FMO DATABASE

FMODB ID: 63MLZ

Calculation Name: 7CZ4-A-Xray89

Preferred Name:

Target Type:

Ligand Name: adenosine-5-diphosphoribose

ligand 3-letter code: APR

PDB ID: 7CZ4

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	191
LigandCharge	APR=-2
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1857297.573136
FMO2-HF: Nuclear repulsion	1789059.064205
FMO2-HF: Total energy	-68238.508931
FMO2-MP2: Total energy	-68435.839648

3D Structure

Snapshot

Ligand structure

APR

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.
-430.358	-398.051	135.324	-60.117	-107.510	-0.251

Interactive mode: IFIE and PIEDA for fragment #191(A:201:APR )

Summations of interaction energy for fragment #191(A:201:APR )

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.
-430.358	-398.051	135.324	-60.117	-107.51	0.251

Interaction energy analysis for fragmet #191(A:201:APR )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -2 / q_Mulliken : -1.748 / q_NPA : -1.883

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	4	ASN	0	0.028	-0.005	15.478	1.172	1.172	0.000	0.000	0.000	0.000
2	A	5	SER	0	-0.020	-0.005	15.798	-1.070	-1.070	0.000	0.000	0.000	0.000
3	A	6	PHE	0	0.011	0.013	10.185	0.106	0.106	0.000	0.000	0.000	0.000
4	A	7	SER	0	0.033	0.005	12.721	-0.929	-0.929	0.000	0.000	0.000	0.000
5	A	8	GLY	0	0.008	-0.005	12.197	1.333	1.333	0.000	0.000	0.000	0.000
6	A	9	TYR	0	-0.046	-0.033	7.709	1.243	1.243	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.021	0.024	11.973	-2.202	-2.202	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.865	0.950	13.195	-23.527	-23.527	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.025	0.003	11.869	-0.892	-0.892	0.000	0.000	0.000	0.000
10	A	13	THR	0	0.006	-0.030	16.378	-1.189	-1.189	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.827	-0.926	18.357	23.984	23.984	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.057	-0.026	16.541	-1.182	-1.182	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.027	0.025	12.042	1.682	1.682	0.000	0.000	0.000	0.000
14	A	17	TYR	0	-0.006	-0.010	12.125	-2.138	-2.138	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.002	0.006	7.843	3.078	3.078	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.824	0.897	7.316	-38.571	-38.571	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.057	-0.014	5.865	0.758	0.758	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.005	-0.013	4.511	-3.795	-3.607	-0.001	-0.023	-0.164	0.000
19	A	22	ASP	-1	-0.757	-0.880	1.779	43.813	42.530	11.129	-4.840	-5.006	-0.045
20	A	23	ILE	0	0.019	-0.004	2.015	-15.954	-17.101	11.917	-4.272	-6.497	0.031
21	A	24	VAL	0	0.001	-0.001	3.093	-5.809	-4.774	0.062	-0.262	-0.835	0.003
22	A	25	GLU	-1	-0.879	-0.926	5.100	32.511	32.511	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.797	-0.862	6.266	33.099	33.099	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.018	0.012	7.592	-2.838	-2.838	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.873	0.922	8.581	-38.088	-38.088	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.825	0.914	10.560	-34.720	-34.720	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.057	-0.035	11.263	-2.107	-2.107	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.877	0.951	13.320	-27.851	-27.851	0.000	0.000	0.000	0.000
29	A	32	PRO	0	-0.018	0.007	11.127	-1.340	-1.340	0.000	0.000	0.000	0.000
30	A	33	THR	0	0.008	0.003	14.400	-0.521	-0.521	0.000	0.000	0.000	0.000
31	A	34	VAL	0	0.021	0.004	13.781	-0.195	-0.195	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.007	0.003	8.644	0.480	0.480	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.014	-0.014	7.784	-0.604	-0.604	0.000	0.000	0.000	0.000
34	A	37	ASN	0	-0.011	-0.027	4.209	10.878	11.052	-0.001	-0.010	-0.162	0.000
35	A	38	ALA	0	-0.002	0.012	2.671	-8.397	-5.887	1.124	-1.463	-2.171	0.017
36	A	39	ALA	0	0.022	0.010	2.201	-4.516	-1.521	3.600	-2.619	-3.976	-0.029
37	A	40	ASN	0	0.008	-0.030	2.055	-18.554	-17.713	9.159	-3.636	-6.364	0.025
38	A	41	VAL	0	0.042	0.012	3.616	-4.112	-3.879	0.020	-0.009	-0.244	0.000
39	A	42	TYR	0	-0.018	-0.012	6.995	-4.023	-4.023	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.005	0.017	5.343	-1.736	-1.736	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.975	1.006	4.859	-53.509	-53.345	-0.001	-0.011	-0.151	0.000
42	A	45	HIS	0	0.031	-0.011	2.638	13.347	14.890	0.389	-0.696	-1.235	0.000
43	A	46	GLY	0	0.001	-0.001	3.575	-4.920	-4.338	0.005	-0.151	-0.436	0.001
44	A	47	GLY	0	-0.023	-0.020	2.713	-0.626	1.846	0.481	-1.377	-1.577	-0.013
45	A	48	GLY	0	0.089	0.063	1.664	-16.180	-21.698	19.319	-8.389	-5.412	-0.028
46	A	49	VAL	0	0.012	0.004	1.848	-42.192	-41.584	14.287	-4.332	-10.562	0.071
47	A	50	ALA	0	0.028	0.031	2.044	-25.212	-22.837	4.851	-3.289	-3.936	0.021
48	A	51	GLY	0	-0.004	-0.003	2.884	-9.532	-8.750	0.020	-0.343	-0.460	0.001
49	A	52	ALA	0	-0.065	-0.036	3.543	-7.808	-7.352	0.014	-0.083	-0.387	0.000
50	A	53	LEU	0	0.030	0.003	5.338	-7.020	-6.861	-0.001	-0.004	-0.155	0.000
51	A	54	ASN	0	0.038	0.014	7.034	-6.468	-6.468	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.942	0.972	8.206	-50.110	-50.110	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.010	0.013	8.312	-3.050	-3.050	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.023	0.001	10.245	-2.137	-2.137	0.000	0.000	0.000	0.000
55	A	58	ASN	0	-0.049	-0.034	13.255	-1.326	-1.326	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.013	-0.003	11.114	0.402	0.402	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.037	0.027	12.579	-0.385	-0.385	0.000	0.000	0.000	0.000
58	A	61	MET	0	0.009	0.013	8.221	1.170	1.170	0.000	0.000	0.000	0.000
59	A	62	GLN	0	-0.024	-0.022	6.949	3.150	3.150	0.000	0.000	0.000	0.000
60	A	63	VAL	0	0.013	0.018	9.651	-0.496	-0.496	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.772	-0.879	12.909	32.000	32.000	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.049	-0.038	8.615	0.990	0.990	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.863	-0.928	10.524	35.979	35.979	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.962	-0.972	12.192	24.946	24.946	0.000	0.000	0.000	0.000
65	A	68	TYR	0	0.062	0.018	12.353	-0.891	-0.891	0.000	0.000	0.000	0.000
66	A	69	ILE	0	-0.035	-0.020	9.934	-0.577	-0.577	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.037	-0.003	13.302	-0.876	-0.876	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.040	-0.008	16.528	-1.526	-1.526	0.000	0.000	0.000	0.000
69	A	72	ASN	0	-0.111	-0.064	15.779	-1.675	-1.675	0.000	0.000	0.000	0.000
70	A	73	GLY	0	-0.009	0.009	15.434	-0.073	-0.073	0.000	0.000	0.000	0.000
71	A	74	PRO	0	-0.061	-0.040	11.470	1.153	1.153	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.010	-0.008	8.710	-1.515	-1.515	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.948	0.962	10.983	-30.162	-30.162	0.000	0.000	0.000	0.000
74	A	77	VAL	0	0.024	0.006	8.277	2.125	2.125	0.000	0.000	0.000	0.000
75	A	78	GLY	0	-0.004	-0.002	9.308	-3.299	-3.299	0.000	0.000	0.000	0.000
76	A	79	GLY	0	-0.026	-0.005	10.713	-2.548	-2.548	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.068	-0.053	10.315	3.403	3.403	0.000	0.000	0.000	0.000
78	A	81	CYS	0	-0.018	0.007	11.619	-1.737	-1.737	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.017	-0.003	12.057	2.418	2.418	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.001	0.004	10.526	-1.475	-1.475	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.037	0.016	14.069	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	85	GLY	0	-0.027	-0.013	13.447	2.252	2.252	0.000	0.000	0.000	0.000
83	A	86	HIS	0	-0.047	-0.039	13.002	-0.177	-0.177	0.000	0.000	0.000	0.000
84	A	87	ASN	0	-0.044	-0.041	12.668	-0.662	-0.662	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.048	-0.017	8.630	-0.230	-0.230	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.014	0.002	12.233	0.534	0.534	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.908	0.980	14.500	-25.721	-25.721	0.000	0.000	0.000	0.000
88	A	91	HIS	0	0.001	-0.015	16.221	-0.581	-0.581	0.000	0.000	0.000	0.000
89	A	92	CYS	0	0.001	-0.005	9.668	2.481	2.481	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.049	0.007	12.004	-1.207	-1.207	0.000	0.000	0.000	0.000
91	A	94	HIS	0	0.077	0.025	7.173	8.379	8.379	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.003	-0.010	7.685	-4.169	-4.169	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.014	0.017	5.246	8.495	8.495	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.033	0.021	4.924	-6.739	-6.739	0.000	0.000	0.000	0.000
95	A	98	PRO	0	-0.032	-0.009	5.704	3.133	3.133	0.000	0.000	0.000	0.000
96	A	99	ASN	0	0.024	0.010	4.575	6.810	7.014	-0.001	-0.013	-0.190	0.000
97	A	100	VAL	0	0.029	0.009	6.973	-7.459	-7.459	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.030	-0.004	6.721	-11.894	-11.894	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.803	0.912	7.393	-57.041	-57.041	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.001	0.000	10.642	-2.718	-2.718	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.801	-0.867	8.333	54.823	54.823	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.834	-0.930	12.035	37.411	37.411	0.000	0.000	0.000	0.000
103	A	106	ILE	0	0.045	0.010	10.037	2.777	2.777	0.000	0.000	0.000	0.000
104	A	107	GLN	0	-0.024	-0.007	11.957	2.139	2.139	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.004	-0.007	11.201	-0.206	-0.206	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.009	-0.007	6.852	1.580	1.580	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.871	0.923	9.870	-32.531	-32.531	0.000	0.000	0.000	0.000
108	A	111	SER	0	0.026	0.007	13.125	-0.878	-0.878	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.011	-0.008	8.493	-0.645	-0.645	0.000	0.000	0.000	0.000
110	A	113	TYR	0	0.044	0.000	6.608	0.513	0.513	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.853	-0.897	11.659	30.240	30.240	0.000	0.000	0.000	0.000
112	A	115	ASN	0	-0.043	-0.003	11.948	-4.347	-4.347	0.000	0.000	0.000	0.000
113	A	116	PHE	0	0.045	-0.001	8.454	-0.968	-0.968	0.000	0.000	0.000	0.000
114	A	117	ASN	0	-0.015	-0.004	14.642	-1.789	-1.789	0.000	0.000	0.000	0.000
115	A	118	GLN	0	-0.049	-0.016	17.637	-2.396	-2.396	0.000	0.000	0.000	0.000
116	A	119	HIS	0	0.026	0.019	16.460	-1.540	-1.540	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.849	-0.932	18.555	26.829	26.829	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.036	-0.023	14.669	-0.124	-0.124	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.053	0.007	12.327	0.613	0.613	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.006	0.015	6.367	-0.769	-0.769	0.000	0.000	0.000	0.000
121	A	124	ALA	0	0.011	0.003	7.711	1.340	1.340	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.022	0.030	2.959	-4.087	-2.124	0.219	-0.593	-1.590	0.005
123	A	126	LEU	0	0.009	0.001	2.404	-9.663	-6.993	0.663	-0.918	-2.415	0.006
124	A	127	LEU	0	0.012	0.001	2.420	8.144	11.062	2.301	-1.923	-3.297	-0.024
125	A	128	SER	0	0.032	-0.004	2.278	-21.788	-18.691	3.078	-2.877	-3.297	0.037
126	A	129	ALA	0	-0.032	0.005	2.334	-9.875	-8.064	1.688	-0.147	-3.351	0.003
127	A	130	GLY	0	0.021	0.005	1.906	-29.507	-32.260	16.474	-6.789	-6.933	0.043
128	A	131	ILE	0	-0.029	-0.013	1.908	-41.401	-44.296	12.413	0.307	-9.824	0.062
129	A	132	PHE	0	-0.073	-0.039	2.093	-49.229	-42.668	10.596	-5.236	-11.921	0.033
130	A	133	GLY	0	0.043	0.024	3.927	-18.505	-18.015	0.010	-0.157	-0.343	0.001
131	A	134	ALA	0	-0.030	-0.017	5.271	-11.389	-11.389	0.000	0.000	0.000	0.000
132	A	135	ASP	-1	-0.799	-0.914	6.639	50.781	50.781	0.000	0.000	0.000	0.000
133	A	136	PRO	0	-0.009	-0.007	4.113	-1.211	-0.926	0.000	-0.048	-0.238	0.000
134	A	137	ILE	0	-0.004	-0.003	5.952	-0.830	-0.830	0.000	0.000	0.000	0.000
135	A	138	HIS	0	0.045	0.035	9.205	-3.108	-3.108	0.000	0.000	0.000	0.000
136	A	139	SER	0	-0.007	-0.022	5.829	-4.201	-4.201	0.000	0.000	0.000	0.000
137	A	140	LEU	0	0.010	-0.001	7.878	-1.438	-1.438	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.896	0.933	9.069	-35.588	-35.588	0.000	0.000	0.000	0.000
139	A	142	VAL	0	-0.015	-0.005	11.261	-2.357	-2.357	0.000	0.000	0.000	0.000
140	A	143	CYS	0	-0.029	0.006	9.219	-2.346	-2.346	0.000	0.000	0.000	0.000
141	A	144	VAL	0	0.002	0.003	11.383	-2.170	-2.170	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.784	-0.841	14.093	30.044	30.044	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.073	-0.039	14.152	-2.211	-2.211	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.053	-0.015	12.420	-1.208	-1.208	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.933	0.980	15.652	-29.155	-29.155	0.000	0.000	0.000	0.000
146	A	149	THR	0	0.023	0.041	17.431	-0.762	-0.762	0.000	0.000	0.000	0.000
147	A	150	ASN	0	-0.039	-0.013	16.334	0.618	0.618	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.022	0.008	10.510	0.914	0.914	0.000	0.000	0.000	0.000
149	A	152	TYR	0	-0.037	-0.021	9.707	-1.146	-1.146	0.000	0.000	0.000	0.000
150	A	153	LEU	0	0.011	-0.008	6.845	2.461	2.461	0.000	0.000	0.000	0.000
151	A	154	ALA	0	-0.008	-0.003	2.781	-4.750	-4.032	0.155	-0.234	-0.639	0.000
152	A	155	VAL	0	-0.008	-0.007	2.670	7.302	10.356	1.593	-1.583	-3.064	-0.008
153	A	156	PHE	0	0.017	0.005	2.289	-16.846	-13.668	8.150	-3.312	-8.015	0.030
154	A	157	ASP	-1	-0.817	-0.923	3.837	40.943	41.592	0.106	0.070	-0.825	0.003
155	A	158	LYS	1	0.894	0.937	5.805	-34.232	-34.232	0.000	0.000	0.000	0.000
156	A	159	ASN	0	0.009	0.004	8.876	-2.581	-2.581	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.029	-0.017	2.361	-3.291	-2.103	1.506	-0.855	-1.838	0.005
158	A	161	TYR	0	0.018	-0.001	6.495	-0.829	-0.829	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.811	-0.894	7.720	32.696	32.696	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.953	1.001	8.127	-46.829	-46.829	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.029	-0.007	4.900	-1.030	-1.030	0.000	0.000	0.000	0.000
162	A	165	VAL	0	-0.007	-0.005	9.442	-1.552	-1.552	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.042	-0.025	12.461	-2.112	-2.112	0.000	0.000	0.000	0.000
164	A	167	SER	0	0.042	0.002	12.235	-1.044	-1.044	0.000	0.000	0.000	0.000
165	A	168	PHE	0	-0.049	-0.024	12.754	-1.174	-1.174	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.022	-0.025	14.529	-1.400	-1.400	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.967	-0.981	16.879	26.850	26.850	0.000	0.000	0.000	0.000
168	A	171	MET	0	-0.081	-0.043	14.201	-0.684	-0.684	0.000	0.000	0.000	0.000
169	A	172	LYS	1	0.856	0.957	18.757	-26.818	-26.818	0.000	0.000	0.000	0.000
170	A	173	SER	-1	-0.932	-0.946	20.040	22.250	22.250	0.000	0.000	0.000	0.000
171	A	302	HOH	0	-0.026	-0.027	17.762	-0.758	-0.758	0.000	0.000	0.000	0.000
172	A	304	HOH	0	-0.028	-0.012	16.912	0.135	0.135	0.000	0.000	0.000	0.000
173	A	305	HOH	0	-0.014	-0.021	15.026	0.249	0.249	0.000	0.000	0.000	0.000
174	A	307	HOH	0	-0.045	-0.041	17.154	0.115	0.115	0.000	0.000	0.000	0.000
175	A	308	HOH	0	-0.012	-0.009	17.878	-0.669	-0.669	0.000	0.000	0.000	0.000
176	A	309	HOH	0	-0.016	-0.017	22.548	-0.150	-0.150	0.000	0.000	0.000	0.000
177	A	310	HOH	0	-0.032	-0.026	15.713	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	311	HOH	0	-0.003	-0.007	14.465	-0.855	-0.855	0.000	0.000	0.000	0.000
179	A	313	HOH	0	-0.027	-0.030	18.676	0.357	0.357	0.000	0.000	0.000	0.000
180	A	314	HOH	0	-0.014	0.000	18.716	-0.558	-0.558	0.000	0.000	0.000	0.000
181	A	315	HOH	0	-0.023	-0.020	20.780	0.046	0.046	0.000	0.000	0.000	0.000
182	A	316	HOH	0	0.031	0.019	14.575	1.042	1.042	0.000	0.000	0.000	0.000
183	A	318	HOH	0	-0.050	-0.041	8.626	-0.434	-0.434	0.000	0.000	0.000	0.000
184	A	319	HOH	0	-0.035	-0.028	19.443	-0.178	-0.178	0.000	0.000	0.000	0.000
185	A	320	HOH	0	0.037	0.017	6.898	0.057	0.057	0.000	0.000	0.000	0.000
186	A	321	HOH	0	-0.002	-0.015	18.087	0.017	0.017	0.000	0.000	0.000	0.000
187	A	322	HOH	0	0.022	0.014	13.406	0.250	0.250	0.000	0.000	0.000	0.000
188	A	327	HOH	0	0.000	-0.006	14.968	0.251	0.251	0.000	0.000	0.000	0.000
189	A	328	HOH	0	-0.045	-0.039	5.872	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	329	HOH	0	-0.031	-0.024	20.064	-0.475	-0.475	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #191(A:201:APR )