FMO DATABASE

FMODB ID: P76QK

Calculation Name: 1V8H-A-Xray20

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V8H

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SME6

Base Structure: X-ray

Registration Date: 2018-06-07

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	221
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-999707.195842
FMO2-HF: Nuclear repulsion	951187.402501
FMO2-HF: Total energy	-48519.793341
FMO2-MP2: Total energy	-48661.594042

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-71.814	-59.088	10.015	-11.128	-11.615	-0.115

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.906

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].
3	A	4	ARG	1	0.897	0.914	3.795	35.006	36.359	-0.017	-0.538	-0.798	0.001
4	A	5	THR	0	0.014	0.003	5.969	2.879	2.879	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.022	0.000	8.155	0.218	0.218	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.006	0.007	11.481	0.579	0.579	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.889	0.924	13.805	14.964	14.964	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.022	0.022	17.536	0.001	0.001	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.019	0.020	20.818	0.296	0.296	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.084	0.010	23.931	0.083	0.083	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.017	0.017	23.245	-0.245	-0.245	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.981	1.000	23.971	10.320	10.320	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.003	0.028	25.584	0.475	0.475	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.932	0.971	28.530	8.969	8.969	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.026	0.011	31.105	-0.142	-0.142	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.016	-0.027	31.615	0.272	0.272	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.859	-0.903	30.660	-9.319	-9.319	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.887	-0.927	28.131	-10.604	-10.604	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.046	-0.030	21.804	0.046	0.046	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.887	0.935	22.504	11.236	11.236	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.030	0.032	15.893	-0.092	-0.092	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.032	-0.018	17.588	0.046	0.046	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.045	0.012	11.291	-0.435	-0.435	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.002	0.009	12.937	0.556	0.556	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.020	0.015	8.715	-1.771	-1.771	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.017	0.025	8.531	-0.616	-0.616	0.000	0.000	0.000	0.000
27	A	28	HIS	0	-0.015	-0.032	6.698	-2.197	-2.197	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.066	0.058	9.288	2.649	2.649	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.026	-0.012	11.471	0.928	0.928	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.732	-0.826	13.049	-16.741	-16.741	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.035	-0.012	15.071	-0.521	-0.521	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.034	0.020	17.864	0.202	0.202	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.055	-0.018	18.885	0.559	0.559	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.890	0.957	17.763	17.136	17.136	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.826	0.892	21.826	11.349	11.349	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.766	-0.869	21.470	-13.579	-13.579	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.002	-0.021	23.261	0.513	0.513	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.953	-0.962	25.509	-11.571	-11.571	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.012	0.004	26.510	0.377	0.377	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.879	0.934	20.602	14.836	14.836	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.030	-0.009	21.544	-0.319	-0.319	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.028	0.029	16.276	-0.412	-0.412	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.032	0.008	14.798	0.264	0.264	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.064	0.040	15.054	-0.895	-0.895	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.826	0.915	5.734	41.937	41.937	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.022	-0.003	11.701	-0.190	-0.190	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.019	0.016	8.630	-0.495	-0.495	0.000	0.000	0.000	0.000
48	A	49	ASN	0	0.056	0.030	10.950	0.792	0.792	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.020	-0.003	11.766	1.796	1.796	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.018	0.019	11.215	-2.410	-2.410	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.782	-0.858	12.095	-18.463	-18.463	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.002	-0.001	12.892	-1.433	-1.433	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.001	0.006	14.167	0.986	0.986	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.003	-0.002	16.691	-0.457	-0.457	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.803	-0.880	19.305	-13.040	-13.040	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.006	-0.004	18.398	0.423	0.423	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.946	-0.962	19.400	-11.939	-11.939	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.766	0.867	17.139	16.176	16.176	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.028	0.019	18.983	0.733	0.733	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.010	-0.007	18.530	0.604	0.604	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.777	-0.866	16.852	-16.782	-16.782	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.006	0.006	16.216	0.985	0.985	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.961	0.982	15.949	13.009	13.009	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.053	-0.022	13.976	0.981	0.981	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.087	0.057	16.969	0.826	0.826	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.014	0.001	17.121	-0.950	-0.950	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.008	0.010	18.843	0.643	0.643	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.035	-0.006	15.500	0.521	0.521	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.039	0.010	17.840	0.205	0.205	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.005	0.017	14.488	-1.034	-1.034	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.060	-0.033	12.607	-0.899	-0.899	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.014	0.023	11.977	1.237	1.237	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.034	0.010	14.041	-1.031	-1.031	0.000	0.000	0.000	0.000
74	A	75	TYR	0	0.029	0.010	11.867	1.318	1.318	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.016	0.003	16.686	-0.125	-0.125	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.002	0.003	15.654	0.110	0.110	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.925	0.971	20.851	10.981	10.981	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.030	0.029	19.585	-0.202	-0.202	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.999	1.012	25.133	9.579	9.579	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.007	0.005	27.110	-0.236	-0.236	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.872	-0.898	27.787	-9.646	-9.646	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.941	0.981	27.692	9.934	9.934	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.042	0.024	25.636	-0.355	-0.355	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.032	0.019	22.626	0.177	0.177	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.035	-0.025	16.109	-0.174	-0.174	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.023	0.025	16.076	0.021	0.021	0.000	0.000	0.000	0.000
87	A	88	THR	0	0.009	0.012	11.029	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.045	-0.025	10.825	0.943	0.943	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.981	0.997	8.062	21.451	21.451	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.017	-0.008	7.155	2.953	2.953	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.943	0.987	6.717	20.174	20.174	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.719	-0.832	6.823	-36.904	-36.904	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.045	-0.041	8.867	-0.504	-0.504	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.751	-0.852	8.508	-26.535	-26.535	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.026	0.008	8.424	0.327	0.327	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.812	-0.907	2.400	-103.877	-98.959	2.698	-4.066	-3.551	-0.050
97	A	98	THR	0	-0.069	-0.043	2.539	6.409	8.387	0.266	-0.918	-1.326	-0.005
98	A	99	GLY	0	0.007	0.022	2.245	-22.617	-20.999	5.639	-3.772	-3.486	-0.040
99	A	100	GLU	-1	-0.905	-0.956	3.993	-25.121	-25.022	-0.001	-0.002	-0.096	0.000
100	A	101	ALA	0	-0.006	0.019	6.132	-0.857	-0.857	0.000	0.000	0.000	0.000
101	A	102	SER	0	0.042	0.003	9.224	1.345	1.345	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.053	-0.015	12.715	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.888	0.944	16.188	14.831	14.831	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.017	0.017	19.540	0.175	0.175	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.908	-0.947	22.549	-11.711	-11.711	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.008	-0.010	25.778	0.093	0.093	0.000	0.000	0.000	0.000
107	A	0	NME	0	-0.043	-0.011	29.073	0.043	0.043	0.000	0.000	0.000	0.000
108	A	109	HOH	0	-0.004	-0.024	13.996	0.340	0.340	0.000	0.000	0.000	0.000
109	A	110	HOH	0	0.028	0.019	19.755	-0.283	-0.283	0.000	0.000	0.000	0.000
110	A	112	HOH	0	-0.066	-0.051	18.292	0.292	0.292	0.000	0.000	0.000	0.000
111	A	114	HOH	0	-0.006	-0.019	18.556	0.280	0.280	0.000	0.000	0.000	0.000
112	A	115	HOH	0	-0.041	-0.034	10.942	-0.708	-0.708	0.000	0.000	0.000	0.000
113	A	116	HOH	0	-0.035	-0.024	13.490	0.656	0.656	0.000	0.000	0.000	0.000
114	A	117	HOH	0	0.011	0.012	22.401	0.101	0.101	0.000	0.000	0.000	0.000
115	A	118	HOH	0	0.010	0.004	14.146	-0.056	-0.056	0.000	0.000	0.000	0.000
116	A	119	HOH	0	-0.005	-0.001	25.334	0.241	0.241	0.000	0.000	0.000	0.000
117	A	120	HOH	0	-0.003	0.000	12.608	0.329	0.329	0.000	0.000	0.000	0.000
118	A	121	HOH	0	-0.054	-0.044	12.572	0.526	0.526	0.000	0.000	0.000	0.000
119	A	122	HOH	0	-0.019	-0.017	15.523	0.005	0.005	0.000	0.000	0.000	0.000
120	A	123	HOH	0	0.002	-0.007	19.933	-0.143	-0.143	0.000	0.000	0.000	0.000
121	A	124	HOH	0	0.032	0.011	27.565	0.046	0.046	0.000	0.000	0.000	0.000
122	A	125	HOH	0	-0.035	-0.029	13.875	-0.420	-0.420	0.000	0.000	0.000	0.000
123	A	127	HOH	0	-0.024	-0.033	6.841	0.895	0.895	0.000	0.000	0.000	0.000
124	A	129	HOH	0	0.003	-0.001	3.534	3.402	3.570	0.007	-0.062	-0.113	0.000
125	A	130	HOH	0	0.028	0.023	16.538	0.430	0.430	0.000	0.000	0.000	0.000
126	A	131	HOH	0	-0.066	-0.045	12.445	0.072	0.072	0.000	0.000	0.000	0.000
127	A	132	HOH	0	-0.003	-0.009	17.990	0.236	0.236	0.000	0.000	0.000	0.000
128	A	133	HOH	0	-0.003	-0.018	23.489	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	134	HOH	0	0.040	0.022	25.517	0.195	0.195	0.000	0.000	0.000	0.000
130	A	136	HOH	0	0.034	0.020	17.109	0.000	0.000	0.000	0.000	0.000	0.000
131	A	137	HOH	0	0.056	0.033	25.386	-0.138	-0.138	0.000	0.000	0.000	0.000
132	A	138	HOH	0	0.012	0.009	16.807	0.211	0.211	0.000	0.000	0.000	0.000
133	A	139	HOH	0	-0.037	-0.022	21.452	-0.189	-0.189	0.000	0.000	0.000	0.000
134	A	140	HOH	0	-0.003	-0.004	22.588	-0.200	-0.200	0.000	0.000	0.000	0.000
135	A	142	HOH	0	-0.037	-0.024	16.300	-0.102	-0.102	0.000	0.000	0.000	0.000
136	A	144	HOH	0	0.007	0.013	16.229	0.443	0.443	0.000	0.000	0.000	0.000
137	A	145	HOH	0	0.040	0.020	20.305	-0.257	-0.257	0.000	0.000	0.000	0.000
138	A	146	HOH	0	-0.024	-0.019	17.130	0.331	0.331	0.000	0.000	0.000	0.000
139	A	147	HOH	0	-0.009	-0.008	2.621	-5.920	-4.396	0.763	-1.010	-1.277	-0.012
140	A	148	HOH	0	-0.040	-0.022	10.381	0.270	0.270	0.000	0.000	0.000	0.000
141	A	149	HOH	0	0.042	0.024	32.883	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	150	HOH	0	-0.010	-0.016	22.549	-0.125	-0.125	0.000	0.000	0.000	0.000
143	A	151	HOH	0	0.030	0.024	27.113	-0.074	-0.074	0.000	0.000	0.000	0.000
144	A	152	HOH	0	-0.026	-0.022	12.380	-0.522	-0.522	0.000	0.000	0.000	0.000
145	A	153	HOH	0	-0.017	-0.010	10.612	0.034	0.034	0.000	0.000	0.000	0.000
146	A	154	HOH	0	-0.035	-0.022	18.817	-0.211	-0.211	0.000	0.000	0.000	0.000
147	A	155	HOH	0	0.009	0.008	23.211	0.164	0.164	0.000	0.000	0.000	0.000
148	A	156	HOH	0	0.010	-0.005	11.825	-0.349	-0.349	0.000	0.000	0.000	0.000
149	A	157	HOH	0	-0.029	-0.027	23.030	-0.054	-0.054	0.000	0.000	0.000	0.000
150	A	158	HOH	0	0.001	0.005	19.873	0.150	0.150	0.000	0.000	0.000	0.000
151	A	159	HOH	0	0.003	0.007	6.455	-2.016	-2.016	0.000	0.000	0.000	0.000
152	A	160	HOH	0	-0.018	-0.025	15.403	0.212	0.212	0.000	0.000	0.000	0.000
153	A	161	HOH	0	-0.014	-0.024	27.059	-0.088	-0.088	0.000	0.000	0.000	0.000
154	A	162	HOH	0	-0.010	0.004	17.843	0.100	0.100	0.000	0.000	0.000	0.000
155	A	163	HOH	0	-0.005	0.009	20.991	0.109	0.109	0.000	0.000	0.000	0.000
156	A	165	HOH	0	-0.017	-0.013	13.689	-0.318	-0.318	0.000	0.000	0.000	0.000
157	A	166	HOH	0	-0.002	-0.001	16.134	-0.049	-0.049	0.000	0.000	0.000	0.000
158	A	167	HOH	0	-0.028	-0.017	22.303	-0.080	-0.080	0.000	0.000	0.000	0.000
159	A	168	HOH	0	-0.025	-0.014	21.338	0.235	0.235	0.000	0.000	0.000	0.000
160	A	169	HOH	0	-0.018	-0.017	23.154	0.033	0.033	0.000	0.000	0.000	0.000
161	A	170	HOH	0	-0.027	-0.016	27.033	0.034	0.034	0.000	0.000	0.000	0.000
162	A	171	HOH	0	0.012	0.004	22.050	-0.212	-0.212	0.000	0.000	0.000	0.000
163	A	172	HOH	0	0.013	0.010	26.432	0.017	0.017	0.000	0.000	0.000	0.000
164	A	173	HOH	0	-0.001	-0.009	22.515	0.104	0.104	0.000	0.000	0.000	0.000
165	A	183	HOH	0	-0.009	-0.013	2.575	-3.863	-2.795	0.660	-0.760	-0.968	-0.009
166	A	184	HOH	0	-0.050	-0.038	7.359	0.675	0.675	0.000	0.000	0.000	0.000
167	A	186	HOH	0	0.006	0.011	21.572	-0.265	-0.265	0.000	0.000	0.000	0.000
168	A	187	HOH	0	-0.020	-0.021	21.405	0.242	0.242	0.000	0.000	0.000	0.000
169	A	188	HOH	0	-0.046	-0.036	18.268	-0.109	-0.109	0.000	0.000	0.000	0.000
170	A	190	HOH	0	0.028	0.014	28.026	-0.167	-0.167	0.000	0.000	0.000	0.000
171	A	192	HOH	0	0.039	0.022	17.601	0.082	0.082	0.000	0.000	0.000	0.000
172	A	194	HOH	0	-0.056	-0.042	19.802	0.309	0.309	0.000	0.000	0.000	0.000
173	A	198	HOH	0	-0.028	-0.026	22.504	0.088	0.088	0.000	0.000	0.000	0.000
174	A	199	HOH	0	-0.014	-0.009	14.439	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	200	HOH	0	-0.001	0.000	5.275	-3.696	-3.696	0.000	0.000	0.000	0.000
176	A	201	HOH	0	-0.001	-0.008	16.805	0.117	0.117	0.000	0.000	0.000	0.000
177	A	205	HOH	0	-0.061	-0.046	15.332	0.117	0.117	0.000	0.000	0.000	0.000
178	A	208	HOH	0	-0.001	-0.011	6.424	1.138	1.138	0.000	0.000	0.000	0.000
179	A	209	HOH	0	-0.018	-0.014	20.243	0.002	0.002	0.000	0.000	0.000	0.000
180	A	214	HOH	0	-0.037	-0.023	7.519	-1.037	-1.037	0.000	0.000	0.000	0.000
181	A	217	HOH	0	0.033	0.022	20.416	-0.251	-0.251	0.000	0.000	0.000	0.000
182	A	218	HOH	0	-0.013	-0.011	5.902	-0.889	-0.889	0.000	0.000	0.000	0.000
183	A	219	HOH	0	0.016	0.003	22.379	-0.094	-0.094	0.000	0.000	0.000	0.000
184	A	224	HOH	0	-0.003	-0.010	19.424	-0.158	-0.158	0.000	0.000	0.000	0.000
185	A	227	HOH	0	0.027	0.016	29.729	-0.065	-0.065	0.000	0.000	0.000	0.000
186	A	228	HOH	0	0.048	0.029	21.753	-0.194	-0.194	0.000	0.000	0.000	0.000
187	A	229	HOH	0	-0.022	-0.013	21.183	0.217	0.217	0.000	0.000	0.000	0.000
188	A	235	HOH	0	-0.013	-0.018	30.396	0.155	0.155	0.000	0.000	0.000	0.000
189	A	237	HOH	0	-0.036	-0.026	24.049	-0.086	-0.086	0.000	0.000	0.000	0.000
190	A	238	HOH	0	0.000	-0.003	16.533	0.210	0.210	0.000	0.000	0.000	0.000
191	A	240	HOH	0	0.008	0.000	18.185	-0.182	-0.182	0.000	0.000	0.000	0.000
192	A	244	HOH	0	0.017	0.022	9.506	-0.513	-0.513	0.000	0.000	0.000	0.000
193	A	247	HOH	0	-0.031	-0.029	25.501	0.046	0.046	0.000	0.000	0.000	0.000
194	A	253	HOH	0	-0.019	-0.011	25.422	0.236	0.236	0.000	0.000	0.000	0.000
195	A	254	HOH	0	-0.034	-0.019	30.187	0.159	0.159	0.000	0.000	0.000	0.000
196	A	255	HOH	0	-0.037	-0.022	23.323	0.095	0.095	0.000	0.000	0.000	0.000
197	A	256	HOH	0	-0.022	-0.019	23.356	0.080	0.080	0.000	0.000	0.000	0.000
198	A	258	HOH	0	-0.013	-0.015	27.766	0.097	0.097	0.000	0.000	0.000	0.000
199	A	261	HOH	0	-0.034	-0.021	19.774	-0.299	-0.299	0.000	0.000	0.000	0.000
200	A	265	HOH	0	-0.023	-0.012	35.113	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	266	HOH	0	-0.016	-0.007	26.773	0.006	0.006	0.000	0.000	0.000	0.000
202	A	269	HOH	0	-0.045	-0.035	24.607	0.199	0.199	0.000	0.000	0.000	0.000
203	A	270	HOH	0	0.000	-0.010	13.719	-0.519	-0.519	0.000	0.000	0.000	0.000
204	A	271	HOH	0	-0.014	-0.003	9.736	0.745	0.745	0.000	0.000	0.000	0.000
205	A	279	HOH	0	-0.028	-0.010	19.184	-0.088	-0.088	0.000	0.000	0.000	0.000
206	A	284	HOH	0	0.041	0.032	21.661	-0.240	-0.240	0.000	0.000	0.000	0.000
207	A	286	HOH	0	0.040	0.017	8.392	-0.395	-0.395	0.000	0.000	0.000	0.000
208	A	291	HOH	0	-0.035	-0.034	26.755	-0.173	-0.173	0.000	0.000	0.000	0.000
209	A	293	HOH	0	-0.033	-0.024	26.629	0.149	0.149	0.000	0.000	0.000	0.000
210	A	299	HOH	0	-0.051	-0.046	32.884	0.050	0.050	0.000	0.000	0.000	0.000
211	A	300	HOH	0	-0.021	-0.015	34.976	0.016	0.016	0.000	0.000	0.000	0.000
212	A	304	HOH	0	-0.008	-0.012	20.112	-0.113	-0.113	0.000	0.000	0.000	0.000
213	A	307	HOH	0	0.006	-0.001	21.924	-0.142	-0.142	0.000	0.000	0.000	0.000
214	A	308	HOH	0	-0.025	-0.011	20.679	0.185	0.185	0.000	0.000	0.000	0.000
215	A	309	HOH	0	-0.045	-0.028	32.501	0.075	0.075	0.000	0.000	0.000	0.000
216	A	313	HOH	0	-0.017	-0.008	19.671	0.138	0.138	0.000	0.000	0.000	0.000
217	A	316	HOH	0	-0.056	-0.063	32.103	0.072	0.072	0.000	0.000	0.000	0.000
218	B	109	HOH	0	0.001	0.000	17.192	-0.246	-0.246	0.000	0.000	0.000	0.000
219	B	133	HOH	0	0.010	0.007	13.271	-0.711	-0.711	0.000	0.000	0.000	0.000
220	B	152	HOH	0	-0.008	-0.011	11.741	-0.195	-0.195	0.000	0.000	0.000	0.000
221	B	163	HOH	0	0.027	0.020	14.011	-0.713	-0.713	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)