FMO DATABASE

FMODB ID: 8JYLY

Calculation Name: 6Z5T-A-Xray207

Preferred Name:

Target Type:

Ligand Name: adenosine-5-diphosphoribose

ligand 3-letter code: APR

PDB ID: 6Z5T

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-15

Reference: A. Yamamoto, K. Kato, Y. Handa, Y. Kawashima, K. Fukuzawa et. Al., FMO Calculation for SARS Cov-2 related proteins. To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	337
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2395855.386301
FMO2-HF: Nuclear repulsion	2315285.943905
FMO2-HF: Total energy	-80569.442395
FMO2-MP2: Total energy	-80799.136625

3D Structure

Snapshot

Ligand structure

APR

Ligand Interaction

Ligand binding energy (frag 1-174 : frag 175-177)

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.
-436.0771	-425.8424	157.9160	-57.8977	-110.2530	-0.3544

Interactive mode: IFIE and PIEDA for fragment #175(A:401:APR )

Summations of interaction energy for fragment #175(A:401: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.
-135.63	-133.543	112.456	-50.096	-64.449	-0.056

Interaction energy analysis for fragmet #175(A:401:APR )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.080 / q_NPA : -0.014

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	206	GLU	0	-0.086	-0.056	20.809	-0.126	-0.126	0.000	0.000	0.000	0.000
2	A	207	VAL	0	0.068	0.041	18.058	0.063	0.063	0.000	0.000	0.000	0.000
3	A	208	ASN	0	0.049	0.025	15.166	0.107	0.107	0.000	0.000	0.000	0.000
4	A	209	SER	0	0.039	0.033	15.824	-0.065	-0.065	0.000	0.000	0.000	0.000
5	A	210	PHE	0	-0.020	-0.004	10.165	0.099	0.099	0.000	0.000	0.000	0.000
6	A	211	SER	0	-0.015	-0.004	12.919	-0.220	-0.220	0.000	0.000	0.000	0.000
7	A	212	GLY	0	0.027	0.014	12.621	0.259	0.259	0.000	0.000	0.000	0.000
8	A	213	TYR	0	-0.021	-0.033	8.207	0.290	0.290	0.000	0.000	0.000	0.000
9	A	214	LEU	0	-0.029	0.017	12.471	-0.297	-0.297	0.000	0.000	0.000	0.000
10	A	215	LYS	1	0.899	0.953	13.857	-0.762	-0.762	0.000	0.000	0.000	0.000
11	A	216	LEU	0	-0.009	0.017	12.344	-0.107	-0.107	0.000	0.000	0.000	0.000
12	A	217	THR	0	0.017	0.007	16.619	-0.144	-0.144	0.000	0.000	0.000	0.000
13	A	218	ASP	-1	-0.898	-0.958	18.642	0.836	0.836	0.000	0.000	0.000	0.000
14	A	219	ASN	0	-0.063	-0.048	16.940	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	220	VAL	0	0.028	0.036	12.300	0.163	0.163	0.000	0.000	0.000	0.000
16	A	221	TYR	0	0.004	0.001	12.330	-0.190	-0.190	0.000	0.000	0.000	0.000
17	A	222	ILE	0	0.016	0.008	8.099	0.464	0.464	0.000	0.000	0.000	0.000
18	A	223	LYS	1	0.823	0.908	7.706	-3.527	-3.527	0.000	0.000	0.000	0.000
19	A	224	ASN	0	-0.052	-0.014	6.367	0.193	0.193	0.000	0.000	0.000	0.000
20	A	225	ALA	0	0.008	-0.005	5.072	-1.041	-1.041	0.000	0.000	0.000	0.000
21	A	226	ASP	-1	-0.714	-0.843	1.875	-12.174	-11.248	9.156	-4.832	-5.250	-0.043
22	A	227	ILE	0	0.029	-0.011	1.940	-13.005	-15.961	13.937	-4.526	-6.455	0.034
23	A	228	VAL	0	-0.035	-0.008	3.324	-3.775	-2.961	0.040	-0.139	-0.715	0.003
24	A	229	GLU	-1	-0.944	-0.985	5.039	1.010	1.010	0.000	0.000	0.000	0.000
25	A	230	GLU	-1	-0.694	-0.784	6.344	2.664	2.664	0.000	0.000	0.000	0.000
26	A	231	ALA	0	0.022	0.020	7.860	-0.694	-0.694	0.000	0.000	0.000	0.000
27	A	232	LYS	1	0.916	0.968	9.340	-1.657	-1.657	0.000	0.000	0.000	0.000
28	A	233	LYS	1	0.836	0.933	10.554	-2.522	-2.522	0.000	0.000	0.000	0.000
29	A	234	VAL	0	-0.069	-0.022	11.015	-0.211	-0.211	0.000	0.000	0.000	0.000
30	A	235	LYS	1	0.886	0.948	13.374	-1.351	-1.351	0.000	0.000	0.000	0.000
31	A	236	PRO	0	0.015	0.017	11.045	-0.183	-0.183	0.000	0.000	0.000	0.000
32	A	237	THR	0	0.005	-0.011	14.165	-0.168	-0.168	0.000	0.000	0.000	0.000
33	A	238	VAL	0	0.025	0.004	13.438	-0.127	-0.127	0.000	0.000	0.000	0.000
34	A	239	VAL	0	-0.020	0.000	8.414	0.299	0.299	0.000	0.000	0.000	0.000
35	A	240	VAL	0	0.012	0.009	8.835	-0.449	-0.449	0.000	0.000	0.000	0.000
36	A	241	ASN	0	-0.040	-0.038	8.470	1.220	1.220	0.000	0.000	0.000	0.000
37	A	242	ALA	0	0.003	0.022	5.618	-0.225	-0.225	0.000	0.000	0.000	0.000
38	A	243	ALA	0	0.018	0.003	7.524	-0.745	-0.745	0.000	0.000	0.000	0.000
39	A	244	ASN	0	0.016	-0.031	10.680	-0.163	-0.163	0.000	0.000	0.000	0.000
40	A	245	VAL	0	0.010	0.014	13.065	0.259	0.259	0.000	0.000	0.000	0.000
41	A	246	TYR	0	-0.004	0.002	16.572	0.184	0.184	0.000	0.000	0.000	0.000
42	A	247	LEU	0	-0.018	0.001	14.866	0.097	0.097	0.000	0.000	0.000	0.000
43	A	248	LYS	1	0.855	0.943	15.125	0.649	0.649	0.000	0.000	0.000	0.000
44	A	249	HIS	0	0.005	0.001	10.579	-0.519	-0.519	0.000	0.000	0.000	0.000
45	A	250	GLY	0	0.048	0.038	9.943	0.179	0.179	0.000	0.000	0.000	0.000
46	A	251	GLY	0	0.059	0.025	7.411	0.565	0.565	0.000	0.000	0.000	0.000
47	A	252	GLY	0	0.001	0.025	3.373	-1.144	-0.905	0.020	-0.134	-0.126	0.000
48	A	253	VAL	0	0.031	0.002	2.808	-0.437	3.168	3.633	-1.569	-5.669	0.008
49	A	254	ALA	0	0.029	0.016	4.152	-0.891	-0.497	0.018	-0.076	-0.336	0.001
50	A	255	GLY	0	0.013	0.004	7.139	0.134	0.134	0.000	0.000	0.000	0.000
51	A	256	ALA	0	-0.061	-0.015	2.999	-0.892	-0.223	0.077	-0.204	-0.541	0.001
52	A	257	LEU	0	0.043	0.009	5.016	-0.404	-0.264	-0.001	-0.003	-0.136	0.000
53	A	258	ASN	0	0.022	0.003	7.428	-0.203	-0.203	0.000	0.000	0.000	0.000
54	A	259	LYS	1	0.923	0.970	7.186	0.294	0.294	0.000	0.000	0.000	0.000
55	A	260	ALA	0	0.028	0.037	7.992	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	261	THR	0	-0.029	-0.007	9.937	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	262	ASN	0	-0.002	0.022	12.858	-0.102	-0.102	0.000	0.000	0.000	0.000
58	A	263	ASN	0	0.049	0.041	13.533	-0.106	-0.106	0.000	0.000	0.000	0.000
59	A	264	ALA	0	0.033	0.019	14.989	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	265	MET	0	0.001	0.013	10.994	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	266	GLN	0	-0.013	-0.012	14.509	-0.169	-0.169	0.000	0.000	0.000	0.000
62	A	267	VAL	0	0.004	0.005	15.856	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	268	GLU	-1	-0.685	-0.805	17.889	0.435	0.435	0.000	0.000	0.000	0.000
64	A	269	SER	0	0.020	0.010	16.242	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	270	ASP	-1	-0.811	-0.894	18.604	-0.389	-0.389	0.000	0.000	0.000	0.000
66	A	271	ASP	-1	-0.868	-0.901	21.137	0.001	0.001	0.000	0.000	0.000	0.000
67	A	272	TYR	0	0.023	0.008	20.938	0.011	0.011	0.000	0.000	0.000	0.000
68	A	273	ILE	0	-0.034	-0.017	19.518	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	274	ALA	0	-0.020	0.005	23.268	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	275	THR	0	0.009	0.025	26.420	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	276	ASN	0	-0.096	-0.051	24.257	0.017	0.017	0.000	0.000	0.000	0.000
72	A	277	GLY	0	0.044	0.029	24.872	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	278	PRO	0	-0.016	-0.006	20.630	0.032	0.032	0.000	0.000	0.000	0.000
74	A	279	LEU	0	-0.004	0.002	15.965	0.048	0.048	0.000	0.000	0.000	0.000
75	A	280	LYS	1	0.911	0.957	19.321	0.319	0.319	0.000	0.000	0.000	0.000
76	A	281	VAL	0	0.030	0.023	14.227	0.008	0.008	0.000	0.000	0.000	0.000
77	A	282	GLY	0	0.032	0.034	14.389	0.124	0.124	0.000	0.000	0.000	0.000
78	A	283	GLY	0	-0.016	0.013	15.366	0.172	0.172	0.000	0.000	0.000	0.000
79	A	284	SER	0	-0.039	-0.037	14.943	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	285	CYS	0	-0.008	0.018	16.426	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	286	VAL	0	0.019	0.014	17.102	0.103	0.103	0.000	0.000	0.000	0.000
82	A	287	LEU	0	-0.009	0.017	17.393	-0.100	-0.100	0.000	0.000	0.000	0.000
83	A	288	SER	0	0.041	0.015	18.097	0.178	0.178	0.000	0.000	0.000	0.000
84	A	289	GLY	0	-0.005	0.012	14.422	0.043	0.043	0.000	0.000	0.000	0.000
85	A	290	HIS	0	0.012	0.016	14.063	0.126	0.126	0.000	0.000	0.000	0.000
86	A	291	ASN	0	-0.014	-0.021	12.801	0.020	0.020	0.000	0.000	0.000	0.000
87	A	292	LEU	0	-0.012	-0.006	8.502	0.080	0.080	0.000	0.000	0.000	0.000
88	A	293	ALA	0	0.017	0.031	12.344	0.249	0.249	0.000	0.000	0.000	0.000
89	A	294	LYS	1	0.960	1.013	14.518	-0.872	-0.872	0.000	0.000	0.000	0.000
90	A	295	HIS	0	-0.039	-0.029	16.728	-0.133	-0.133	0.000	0.000	0.000	0.000
91	A	296	CYS	0	-0.003	-0.007	12.679	0.369	0.369	0.000	0.000	0.000	0.000
92	A	297	LEU	0	-0.033	0.009	13.434	-0.259	-0.259	0.000	0.000	0.000	0.000
93	A	298	HIS	0	0.036	0.001	12.482	0.136	0.136	0.000	0.000	0.000	0.000
94	A	299	VAL	0	0.020	0.003	10.427	-0.113	-0.113	0.000	0.000	0.000	0.000
95	A	300	VAL	0	-0.035	0.008	10.543	-0.324	-0.324	0.000	0.000	0.000	0.000
96	A	301	GLY	0	0.053	0.032	9.253	0.308	0.308	0.000	0.000	0.000	0.000
97	A	302	PRO	0	-0.018	-0.002	10.297	-0.166	-0.166	0.000	0.000	0.000	0.000
98	A	303	ASN	0	0.031	-0.002	10.163	-0.872	-0.872	0.000	0.000	0.000	0.000
99	A	304	VAL	0	0.024	0.007	10.250	0.445	0.445	0.000	0.000	0.000	0.000
100	A	305	ASN	0	0.005	0.011	8.877	0.714	0.714	0.000	0.000	0.000	0.000
101	A	306	LYS	1	0.822	0.911	12.434	2.309	2.309	0.000	0.000	0.000	0.000
102	A	307	GLY	0	0.011	0.018	14.918	0.232	0.232	0.000	0.000	0.000	0.000
103	A	308	GLU	-1	-0.755	-0.808	14.323	-1.488	-1.488	0.000	0.000	0.000	0.000
104	A	309	ASP	-1	-0.803	-0.887	15.276	-0.961	-0.961	0.000	0.000	0.000	0.000
105	A	310	ILE	0	0.058	0.023	11.124	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	311	GLN	0	-0.013	-0.001	13.897	0.157	0.157	0.000	0.000	0.000	0.000
107	A	312	LEU	0	-0.007	0.003	15.033	0.136	0.136	0.000	0.000	0.000	0.000
108	A	313	LEU	0	-0.017	-0.015	8.281	0.042	0.042	0.000	0.000	0.000	0.000
109	A	314	LYS	1	0.952	0.995	12.257	0.248	0.248	0.000	0.000	0.000	0.000
110	A	315	SER	0	0.025	0.000	14.921	0.148	0.148	0.000	0.000	0.000	0.000
111	A	316	ALA	0	-0.012	0.009	11.239	0.113	0.113	0.000	0.000	0.000	0.000
112	A	317	TYR	0	0.040	-0.013	6.822	0.479	0.479	0.000	0.000	0.000	0.000
113	A	318	GLU	-1	-0.820	-0.893	12.647	0.450	0.450	0.000	0.000	0.000	0.000
114	A	319	ASN	0	-0.050	0.006	14.397	0.107	0.107	0.000	0.000	0.000	0.000
115	A	320	PHE	0	0.021	-0.011	8.852	0.103	0.103	0.000	0.000	0.000	0.000
116	A	321	ASN	0	-0.008	0.012	15.062	0.190	0.190	0.000	0.000	0.000	0.000
117	A	322	GLN	0	-0.015	0.009	18.457	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	323	HIS	0	-0.002	-0.008	17.066	0.053	0.053	0.000	0.000	0.000	0.000
119	A	324	GLU	-1	-0.849	-0.907	18.384	0.856	0.856	0.000	0.000	0.000	0.000
120	A	325	VAL	0	-0.014	-0.019	14.544	0.070	0.070	0.000	0.000	0.000	0.000
121	A	326	LEU	0	-0.028	0.008	12.354	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	327	LEU	0	-0.037	0.000	6.336	0.084	0.084	0.000	0.000	0.000	0.000
123	A	328	ALA	0	0.031	-0.002	7.606	-0.277	-0.277	0.000	0.000	0.000	0.000
124	A	329	PRO	0	-0.015	0.010	3.032	-0.125	1.479	0.166	-0.528	-1.242	0.004
125	A	330	LEU	0	0.002	-0.002	2.523	-5.268	-3.795	0.481	-0.634	-1.320	0.001
126	A	331	LEU	0	0.011	0.003	2.474	-8.395	-7.329	2.064	-1.470	-1.660	-0.019
127	A	332	SER	0	0.053	0.004	5.171	0.658	0.785	-0.001	-0.005	-0.120	0.000
128	A	333	ALA	0	-0.017	0.014	2.701	-1.016	0.350	0.665	-0.671	-1.359	0.004
129	A	334	GLY	0	0.021	0.021	2.199	-8.782	-6.730	3.622	-3.002	-2.673	-0.007
130	A	335	ILE	0	-0.005	-0.010	2.552	9.871	6.665	0.460	3.184	-0.437	0.001
131	A	336	PHE	0	-0.079	-0.039	5.618	2.410	2.410	0.000	0.000	0.000	0.000
132	A	337	GLY	0	0.016	0.028	6.019	1.406	1.406	0.000	0.000	0.000	0.000
133	A	338	ALA	0	0.006	0.011	6.694	1.259	1.259	0.000	0.000	0.000	0.000
134	A	339	ASP	-1	-0.866	-0.938	6.535	-2.572	-2.572	0.000	0.000	0.000	0.000
135	A	340	PRO	0	-0.004	-0.010	3.775	0.565	0.782	0.000	-0.031	-0.185	0.000
136	A	341	ILE	0	-0.003	-0.002	5.897	0.928	0.928	0.000	0.000	0.000	0.000
137	A	342	HIS	0	-0.003	-0.010	9.429	0.330	0.330	0.000	0.000	0.000	0.000
138	A	343	SER	0	0.011	-0.009	5.868	0.641	0.641	0.000	0.000	0.000	0.000
139	A	344	LEU	0	-0.004	0.001	8.217	0.338	0.338	0.000	0.000	0.000	0.000
140	A	345	ARG	1	0.974	0.992	9.291	0.163	0.163	0.000	0.000	0.000	0.000
141	A	346	VAL	0	0.000	0.014	11.150	0.022	0.022	0.000	0.000	0.000	0.000
142	A	347	CYS	0	-0.039	-0.002	9.406	0.174	0.174	0.000	0.000	0.000	0.000
143	A	348	VAL	0	0.006	-0.003	11.529	0.021	0.021	0.000	0.000	0.000	0.000
144	A	349	ASP	-1	-0.858	-0.919	14.355	0.285	0.285	0.000	0.000	0.000	0.000
145	A	350	THR	0	-0.080	-0.027	14.369	-0.131	-0.131	0.000	0.000	0.000	0.000
146	A	351	VAL	0	-0.009	0.007	12.681	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	352	ARG	1	0.918	0.970	15.858	-0.400	-0.400	0.000	0.000	0.000	0.000
148	A	353	THR	0	-0.027	-0.003	17.483	0.005	0.005	0.000	0.000	0.000	0.000
149	A	354	ASN	0	-0.012	0.014	16.264	0.074	0.074	0.000	0.000	0.000	0.000
150	A	355	VAL	0	0.033	0.015	10.746	0.107	0.107	0.000	0.000	0.000	0.000
151	A	356	TYR	0	-0.037	-0.024	9.818	-0.115	-0.115	0.000	0.000	0.000	0.000
152	A	357	LEU	0	0.034	0.006	6.991	0.462	0.462	0.000	0.000	0.000	0.000
153	A	358	ALA	0	-0.008	0.000	2.996	-1.336	-0.783	0.088	-0.170	-0.472	0.000
154	A	359	VAL	0	0.028	0.020	2.745	2.639	5.123	0.591	-1.220	-1.856	-0.012
155	A	360	PHE	0	0.067	0.043	2.470	-10.930	-5.923	6.898	-2.986	-8.919	0.017
156	A	361	ASP	-1	-0.751	-0.823	4.399	-1.718	-1.408	0.002	-0.035	-0.278	0.000
157	A	362	LYS	1	0.879	0.936	6.838	-1.839	-1.839	0.000	0.000	0.000	0.000
158	A	363	ASN	0	0.013	0.002	9.943	-0.052	-0.052	0.000	0.000	0.000	0.000
159	A	364	LEU	0	-0.018	-0.003	3.333	-1.161	-0.512	0.038	-0.183	-0.505	0.000
160	A	365	TYR	0	-0.003	0.004	7.510	-0.142	-0.142	0.000	0.000	0.000	0.000
161	A	366	ASP	-1	-0.765	-0.865	9.193	1.212	1.212	0.000	0.000	0.000	0.000
162	A	367	LYS	1	0.947	1.002	7.253	0.315	0.315	0.000	0.000	0.000	0.000
163	A	368	LEU	0	-0.038	-0.022	5.895	-0.185	-0.185	0.000	0.000	0.000	0.000
164	A	369	VAL	0	0.014	0.009	10.242	-0.202	-0.202	0.000	0.000	0.000	0.000
165	A	370	SER	0	0.014	0.011	13.532	-0.189	-0.189	0.000	0.000	0.000	0.000
166	A	371	SER	0	0.058	0.015	12.351	-0.128	-0.128	0.000	0.000	0.000	0.000
167	A	372	PHE	0	-0.022	-0.017	13.355	-0.083	-0.083	0.000	0.000	0.000	0.000
168	A	373	LEU	0	-0.033	-0.024	15.007	-0.079	-0.079	0.000	0.000	0.000	0.000
169	A	374	GLU	-1	-0.906	-0.937	17.945	0.122	0.122	0.000	0.000	0.000	0.000
170	A	375	MET	0	-0.086	-0.032	13.795	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	376	LYS	1	0.854	0.937	18.886	-0.672	-0.672	0.000	0.000	0.000	0.000
172	A	377	SER	0	-0.060	-0.034	20.584	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	378	GLU	-1	-0.940	-0.960	22.303	0.146	0.146	0.000	0.000	0.000	0.000
174	A	379	LYS	0	0.008	0.020	23.321	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	401	APR	0	-0.055	-0.046	6.507	0.468	0.468	0.000	0.000	0.000	0.000
178	A	501	HOH	0	-0.031	-0.033	13.002	0.041	0.041	0.000	0.000	0.000	0.000
179	A	502	HOH	0	-0.062	-0.040	19.801	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	503	HOH	0	-0.028	-0.029	19.937	-0.044	-0.044	0.000	0.000	0.000	0.000
181	A	504	HOH	0	-0.028	-0.018	19.800	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	505	HOH	0	-0.011	-0.009	1.737	-11.889	-17.169	13.331	-5.034	-3.018	-0.044
183	A	506	HOH	0	-0.015	-0.013	18.776	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	507	HOH	0	0.008	0.000	17.197	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	508	HOH	0	-0.009	-0.022	8.329	-0.162	-0.162	0.000	0.000	0.000	0.000
186	A	509	HOH	0	0.012	0.008	18.983	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	510	HOH	0	-0.071	-0.059	18.966	0.000	0.000	0.000	0.000	0.000	0.000
188	A	511	HOH	0	-0.028	-0.024	6.774	0.219	0.219	0.000	0.000	0.000	0.000
189	A	512	HOH	0	0.001	-0.014	18.355	0.015	0.015	0.000	0.000	0.000	0.000
190	A	513	HOH	0	-0.022	-0.029	13.986	-0.104	-0.104	0.000	0.000	0.000	0.000
191	A	514	HOH	0	0.019	0.026	16.766	0.051	0.051	0.000	0.000	0.000	0.000
192	A	515	HOH	0	-0.004	-0.014	20.070	0.018	0.018	0.000	0.000	0.000	0.000
193	A	516	HOH	0	-0.008	0.001	17.273	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	517	HOH	0	0.001	-0.015	20.214	-0.043	-0.043	0.000	0.000	0.000	0.000
195	A	518	HOH	0	-0.063	-0.057	14.872	0.028	0.028	0.000	0.000	0.000	0.000
196	A	519	HOH	0	-0.018	-0.016	23.569	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	520	HOH	0	-0.041	-0.032	19.239	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	521	HOH	0	0.004	-0.011	18.832	0.025	0.025	0.000	0.000	0.000	0.000
199	A	522	HOH	0	-0.042	-0.037	9.732	0.102	0.102	0.000	0.000	0.000	0.000
200	A	523	HOH	0	-0.020	-0.019	7.758	-0.209	-0.209	0.000	0.000	0.000	0.000
201	A	524	HOH	0	-0.016	-0.014	19.279	0.048	0.048	0.000	0.000	0.000	0.000
202	A	525	HOH	0	-0.021	-0.028	11.981	0.114	0.114	0.000	0.000	0.000	0.000
203	A	526	HOH	0	-0.026	-0.013	11.922	-0.109	-0.109	0.000	0.000	0.000	0.000
204	A	527	HOH	0	-0.009	-0.008	21.593	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	528	HOH	0	-0.022	-0.027	17.825	0.057	0.057	0.000	0.000	0.000	0.000
206	A	529	HOH	0	-0.005	-0.030	15.624	0.000	0.000	0.000	0.000	0.000	0.000
207	A	530	HOH	0	0.021	0.009	12.055	-0.160	-0.160	0.000	0.000	0.000	0.000
208	A	531	HOH	0	-0.054	-0.044	11.877	-0.105	-0.105	0.000	0.000	0.000	0.000
209	A	532	HOH	0	-0.038	-0.050	10.660	-0.124	-0.124	0.000	0.000	0.000	0.000
210	A	533	HOH	0	-0.009	-0.007	14.045	-0.061	-0.061	0.000	0.000	0.000	0.000
211	A	534	HOH	0	-0.044	-0.038	8.893	-0.076	-0.076	0.000	0.000	0.000	0.000
212	A	535	HOH	0	-0.079	-0.057	22.151	0.018	0.018	0.000	0.000	0.000	0.000
213	A	536	HOH	0	0.004	-0.010	14.200	0.004	0.004	0.000	0.000	0.000	0.000
214	A	537	HOH	0	-0.009	0.001	5.376	0.887	0.887	0.000	0.000	0.000	0.000
215	A	538	HOH	0	-0.008	0.004	11.183	0.029	0.029	0.000	0.000	0.000	0.000
216	A	539	HOH	0	0.006	0.000	1.750	-3.808	-9.152	11.267	-3.513	-2.411	0.030
217	A	540	HOH	0	-0.034	-0.024	14.210	-0.055	-0.055	0.000	0.000	0.000	0.000
218	A	541	HOH	0	-0.004	-0.006	1.835	-10.993	-13.482	8.416	-3.442	-2.485	-0.033
219	A	542	HOH	0	-0.032	-0.033	5.013	0.682	0.682	0.000	0.000	0.000	0.000
220	A	543	HOH	0	0.005	-0.004	15.499	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	544	HOH	0	0.008	-0.002	18.519	0.030	0.030	0.000	0.000	0.000	0.000
222	A	545	HOH	0	0.016	0.006	10.855	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	546	HOH	0	-0.004	-0.008	18.816	0.023	0.023	0.000	0.000	0.000	0.000
224	A	547	HOH	0	0.035	0.016	10.799	-0.261	-0.261	0.000	0.000	0.000	0.000
225	A	548	HOH	0	0.016	0.000	2.264	-9.773	-8.309	3.850	-2.135	-3.178	0.016
226	A	549	HOH	0	-0.039	-0.027	12.592	0.027	0.027	0.000	0.000	0.000	0.000
227	A	550	HOH	0	0.003	0.003	12.491	-0.176	-0.176	0.000	0.000	0.000	0.000
228	A	551	HOH	0	-0.024	-0.012	6.685	0.647	0.647	0.000	0.000	0.000	0.000
229	A	552	HOH	0	-0.026	-0.016	5.857	0.032	0.032	0.000	0.000	0.000	0.000
230	A	553	HOH	0	-0.004	-0.003	18.349	0.013	0.013	0.000	0.000	0.000	0.000
231	A	554	HOH	0	0.001	0.011	17.132	0.016	0.016	0.000	0.000	0.000	0.000
232	A	555	HOH	0	-0.001	-0.003	18.750	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	556	HOH	0	-0.025	-0.021	9.902	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	557	HOH	0	0.026	0.015	18.749	-0.045	-0.045	0.000	0.000	0.000	0.000
235	A	558	HOH	0	0.003	-0.008	16.218	0.028	0.028	0.000	0.000	0.000	0.000
236	A	559	HOH	0	-0.027	-0.019	9.673	-0.089	-0.089	0.000	0.000	0.000	0.000
237	A	560	HOH	0	0.004	-0.001	5.238	-0.264	-0.264	0.000	0.000	0.000	0.000
238	A	561	HOH	0	0.009	-0.018	1.789	-15.847	-24.860	21.737	-7.943	-4.781	-0.005
239	A	562	HOH	0	-0.022	-0.027	2.826	-8.096	-5.934	0.416	-1.250	-1.329	-0.014
240	A	563	HOH	0	-0.046	-0.027	23.807	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	564	HOH	0	-0.034	-0.028	29.461	0.002	0.002	0.000	0.000	0.000	0.000
242	A	565	HOH	0	-0.071	-0.044	26.688	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	566	HOH	0	0.009	-0.003	18.057	0.043	0.043	0.000	0.000	0.000	0.000
244	A	567	HOH	0	-0.033	-0.032	13.168	-0.121	-0.121	0.000	0.000	0.000	0.000
245	A	568	HOH	0	-0.025	-0.017	20.044	-0.032	-0.032	0.000	0.000	0.000	0.000
246	A	569	HOH	0	0.011	0.007	14.762	0.030	0.030	0.000	0.000	0.000	0.000
247	A	570	HOH	0	-0.045	-0.028	5.079	-0.735	-0.735	0.000	0.000	0.000	0.000
248	A	571	HOH	0	-0.007	-0.015	22.592	0.003	0.003	0.000	0.000	0.000	0.000
249	A	572	HOH	0	-0.025	-0.017	18.215	0.022	0.022	0.000	0.000	0.000	0.000
250	A	573	HOH	0	0.006	0.002	19.445	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	574	HOH	0	-0.011	-0.007	19.679	0.013	0.013	0.000	0.000	0.000	0.000
252	A	575	HOH	0	-0.005	-0.016	14.553	0.034	0.034	0.000	0.000	0.000	0.000
253	A	576	HOH	0	0.023	0.011	13.650	-0.025	-0.025	0.000	0.000	0.000	0.000
254	A	577	HOH	0	-0.022	-0.016	16.458	0.050	0.050	0.000	0.000	0.000	0.000
255	A	578	HOH	0	-0.006	-0.007	17.575	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	579	HOH	0	-0.040	-0.032	20.246	0.036	0.036	0.000	0.000	0.000	0.000
257	A	580	HOH	0	0.009	0.006	12.072	-0.030	-0.030	0.000	0.000	0.000	0.000
258	A	581	HOH	0	-0.032	-0.024	7.419	0.474	0.474	0.000	0.000	0.000	0.000
259	A	582	HOH	0	-0.041	-0.027	16.386	-0.062	-0.062	0.000	0.000	0.000	0.000
260	A	583	HOH	0	-0.007	-0.007	17.226	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	584	HOH	0	-0.058	-0.039	20.358	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	585	HOH	0	-0.001	-0.011	19.067	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	586	HOH	0	0.006	-0.005	11.170	-0.107	-0.107	0.000	0.000	0.000	0.000
264	A	587	HOH	0	0.000	-0.005	17.676	-0.044	-0.044	0.000	0.000	0.000	0.000
265	A	588	HOH	0	0.007	0.004	20.741	0.008	0.008	0.000	0.000	0.000	0.000
266	A	589	HOH	0	-0.004	-0.011	10.365	0.204	0.204	0.000	0.000	0.000	0.000
267	A	590	HOH	0	-0.046	-0.034	2.439	-0.950	0.259	0.618	-0.878	-0.949	-0.002
268	A	591	HOH	0	-0.017	-0.013	16.177	0.031	0.031	0.000	0.000	0.000	0.000
269	A	592	HOH	0	-0.026	-0.018	19.650	-0.023	-0.023	0.000	0.000	0.000	0.000
270	A	593	HOH	0	-0.003	-0.004	21.914	0.027	0.027	0.000	0.000	0.000	0.000
271	A	594	HOH	0	0.000	-0.007	18.604	0.000	0.000	0.000	0.000	0.000	0.000
272	A	595	HOH	0	-0.029	-0.020	17.821	-0.046	-0.046	0.000	0.000	0.000	0.000
273	A	596	HOH	0	-0.007	-0.005	15.276	-0.025	-0.025	0.000	0.000	0.000	0.000
274	A	597	HOH	0	-0.051	-0.038	18.613	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	598	HOH	0	0.015	0.003	16.270	-0.049	-0.049	0.000	0.000	0.000	0.000
276	A	599	HOH	0	-0.016	-0.007	20.393	0.045	0.045	0.000	0.000	0.000	0.000
277	A	600	HOH	0	0.000	-0.008	9.895	0.243	0.243	0.000	0.000	0.000	0.000
278	A	601	HOH	0	-0.003	-0.011	4.378	-2.118	-2.034	0.000	-0.022	-0.062	0.000
279	A	602	HOH	0	-0.026	-0.012	20.833	0.008	0.008	0.000	0.000	0.000	0.000
280	A	603	HOH	0	0.010	0.001	7.622	0.354	0.354	0.000	0.000	0.000	0.000
281	A	604	HOH	0	0.035	0.019	17.394	0.066	0.066	0.000	0.000	0.000	0.000
282	A	605	HOH	0	-0.010	-0.013	12.597	-0.044	-0.044	0.000	0.000	0.000	0.000
283	A	606	HOH	0	-0.026	-0.018	10.559	0.096	0.096	0.000	0.000	0.000	0.000
284	A	607	HOH	0	0.004	0.001	15.005	-0.102	-0.102	0.000	0.000	0.000	0.000
285	A	608	HOH	0	0.028	0.017	15.141	0.077	0.077	0.000	0.000	0.000	0.000
286	A	609	HOH	0	-0.016	-0.032	2.331	-2.893	-0.323	0.850	-1.698	-1.722	-0.011
287	A	610	HOH	0	0.012	-0.010	1.865	-12.721	-13.690	10.017	-4.896	-4.152	0.014
288	A	611	HOH	0	-0.053	-0.040	11.917	0.042	0.042	0.000	0.000	0.000	0.000
289	A	612	HOH	0	0.019	0.010	13.829	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	613	HOH	0	-0.021	-0.023	15.467	0.044	0.044	0.000	0.000	0.000	0.000
291	A	614	HOH	0	0.023	0.014	18.793	0.025	0.025	0.000	0.000	0.000	0.000
292	A	615	HOH	0	0.000	-0.005	19.592	-0.038	-0.038	0.000	0.000	0.000	0.000
293	A	616	HOH	0	0.032	0.016	3.557	0.549	0.620	0.000	-0.010	-0.060	0.000
294	A	617	HOH	0	-0.004	-0.002	22.222	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	618	HOH	0	-0.017	-0.016	19.866	-0.041	-0.041	0.000	0.000	0.000	0.000
296	A	619	HOH	0	0.028	0.018	20.336	-0.019	-0.019	0.000	0.000	0.000	0.000
297	A	620	HOH	0	-0.020	-0.022	13.777	-0.036	-0.036	0.000	0.000	0.000	0.000
298	A	621	HOH	0	0.009	0.006	21.616	0.017	0.017	0.000	0.000	0.000	0.000
299	A	622	HOH	0	-0.032	-0.021	19.278	-0.023	-0.023	0.000	0.000	0.000	0.000
300	A	623	HOH	0	0.009	0.013	11.884	0.020	0.020	0.000	0.000	0.000	0.000
301	A	624	HOH	0	-0.045	-0.039	21.011	0.011	0.011	0.000	0.000	0.000	0.000
302	A	625	HOH	0	0.038	0.019	21.155	0.021	0.021	0.000	0.000	0.000	0.000
303	A	626	HOH	0	0.017	0.008	22.382	-0.019	-0.019	0.000	0.000	0.000	0.000
304	A	627	HOH	0	-0.032	-0.020	28.814	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	628	HOH	0	-0.047	-0.041	20.260	-0.022	-0.022	0.000	0.000	0.000	0.000
306	A	629	HOH	0	-0.050	-0.044	21.092	-0.020	-0.020	0.000	0.000	0.000	0.000
307	A	630	HOH	0	0.015	-0.003	7.556	-0.190	-0.190	0.000	0.000	0.000	0.000
308	A	631	HOH	0	-0.001	-0.015	15.187	-0.027	-0.027	0.000	0.000	0.000	0.000
309	A	632	HOH	0	-0.007	-0.014	19.081	-0.018	-0.018	0.000	0.000	0.000	0.000
310	A	633	HOH	0	-0.005	-0.004	17.162	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	634	HOH	0	-0.001	-0.008	8.402	0.035	0.035	0.000	0.000	0.000	0.000
312	A	635	HOH	0	-0.011	-0.012	14.411	0.074	0.074	0.000	0.000	0.000	0.000
313	A	636	HOH	0	0.025	0.021	13.197	-0.124	-0.124	0.000	0.000	0.000	0.000
314	A	637	HOH	0	0.016	0.010	28.745	-0.014	-0.014	0.000	0.000	0.000	0.000
315	A	638	HOH	0	-0.008	-0.008	10.631	0.097	0.097	0.000	0.000	0.000	0.000
316	A	639	HOH	0	0.029	0.033	13.869	0.037	0.037	0.000	0.000	0.000	0.000
317	A	640	HOH	0	-0.013	-0.021	16.822	-0.033	-0.033	0.000	0.000	0.000	0.000
318	A	641	HOH	0	-0.004	-0.013	19.017	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	642	HOH	0	-0.001	-0.003	14.574	0.046	0.046	0.000	0.000	0.000	0.000
320	A	643	HOH	0	-0.035	-0.031	13.355	0.003	0.003	0.000	0.000	0.000	0.000
321	A	644	HOH	0	-0.019	-0.019	21.719	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	645	HOH	0	0.013	0.005	24.378	0.015	0.015	0.000	0.000	0.000	0.000
323	A	646	HOH	0	-0.020	-0.018	10.345	0.021	0.021	0.000	0.000	0.000	0.000
324	A	647	HOH	0	-0.020	-0.002	18.953	0.040	0.040	0.000	0.000	0.000	0.000
325	A	648	HOH	0	-0.011	-0.020	13.511	0.008	0.008	0.000	0.000	0.000	0.000
326	A	649	HOH	0	-0.020	-0.015	30.351	0.004	0.004	0.000	0.000	0.000	0.000
327	A	650	HOH	0	-0.011	-0.011	7.637	-0.262	-0.262	0.000	0.000	0.000	0.000
328	A	651	HOH	0	-0.024	-0.018	12.461	0.050	0.050	0.000	0.000	0.000	0.000
329	A	652	HOH	0	-0.035	-0.029	16.290	0.023	0.023	0.000	0.000	0.000	0.000
330	A	653	HOH	0	-0.005	-0.012	19.280	-0.018	-0.018	0.000	0.000	0.000	0.000
331	A	654	HOH	0	-0.011	-0.011	18.500	0.029	0.029	0.000	0.000	0.000	0.000
332	A	655	HOH	0	-0.005	-0.002	21.661	-0.027	-0.027	0.000	0.000	0.000	0.000
333	A	656	HOH	0	0.011	0.003	18.301	0.051	0.051	0.000	0.000	0.000	0.000
334	A	657	HOH	0	-0.036	-0.036	19.500	0.014	0.014	0.000	0.000	0.000	0.000
335	A	658	HOH	0	-0.003	0.002	4.188	-1.314	-1.225	0.000	-0.041	-0.048	0.000
336	A	659	HOH	0	0.035	0.030	8.991	0.248	0.248	0.000	0.000	0.000	0.000
337	A	660	HOH	0	0.027	0.010	6.658	-0.231	-0.231	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #175(A:401:APR )