FMO DATABASE

FMODB ID: 2K33R

Calculation Name: 6WOJ-B-Xray130

Preferred Name:

Target Type:

Ligand Name: adenosine-5-diphosphoribose

ligand 3-letter code: APR

PDB ID: 6WOJ

Chain ID: B

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-09

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	OptHLSideSolv
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	288
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2170148.504974
FMO2-HF: Nuclear repulsion	2094683.897288
FMO2-HF: Total energy	-75464.607686
FMO2-MP2: Total energy	-75680.538185

3D Structure

Snapshot

Ligand structure

APR

Ligand Interaction

Ligand binding energy without solvent (frag 1-170 : frag 171-173)

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.
-401.9720	-396.6208	170.0194	-64.9697	-110.4009	-0.2732

Interactive mode: IFIE and PIEDA for fragment #171(B:201:APR )

Summations of interaction energy for fragment #171(B: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.
-107.226	-90.725	75.652	-36.713	-55.439	-0.00099999999999999

Interaction energy analysis for fragmet #171(B:201:APR )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : 0.012

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	B	3	VAL	1	0.833	0.900	18.236	-1.070	-1.070	0.000	0.000	0.000	0.000
2	B	4	ASN	0	0.118	0.068	15.309	0.078	0.078	0.000	0.000	0.000	0.000
3	B	5	SER	0	-0.021	0.004	16.007	-0.068	-0.068	0.000	0.000	0.000	0.000
4	B	6	PHE	0	0.026	0.021	10.065	0.047	0.047	0.000	0.000	0.000	0.000
5	B	7	SER	0	0.043	0.030	12.804	-0.208	-0.208	0.000	0.000	0.000	0.000
6	B	8	GLY	0	0.000	0.012	12.587	0.261	0.261	0.000	0.000	0.000	0.000
7	B	9	TYR	0	-0.062	-0.044	8.225	0.303	0.303	0.000	0.000	0.000	0.000
8	B	10	LEU	0	-0.014	0.012	12.433	-0.311	-0.311	0.000	0.000	0.000	0.000
9	B	11	LYS	1	0.900	0.950	13.821	-0.858	-0.858	0.000	0.000	0.000	0.000
10	B	12	LEU	0	-0.004	0.022	12.540	-0.103	-0.103	0.000	0.000	0.000	0.000
11	B	13	THR	0	0.077	0.021	16.659	-0.130	-0.130	0.000	0.000	0.000	0.000
12	B	14	ASP	-1	-0.848	-0.913	18.461	0.832	0.832	0.000	0.000	0.000	0.000
13	B	15	ASN	0	-0.099	-0.054	16.790	-0.047	-0.047	0.000	0.000	0.000	0.000
14	B	16	VAL	0	0.027	0.035	12.241	0.162	0.162	0.000	0.000	0.000	0.000
15	B	17	TYR	0	-0.013	-0.016	12.330	-0.172	-0.172	0.000	0.000	0.000	0.000
16	B	18	ILE	0	0.020	0.011	8.316	0.433	0.433	0.000	0.000	0.000	0.000
17	B	19	LYS	1	0.802	0.890	7.701	-3.681	-3.681	0.000	0.000	0.000	0.000
18	B	20	ASN	0	-0.062	-0.022	6.235	0.389	0.389	0.000	0.000	0.000	0.000
19	B	21	ALA	0	-0.005	-0.028	4.983	-1.091	-1.091	0.000	0.000	0.000	0.000
20	B	22	ASP	-1	-0.728	-0.848	1.847	-7.933	-8.333	9.479	-4.158	-4.920	-0.036
21	B	23	ILE	0	0.040	0.008	1.907	-13.565	-18.171	16.936	-5.223	-7.107	0.032
22	B	24	VAL	0	-0.039	-0.019	2.880	-3.628	-2.646	0.061	-0.133	-0.910	0.004
23	B	25	GLU	-1	-0.950	-0.979	4.882	1.912	1.986	-0.001	-0.003	-0.070	0.000
24	B	26	GLU	-1	-0.712	-0.811	6.333	2.727	2.727	0.000	0.000	0.000	0.000
25	B	27	ALA	0	0.020	0.004	7.491	-0.703	-0.703	0.000	0.000	0.000	0.000
26	B	28	LYS	1	0.931	0.954	9.118	-1.378	-1.378	0.000	0.000	0.000	0.000
27	B	29	LYS	1	0.832	0.940	10.408	-2.316	-2.316	0.000	0.000	0.000	0.000
28	B	30	VAL	0	-0.068	-0.031	11.028	-0.239	-0.239	0.000	0.000	0.000	0.000
29	B	31	LYS	1	0.890	0.957	13.535	-1.339	-1.339	0.000	0.000	0.000	0.000
30	B	32	PRO	0	0.051	0.032	11.007	-0.199	-0.199	0.000	0.000	0.000	0.000
31	B	33	THR	0	-0.019	-0.011	14.237	-0.131	-0.131	0.000	0.000	0.000	0.000
32	B	34	VAL	0	0.043	0.012	13.442	-0.134	-0.134	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.034	-0.005	8.501	0.296	0.296	0.000	0.000	0.000	0.000
34	B	36	VAL	0	0.022	0.011	9.011	-0.430	-0.430	0.000	0.000	0.000	0.000
35	B	37	ASN	0	-0.059	-0.048	8.452	1.067	1.067	0.000	0.000	0.000	0.000
36	B	38	ALA	0	0.020	0.029	5.541	-0.228	-0.228	0.000	0.000	0.000	0.000
37	B	39	ALA	0	0.021	0.011	7.487	-0.602	-0.602	0.000	0.000	0.000	0.000
38	B	40	ASN	0	0.056	0.024	10.654	-0.224	-0.224	0.000	0.000	0.000	0.000
39	B	41	VAL	0	0.028	0.025	13.080	0.241	0.241	0.000	0.000	0.000	0.000
40	B	42	TYR	0	-0.011	-0.014	16.612	0.183	0.183	0.000	0.000	0.000	0.000
41	B	43	LEU	0	-0.006	0.002	14.827	0.108	0.108	0.000	0.000	0.000	0.000
42	B	44	LYS	1	0.833	0.933	15.043	0.715	0.715	0.000	0.000	0.000	0.000
43	B	45	HIS	0	0.048	0.025	10.596	-0.512	-0.512	0.000	0.000	0.000	0.000
44	B	46	GLY	0	0.018	0.011	9.937	0.157	0.157	0.000	0.000	0.000	0.000
45	B	47	GLY	0	0.057	0.033	7.345	0.512	0.512	0.000	0.000	0.000	0.000
46	B	48	GLY	0	0.021	0.031	3.369	-1.158	-0.920	0.017	-0.121	-0.135	0.000
47	B	49	VAL	0	0.035	0.003	2.850	-0.992	2.798	2.955	-1.464	-5.281	0.008
48	B	50	ALA	0	0.020	0.021	4.274	-0.800	-0.441	0.012	-0.091	-0.279	0.001
49	B	51	GLY	0	-0.017	-0.002	7.160	0.213	0.213	0.000	0.000	0.000	0.000
50	B	52	ALA	0	-0.003	0.000	3.225	-0.716	-0.165	0.046	-0.149	-0.448	0.000
51	B	53	LEU	0	0.048	0.012	5.069	-0.180	-0.052	-0.001	-0.002	-0.125	0.000
52	B	54	ASN	0	0.048	0.003	7.399	-0.029	-0.029	0.000	0.000	0.000	0.000
53	B	55	LYS	1	0.935	0.984	8.130	0.301	0.301	0.000	0.000	0.000	0.000
54	B	56	ALA	0	-0.011	0.012	7.756	0.048	0.048	0.000	0.000	0.000	0.000
55	B	57	THR	0	0.002	0.006	9.771	0.075	0.075	0.000	0.000	0.000	0.000
56	B	58	ASN	0	-0.012	0.005	12.829	-0.060	-0.060	0.000	0.000	0.000	0.000
57	B	59	ASN	0	0.009	0.005	13.591	-0.089	-0.089	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.044	0.027	15.021	-0.045	-0.045	0.000	0.000	0.000	0.000
59	B	61	MET	0	-0.005	0.019	10.866	-0.038	-0.038	0.000	0.000	0.000	0.000
60	B	62	GLN	0	0.020	0.017	14.545	-0.160	-0.160	0.000	0.000	0.000	0.000
61	B	63	VAL	0	-0.007	0.002	15.904	-0.052	-0.052	0.000	0.000	0.000	0.000
62	B	64	GLU	-1	-0.719	-0.839	17.549	0.273	0.273	0.000	0.000	0.000	0.000
63	B	65	SER	0	0.031	0.012	16.253	-0.024	-0.024	0.000	0.000	0.000	0.000
64	B	66	ASP	-1	-0.730	-0.807	18.628	-0.494	-0.494	0.000	0.000	0.000	0.000
65	B	67	ASP	-1	-0.785	-0.833	21.127	-0.079	-0.079	0.000	0.000	0.000	0.000
66	B	68	TYR	0	0.037	0.003	21.046	0.017	0.017	0.000	0.000	0.000	0.000
67	B	69	ILE	0	-0.050	-0.021	19.344	-0.026	-0.026	0.000	0.000	0.000	0.000
68	B	70	ALA	0	-0.052	-0.019	23.212	-0.018	-0.018	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.031	-0.003	26.358	0.014	0.014	0.000	0.000	0.000	0.000
70	B	72	ASN	0	-0.035	-0.020	24.420	0.023	0.023	0.000	0.000	0.000	0.000
71	B	73	GLY	0	0.019	0.033	24.934	-0.015	-0.015	0.000	0.000	0.000	0.000
72	B	74	PRO	0	-0.018	-0.016	20.567	0.016	0.016	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.050	0.035	15.954	0.028	0.028	0.000	0.000	0.000	0.000
74	B	76	LYS	1	0.925	0.972	18.669	0.435	0.435	0.000	0.000	0.000	0.000
75	B	77	VAL	0	0.007	0.006	14.195	0.010	0.010	0.000	0.000	0.000	0.000
76	B	78	GLY	0	0.009	0.019	14.396	0.116	0.116	0.000	0.000	0.000	0.000
77	B	79	GLY	0	-0.006	0.019	15.339	0.166	0.166	0.000	0.000	0.000	0.000
78	B	80	SER	0	-0.031	-0.042	14.908	-0.035	-0.035	0.000	0.000	0.000	0.000
79	B	81	CYS	0	-0.023	0.017	16.401	-0.018	-0.018	0.000	0.000	0.000	0.000
80	B	82	VAL	0	-0.002	-0.002	16.965	0.097	0.097	0.000	0.000	0.000	0.000
81	B	83	LEU	0	-0.004	0.011	17.239	-0.073	-0.073	0.000	0.000	0.000	0.000
82	B	84	SER	0	0.036	0.007	17.797	0.150	0.150	0.000	0.000	0.000	0.000
83	B	85	GLY	0	-0.031	-0.008	14.186	0.026	0.026	0.000	0.000	0.000	0.000
84	B	86	HIS	0	0.002	0.008	13.657	0.100	0.100	0.000	0.000	0.000	0.000
85	B	87	ASN	0	-0.018	-0.025	12.667	0.038	0.038	0.000	0.000	0.000	0.000
86	B	88	LEU	0	-0.011	-0.003	8.176	0.091	0.091	0.000	0.000	0.000	0.000
87	B	89	ALA	0	0.040	0.029	11.829	0.236	0.236	0.000	0.000	0.000	0.000
88	B	90	LYS	1	0.918	1.003	14.202	-0.778	-0.778	0.000	0.000	0.000	0.000
89	B	91	HIS	0	-0.012	-0.019	16.680	-0.127	-0.127	0.000	0.000	0.000	0.000
90	B	92	CYS	0	-0.015	0.002	12.483	0.332	0.332	0.000	0.000	0.000	0.000
91	B	93	LEU	0	-0.033	0.004	13.540	-0.213	-0.213	0.000	0.000	0.000	0.000
92	B	94	HIS	0	0.033	-0.002	12.349	0.073	0.073	0.000	0.000	0.000	0.000
93	B	95	VAL	0	0.033	0.010	10.346	-0.059	-0.059	0.000	0.000	0.000	0.000
94	B	96	VAL	0	-0.036	0.012	10.466	-0.319	-0.319	0.000	0.000	0.000	0.000
95	B	97	GLY	0	0.057	0.025	9.192	0.278	0.278	0.000	0.000	0.000	0.000
96	B	98	PRO	0	-0.014	0.001	10.230	-0.111	-0.111	0.000	0.000	0.000	0.000
97	B	99	ASN	0	0.001	-0.008	10.238	-0.819	-0.819	0.000	0.000	0.000	0.000
98	B	100	VAL	0	0.020	0.009	9.882	0.444	0.444	0.000	0.000	0.000	0.000
99	B	101	ASN	0	0.010	0.014	9.181	0.620	0.620	0.000	0.000	0.000	0.000
100	B	102	LYS	1	0.810	0.910	12.680	2.359	2.359	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.002	0.004	15.090	0.217	0.217	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.787	-0.848	14.347	-1.677	-1.677	0.000	0.000	0.000	0.000
103	B	105	ASP	-1	-0.857	-0.942	15.305	-1.040	-1.040	0.000	0.000	0.000	0.000
104	B	106	ILE	0	0.088	0.035	11.247	-0.040	-0.040	0.000	0.000	0.000	0.000
105	B	107	GLN	0	-0.034	-0.026	13.889	0.002	0.002	0.000	0.000	0.000	0.000
106	B	108	LEU	0	0.014	0.012	14.963	0.142	0.142	0.000	0.000	0.000	0.000
107	B	109	LEU	0	0.002	-0.006	8.200	0.083	0.083	0.000	0.000	0.000	0.000
108	B	110	LYS	1	0.912	0.956	12.303	0.421	0.421	0.000	0.000	0.000	0.000
109	B	111	SER	0	0.061	0.040	14.990	0.106	0.106	0.000	0.000	0.000	0.000
110	B	112	ALA	0	0.012	0.017	11.194	0.115	0.115	0.000	0.000	0.000	0.000
111	B	113	TYR	0	0.047	0.001	6.823	0.456	0.456	0.000	0.000	0.000	0.000
112	B	114	GLU	-1	-0.884	-0.922	12.652	0.148	0.148	0.000	0.000	0.000	0.000
113	B	115	ASN	0	-0.028	0.007	14.383	0.098	0.098	0.000	0.000	0.000	0.000
114	B	116	PHE	0	0.012	-0.017	8.758	0.104	0.104	0.000	0.000	0.000	0.000
115	B	117	ASN	0	-0.007	0.004	15.117	0.183	0.183	0.000	0.000	0.000	0.000
116	B	118	GLN	0	-0.023	0.007	18.528	-0.033	-0.033	0.000	0.000	0.000	0.000
117	B	119	HIS	0	-0.015	-0.017	17.007	0.074	0.074	0.000	0.000	0.000	0.000
118	B	120	GLU	-1	-0.816	-0.867	18.497	0.824	0.824	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.038	-0.040	14.550	0.067	0.067	0.000	0.000	0.000	0.000
120	B	122	LEU	0	-0.007	0.018	12.133	-0.062	-0.062	0.000	0.000	0.000	0.000
121	B	123	LEU	0	-0.040	0.012	6.138	0.036	0.036	0.000	0.000	0.000	0.000
122	B	124	ALA	0	0.035	0.004	7.588	-0.378	-0.378	0.000	0.000	0.000	0.000
123	B	125	PRO	0	0.008	0.019	3.051	-0.086	1.516	0.176	-0.530	-1.248	0.003
124	B	126	LEU	0	-0.011	-0.006	2.660	-5.046	-3.579	0.398	-0.606	-1.259	0.000
125	B	127	LEU	0	-0.001	-0.004	2.647	-8.352	-6.849	0.960	-1.197	-1.265	-0.015
126	B	128	SER	0	0.062	0.003	5.242	0.651	0.781	-0.001	-0.006	-0.122	0.000
127	B	129	ALA	0	-0.018	0.009	2.694	-0.600	0.674	0.600	-0.563	-1.311	0.002
128	B	130	GLY	0	0.032	0.040	2.519	-6.733	-4.898	1.510	-1.478	-1.867	-0.009
129	B	131	ILE	0	-0.019	-0.009	2.839	6.889	6.051	0.243	1.003	-0.408	0.001
130	B	132	PHE	0	-0.073	-0.042	5.788	2.295	2.295	0.000	0.000	0.000	0.000
131	B	133	GLY	0	0.047	0.030	6.045	1.396	1.396	0.000	0.000	0.000	0.000
132	B	134	ALA	0	-0.010	-0.004	6.902	1.096	1.096	0.000	0.000	0.000	0.000
133	B	135	ASP	-1	-0.794	-0.895	6.323	-2.616	-2.616	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.008	-0.002	3.928	0.485	0.661	-0.001	-0.019	-0.156	0.000
135	B	137	ILE	0	-0.008	0.001	6.085	0.952	0.952	0.000	0.000	0.000	0.000
136	B	138	HIS	0	0.069	0.048	9.517	0.358	0.358	0.000	0.000	0.000	0.000
137	B	139	SER	0	0.033	-0.001	6.004	0.767	0.767	0.000	0.000	0.000	0.000
138	B	140	LEU	0	0.011	-0.001	8.374	0.404	0.404	0.000	0.000	0.000	0.000
139	B	141	ARG	1	0.847	0.952	9.383	-0.345	-0.345	0.000	0.000	0.000	0.000
140	B	142	VAL	0	-0.056	-0.028	11.402	0.020	0.020	0.000	0.000	0.000	0.000
141	B	143	CYS	0	-0.006	0.006	9.428	0.192	0.192	0.000	0.000	0.000	0.000
142	B	144	VAL	0	-0.014	0.003	11.576	0.055	0.055	0.000	0.000	0.000	0.000
143	B	145	ASP	-1	-0.790	-0.848	14.377	0.229	0.229	0.000	0.000	0.000	0.000
144	B	146	THR	0	-0.095	-0.035	14.550	-0.124	-0.124	0.000	0.000	0.000	0.000
145	B	147	VAL	0	-0.001	0.011	12.557	-0.038	-0.038	0.000	0.000	0.000	0.000
146	B	148	ARG	1	0.908	0.970	15.881	-0.363	-0.363	0.000	0.000	0.000	0.000
147	B	149	THR	0	-0.018	0.010	17.475	0.017	0.017	0.000	0.000	0.000	0.000
148	B	150	ASN	0	0.009	0.036	16.279	0.076	0.076	0.000	0.000	0.000	0.000
149	B	151	VAL	0	0.041	0.019	10.580	0.074	0.074	0.000	0.000	0.000	0.000
150	B	152	TYR	0	-0.035	-0.026	9.838	-0.094	-0.094	0.000	0.000	0.000	0.000
151	B	153	LEU	0	0.018	0.002	6.967	0.429	0.429	0.000	0.000	0.000	0.000
152	B	154	ALA	0	-0.005	-0.001	3.310	-1.127	-0.614	0.026	-0.130	-0.409	0.000
153	B	155	VAL	0	0.028	0.025	2.623	2.120	4.799	0.887	-1.387	-2.179	-0.014
154	B	156	PHE	0	0.046	0.036	2.563	-12.757	-6.378	5.237	-3.005	-8.611	0.023
155	B	157	ASP	-1	-0.780	-0.849	4.351	-1.826	-1.430	0.006	-0.052	-0.350	0.000
156	B	158	LYS	1	0.849	0.908	6.715	-2.027	-2.027	0.000	0.000	0.000	0.000
157	B	159	ASN	0	-0.009	-0.017	9.895	-0.120	-0.120	0.000	0.000	0.000	0.000
158	B	160	LEU	0	0.033	0.023	2.986	-1.292	-0.454	0.118	-0.254	-0.702	0.000
159	B	161	TYR	0	0.040	0.021	7.101	-0.246	-0.246	0.000	0.000	0.000	0.000
160	B	162	ASP	-1	-0.724	-0.831	8.959	1.284	1.284	0.000	0.000	0.000	0.000
161	B	163	LYS	1	0.961	0.999	9.154	-0.076	-0.076	0.000	0.000	0.000	0.000
162	B	164	LEU	0	-0.013	0.013	5.681	-0.139	-0.139	0.000	0.000	0.000	0.000
163	B	165	VAL	0	-0.016	-0.008	10.070	-0.196	-0.196	0.000	0.000	0.000	0.000
164	B	166	SER	0	-0.025	-0.028	13.326	-0.225	-0.225	0.000	0.000	0.000	0.000
165	B	167	SER	0	-0.006	-0.020	12.339	-0.186	-0.186	0.000	0.000	0.000	0.000
166	B	168	PHE	0	-0.034	-0.012	13.588	-0.068	-0.068	0.000	0.000	0.000	0.000
167	B	169	LEU	0	0.056	0.009	15.278	-0.086	-0.086	0.000	0.000	0.000	0.000
168	B	170	GLU	-1	-1.011	-0.974	16.715	0.026	0.026	0.000	0.000	0.000	0.000
169	B	171	MET	0	-0.056	-0.047	19.052	-0.023	-0.023	0.000	0.000	0.000	0.000
170	B	172	LYS	0	0.004	0.048	21.027	0.134	0.134	0.000	0.000	0.000	0.000
173	B	203	APR	0	-0.059	-0.022	6.535	0.608	0.608	0.000	0.000	0.000	0.000
174	B	301	HOH	0	-0.031	-0.049	10.657	-0.113	-0.113	0.000	0.000	0.000	0.000
175	B	302	HOH	0	-0.051	-0.045	26.963	-0.008	-0.008	0.000	0.000	0.000	0.000
176	B	303	HOH	0	-0.015	-0.014	16.064	-0.021	-0.021	0.000	0.000	0.000	0.000
177	B	304	HOH	0	-0.036	-0.024	11.403	0.049	0.049	0.000	0.000	0.000	0.000
178	B	305	HOH	0	-0.042	-0.040	15.706	0.026	0.026	0.000	0.000	0.000	0.000
179	B	306	HOH	0	-0.038	-0.033	12.405	0.047	0.047	0.000	0.000	0.000	0.000
180	B	307	HOH	0	-0.051	-0.057	2.542	-8.621	-6.246	1.307	-1.610	-2.072	-0.024
181	B	308	HOH	0	-0.016	-0.013	19.924	-0.039	-0.039	0.000	0.000	0.000	0.000
182	B	309	HOH	0	-0.011	-0.012	19.142	-0.017	-0.017	0.000	0.000	0.000	0.000
183	B	310	HOH	0	-0.020	-0.015	12.596	-0.126	-0.126	0.000	0.000	0.000	0.000
184	B	311	HOH	0	-0.022	-0.030	5.395	0.846	0.846	0.000	0.000	0.000	0.000
185	B	312	HOH	0	-0.027	-0.030	20.347	-0.027	-0.027	0.000	0.000	0.000	0.000
186	B	313	HOH	0	-0.040	-0.028	13.496	-0.023	-0.023	0.000	0.000	0.000	0.000
187	B	314	HOH	0	-0.031	-0.024	5.584	0.193	0.193	0.000	0.000	0.000	0.000
188	B	315	HOH	0	-0.006	-0.015	2.054	-13.017	-13.532	6.514	-2.970	-3.028	-0.036
189	B	316	HOH	0	-0.013	-0.008	19.181	0.006	0.006	0.000	0.000	0.000	0.000
190	B	317	HOH	0	0.015	0.009	20.096	-0.027	-0.027	0.000	0.000	0.000	0.000
191	B	318	HOH	0	-0.064	-0.049	12.982	0.020	0.020	0.000	0.000	0.000	0.000
192	B	319	HOH	0	-0.020	-0.021	14.646	-0.012	-0.012	0.000	0.000	0.000	0.000
193	B	320	HOH	0	-0.016	-0.026	19.199	-0.004	-0.004	0.000	0.000	0.000	0.000
194	B	321	HOH	0	-0.033	-0.031	20.871	0.029	0.029	0.000	0.000	0.000	0.000
195	B	322	HOH	0	-0.058	-0.035	13.104	-0.021	-0.021	0.000	0.000	0.000	0.000
196	B	323	HOH	0	-0.046	-0.040	20.395	-0.034	-0.034	0.000	0.000	0.000	0.000
197	B	324	HOH	0	-0.037	-0.031	16.086	-0.018	-0.018	0.000	0.000	0.000	0.000
198	B	325	HOH	0	-0.008	-0.033	15.403	0.000	0.000	0.000	0.000	0.000	0.000
199	B	326	HOH	0	-0.021	-0.015	19.433	0.045	0.045	0.000	0.000	0.000	0.000
200	B	327	HOH	0	0.009	-0.001	12.094	0.139	0.139	0.000	0.000	0.000	0.000
201	B	328	HOH	0	-0.042	-0.035	12.691	0.021	0.021	0.000	0.000	0.000	0.000
202	B	329	HOH	0	-0.020	-0.010	17.155	0.045	0.045	0.000	0.000	0.000	0.000
203	B	330	HOH	0	-0.032	-0.024	17.269	-0.037	-0.037	0.000	0.000	0.000	0.000
204	B	331	HOH	0	-0.034	-0.036	17.671	0.012	0.012	0.000	0.000	0.000	0.000
205	B	332	HOH	0	-0.041	-0.033	23.786	-0.007	-0.007	0.000	0.000	0.000	0.000
206	B	333	HOH	0	0.024	0.017	13.920	0.074	0.074	0.000	0.000	0.000	0.000
207	B	334	HOH	0	-0.042	-0.032	19.136	-0.008	-0.008	0.000	0.000	0.000	0.000
208	B	335	HOH	0	0.027	0.013	7.007	0.182	0.182	0.000	0.000	0.000	0.000
209	B	336	HOH	0	-0.012	-0.021	14.590	0.045	0.045	0.000	0.000	0.000	0.000
210	B	337	HOH	0	-0.066	-0.045	26.693	0.010	0.010	0.000	0.000	0.000	0.000
211	B	338	HOH	0	-0.027	-0.029	19.890	0.035	0.035	0.000	0.000	0.000	0.000
212	B	339	HOH	0	0.019	0.019	17.825	0.066	0.066	0.000	0.000	0.000	0.000
213	B	340	HOH	0	-0.038	-0.033	17.155	-0.016	-0.016	0.000	0.000	0.000	0.000
214	B	341	HOH	0	-0.039	-0.036	4.746	0.444	0.458	-0.001	-0.001	-0.012	0.000
215	B	342	HOH	0	-0.030	-0.025	19.326	0.003	0.003	0.000	0.000	0.000	0.000
216	B	343	HOH	0	-0.021	-0.009	10.023	0.102	0.102	0.000	0.000	0.000	0.000
217	B	344	HOH	0	-0.014	-0.010	13.587	-0.082	-0.082	0.000	0.000	0.000	0.000
218	B	345	HOH	0	0.012	0.007	17.119	0.016	0.016	0.000	0.000	0.000	0.000
219	B	346	HOH	0	-0.005	-0.011	18.301	-0.016	-0.016	0.000	0.000	0.000	0.000
220	B	347	HOH	0	0.016	-0.003	10.881	0.127	0.127	0.000	0.000	0.000	0.000
221	B	348	HOH	0	-0.038	-0.028	7.359	0.478	0.478	0.000	0.000	0.000	0.000
222	B	349	HOH	0	-0.013	-0.015	17.264	-0.039	-0.039	0.000	0.000	0.000	0.000
223	B	350	HOH	0	-0.050	-0.042	22.261	-0.004	-0.004	0.000	0.000	0.000	0.000
224	B	351	HOH	0	0.006	-0.004	4.228	-2.032	-1.917	0.000	-0.044	-0.072	0.000
225	B	352	HOH	0	0.005	0.002	19.755	-0.021	-0.021	0.000	0.000	0.000	0.000
226	B	353	HOH	0	0.006	-0.021	1.732	-11.546	-16.842	14.677	-5.626	-3.755	0.021
227	B	354	HOH	0	-0.051	-0.038	18.053	-0.032	-0.032	0.000	0.000	0.000	0.000
228	B	355	HOH	0	0.024	0.018	24.271	0.003	0.003	0.000	0.000	0.000	0.000
229	B	356	HOH	0	-0.028	-0.021	6.629	0.297	0.297	0.000	0.000	0.000	0.000
230	B	357	HOH	0	0.033	0.012	9.705	-0.061	-0.061	0.000	0.000	0.000	0.000
231	B	358	HOH	0	-0.029	-0.024	11.614	-0.099	-0.099	0.000	0.000	0.000	0.000
232	B	359	HOH	0	0.018	0.009	18.498	0.032	0.032	0.000	0.000	0.000	0.000
233	B	360	HOH	0	-0.037	-0.027	6.606	-0.041	-0.041	0.000	0.000	0.000	0.000
234	B	361	HOH	0	-0.011	-0.017	9.160	0.012	0.012	0.000	0.000	0.000	0.000
235	B	362	HOH	0	0.013	-0.004	2.277	-9.441	-8.068	4.536	-2.447	-3.462	0.015
236	B	363	HOH	0	-0.039	-0.052	15.573	-0.042	-0.042	0.000	0.000	0.000	0.000
237	B	364	HOH	0	-0.049	-0.039	8.773	-0.081	-0.081	0.000	0.000	0.000	0.000
238	B	365	HOH	0	-0.045	-0.034	23.556	0.007	0.007	0.000	0.000	0.000	0.000
239	B	366	HOH	0	0.001	-0.020	11.281	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	367	HOH	0	-0.043	-0.028	26.820	0.005	0.005	0.000	0.000	0.000	0.000
241	B	368	HOH	0	-0.011	-0.011	22.011	-0.010	-0.010	0.000	0.000	0.000	0.000
242	B	369	HOH	0	0.016	0.010	1.824	-4.678	-8.213	8.414	-2.710	-2.170	0.027
243	B	370	HOH	0	-0.041	-0.035	4.837	-0.223	-0.223	0.000	0.000	0.000	0.000
244	B	371	HOH	0	-0.014	-0.030	22.081	0.031	0.031	0.000	0.000	0.000	0.000
245	B	372	HOH	0	-0.043	-0.037	7.463	-0.249	-0.249	0.000	0.000	0.000	0.000
246	B	373	HOH	0	-0.043	-0.030	5.088	-0.234	-0.234	0.000	0.000	0.000	0.000
247	B	374	HOH	0	-0.027	-0.018	19.166	-0.038	-0.038	0.000	0.000	0.000	0.000
248	B	375	HOH	0	-0.067	-0.049	22.258	0.020	0.020	0.000	0.000	0.000	0.000
249	B	376	HOH	0	-0.007	-0.012	20.505	-0.012	-0.012	0.000	0.000	0.000	0.000
250	B	377	HOH	0	-0.043	-0.037	14.340	-0.081	-0.081	0.000	0.000	0.000	0.000
251	B	378	HOH	0	-0.007	0.000	24.880	0.004	0.004	0.000	0.000	0.000	0.000
252	B	379	HOH	0	-0.004	-0.028	14.006	-0.006	-0.006	0.000	0.000	0.000	0.000
253	B	380	HOH	0	-0.041	-0.028	17.345	-0.054	-0.054	0.000	0.000	0.000	0.000
254	B	381	HOH	0	-0.018	-0.017	20.896	0.009	0.009	0.000	0.000	0.000	0.000
255	B	382	HOH	0	-0.005	0.000	19.340	-0.004	-0.004	0.000	0.000	0.000	0.000
256	B	383	HOH	0	-0.038	-0.030	9.357	0.070	0.070	0.000	0.000	0.000	0.000
257	B	384	HOH	0	0.009	0.007	16.772	-0.044	-0.044	0.000	0.000	0.000	0.000
258	B	385	HOH	0	-0.052	-0.038	5.383	-0.473	-0.473	0.000	0.000	0.000	0.000
259	B	386	HOH	0	-0.023	-0.031	19.721	-0.034	-0.034	0.000	0.000	0.000	0.000
260	B	387	HOH	0	0.002	-0.002	19.899	0.009	0.009	0.000	0.000	0.000	0.000
261	B	388	HOH	0	-0.025	-0.028	22.623	0.000	0.000	0.000	0.000	0.000	0.000
262	B	389	HOH	0	-0.027	-0.034	15.143	0.095	0.095	0.000	0.000	0.000	0.000
263	B	390	HOH	0	-0.009	-0.013	22.764	0.006	0.006	0.000	0.000	0.000	0.000
264	B	391	HOH	0	-0.014	-0.018	19.565	-0.027	-0.027	0.000	0.000	0.000	0.000
265	B	392	HOH	0	-0.031	-0.035	2.496	-3.533	-0.739	0.541	-1.712	-1.623	-0.004
266	B	393	HOH	0	-0.004	0.002	15.154	-0.027	-0.027	0.000	0.000	0.000	0.000
267	B	394	HOH	0	-0.021	-0.018	20.474	-0.021	-0.021	0.000	0.000	0.000	0.000
268	B	395	HOH	0	0.003	-0.005	15.965	0.008	0.008	0.000	0.000	0.000	0.000
269	B	396	HOH	0	0.024	0.014	18.850	0.019	0.019	0.000	0.000	0.000	0.000
270	B	397	HOH	0	-0.008	-0.009	18.720	0.031	0.031	0.000	0.000	0.000	0.000
271	B	398	HOH	0	0.002	-0.017	13.435	0.033	0.033	0.000	0.000	0.000	0.000
272	B	399	HOH	0	-0.009	-0.011	18.816	-0.010	-0.010	0.000	0.000	0.000	0.000
273	B	400	HOH	0	0.027	0.017	17.027	0.059	0.059	0.000	0.000	0.000	0.000
274	B	401	HOH	0	0.015	0.014	21.329	0.024	0.024	0.000	0.000	0.000	0.000
275	B	402	HOH	0	0.025	0.015	16.541	0.073	0.073	0.000	0.000	0.000	0.000
276	B	403	HOH	0	-0.043	-0.029	24.751	-0.017	-0.017	0.000	0.000	0.000	0.000
277	B	404	HOH	0	0.027	0.020	10.802	0.000	0.000	0.000	0.000	0.000	0.000
278	B	405	HOH	0	-0.023	-0.024	19.839	0.041	0.041	0.000	0.000	0.000	0.000
279	B	406	HOH	0	-0.005	-0.016	14.430	0.079	0.079	0.000	0.000	0.000	0.000
280	B	407	HOH	0	0.016	0.009	18.014	0.040	0.040	0.000	0.000	0.000	0.000
281	B	408	HOH	0	0.008	-0.001	3.331	0.487	0.593	0.001	-0.025	-0.083	0.000
282	B	409	HOH	0	-0.010	0.000	11.701	-0.123	-0.123	0.000	0.000	0.000	0.000
283	B	410	HOH	0	0.002	-0.010	8.099	0.044	0.044	0.000	0.000	0.000	0.000
284	B	411	HOH	0	-0.014	-0.003	16.653	0.035	0.035	0.000	0.000	0.000	0.000
285	B	412	HOH	0	0.013	0.011	14.116	-0.080	-0.080	0.000	0.000	0.000	0.000
286	B	413	HOH	0	-0.039	-0.044	13.608	-0.090	-0.090	0.000	0.000	0.000	0.000
287	B	414	HOH	0	-0.034	-0.028	13.437	-0.032	-0.032	0.000	0.000	0.000	0.000
288	B	415	HOH	0	-0.021	-0.016	9.443	0.188	0.188	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #171(B:201:APR )