FMO DATABASE

FMODB ID: 1J1GZ

Calculation Name: 7KXB-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1h-purin-8-yl)sulfanyl]propyl}-n'-[2-(morpholin-4-yl)ethyl]thiourea

ligand 3-letter code: XB1

PDB ID: 7KXB

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-24

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	202
LigandCharge	XB1=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1787779.013365
FMO2-HF: Nuclear repulsion	1721292.549022
FMO2-HF: Total energy	-66486.464343
FMO2-MP2: Total energy	-66679.247351

3D Structure

Snapshot

Ligand structure

XB1

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.
-131.428	-111.160	103.985	-34.157	-90.102	0.293

Interactive mode: IFIE and PIEDA for fragment #202(A:201:XB1 )

Summations of interaction energy for fragment #202(A:201:XB1 )

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.
-131.428	-111.16	103.985	-34.157	-90.102	-0.293

Interaction energy analysis for fragmet #202(A:201:XB1 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.706 / q_NPA : 0.934

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	-0.016	-0.020	18.195	-0.030	-0.030	0.000	0.000	0.000	0.000
2	A	4	ASN	0	-0.009	-0.015	16.330	-0.311	-0.311	0.000	0.000	0.000	0.000
3	A	5	SER	0	0.049	0.034	16.591	0.236	0.236	0.000	0.000	0.000	0.000
4	A	6	PHE	0	-0.002	0.002	11.611	-0.072	-0.072	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.034	0.011	14.238	0.399	0.399	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.004	-0.007	13.865	-0.403	-0.403	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.064	-0.049	9.952	-0.374	-0.374	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.015	0.019	14.356	0.490	0.490	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.839	0.920	15.645	10.161	10.161	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.009	0.004	13.226	0.237	0.237	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.033	-0.005	17.697	0.354	0.354	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.846	-0.932	19.682	-10.364	-10.364	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.045	-0.023	17.544	0.479	0.479	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.018	0.021	12.966	-0.736	-0.736	0.000	0.000	0.000	0.000
15	A	17	TYR	0	-0.012	-0.006	14.245	0.817	0.817	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.010	0.010	9.469	-0.885	-0.885	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.804	0.887	9.639	14.091	14.091	0.000	0.000	0.000	0.000
18	A	20	ASN	0	0.026	0.024	8.176	-0.871	-0.871	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.039	-0.037	6.342	0.298	0.298	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.803	-0.908	2.448	-28.000	-25.156	2.214	-2.093	-2.965	-0.026
21	A	23	ILE	0	0.048	0.014	1.915	-0.869	-0.123	3.211	-0.918	-3.039	-0.003
22	A	24	VAL	0	0.012	0.005	3.199	-0.567	-0.041	0.027	-0.087	-0.466	0.000
23	A	25	GLU	-1	-0.827	-0.903	5.303	-15.292	-15.292	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.799	-0.863	6.355	-13.143	-13.143	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.023	0.012	7.636	0.640	0.640	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.861	0.918	8.757	17.387	17.387	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.813	0.907	9.400	14.904	14.904	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.050	-0.011	12.172	0.551	0.551	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.897	0.945	13.220	13.255	13.255	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.011	0.008	11.652	0.527	0.527	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.039	0.015	14.935	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.011	-0.007	13.232	-0.393	-0.393	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.009	0.005	8.317	0.385	0.385	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.006	0.003	7.089	-1.071	-1.071	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.005	-0.029	4.730	-5.566	-5.411	-0.001	-0.015	-0.139	0.000
36	A	38	ALA	0	-0.008	0.020	2.207	-1.751	-0.104	3.615	-1.703	-3.560	0.002
37	A	39	ALA	0	0.052	0.021	2.230	-33.864	-33.667	9.760	-4.466	-5.491	-0.059
38	A	40	ASN	0	0.020	0.005	2.345	-8.548	-6.350	5.178	-1.498	-5.878	-0.028
39	A	41	VAL	0	0.039	0.022	3.320	4.936	5.004	0.051	0.167	-0.286	-0.001
40	A	42	TYR	0	0.008	0.001	6.215	4.052	4.052	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.012	0.007	5.497	1.680	1.680	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.871	0.939	4.718	31.864	32.009	-0.001	-0.018	-0.126	0.000
43	A	45	HIS	0	0.008	-0.011	2.610	-25.474	-23.554	0.684	-0.921	-1.684	-0.010
44	A	46	GLY	0	0.001	0.001	2.864	5.584	6.160	0.120	-0.172	-0.524	-0.002
45	A	47	GLY	0	0.040	0.012	3.139	4.484	5.412	0.056	-0.330	-0.654	0.002
46	A	48	GLY	0	-0.019	-0.001	2.467	-7.601	-6.194	0.658	-0.833	-1.232	0.001
47	A	49	VAL	0	0.051	0.024	2.277	0.065	2.831	8.339	-2.108	-8.997	0.011
48	A	50	ALA	0	0.001	0.016	2.264	4.223	5.602	1.270	-0.710	-1.939	-0.003
49	A	51	GLY	0	0.005	0.006	4.388	6.081	6.394	-0.001	-0.031	-0.281	0.000
50	A	52	ALA	0	-0.006	0.001	3.387	3.595	4.397	0.030	-0.182	-0.650	0.000
51	A	53	LEU	0	0.060	0.022	5.277	2.828	2.828	0.000	0.000	0.000	0.000
52	A	54	ASN	0	0.045	0.011	6.863	3.801	3.801	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.938	0.977	8.427	22.006	22.006	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.014	0.002	7.880	1.801	1.801	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.028	-0.001	9.805	1.165	1.165	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.040	-0.024	12.669	0.882	0.882	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.002	0.004	11.274	-0.993	-0.993	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.048	0.030	12.691	-0.440	-0.440	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.018	0.026	8.588	-1.714	-1.714	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.034	-0.009	7.148	-4.108	-4.108	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.043	0.030	10.014	0.008	0.008	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.637	-0.768	13.286	-19.652	-19.652	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.012	-0.013	9.257	-0.847	-0.847	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.791	-0.873	10.889	-25.490	-25.490	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.799	-0.832	12.688	-15.482	-15.482	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.033	0.004	12.229	0.692	0.692	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.035	-0.018	9.717	0.460	0.460	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.040	-0.011	13.609	0.772	0.772	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.032	-0.006	16.966	1.157	1.157	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.057	-0.028	15.559	1.369	1.369	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.025	0.024	14.944	0.152	0.152	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.040	-0.020	10.899	-1.070	-1.070	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.014	0.016	8.183	1.356	1.356	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.978	0.978	11.015	19.783	19.783	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.020	0.005	7.868	-1.649	-1.649	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.001	0.007	8.793	2.758	2.758	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.044	-0.015	10.353	1.953	1.953	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.033	-0.051	9.519	-2.641	-2.641	0.000	0.000	0.000	0.000
79	A	81	CYS	0	-0.016	0.013	10.935	0.870	0.870	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.003	0.003	11.879	-1.635	-1.635	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.010	0.002	10.773	0.513	0.513	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.088	0.045	14.224	0.449	0.449	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.026	0.003	13.799	-1.764	-1.764	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.016	-0.032	13.589	0.701	0.701	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.017	-0.016	12.823	0.091	0.091	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.050	-0.026	8.315	0.401	0.401	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.026	0.010	12.084	0.252	0.252	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.932	1.001	14.205	13.081	13.081	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.019	0.001	16.075	-0.226	-0.226	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.032	-0.019	9.601	-0.898	-0.898	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.010	0.015	11.164	0.152	0.152	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.033	0.001	7.225	-7.461	-7.461	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.032	0.015	6.714	2.578	2.578	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.042	0.008	4.704	-9.543	-9.430	-0.001	-0.011	-0.101	0.000
95	A	97	GLY	0	0.044	0.025	4.379	6.340	6.451	-0.001	-0.007	-0.103	0.000
96	A	98	PRO	0	0.025	0.013	5.151	-5.089	-4.932	-0.001	-0.008	-0.149	0.000
97	A	99	ASN	0	-0.015	-0.017	5.843	1.488	1.488	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.057	0.029	6.655	2.342	2.342	0.000	0.000	0.000	0.000
99	A	101	ASN	0	0.025	0.022	7.106	3.161	3.161	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.837	0.916	8.771	26.531	26.531	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.033	0.031	10.960	0.754	0.754	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.833	-0.888	7.934	-33.027	-33.027	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.796	-0.900	11.488	-17.574	-17.574	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.076	0.031	10.530	-1.388	-1.388	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.003	0.014	12.057	-0.616	-0.616	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.014	-0.020	10.644	0.093	0.093	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.034	-0.021	7.614	-1.710	-1.710	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.876	0.933	10.321	15.135	15.135	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.001	-0.001	12.790	0.511	0.511	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.047	-0.024	8.318	-0.095	-0.095	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.082	0.016	7.545	-0.829	-0.829	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.812	-0.890	11.794	-14.875	-14.875	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.072	-0.023	11.737	1.606	1.606	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.031	-0.010	8.013	0.174	0.174	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.039	-0.008	14.189	1.238	1.238	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.051	-0.013	17.383	1.187	1.187	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.015	0.000	16.072	0.869	0.869	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.879	-0.933	18.176	-12.018	-12.018	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.004	-0.010	15.955	0.187	0.187	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.030	0.012	12.411	-0.644	-0.644	0.000	0.000	0.000	0.000
121	A	123	LEU	0	0.007	0.024	7.770	0.591	0.591	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.007	-0.009	7.784	-1.658	-1.658	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.027	0.000	2.594	1.254	2.632	0.323	-0.332	-1.369	-0.001
124	A	126	LEU	0	0.031	0.014	3.539	-1.971	-1.302	0.007	-0.108	-0.569	0.000
125	A	127	LEU	0	-0.026	-0.009	2.852	-14.057	-11.466	0.934	-1.494	-2.031	-0.017
126	A	128	SER	0	0.022	-0.031	3.388	1.763	2.589	0.787	-0.370	-1.243	0.002
127	A	129	ALA	0	0.001	0.015	2.552	3.300	5.316	1.425	-0.628	-2.813	-0.011
128	A	130	GLY	0	0.043	-0.011	2.296	-2.716	-11.399	18.829	-3.943	-6.203	-0.013
129	A	131	ILE	0	-0.020	-0.020	2.499	5.877	-0.315	4.901	6.720	-5.429	-0.011
130	A	132	PHE	0	-0.039	-0.035	2.318	-16.253	-17.064	18.110	-5.208	-12.090	-0.045
131	A	133	GLY	0	0.034	0.018	3.969	0.840	0.229	0.015	0.787	-0.191	0.000
132	A	134	ALA	0	-0.003	0.022	5.585	1.485	1.530	-0.001	-0.006	-0.038	0.000
133	A	135	ASP	-1	-0.769	-0.895	6.900	-18.673	-18.673	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.017	-0.012	6.096	-0.377	-0.377	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.021	0.008	7.571	0.051	0.051	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.009	0.003	10.974	0.817	0.817	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.024	-0.037	6.177	0.483	0.483	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.004	0.002	8.881	-0.096	-0.096	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.845	0.895	10.210	13.928	13.928	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.012	0.008	11.623	0.456	0.456	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.055	-0.009	10.137	0.541	0.541	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.011	0.002	12.281	0.627	0.627	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.806	-0.862	15.172	-13.060	-13.060	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.088	-0.044	14.594	0.531	0.531	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.072	-0.040	12.756	0.126	0.126	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.959	0.976	16.078	14.113	14.113	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.036	0.004	17.303	0.508	0.508	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.032	-0.007	17.505	0.025	0.025	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.025	0.007	11.330	-0.632	-0.632	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.017	-0.005	11.604	0.646	0.646	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.015	-0.011	7.613	-0.868	-0.868	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.003	0.000	4.758	0.741	0.831	-0.001	-0.007	-0.081	0.000
153	A	155	VAL	0	-0.001	0.001	4.404	1.028	1.387	0.000	-0.016	-0.342	0.000
154	A	156	PHE	0	-0.015	-0.005	2.466	-6.913	-2.229	3.503	-1.916	-6.271	-0.001
155	A	157	ASP	-1	-0.806	-0.903	4.678	-19.604	-19.225	0.001	-0.056	-0.325	0.000
156	A	158	LYS	1	0.880	0.926	7.600	13.782	13.782	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.032	-0.024	10.734	1.456	1.456	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.035	-0.018	6.307	0.454	0.454	0.000	0.000	0.000	0.000
159	A	161	TYR	0	0.019	0.007	9.600	0.567	0.567	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.789	-0.889	11.047	-12.825	-12.825	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.914	0.965	11.647	16.969	16.969	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.055	-0.027	7.976	0.139	0.139	0.000	0.000	0.000	0.000
163	A	165	VAL	0	-0.014	-0.009	12.684	0.281	0.281	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.095	-0.047	15.414	0.658	0.658	0.000	0.000	0.000	0.000
165	A	167	SER	-1	-0.965	-0.962	16.037	-12.020	-12.020	0.000	0.000	0.000	0.000
166	A	322	HOH	0	-0.059	-0.047	18.866	-0.058	-0.058	0.000	0.000	0.000	0.000
167	A	325	HOH	0	-0.039	-0.033	17.351	0.355	0.355	0.000	0.000	0.000	0.000
168	A	329	HOH	0	-0.018	-0.018	12.290	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	331	HOH	0	0.017	-0.007	2.098	1.890	3.682	3.301	-2.119	-2.975	-0.005
170	A	335	HOH	0	-0.025	-0.027	2.704	-1.571	-0.353	0.185	-0.671	-0.732	-0.005
171	A	336	HOH	0	-0.037	-0.029	5.453	-2.343	-2.343	0.000	0.000	0.000	0.000
172	A	343	HOH	0	-0.043	-0.033	12.092	0.599	0.599	0.000	0.000	0.000	0.000
173	A	345	HOH	0	-0.027	-0.026	6.224	0.414	0.414	0.000	0.000	0.000	0.000
174	A	346	HOH	0	-0.011	-0.024	15.824	-0.211	-0.211	0.000	0.000	0.000	0.000
175	A	347	HOH	0	-0.009	-0.029	11.837	-1.094	-1.094	0.000	0.000	0.000	0.000
176	A	348	HOH	0	-0.044	-0.039	9.441	0.377	0.377	0.000	0.000	0.000	0.000
177	A	349	HOH	0	0.038	0.023	15.401	0.039	0.039	0.000	0.000	0.000	0.000
178	A	354	HOH	0	-0.025	-0.012	17.922	0.070	0.070	0.000	0.000	0.000	0.000
179	A	357	HOH	0	-0.019	-0.018	2.754	-7.872	-6.112	0.426	-0.831	-1.356	0.008
180	A	359	HOH	0	-0.017	-0.020	17.947	0.299	0.299	0.000	0.000	0.000	0.000
181	A	361	HOH	0	-0.059	-0.043	17.344	0.274	0.274	0.000	0.000	0.000	0.000
182	A	363	HOH	0	0.001	-0.011	13.083	0.100	0.100	0.000	0.000	0.000	0.000
183	A	367	HOH	0	-0.013	-0.016	15.637	0.466	0.466	0.000	0.000	0.000	0.000
184	A	368	HOH	0	-0.050	-0.032	14.764	0.331	0.331	0.000	0.000	0.000	0.000
185	A	370	HOH	0	0.027	0.022	1.935	-18.703	-20.933	14.564	-6.470	-5.865	-0.058
186	A	371	HOH	0	-0.017	-0.022	10.395	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	373	HOH	0	-0.048	-0.038	15.569	0.129	0.129	0.000	0.000	0.000	0.000
188	A	378	HOH	0	-0.019	-0.024	14.195	0.482	0.482	0.000	0.000	0.000	0.000
189	A	383	HOH	0	-0.001	-0.003	20.445	0.272	0.272	0.000	0.000	0.000	0.000
190	A	390	HOH	0	-0.016	-0.031	2.759	-11.940	-9.950	1.469	-1.545	-1.915	-0.020
191	A	397	HOH	0	0.004	-0.006	18.899	0.076	0.076	0.000	0.000	0.000	0.000
192	A	404	HOH	0	0.025	0.013	12.694	-0.205	-0.205	0.000	0.000	0.000	0.000
193	A	406	HOH	0	-0.003	-0.007	13.709	-0.255	-0.255	0.000	0.000	0.000	0.000
194	A	417	HOH	0	0.007	-0.012	5.164	-2.445	-2.445	0.000	0.000	0.000	0.000
195	A	421	HOH	0	-0.030	-0.022	9.394	0.105	0.105	0.000	0.000	0.000	0.000
196	A	430	HOH	0	-0.006	-0.009	11.940	0.598	0.598	0.000	0.000	0.000	0.000
197	A	444	HOH	0	0.006	0.005	15.807	-0.112	-0.112	0.000	0.000	0.000	0.000
198	A	449	HOH	0	-0.050	-0.034	17.582	0.159	0.159	0.000	0.000	0.000	0.000
199	A	455	HOH	0	-0.044	-0.036	16.980	0.070	0.070	0.000	0.000	0.000	0.000
200	A	470	HOH	0	-0.034	-0.022	18.085	0.297	0.297	0.000	0.000	0.000	0.000
201	A	478	HOH	0	-0.044	-0.030	18.978	0.081	0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #202(A:201:XB1 )