FMO DATABASE

FMODB ID: P767K

Calculation Name: 3BPV-A-Xray22

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BPV

Chain ID: A

ChEMBL ID:

UniProt ID: O26413

Base Structure: X-ray

Registration Date: 2018-06-07

Reference:

DOI:

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	235
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1535551.033254
FMO2-HF: Nuclear repulsion	1471164.656984
FMO2-HF: Total energy	-64386.376269
FMO2-MP2: Total energy	-64573.072473

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:5:ILE)

Summations of interaction energy for fragment #1(A:5:ILE)

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.
-9.879	-13.57	20.539	-7.83	-9.017	-0.012

Interaction energy analysis for fragmet #1(A:5:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.004

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	7	LEU	0	0.121	0.061	2.325	-2.809	-1.789	2.483	-1.400	-2.103	-0.013
4	A	8	LYS	1	0.975	0.978	4.771	-0.217	-0.056	-0.001	-0.013	-0.146	0.000
5	A	9	GLY	0	-0.009	-0.010	2.479	-0.098	0.163	1.351	-0.749	-0.864	0.002
6	A	10	LEU	0	0.084	0.035	2.538	-0.620	0.431	1.156	0.201	-2.408	-0.002
7	A	11	LEU	0	0.057	0.025	3.984	0.281	0.426	0.008	-0.010	-0.142	0.000
8	A	12	SER	0	-0.016	-0.010	6.211	0.215	0.215	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.003	0.008	2.832	-0.394	0.133	0.141	-0.109	-0.559	0.000
10	A	14	ILE	0	0.057	0.038	6.967	0.055	0.055	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.053	0.030	9.603	0.081	0.081	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.721	0.863	5.998	-0.248	-0.248	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.010	-0.001	11.644	0.024	0.024	0.000	0.000	0.000	0.000
14	A	18	HIS	1	0.839	0.904	13.511	0.182	0.182	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.946	0.969	12.633	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.014	-0.002	15.204	0.018	0.018	0.000	0.000	0.000	0.000
17	A	21	PHE	0	0.048	0.012	17.527	0.007	0.007	0.000	0.000	0.000	0.000
18	A	22	ILE	0	0.028	0.023	19.391	0.010	0.010	0.000	0.000	0.000	0.000
19	A	23	GLY	0	-0.029	-0.009	20.625	0.009	0.009	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.941	0.970	21.037	0.059	0.059	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.807	-0.892	23.404	-0.104	-0.104	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.022	-0.016	24.662	0.003	0.003	0.000	0.000	0.000	0.000
23	A	27	GLY	0	0.024	0.024	26.492	0.008	0.008	0.000	0.000	0.000	0.000
24	A	28	HIS	0	-0.016	0.011	27.386	0.009	0.009	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.019	-0.010	29.787	0.003	0.003	0.000	0.000	0.000	0.000
26	A	30	ASN	0	-0.019	-0.012	28.888	0.003	0.003	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.024	0.036	26.062	0.005	0.005	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.012	-0.027	21.868	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.816	-0.896	17.346	-0.098	-0.098	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.047	0.009	20.450	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	35	GLN	0	-0.021	-0.019	21.565	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.055	0.038	22.826	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.001	0.005	20.994	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	38	CYS	0	-0.038	-0.024	23.111	0.002	0.002	0.000	0.000	0.000	0.000
35	A	39	LEU	0	0.041	0.030	26.081	0.000	0.000	0.000	0.000	0.000	0.000
36	A	40	LEU	0	0.013	0.007	24.024	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.746	0.866	25.032	0.052	0.052	0.000	0.000	0.000	0.000
38	A	42	ILE	0	0.020	0.007	27.400	0.001	0.001	0.000	0.000	0.000	0.000
39	A	43	HIS	0	0.031	0.034	30.308	0.005	0.005	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.891	0.951	27.166	0.079	0.079	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.844	-0.885	30.674	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	46	PRO	0	0.064	0.046	32.925	0.005	0.005	0.000	0.000	0.000	0.000
43	A	47	GLY	0	0.107	0.062	35.887	0.000	0.000	0.000	0.000	0.000	0.000
44	A	48	ILE	0	-0.040	0.009	29.762	0.004	0.004	0.000	0.000	0.000	0.000
45	A	49	LYS	1	0.859	0.910	34.068	0.015	0.015	0.000	0.000	0.000	0.000
46	A	50	GLN	0	0.002	-0.008	31.125	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.858	-0.908	30.300	0.008	0.008	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.754	-0.875	29.803	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	53	LEU	0	0.031	0.018	26.750	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	54	ALA	0	-0.029	-0.050	25.925	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	55	THR	0	-0.017	0.000	24.880	0.007	0.007	0.000	0.000	0.000	0.000
52	A	56	PHE	0	0.010	0.015	22.827	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	57	PHE	0	-0.036	-0.037	20.595	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	58	HIS	0	-0.002	0.032	19.866	0.017	0.017	0.000	0.000	0.000	0.000
55	A	59	VAL	0	-0.007	0.021	18.855	0.020	0.020	0.000	0.000	0.000	0.000
56	A	60	ASP	-1	-0.743	-0.755	21.236	0.091	0.091	0.000	0.000	0.000	0.000
57	A	61	LYS	1	0.994	0.951	23.479	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.000	0.012	26.498	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	63	THR	0	0.049	-0.043	21.175	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	64	ILE	0	-0.003	0.036	24.448	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	65	ALA	0	-0.009	0.001	26.053	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.927	0.961	26.667	-0.056	-0.056	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.002	0.013	24.662	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.069	0.039	27.011	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	69	ARG	1	0.963	1.008	30.104	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.883	0.947	24.955	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	71	LEU	0	0.003	0.006	27.979	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.914	-0.962	31.465	0.000	0.000	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.936	-0.961	34.193	0.003	0.003	0.000	0.000	0.000	0.000
70	A	74	SER	0	-0.062	-0.004	32.796	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.048	0.065	34.958	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	76	PHE	0	-0.014	-0.018	31.473	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	77	ILE	0	-0.015	-0.015	31.672	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.910	-0.946	35.185	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.836	0.884	35.738	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.880	-0.925	38.156	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	81	GLN	0	-0.050	-0.037	40.177	0.003	0.003	0.000	0.000	0.000	0.000
78	A	82	ASP	-1	-0.742	-0.861	40.032	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	83	PRO	0	0.003	0.007	42.041	0.003	0.003	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.896	-0.927	43.411	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	85	ASN	0	-0.041	-0.027	40.756	0.004	0.004	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.957	0.963	41.987	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.795	0.893	38.902	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	88	ARG	1	0.753	0.878	34.788	0.001	0.001	0.000	0.000	0.000	0.000
85	A	89	TYR	0	0.012	-0.001	36.109	0.001	0.001	0.000	0.000	0.000	0.000
86	A	90	ILE	0	0.012	0.023	36.124	0.000	0.000	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.039	-0.016	31.623	0.002	0.002	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.841	-0.923	35.530	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	93	VAL	0	-0.072	-0.020	32.745	0.002	0.002	0.000	0.000	0.000	0.000
90	A	94	THR	0	0.045	0.020	35.517	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	ARG	1	0.967	0.967	37.455	0.032	0.032	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.939	0.979	35.088	0.031	0.031	0.000	0.000	0.000	0.000
93	A	97	GLY	0	0.031	-0.001	34.052	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.817	-0.878	33.482	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.906	-0.958	35.044	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	100	ILE	0	-0.041	0.003	30.596	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	101	ILE	0	0.017	0.017	29.672	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	102	PRO	0	0.000	-0.002	29.776	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.001	0.005	30.273	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	104	ILE	0	0.021	0.014	25.216	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.022	0.010	25.511	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	106	LYS	1	0.987	1.015	26.101	0.100	0.100	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.036	-0.025	22.736	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.778	-0.853	20.329	-0.178	-0.178	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.889	-0.913	21.493	-0.173	-0.173	0.000	0.000	0.000	0.000
106	A	110	ARG	1	0.845	0.896	23.013	0.116	0.116	0.000	0.000	0.000	0.000
107	A	111	TRP	0	0.019	0.007	13.585	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.859	-0.939	18.356	-0.284	-0.284	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.794	-0.873	19.231	-0.238	-0.238	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.071	-0.032	18.877	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.039	-0.017	12.517	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	116	PHE	0	-0.052	-0.032	15.542	-0.059	-0.059	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.927	0.967	17.684	0.282	0.282	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.924	-0.944	16.252	-0.368	-0.368	0.000	0.000	0.000	0.000
115	A	119	PHE	0	-0.071	-0.036	13.451	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	120	THR	0	0.021	0.029	18.803	0.044	0.044	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.774	-0.913	21.490	-0.274	-0.274	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.806	-0.874	23.481	-0.256	-0.256	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.820	-0.876	18.193	-0.490	-0.490	0.000	0.000	0.000	0.000
120	A	124	ARG	1	0.931	0.986	18.959	0.227	0.227	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.948	0.977	19.853	0.217	0.217	0.000	0.000	0.000	0.000
122	A	126	LEU	0	0.074	0.022	18.701	0.012	0.012	0.000	0.000	0.000	0.000
123	A	127	PHE	0	0.035	0.016	11.626	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.924	0.952	16.782	0.258	0.258	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.871	0.923	18.997	0.264	0.264	0.000	0.000	0.000	0.000
126	A	130	MET	0	0.000	0.001	15.118	0.020	0.020	0.000	0.000	0.000	0.000
127	A	131	CYS	0	0.015	0.008	14.971	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.922	0.981	16.283	0.239	0.239	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.893	0.945	18.962	0.341	0.341	0.000	0.000	0.000	0.000
130	A	134	LEU	0	0.046	0.020	12.701	0.018	0.018	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.001	0.006	16.606	0.027	0.027	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.878	-0.949	18.037	-0.171	-0.171	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.866	-0.947	17.800	-0.157	-0.157	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.010	0.000	16.225	0.025	0.025	0.000	0.000	0.000	0.000
135	A	139	VAL	0	-0.028	-0.010	18.024	0.029	0.029	0.000	0.000	0.000	0.000
136	A	140	ARG	1	0.835	0.917	21.530	0.181	0.181	0.000	0.000	0.000	0.000
137	A	141	MET	0	-0.045	-0.005	15.572	0.000	0.000	0.000	0.000	0.000	0.000
138	A	0	NME	0	-0.016	0.026	20.726	0.022	0.022	0.000	0.000	0.000	0.000
139	A	143	HOH	0	0.000	0.000	19.715	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	HOH	0	0.021	-0.007	34.884	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	145	HOH	0	-0.014	-0.008	14.936	0.016	0.016	0.000	0.000	0.000	0.000
142	A	146	HOH	0	-0.070	-0.058	24.331	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	HOH	0	-0.006	-0.018	21.832	0.004	0.004	0.000	0.000	0.000	0.000
144	A	149	HOH	0	-0.061	-0.045	19.311	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	150	HOH	0	-0.040	-0.022	26.660	0.007	0.007	0.000	0.000	0.000	0.000
146	A	151	HOH	0	-0.004	-0.009	19.475	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	152	HOH	0	-0.003	-0.004	38.314	0.001	0.001	0.000	0.000	0.000	0.000
148	A	153	HOH	0	-0.028	-0.025	21.989	0.007	0.007	0.000	0.000	0.000	0.000
149	A	154	HOH	0	0.001	-0.018	25.848	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	156	HOH	0	-0.037	-0.036	36.350	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	157	HOH	0	0.040	0.016	31.156	0.000	0.000	0.000	0.000	0.000	0.000
152	A	158	HOH	0	0.017	0.020	5.848	-0.124	-0.124	0.000	0.000	0.000	0.000
153	A	160	HOH	0	-0.068	-0.060	41.766	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	161	HOH	0	-0.031	-0.019	20.242	0.002	0.002	0.000	0.000	0.000	0.000
155	A	163	HOH	0	-0.002	-0.006	9.605	0.036	0.036	0.000	0.000	0.000	0.000
156	A	164	HOH	0	-0.036	-0.030	23.320	0.003	0.003	0.000	0.000	0.000	0.000
157	A	166	HOH	0	-0.052	-0.046	29.805	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	167	HOH	0	-0.018	-0.014	22.745	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	168	HOH	0	0.042	0.022	34.643	0.002	0.002	0.000	0.000	0.000	0.000
160	A	169	HOH	0	0.021	0.025	20.731	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	170	HOH	0	-0.006	-0.022	19.370	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	171	HOH	0	-0.029	-0.026	40.641	0.001	0.001	0.000	0.000	0.000	0.000
163	A	172	HOH	0	-0.010	-0.009	31.398	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	173	HOH	0	-0.047	-0.031	18.179	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	174	HOH	0	-0.035	-0.020	28.873	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	175	HOH	0	0.004	0.010	36.255	0.001	0.001	0.000	0.000	0.000	0.000
167	A	176	HOH	0	-0.024	-0.016	23.483	0.004	0.004	0.000	0.000	0.000	0.000
168	A	179	HOH	0	-0.020	-0.028	27.767	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	180	HOH	0	-0.034	-0.038	24.322	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	181	HOH	0	-0.037	-0.032	32.000	0.002	0.002	0.000	0.000	0.000	0.000
171	A	182	HOH	0	-0.091	-0.067	26.550	0.000	0.000	0.000	0.000	0.000	0.000
172	A	184	HOH	0	-0.025	-0.015	16.123	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	185	HOH	0	0.019	0.010	22.950	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	186	HOH	0	-0.017	-0.012	28.922	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	188	HOH	0	-0.008	0.003	23.284	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	191	HOH	0	0.002	-0.020	31.331	0.000	0.000	0.000	0.000	0.000	0.000
177	A	192	HOH	0	-0.039	-0.027	19.283	0.008	0.008	0.000	0.000	0.000	0.000
178	A	193	HOH	0	-0.023	-0.014	48.444	0.000	0.000	0.000	0.000	0.000	0.000
179	A	194	HOH	0	-0.003	-0.015	21.356	0.008	0.008	0.000	0.000	0.000	0.000
180	A	195	HOH	0	0.022	0.027	24.287	0.005	0.005	0.000	0.000	0.000	0.000
181	A	197	HOH	0	-0.023	-0.022	34.746	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	198	HOH	0	-0.035	-0.021	39.142	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	199	HOH	0	0.039	0.036	8.316	0.047	0.047	0.000	0.000	0.000	0.000
184	A	200	HOH	0	-0.021	-0.035	35.941	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	201	HOH	0	-0.044	-0.022	9.871	0.022	0.022	0.000	0.000	0.000	0.000
186	A	202	HOH	0	0.040	0.022	45.569	0.001	0.001	0.000	0.000	0.000	0.000
187	A	203	HOH	0	0.004	0.000	33.010	0.002	0.002	0.000	0.000	0.000	0.000
188	A	204	HOH	0	-0.038	-0.025	18.671	0.010	0.010	0.000	0.000	0.000	0.000
189	A	205	HOH	0	-0.053	-0.038	25.094	0.004	0.004	0.000	0.000	0.000	0.000
190	A	207	HOH	0	-0.039	-0.024	22.705	0.007	0.007	0.000	0.000	0.000	0.000
191	A	209	HOH	0	0.009	0.015	36.424	0.001	0.001	0.000	0.000	0.000	0.000
192	A	212	HOH	0	-0.050	-0.042	19.441	0.007	0.007	0.000	0.000	0.000	0.000
193	A	215	HOH	0	-0.036	-0.023	32.875	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	216	HOH	0	-0.008	0.013	19.312	0.007	0.007	0.000	0.000	0.000	0.000
195	A	218	HOH	0	-0.072	-0.055	27.947	0.004	0.004	0.000	0.000	0.000	0.000
196	A	219	HOH	0	0.024	0.020	33.226	0.001	0.001	0.000	0.000	0.000	0.000
197	A	220	HOH	0	-0.026	-0.018	38.873	0.000	0.000	0.000	0.000	0.000	0.000
198	A	221	HOH	0	-0.027	-0.017	28.408	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	222	HOH	0	-0.001	-0.007	10.210	0.034	0.034	0.000	0.000	0.000	0.000
200	A	224	HOH	0	-0.031	-0.020	27.660	0.003	0.003	0.000	0.000	0.000	0.000
201	A	225	HOH	0	-0.027	-0.022	25.665	0.001	0.001	0.000	0.000	0.000	0.000
202	A	226	HOH	0	-0.012	-0.026	34.162	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	228	HOH	0	-0.002	-0.009	1.635	-5.592	-12.537	15.402	-5.737	-2.720	0.001
204	A	229	HOH	0	0.005	0.001	41.204	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	235	HOH	0	-0.037	-0.025	18.158	0.009	0.009	0.000	0.000	0.000	0.000
206	A	236	HOH	0	-0.028	-0.014	34.434	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	237	HOH	0	-0.017	-0.023	24.562	0.000	0.000	0.000	0.000	0.000	0.000
208	A	238	HOH	0	-0.056	-0.042	40.318	0.001	0.001	0.000	0.000	0.000	0.000
209	A	239	HOH	0	-0.005	-0.007	45.126	0.000	0.000	0.000	0.000	0.000	0.000
210	A	240	HOH	0	-0.038	-0.032	24.934	0.002	0.002	0.000	0.000	0.000	0.000
211	A	242	HOH	0	0.007	0.004	33.114	0.002	0.002	0.000	0.000	0.000	0.000
212	A	245	HOH	0	-0.032	-0.031	23.118	0.003	0.003	0.000	0.000	0.000	0.000
213	A	247	HOH	0	-0.037	-0.031	19.222	0.005	0.005	0.000	0.000	0.000	0.000
214	A	248	HOH	0	-0.050	-0.039	20.816	0.000	0.000	0.000	0.000	0.000	0.000
215	A	249	HOH	0	-0.014	0.001	28.181	0.003	0.003	0.000	0.000	0.000	0.000
216	A	250	HOH	0	0.014	0.036	20.921	0.004	0.004	0.000	0.000	0.000	0.000
217	A	251	HOH	0	-0.009	-0.009	33.630	0.000	0.000	0.000	0.000	0.000	0.000
218	A	253	HOH	0	0.049	0.028	41.814	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	254	HOH	0	-0.011	-0.008	14.540	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	255	HOH	0	-0.029	-0.018	25.488	0.001	0.001	0.000	0.000	0.000	0.000
221	A	256	HOH	0	-0.010	-0.023	18.668	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	257	HOH	0	-0.039	-0.040	22.877	0.004	0.004	0.000	0.000	0.000	0.000
223	A	258	HOH	0	0.078	0.052	3.937	-0.083	-0.024	0.000	-0.011	-0.048	0.000
224	A	259	HOH	0	0.046	0.028	39.322	0.000	0.000	0.000	0.000	0.000	0.000
225	A	260	HOH	0	-0.003	-0.028	4.574	-0.097	-0.067	-0.001	-0.002	-0.027	0.000
226	A	262	HOH	0	-0.026	-0.020	25.683	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	266	HOH	0	-0.004	0.005	23.953	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	271	HOH	0	0.038	0.025	23.129	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	272	HOH	0	-0.047	-0.067	34.885	0.001	0.001	0.000	0.000	0.000	0.000
230	A	273	HOH	0	0.013	0.013	33.534	0.002	0.002	0.000	0.000	0.000	0.000
231	A	281	HOH	0	-0.020	-0.015	39.589	0.000	0.000	0.000	0.000	0.000	0.000
232	A	284	HOH	0	0.018	0.031	35.248	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	285	HOH	0	-0.013	-0.007	20.303	0.001	0.001	0.000	0.000	0.000	0.000
234	A	288	HOH	0	-0.055	-0.030	30.806	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	292	HOH	0	0.045	0.038	43.661	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ILE)