FMO DATABASE

FMODB ID: Q111Y

Calculation Name: 5RVE-A-Xray89

Preferred Name:

Target Type:

Ligand Name: {[(2s)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid

ligand 3-letter code: W8A

PDB ID: 5RVE

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	204
LigandCharge	W8A=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1799806.936165
FMO2-HF: Nuclear repulsion	1733427.588769
FMO2-HF: Total energy	-66379.347397
FMO2-MP2: Total energy	-66572.892046

3D Structure

Snapshot

Ligand structure

W8A

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.
-152.380	-151.360	76.790	-29.273	-48.539	-0.173

Interactive mode: IFIE and PIEDA for fragment #204(A:201:W8A )

Summations of interaction energy for fragment #204(A:201:W8A )

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.
-152.38	-151.36	76.79	-29.273	-48.539	0.173

Interaction energy analysis for fragmet #204(A:201:W8A )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.828 / q_NPA : -0.872

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	-0.007	23.953	0.076	0.076	0.000	0.000	0.000	0.000
2	A	4	ASN	0	-0.016	-0.018	18.641	0.292	0.292	0.000	0.000	0.000	0.000
3	A	5	SER	0	0.028	0.006	17.797	-0.166	-0.166	0.000	0.000	0.000	0.000
4	A	6	PHE	0	-0.039	0.006	12.161	0.380	0.380	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.030	0.009	15.250	-0.479	-0.479	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.003	-0.009	14.828	1.345	1.345	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.051	-0.036	10.473	1.620	1.620	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.010	0.007	13.301	-1.917	-1.917	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.801	0.891	14.209	-14.676	-14.676	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.053	-0.019	11.518	-0.166	-0.166	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.025	0.000	16.059	-0.787	-0.787	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.875	-0.915	18.695	13.936	13.936	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.004	-0.005	17.030	-0.388	-0.388	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.007	0.016	12.564	0.914	0.914	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.030	0.022	13.461	-1.107	-1.107	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.029	0.015	7.478	2.470	2.470	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.826	0.898	8.617	-27.919	-27.919	0.000	0.000	0.000	0.000
18	A	20	ASN	0	0.017	0.014	6.681	9.484	9.484	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.043	-0.033	6.586	-6.504	-6.504	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.811	-0.901	3.828	31.866	32.136	0.000	-0.040	-0.230	0.000
21	A	23	ILE	0	0.037	0.004	2.583	-4.154	-2.791	0.303	-0.391	-1.276	0.001
22	A	24	VAL	0	0.032	0.023	4.664	-2.266	-2.163	-0.001	-0.008	-0.095	0.000
23	A	25	GLU	-1	-0.833	-0.900	6.712	17.436	17.436	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.774	-0.854	7.582	21.794	21.794	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.023	-0.023	8.502	-1.603	-1.603	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.816	0.898	10.368	-19.483	-19.483	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.818	0.906	12.137	-21.180	-21.180	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.047	-0.028	13.195	-0.895	-0.895	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.870	0.959	14.067	-16.053	-16.053	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.007	0.023	12.103	-0.694	-0.694	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.028	-0.010	15.428	-0.344	-0.344	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.021	-0.017	13.336	-0.423	-0.423	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.009	0.010	8.780	0.910	0.910	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.008	0.000	7.360	-1.284	-1.284	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.003	-0.020	7.109	5.077	5.077	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.025	0.007	3.631	-1.434	-1.235	0.006	-0.046	-0.159	0.000
37	A	39	ALA	0	0.035	0.029	5.675	0.243	0.243	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.008	-0.027	9.197	-0.853	-0.853	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.038	0.018	11.628	-0.389	-0.389	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.004	0.003	15.112	-0.650	-0.650	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.005	0.010	13.406	-0.325	-0.325	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.976	1.005	13.811	-15.330	-15.330	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.026	0.015	9.878	3.017	3.017	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.039	0.030	9.983	-0.424	-0.424	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.025	0.001	6.557	-1.216	-1.216	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.041	0.033	2.331	0.871	1.276	1.219	-0.433	-1.191	0.001
47	A	49	VAL	0	0.014	0.023	2.373	-11.509	-10.105	6.607	-1.610	-6.401	0.012
48	A	50	ALA	0	0.059	0.034	3.617	-4.916	-4.442	0.013	-0.004	-0.483	0.000
49	A	51	GLY	0	-0.020	-0.001	5.992	-2.563	-2.563	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.006	-0.003	3.181	-2.427	-2.116	0.047	-0.080	-0.278	0.000
51	A	53	LEU	0	0.030	0.003	5.115	-1.843	-1.737	-0.001	-0.004	-0.101	0.000
52	A	54	ASN	0	0.057	0.006	7.394	-2.125	-2.125	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.957	0.987	8.442	-18.566	-18.566	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.032	-0.007	8.767	-1.138	-1.138	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.043	-0.011	10.590	-0.904	-0.904	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.042	-0.029	13.203	-0.720	-0.720	0.000	0.000	0.000	0.000
57	A	59	ASN	0	0.000	0.002	13.696	-0.084	-0.084	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.029	0.024	15.114	-0.278	-0.278	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.017	0.019	11.024	0.241	0.241	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.048	-0.030	13.992	0.985	0.985	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.016	0.018	15.798	-0.354	-0.354	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.723	-0.837	17.751	14.143	14.143	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.002	-0.005	15.929	0.121	0.121	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.860	-0.923	18.219	13.516	13.516	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.893	-0.915	20.463	10.735	10.735	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.044	0.010	19.185	-0.248	-0.248	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.039	-0.024	17.790	-0.258	-0.258	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.032	-0.003	21.640	-0.323	-0.323	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.043	-0.008	24.894	-0.530	-0.530	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.092	-0.055	22.569	-0.547	-0.547	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.018	0.027	23.323	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.068	-0.041	19.242	0.434	0.434	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.006	0.000	14.255	-0.322	-0.322	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.982	0.985	17.900	-12.623	-12.623	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.029	0.004	13.089	0.687	0.687	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.007	0.015	13.593	-0.765	-0.765	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.026	-0.005	14.801	-0.296	-0.296	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.015	-0.039	13.727	1.058	1.058	0.000	0.000	0.000	0.000
79	A	81	CYS	0	-0.044	0.005	14.833	-0.773	-0.773	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.010	0.010	15.309	1.056	1.056	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.002	0.007	16.112	-0.773	-0.773	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.029	0.013	17.602	0.456	0.456	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.008	0.009	14.777	0.858	0.858	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.032	-0.033	14.713	0.211	0.211	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.021	-0.024	14.017	0.008	0.008	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.020	-0.021	9.598	0.076	0.076	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.007	-0.002	13.096	0.657	0.657	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.849	0.945	15.002	-13.194	-13.194	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.025	0.009	17.056	-1.034	-1.034	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.009	0.000	11.990	1.565	1.565	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.037	0.002	12.467	-1.022	-1.022	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.051	0.005	10.717	3.241	3.241	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.018	0.003	9.230	-1.643	-1.643	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.028	0.013	8.968	2.100	2.100	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.046	0.026	8.695	-1.245	-1.245	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.007	0.005	9.622	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.015	-0.003	9.206	2.392	2.392	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.058	0.016	9.988	-1.922	-1.922	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.061	-0.037	9.492	-2.801	-2.801	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.805	0.905	12.128	-20.592	-20.592	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.010	0.006	14.693	-1.012	-1.012	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.783	-0.841	12.883	18.668	18.668	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.829	-0.919	14.847	16.175	16.175	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.052	0.011	11.061	0.727	0.727	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.010	0.004	13.985	1.028	1.028	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.046	-0.026	14.613	0.030	0.030	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.021	-0.012	8.351	0.479	0.479	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.893	0.936	12.272	-15.563	-15.563	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.019	0.001	14.750	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.025	0.012	11.058	-0.180	-0.180	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.027	-0.003	7.206	0.676	0.676	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.815	-0.866	12.507	14.530	14.530	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.065	-0.022	13.755	-1.506	-1.506	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.047	0.000	8.377	-0.313	-0.313	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.021	-0.004	14.688	-0.408	-0.408	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.042	0.005	17.929	-1.160	-1.160	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.040	-0.029	16.514	-0.455	-0.455	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.879	-0.935	18.202	13.352	13.352	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.006	-0.010	16.113	0.326	0.326	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.040	0.022	12.521	-0.333	-0.333	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.017	0.013	8.354	0.303	0.303	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.016	-0.010	7.730	-1.248	-1.248	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.002	0.020	2.372	1.020	2.369	0.986	-0.603	-1.731	0.000
124	A	126	LEU	0	0.023	0.007	3.341	-9.719	-8.728	0.023	-0.205	-0.809	0.000
125	A	127	LEU	0	0.000	0.007	2.711	-0.263	1.293	0.543	-0.869	-1.229	-0.012
126	A	128	SER	0	0.004	-0.032	5.284	-0.640	-0.552	-0.001	-0.003	-0.084	0.000
127	A	129	ALA	0	0.011	0.032	2.609	-2.513	-1.650	0.821	-0.388	-1.296	0.002
128	A	130	GLY	0	0.088	0.032	3.049	0.901	2.500	3.041	-2.103	-2.538	-0.001
129	A	131	ILE	0	-0.002	-0.019	3.666	-7.139	-9.335	0.085	2.757	-0.646	0.001
130	A	132	PHE	0	-0.071	-0.005	4.938	-5.368	-5.368	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.023	0.018	6.687	-3.426	-3.426	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.002	0.009	7.488	-2.444	-2.444	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.789	-0.902	7.663	32.351	32.351	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.000	-0.011	5.324	-0.828	-0.718	-0.001	-0.010	-0.098	0.000
135	A	137	ILE	0	0.025	0.010	7.354	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.029	0.020	10.743	-1.478	-1.478	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.009	-0.024	6.225	-1.562	-1.562	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.006	0.001	8.732	-0.924	-0.924	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.843	0.917	9.945	-20.776	-20.776	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.002	0.004	11.497	-1.457	-1.457	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.018	0.009	9.731	-1.964	-1.964	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.021	0.019	11.856	-1.421	-1.421	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.804	-0.895	14.850	16.368	16.368	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.131	-0.073	14.508	-1.621	-1.621	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.047	-0.010	12.527	-0.869	-0.869	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.910	0.960	15.862	-14.532	-14.532	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.034	0.006	17.363	-0.323	-0.323	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.023	0.000	17.145	0.839	0.839	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.015	0.001	11.029	0.191	0.191	0.000	0.000	0.000	0.000
150	A	152	TYR	0	0.014	0.019	11.909	-0.474	-0.474	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.017	-0.007	7.172	1.059	1.059	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.021	-0.015	5.264	-2.614	-2.614	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.009	0.004	2.726	6.355	9.900	1.783	-2.044	-3.284	0.024
154	A	156	PHE	0	-0.039	-0.027	1.878	-34.162	-33.966	19.543	-7.354	-12.385	0.040
155	A	157	ASP	-1	-0.820	-0.918	1.838	19.319	16.549	9.466	-2.975	-3.721	0.038
156	A	158	LYS	1	0.875	0.918	3.856	-26.468	-26.170	0.005	-0.065	-0.239	0.001
157	A	159	ASN	0	-0.051	-0.029	7.066	-1.682	-1.682	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.000	-0.003	2.533	-7.731	-5.998	1.192	-1.152	-1.773	0.017
159	A	161	TYR	0	-0.007	-0.006	5.277	-4.826	-4.826	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.779	-0.865	6.577	23.084	23.084	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.939	0.985	8.698	-31.273	-31.273	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.038	-0.013	5.588	-2.011	-2.011	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.009	0.010	9.568	-2.251	-2.251	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.042	-0.028	12.166	-2.295	-2.295	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.104	-0.071	12.170	-1.362	-1.362	0.000	0.000	0.000	0.000
166	A	168	PHE	0	0.000	0.006	13.499	-0.235	-0.235	0.000	0.000	0.000	0.000
167	A	169	LEU	-1	-0.834	-0.879	15.166	16.126	16.126	0.000	0.000	0.000	0.000
168	A	308	HOH	0	-0.042	-0.028	6.170	1.603	1.624	0.000	-0.001	-0.020	0.000
169	A	315	HOH	0	-0.008	-0.021	20.003	0.126	0.126	0.000	0.000	0.000	0.000
170	A	336	HOH	0	-0.078	-0.065	21.800	0.091	0.091	0.000	0.000	0.000	0.000
171	A	338	HOH	0	-0.053	-0.038	12.123	-0.226	-0.226	0.000	0.000	0.000	0.000
172	A	344	HOH	0	-0.021	-0.023	22.099	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	350	HOH	0	-0.039	-0.035	18.051	-0.214	-0.214	0.000	0.000	0.000	0.000
174	A	357	HOH	0	-0.007	-0.011	7.435	1.087	1.087	0.000	0.000	0.000	0.000
175	A	365	HOH	0	-0.014	-0.035	15.550	0.419	0.419	0.000	0.000	0.000	0.000
176	A	368	HOH	0	-0.032	-0.038	10.650	0.039	0.039	0.000	0.000	0.000	0.000
177	A	376	HOH	0	-0.059	-0.039	22.307	-0.149	-0.149	0.000	0.000	0.000	0.000
178	A	377	HOH	0	-0.033	-0.045	1.601	-20.687	-30.996	20.137	-6.777	-3.051	0.040
179	A	378	HOH	0	0.015	0.003	16.954	-0.089	-0.089	0.000	0.000	0.000	0.000
180	A	382	HOH	0	-0.028	-0.017	17.526	0.209	0.209	0.000	0.000	0.000	0.000
181	A	384	HOH	0	-0.041	-0.025	8.032	-0.420	-0.420	0.000	0.000	0.000	0.000
182	A	385	HOH	0	-0.015	-0.009	9.789	0.004	0.004	0.000	0.000	0.000	0.000
183	A	386	HOH	0	-0.007	-0.016	17.810	-0.324	-0.324	0.000	0.000	0.000	0.000
184	A	389	HOH	0	-0.018	-0.004	9.490	-0.567	-0.567	0.000	0.000	0.000	0.000
185	A	390	HOH	0	0.026	0.002	5.292	1.571	1.571	0.000	0.000	0.000	0.000
186	A	401	HOH	0	-0.017	-0.025	14.605	-0.338	-0.338	0.000	0.000	0.000	0.000
187	A	403	HOH	0	-0.020	-0.038	23.177	0.206	0.206	0.000	0.000	0.000	0.000
188	A	404	HOH	0	0.021	0.012	11.454	1.000	1.000	0.000	0.000	0.000	0.000
189	A	407	HOH	0	-0.009	-0.012	4.572	-1.385	-1.328	0.000	-0.012	-0.045	0.000
190	A	409	HOH	0	-0.079	-0.067	18.901	-0.328	-0.328	0.000	0.000	0.000	0.000
191	A	411	HOH	0	-0.020	-0.021	18.017	-0.391	-0.391	0.000	0.000	0.000	0.000
192	A	417	HOH	0	0.002	-0.002	18.004	0.223	0.223	0.000	0.000	0.000	0.000
193	A	421	HOH	0	-0.029	-0.019	19.787	0.129	0.129	0.000	0.000	0.000	0.000
194	A	425	HOH	0	-0.039	-0.030	9.232	-0.434	-0.434	0.000	0.000	0.000	0.000
195	A	428	HOH	0	0.011	-0.015	10.921	0.489	0.489	0.000	0.000	0.000	0.000
196	A	429	HOH	0	0.030	0.012	17.722	0.089	0.089	0.000	0.000	0.000	0.000
197	A	431	HOH	0	-0.017	-0.017	12.768	-0.406	-0.406	0.000	0.000	0.000	0.000
198	A	432	HOH	0	-0.059	-0.057	12.675	-0.154	-0.154	0.000	0.000	0.000	0.000
199	A	434	HOH	0	0.032	0.018	21.891	0.266	0.266	0.000	0.000	0.000	0.000
200	A	436	HOH	0	-0.031	-0.027	2.636	-2.262	-1.281	1.597	-1.042	-1.537	-0.013
201	A	463	HOH	0	0.001	-0.018	1.840	-12.335	-14.514	8.274	-3.176	-2.920	0.030
202	A	465	HOH	0	-0.003	-0.004	19.386	-0.259	-0.259	0.000	0.000	0.000	0.000
203	A	466	HOH	0	-0.012	0.002	2.522	1.336	1.788	1.103	-0.635	-0.919	-0.008

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Interactive mode: IFIE and PIEDA for fragment #204(A:201:W8A )