-1.407	-0.001	-0.006	-0.108	0.000
163	A	165	VAL	0	0.013	0.011	9.100	-1.675	-1.675	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.052	-0.035	11.998	-1.915	-1.915	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.105	-0.071	11.623	-1.092	-1.092	0.000	0.000	0.000	0.000
166	A	168	PHE	0	0.003	0.008	12.105	-0.142	-0.142	0.000	0.000	0.000	0.000
167	A	169	LEU	-1	-0.834	-0.878	14.097	15.266	15.266	0.000	0.000	0.000	0.000
168	A	306	HOH	0	-0.065	-0.051	29.599	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	310	HOH	0	0.029	0.028	21.126	0.298	0.298	0.000	0.000	0.000	0.000
170	A	313	HOH	0	-0.040	-0.025	3.229	-0.612	0.137	0.037	-0.437	-0.350	-0.003
171	A	318	HOH	0	-0.008	-0.021	20.802	0.119	0.119	0.000	0.000	0.000	0.000
172	A	333	HOH	0	-0.074	-0.060	24.342	0.085	0.085	0.000	0.000	0.000	0.000
173	A	342	HOH	0	-0.021	-0.004	12.207	-0.544	-0.544	0.000	0.000	0.000	0.000
174	A	344	HOH	0	-0.050	-0.036	15.735	-0.303	-0.303	0.000	0.000	0.000	0.000
175	A	345	HOH	0	-0.048	-0.038	19.431	-0.235	-0.235	0.000	0.000	0.000	0.000
176	A	349	HOH	0	0.008	-0.005	18.611	-0.257	-0.257	0.000	0.000	0.000	0.000
177	A	350	HOH	0	-0.021	-0.023	24.165	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	352	HOH	0	-0.029	-0.037	12.960	0.052	0.052	0.000	0.000	0.000	0.000
179	A	355	HOH	0	-0.013	-0.036	17.861	0.448	0.448	0.000	0.000	0.000	0.000
180	A	365	HOH	0	-0.013	-0.011	10.057	0.942	0.942	0.000	0.000	0.000	0.000
181	A	370	HOH	0	-0.028	-0.018	16.989	0.203	0.203	0.000	0.000	0.000	0.000
182	A	375	HOH	0	-0.060	-0.038	25.016	-0.160	-0.160	0.000	0.000	0.000	0.000
183	A	376	HOH	0	0.014	0.002	19.455	-0.076	-0.076	0.000	0.000	0.000	0.000
184	A	382	HOH	0	-0.017	-0.010	13.584	0.138	0.138	0.000	0.000	0.000	0.000
185	A	384	HOH	0	-0.019	-0.027	16.310	-0.325	-0.325	0.000	0.000	0.000	0.000
186	A	388	HOH	0	-0.004	-0.004	23.747	0.198	0.198	0.000	0.000	0.000	0.000
187	A	393	HOH	0	0.012	-0.006	7.805	0.975	0.975	0.000	0.000	0.000	0.000
188	A	397	HOH	0	-0.008	-0.016	19.400	-0.346	-0.346	0.000	0.000	0.000	0.000
189	A	399	HOH	0	0.024	0.014	11.657	1.031	1.031	0.000	0.000	0.000	0.000
190	A	401	HOH	0	-0.039	-0.051	1.711	-22.333	-28.203	15.332	-5.771	-3.692	0.046
191	A	403	HOH	0	-0.080	-0.067	17.993	-0.289	-0.289	0.000	0.000	0.000	0.000
192	A	405	HOH	0	-0.021	-0.021	18.060	-0.366	-0.366	0.000	0.000	0.000	0.000
193	A	406	HOH	0	-0.023	-0.040	22.840	0.196	0.196	0.000	0.000	0.000	0.000
194	A	410	HOH	0	0.004	-0.001	20.437	0.229	0.229	0.000	0.000	0.000	0.000
195	A	413	HOH	0	0.016	-0.014	13.370	0.479	0.479	0.000	0.000	0.000	0.000
196	A	418	HOH	0	-0.030	-0.019	20.122	0.107	0.107	0.000	0.000	0.000	0.000
197	A	422	HOH	0	-0.019	-0.017	10.511	-0.323	-0.323	0.000	0.000	0.000	0.000
198	A	425	HOH	0	0.025	0.011	20.616	0.055	0.055	0.000	0.000	0.000	0.000
199	A	426	HOH	0	-0.009	-0.010	13.340	-0.689	-0.689	0.000	0.000	0.000	0.000
200	A	428	HOH	0	-0.007	-0.012	20.187	0.128	0.128	0.000	0.000	0.000	0.000
201	A	431	HOH	0	-0.058	-0.040	10.675	-0.227	-0.227	0.000	0.000	0.000	0.000
202	A	432	HOH	0	-0.060	-0.055	15.210	-0.108	-0.108	0.000	0.000	0.000	0.000
203	A	433	HOH	0	-0.027	-0.020	6.692	-1.079	-1.079	0.000	0.000	0.000	0.000
204	A	438	HOH	0	0.005	0.001	7.630	2.240	2.240	0.000	0.000	0.000	0.000
205	A	453	HOH	0	-0.035	-0.026	22.286	0.148	0.148	0.000	0.000	0.000	0.000
206	A	454	HOH	0	-0.001	-0.003	19.576	-0.232	-0.232	0.000	0.000	0.000	0.000
207	A	488	HOH	0	-0.033	-0.028	15.430	-0.019	-0.019	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #208(A:201:PF0 )