FMO DATABASE

FMODB ID: J3339

Calculation Name: 5RV1-A-Xray89

Preferred Name:

Target Type:

Ligand Name: trifluoroacetic acid

ligand 3-letter code: TFA

PDB ID: 5RV1

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	210
LigandCharge	TFA=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1797377.162929
FMO2-HF: Nuclear repulsion	1731133.075411
FMO2-HF: Total energy	-66244.087517
FMO2-MP2: Total energy	-66437.705284

3D Structure

Snapshot

Ligand structure

TFA

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.
-144.393	-164.396	72.185	-28.814	-23.366	-0.249

Interactive mode: IFIE and PIEDA for fragment #210(A:201:TFA )

Summations of interaction energy for fragment #210(A:201:TFA )

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.
-144.393	-164.396	72.185	-28.814	-23.366	0.249

Interaction energy analysis for fragmet #210(A:201:TFA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.750 / q_NPA : -0.827

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	0.005	-0.010	24.100	0.058	0.058	0.000	0.000	0.000	0.000
2	A	4	ASN	0	-0.012	-0.013	19.040	0.208	0.208	0.000	0.000	0.000	0.000
3	A	5	SER	0	0.028	0.002	19.939	-0.378	-0.378	0.000	0.000	0.000	0.000
4	A	6	PHE	0	-0.040	0.006	13.504	0.499	0.499	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.025	0.008	16.063	-0.592	-0.592	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.026	0.006	15.215	1.380	1.380	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.050	-0.022	10.265	1.657	1.657	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.006	0.015	13.302	-1.860	-1.860	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.815	0.899	14.187	-14.700	-14.700	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.064	-0.024	11.073	-0.153	-0.153	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.018	-0.006	15.765	-0.762	-0.762	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.867	-0.907	18.284	13.895	13.895	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.019	-0.015	17.414	-0.381	-0.381	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.011	0.021	12.293	0.938	0.938	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.032	0.021	13.308	-1.140	-1.140	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.016	0.008	7.315	2.533	2.533	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.835	0.907	8.536	-28.525	-28.525	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.058	-0.025	5.497	0.623	0.623	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.034	-0.027	6.478	-6.279	-6.279	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.790	-0.896	6.060	43.082	43.082	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.025	-0.006	6.416	-5.167	-5.167	0.000	0.000	0.000	0.000
22	A	24	VAL	0	0.008	0.009	8.169	-4.160	-4.160	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.830	-0.900	11.068	19.059	19.059	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.780	-0.855	10.542	22.223	22.223	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.012	-0.014	12.088	-1.974	-1.974	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.812	0.893	13.896	-21.912	-21.912	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.824	0.914	14.314	-22.305	-22.305	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.053	-0.034	15.296	-0.983	-0.983	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.875	0.963	17.181	-16.709	-16.709	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.004	0.013	14.357	-0.802	-0.802	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.035	-0.003	17.657	-0.306	-0.306	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.023	-0.017	15.417	-0.474	-0.474	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.020	0.015	11.373	0.929	0.929	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.004	-0.002	10.472	-1.297	-1.297	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.003	-0.022	10.054	4.836	4.836	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.008	0.023	7.071	-1.225	-1.225	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.032	0.033	9.119	-0.336	-0.336	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.003	-0.020	12.164	-0.802	-0.802	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.045	0.021	14.376	-0.245	-0.245	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.003	-0.003	17.859	-0.582	-0.582	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.004	0.010	16.643	-0.281	-0.281	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.979	1.008	17.067	-14.972	-14.972	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.017	0.010	14.110	2.555	2.555	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.040	0.034	14.294	-0.225	-0.225	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.056	0.019	11.304	-0.531	-0.531	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.025	0.021	7.220	0.285	0.285	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.077	0.032	5.284	-1.613	-1.613	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.022	0.027	7.881	-2.981	-2.981	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.026	-0.002	11.047	-2.135	-2.135	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.020	0.014	9.649	-2.058	-2.058	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.028	0.001	10.317	-1.925	-1.925	0.000	0.000	0.000	0.000
52	A	54	ASN	0	0.057	0.007	12.792	-2.192	-2.192	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.964	0.996	15.131	-20.710	-20.710	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.040	-0.010	14.745	-1.231	-1.231	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.055	-0.017	16.690	-1.090	-1.090	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.037	-0.022	19.206	-0.806	-0.806	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.006	-0.002	19.907	-0.144	-0.144	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.034	0.027	21.219	-0.371	-0.371	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.005	0.012	14.830	0.151	0.151	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.051	-0.028	18.573	0.864	0.864	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.027	0.024	20.643	-0.391	-0.391	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.731	-0.843	21.567	14.179	14.179	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.005	-0.008	19.599	0.067	0.067	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.811	-0.892	21.858	13.379	13.379	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.841	-0.877	24.320	10.624	10.624	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.042	0.010	22.497	-0.280	-0.280	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.040	-0.024	20.978	-0.272	-0.272	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.034	-0.007	24.924	-0.317	-0.317	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.037	-0.004	28.273	-0.518	-0.518	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.092	-0.056	25.874	-0.523	-0.523	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.013	0.023	26.356	-0.071	-0.071	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.057	-0.035	21.922	0.412	0.412	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.009	-0.001	17.425	-0.319	-0.319	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.970	0.976	20.500	-12.342	-12.342	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.037	0.013	15.204	0.632	0.632	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.015	0.017	15.776	-0.708	-0.708	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.032	-0.007	16.836	-0.225	-0.225	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.010	-0.038	16.539	0.998	0.998	0.000	0.000	0.000	0.000
79	A	81	CYS	0	-0.043	0.005	18.114	-0.756	-0.756	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.008	0.007	18.783	1.069	1.069	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.007	0.011	19.759	-0.775	-0.775	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.023	0.008	20.594	0.524	0.524	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.008	0.009	18.129	0.847	0.847	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.040	-0.041	18.582	0.393	0.393	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.020	-0.022	19.362	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.008	-0.014	14.069	0.181	0.181	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.011	-0.005	16.159	0.717	0.717	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.852	0.947	18.265	-13.334	-13.334	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.022	0.010	19.543	-1.063	-1.063	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.012	-0.003	15.131	1.629	1.629	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.032	0.004	15.276	-1.067	-1.067	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.047	0.006	14.198	3.049	3.049	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.010	-0.002	12.213	-1.619	-1.619	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.039	0.004	12.003	1.850	1.850	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.061	0.037	10.621	-1.071	-1.071	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.014	0.003	11.639	-0.230	-0.230	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.030	-0.014	10.922	2.127	2.127	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.068	0.027	11.019	-1.727	-1.727	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.058	-0.030	10.284	-2.215	-2.215	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.815	0.909	13.783	-19.328	-19.328	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.001	0.013	15.989	-0.870	-0.870	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.793	-0.848	14.959	17.721	17.721	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.817	-0.915	16.058	15.547	15.547	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.054	0.017	11.305	0.675	0.675	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.007	0.005	14.808	1.011	1.011	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.056	-0.033	16.149	0.012	0.012	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.025	-0.019	9.485	0.456	0.456	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.878	0.938	13.668	-15.199	-15.199	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.024	0.006	15.936	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.034	0.015	13.034	-0.142	-0.142	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.020	-0.005	7.827	0.723	0.723	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.864	-0.919	14.407	14.522	14.522	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.050	-0.019	16.301	-1.425	-1.425	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.039	-0.004	10.457	-0.232	-0.232	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.032	-0.008	16.710	-0.429	-0.429	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.029	0.011	20.040	-1.080	-1.080	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.040	-0.027	18.303	-0.370	-0.370	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.878	-0.934	19.501	13.363	13.363	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.011	-0.008	16.938	0.326	0.326	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.037	0.024	13.740	-0.308	-0.308	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.015	0.013	9.721	0.387	0.387	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.017	-0.007	8.952	-1.276	-1.276	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.039	0.007	4.572	2.836	3.015	-0.001	-0.017	-0.161	0.000
124	A	126	LEU	0	0.027	0.009	3.102	-9.391	-8.026	0.108	-0.635	-0.838	0.004
125	A	127	LEU	0	0.029	0.025	4.545	3.613	3.702	-0.001	-0.001	-0.087	0.000
126	A	128	SER	0	0.001	-0.034	6.939	-0.334	-0.334	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.019	0.041	2.754	-3.479	-2.305	0.683	-0.821	-1.036	0.007
128	A	130	GLY	0	0.018	0.002	3.072	-0.804	0.652	0.371	-0.739	-1.088	0.003
129	A	131	ILE	0	0.020	-0.005	3.580	-6.135	-5.597	0.078	-0.219	-0.396	0.003
130	A	132	PHE	0	-0.044	-0.003	6.180	-4.013	-4.013	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.027	0.015	7.168	-2.599	-2.599	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.018	-0.010	7.775	-2.229	-2.229	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.815	-0.912	6.912	30.700	30.700	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.010	-0.021	3.073	-1.075	-0.390	0.063	-0.326	-0.423	0.002
135	A	137	ILE	0	-0.007	-0.006	5.108	0.050	0.107	-0.001	-0.001	-0.055	0.000
136	A	138	HIS	0	0.049	0.023	8.308	-1.284	-1.284	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.011	-0.023	5.983	-1.354	-1.354	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.019	-0.004	7.253	-0.714	-0.714	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.852	0.923	8.682	-20.398	-20.398	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.017	0.013	11.513	-1.434	-1.434	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.007	0.006	9.998	-1.158	-1.158	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.023	0.002	12.077	-1.361	-1.361	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.796	-0.886	14.420	16.079	16.079	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.085	-0.034	15.322	-1.653	-1.653	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.059	-0.019	13.767	-0.934	-0.934	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.974	0.997	16.830	-14.421	-14.421	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.042	-0.001	18.526	-0.318	-0.318	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.012	0.002	17.564	0.871	0.871	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.013	0.002	11.194	0.223	0.223	0.000	0.000	0.000	0.000
150	A	152	TYR	0	0.014	0.020	11.847	-0.501	-0.501	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.014	-0.011	7.012	1.339	1.339	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.019	0.003	6.054	-2.008	-2.008	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.006	0.031	2.671	11.298	13.987	2.002	-1.857	-2.834	0.021
154	A	156	PHE	0	-0.001	-0.002	2.002	-23.809	-27.358	11.696	-3.490	-4.656	0.042
155	A	157	ASP	-1	-0.882	-0.948	1.867	21.157	18.542	7.718	-2.335	-2.768	0.027
156	A	158	LYS	1	0.865	0.923	3.850	-29.257	-29.098	0.006	-0.002	-0.163	0.001
157	A	159	ASN	0	-0.003	-0.001	7.098	-1.685	-1.685	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.012	-0.016	2.672	-5.830	-3.821	1.803	-1.644	-2.168	0.018
159	A	161	TYR	0	0.003	-0.001	5.596	-3.324	-3.324	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.791	-0.881	6.755	23.598	23.598	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.955	0.998	8.536	-29.773	-29.773	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.039	-0.007	4.306	-1.813	-1.742	-0.001	-0.005	-0.065	0.000
163	A	165	VAL	0	0.022	0.016	8.931	-2.180	-2.180	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.039	-0.028	12.049	-2.158	-2.158	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.087	-0.060	11.232	-1.139	-1.139	0.000	0.000	0.000	0.000
166	A	168	PHE	0	0.011	0.012	11.967	-0.196	-0.196	0.000	0.000	0.000	0.000
167	A	169	LEU	-1	-0.839	-0.879	13.831	15.931	15.931	0.000	0.000	0.000	0.000
168	A	303	HOH	0	-0.051	-0.039	30.168	-0.143	-0.143	0.000	0.000	0.000	0.000
169	A	321	HOH	0	-0.074	-0.061	25.465	0.086	0.086	0.000	0.000	0.000	0.000
170	A	323	HOH	0	0.001	-0.010	10.559	0.339	0.339	0.000	0.000	0.000	0.000
171	A	324	HOH	0	-0.051	-0.037	17.308	-0.247	-0.247	0.000	0.000	0.000	0.000
172	A	330	HOH	0	-0.029	-0.008	11.886	-0.512	-0.512	0.000	0.000	0.000	0.000
173	A	341	HOH	0	-0.028	-0.025	13.277	-0.562	-0.562	0.000	0.000	0.000	0.000
174	A	344	HOH	0	-0.021	-0.023	24.780	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	345	HOH	0	-0.029	-0.015	3.022	-6.032	-5.240	0.070	-0.481	-0.381	0.002
176	A	346	HOH	0	-0.053	-0.043	19.999	-0.253	-0.253	0.000	0.000	0.000	0.000
177	A	347	HOH	0	-0.030	-0.037	12.939	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	349	HOH	0	-0.013	-0.035	19.034	0.394	0.394	0.000	0.000	0.000	0.000
179	A	353	HOH	0	-0.007	-0.014	10.172	0.947	0.947	0.000	0.000	0.000	0.000
180	A	355	HOH	0	0.011	-0.005	13.093	0.959	0.959	0.000	0.000	0.000	0.000
181	A	357	HOH	0	-0.058	-0.038	25.176	-0.147	-0.147	0.000	0.000	0.000	0.000
182	A	363	HOH	0	-0.028	-0.017	17.185	0.227	0.227	0.000	0.000	0.000	0.000
183	A	366	HOH	0	-0.061	-0.046	10.904	-0.237	-0.237	0.000	0.000	0.000	0.000
184	A	372	HOH	0	-0.021	-0.028	16.077	-0.311	-0.311	0.000	0.000	0.000	0.000
185	A	375	HOH	0	0.015	0.003	20.072	-0.077	-0.077	0.000	0.000	0.000	0.000
186	A	381	HOH	0	-0.030	-0.025	3.196	-8.381	-7.363	0.048	-0.664	-0.402	0.004
187	A	383	HOH	0	0.004	-0.017	1.568	-21.547	-34.636	25.044	-8.906	-3.049	0.063
188	A	388	HOH	0	-0.008	-0.015	19.099	-0.323	-0.323	0.000	0.000	0.000	0.000
189	A	389	HOH	0	-0.012	-0.014	19.873	0.033	0.033	0.000	0.000	0.000	0.000
190	A	390	HOH	0	-0.079	-0.067	17.794	-0.306	-0.306	0.000	0.000	0.000	0.000
191	A	391	HOH	0	-0.016	-0.022	4.302	-3.659	-3.616	0.000	-0.011	-0.031	0.000
192	A	392	HOH	0	-0.030	-0.051	1.601	-17.825	-30.925	22.499	-6.659	-2.740	0.052
193	A	393	HOH	0	0.002	-0.005	7.006	0.229	0.229	0.000	0.000	0.000	0.000
194	A	394	HOH	0	0.003	-0.002	21.118	0.223	0.223	0.000	0.000	0.000	0.000
195	A	395	HOH	0	-0.027	-0.041	23.053	0.220	0.220	0.000	0.000	0.000	0.000
196	A	396	HOH	0	0.004	0.001	8.387	1.587	1.587	0.000	0.000	0.000	0.000
197	A	404	HOH	0	-0.008	-0.010	15.620	-0.558	-0.558	0.000	0.000	0.000	0.000
198	A	405	HOH	0	-0.004	-0.006	11.238	0.906	0.906	0.000	0.000	0.000	0.000
199	A	408	HOH	0	0.034	0.019	21.169	0.235	0.235	0.000	0.000	0.000	0.000
200	A	410	HOH	0	-0.059	-0.047	18.181	-0.373	-0.373	0.000	0.000	0.000	0.000
201	A	414	HOH	0	-0.015	-0.008	15.181	0.002	0.002	0.000	0.000	0.000	0.000
202	A	420	HOH	0	0.012	-0.012	13.967	0.428	0.428	0.000	0.000	0.000	0.000
203	A	423	HOH	0	-0.021	-0.013	8.107	-0.277	-0.277	0.000	0.000	0.000	0.000
204	A	424	HOH	0	-0.039	-0.030	10.483	-0.522	-0.522	0.000	0.000	0.000	0.000
205	A	425	HOH	0	0.029	0.012	20.739	0.077	0.077	0.000	0.000	0.000	0.000
206	A	426	HOH	0	-0.061	-0.058	15.047	-0.143	-0.143	0.000	0.000	0.000	0.000
207	A	436	HOH	0	-0.029	-0.028	4.477	-3.196	-3.170	0.000	-0.001	-0.025	0.000
208	A	454	HOH	0	-0.038	-0.026	23.737	0.150	0.150	0.000	0.000	0.000	0.000
209	A	478	HOH	0	-0.032	-0.027	17.767	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #210(A:201:TFA )