FMO DATABASE

FMODB ID: XQNKY

Calculation Name: 1IQ6-A-Xray30

Preferred Name:

Target Type:

Ligand Name: isopropyl alcohol

ligand 3-letter code: IPA

PDB ID: 1IQ6

Chain ID: A

ChEMBL ID:

UniProt ID: O32472

Base Structure: X-ray

Registration Date: 2018-09-06

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	234
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1261555.579939
FMO2-HF: Nuclear repulsion	1206023.2991
FMO2-HF: Total energy	-55532.280839
FMO2-MP2: Total energy	-55695.001705

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:1:ACE)

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

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.
8.479	0.921	6.298	3.919	-2.659	-0.02

Interaction energy analysis for fragmet #1(A:1:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.017

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	3	GLN	0	-0.120	-0.061	3.853	1.467	2.177	-0.006	-0.268	-0.437	0.000
4	A	4	SER	0	0.033	0.012	5.266	0.160	0.160	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.044	-0.003	6.642	0.269	0.269	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.909	-0.968	4.529	-0.441	-0.486	-0.001	-0.029	0.075	0.000
7	A	7	VAL	0	-0.025	-0.027	5.146	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.039	0.025	7.428	0.089	0.089	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.001	0.001	9.002	-0.133	-0.133	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.812	0.903	11.479	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.012	0.016	14.959	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.876	0.923	17.678	0.044	0.044	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.022	0.001	21.300	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.010	-0.005	24.752	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.890	0.952	28.283	0.068	0.068	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.888	0.933	31.078	0.033	0.033	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.003	0.011	30.278	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.039	0.013	35.648	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.044	0.001	39.313	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.044	0.034	41.450	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.740	-0.853	35.574	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.005	0.010	37.283	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.033	0.019	38.499	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.011	0.015	37.975	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.054	0.011	31.895	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.012	0.007	36.677	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.006	0.008	39.469	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.061	-0.017	34.183	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.060	-0.042	35.135	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.796	-0.885	36.597	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.801	-0.873	37.924	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.053	0.017	39.950	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.024	0.038	41.368	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.092	0.045	43.347	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.015	0.008	41.258	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	HIS	1	0.764	0.873	37.729	0.041	0.041	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.016	-0.007	41.500	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.755	-0.810	44.318	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.023	-0.009	47.005	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.048	0.036	48.440	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.041	0.015	46.381	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.021	0.023	45.651	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.024	0.041	47.323	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.082	-0.044	50.033	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.069	-0.042	46.144	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.046	-0.001	45.025	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.002	0.007	39.249	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.861	-0.896	43.883	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.936	0.974	41.894	0.021	0.021	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.011	0.010	42.830	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.009	0.020	37.793	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.022	0.010	33.713	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.039	0.007	34.467	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.085	0.027	31.810	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	MET	0	0.020	-0.019	27.694	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.008	0.029	29.547	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.006	0.000	28.971	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.015	-0.002	25.629	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.047	-0.020	24.814	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.005	-0.007	25.228	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.016	0.008	20.583	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.051	0.038	20.418	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.010	0.003	21.692	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.028	-0.010	18.958	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.032	0.012	15.305	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.005	0.017	17.277	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.110	-0.071	19.935	0.018	0.018	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.060	-0.004	17.858	0.013	0.013	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.025	0.035	11.989	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.020	-0.005	11.533	0.029	0.029	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.042	0.041	13.389	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.981	0.984	16.882	0.190	0.190	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.044	0.028	17.400	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.020	0.010	15.148	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.034	-0.009	16.216	0.054	0.054	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.015	-0.030	16.765	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.052	-0.013	14.371	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.020	0.006	17.823	0.029	0.029	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.044	0.017	18.412	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.022	0.004	20.408	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.014	-0.019	22.287	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.010	0.002	25.012	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.020	-0.020	27.224	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.906	0.962	27.366	0.031	0.031	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.005	0.008	31.349	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.017	0.014	33.210	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.048	0.024	31.944	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.027	-0.007	35.310	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.029	-0.009	37.899	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.030	0.031	38.529	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.807	-0.874	36.423	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.982	-1.007	31.784	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.021	0.000	28.839	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.010	0.011	24.861	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.001	0.008	23.539	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.748	-0.888	18.632	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.010	0.003	15.652	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.748	-0.880	13.059	0.024	0.024	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.013	0.019	7.419	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.003	0.014	10.197	0.092	0.092	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.036	0.018	6.820	0.158	0.158	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.049	0.046	2.308	1.186	-0.302	2.168	0.097	-0.777	-0.001
103	A	103	ARG	1	0.804	0.923	4.951	0.629	0.747	-0.001	-0.004	-0.112	0.000
104	A	104	GLU	-1	-0.896	-0.950	5.244	0.062	0.062	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.804	-0.892	6.228	-0.352	-0.352	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.829	0.893	8.518	0.406	0.406	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.056	0.052	8.240	-0.217	-0.217	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.033	-0.026	8.463	0.190	0.190	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.040	0.028	7.814	-0.240	-0.240	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.004	-0.001	9.050	0.149	0.149	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.026	-0.016	10.553	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.000	0.022	13.154	0.031	0.031	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.033	-0.018	16.201	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.843	0.907	19.205	0.040	0.040	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.031	0.023	22.290	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.031	-0.018	22.937	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.057	0.008	27.970	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.098	0.048	31.331	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.022	0.004	33.757	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.019	0.010	29.986	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.010	0.015	29.506	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.002	0.000	24.313	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.048	0.023	28.197	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.011	-0.004	25.195	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.000	-0.019	22.528	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.018	0.006	21.194	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.778	-0.833	15.567	-0.086	-0.086	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.007	0.013	16.070	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.026	0.018	12.906	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.014	-0.008	12.473	0.044	0.044	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.937	0.971	12.153	0.284	0.284	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.005	-0.011	7.307	0.068	0.068	0.000	0.000	0.000	0.000
133	A	133	PRO	-1	-0.782	-0.816	11.917	-0.520	-0.520	0.000	0.000	0.000	0.000
134	A	201	IPA	0	-0.024	-0.002	9.571	0.005	0.005	0.000	0.000	0.000	0.000
135	A	301	HOH	0	-0.016	-0.018	23.778	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	304	HOH	0	-0.007	-0.010	19.911	0.003	0.003	0.000	0.000	0.000	0.000
137	A	307	HOH	0	-0.008	-0.003	34.262	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	308	HOH	0	0.004	-0.004	34.361	0.001	0.001	0.000	0.000	0.000	0.000
139	A	313	HOH	0	-0.020	-0.041	13.400	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	315	HOH	0	-0.030	-0.027	41.960	0.001	0.001	0.000	0.000	0.000	0.000
141	A	318	HOH	0	-0.026	-0.018	36.217	0.001	0.001	0.000	0.000	0.000	0.000
142	A	319	HOH	0	0.000	-0.008	36.593	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	320	HOH	0	-0.059	-0.039	41.739	0.001	0.001	0.000	0.000	0.000	0.000
144	A	321	HOH	0	0.019	0.008	4.618	-0.241	-0.237	-0.001	-0.001	-0.002	0.000
145	A	323	HOH	0	-0.026	-0.029	10.372	0.023	0.023	0.000	0.000	0.000	0.000
146	A	325	HOH	0	0.010	0.006	34.004	0.001	0.001	0.000	0.000	0.000	0.000
147	A	327	HOH	0	-0.042	-0.027	11.450	0.024	0.024	0.000	0.000	0.000	0.000
148	A	328	HOH	0	0.009	-0.002	32.756	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	330	HOH	0	-0.040	-0.026	15.332	0.017	0.017	0.000	0.000	0.000	0.000
150	A	331	HOH	0	-0.004	-0.004	39.064	0.000	0.000	0.000	0.000	0.000	0.000
151	A	333	HOH	0	-0.025	-0.015	18.576	0.004	0.004	0.000	0.000	0.000	0.000
152	A	337	HOH	0	-0.020	-0.029	48.120	0.000	0.000	0.000	0.000	0.000	0.000
153	A	338	HOH	0	-0.031	-0.027	11.706	0.008	0.008	0.000	0.000	0.000	0.000
154	A	342	HOH	0	-0.026	-0.023	30.043	0.001	0.001	0.000	0.000	0.000	0.000
155	A	345	HOH	0	0.011	0.016	8.625	0.022	0.022	0.000	0.000	0.000	0.000
156	A	346	HOH	0	-0.012	-0.012	18.247	0.004	0.004	0.000	0.000	0.000	0.000
157	A	347	HOH	0	-0.018	-0.010	46.504	0.000	0.000	0.000	0.000	0.000	0.000
158	A	348	HOH	0	0.033	0.010	42.262	0.000	0.000	0.000	0.000	0.000	0.000
159	A	349	HOH	0	0.013	0.009	22.147	0.002	0.002	0.000	0.000	0.000	0.000
160	A	350	HOH	0	-0.047	-0.037	15.412	0.014	0.014	0.000	0.000	0.000	0.000
161	A	354	HOH	0	0.031	0.021	25.810	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	355	HOH	0	-0.030	-0.031	44.723	0.000	0.000	0.000	0.000	0.000	0.000
163	A	356	HOH	0	-0.061	-0.037	46.334	0.000	0.000	0.000	0.000	0.000	0.000
164	A	357	HOH	0	-0.023	-0.023	38.860	0.001	0.001	0.000	0.000	0.000	0.000
165	A	358	HOH	0	-0.032	-0.022	42.653	0.000	0.000	0.000	0.000	0.000	0.000
166	A	360	HOH	0	-0.040	-0.030	27.793	0.000	0.000	0.000	0.000	0.000	0.000
167	A	364	HOH	0	-0.011	-0.013	27.336	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	369	HOH	0	0.016	0.012	33.871	0.000	0.000	0.000	0.000	0.000	0.000
169	A	371	HOH	0	-0.070	-0.044	44.129	0.001	0.001	0.000	0.000	0.000	0.000
170	A	372	HOH	0	-0.006	0.005	19.696	0.006	0.006	0.000	0.000	0.000	0.000
171	A	373	HOH	0	-0.038	-0.029	41.880	0.001	0.001	0.000	0.000	0.000	0.000
172	A	376	HOH	0	0.026	0.017	29.684	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	379	HOH	0	-0.039	-0.028	10.187	0.019	0.019	0.000	0.000	0.000	0.000
174	A	380	HOH	0	-0.015	-0.016	13.173	0.010	0.010	0.000	0.000	0.000	0.000
175	A	387	HOH	0	-0.022	-0.013	20.412	0.003	0.003	0.000	0.000	0.000	0.000
176	A	390	HOH	0	-0.084	-0.083	2.468	6.731	-0.734	3.805	4.648	-0.988	-0.014
177	A	393	HOH	0	0.000	-0.015	34.708	0.000	0.000	0.000	0.000	0.000	0.000
178	A	394	HOH	0	0.027	0.016	26.886	0.000	0.000	0.000	0.000	0.000	0.000
179	A	395	HOH	0	-0.031	-0.017	20.125	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	397	HOH	0	0.005	-0.003	7.669	0.046	0.046	0.000	0.000	0.000	0.000
181	A	399	HOH	0	-0.024	-0.015	20.525	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	401	HOH	0	-0.037	-0.029	17.319	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	404	HOH	0	-0.043	-0.032	41.379	0.001	0.001	0.000	0.000	0.000	0.000
184	A	405	HOH	0	-0.054	-0.052	35.005	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	406	HOH	0	-0.042	-0.031	53.263	0.000	0.000	0.000	0.000	0.000	0.000
186	A	407	HOH	0	-0.024	-0.021	14.209	0.001	0.001	0.000	0.000	0.000	0.000
187	A	413	HOH	0	-0.028	-0.024	42.623	0.000	0.000	0.000	0.000	0.000	0.000
188	A	415	HOH	0	0.033	0.020	34.991	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	419	HOH	0	-0.023	-0.013	18.250	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	425	HOH	0	-0.040	-0.021	29.622	0.001	0.001	0.000	0.000	0.000	0.000
191	A	426	HOH	0	0.030	0.019	42.739	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	427	HOH	0	-0.023	-0.023	5.533	-0.305	-0.305	0.000	0.000	0.000	0.000
193	A	428	HOH	0	-0.043	-0.032	21.218	0.007	0.007	0.000	0.000	0.000	0.000
194	A	429	HOH	0	-0.022	-0.021	15.716	0.008	0.008	0.000	0.000	0.000	0.000
195	A	430	HOH	0	-0.037	-0.013	17.329	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	432	HOH	0	-0.055	-0.041	40.791	0.001	0.001	0.000	0.000	0.000	0.000
197	A	433	HOH	0	-0.055	-0.050	52.269	0.000	0.000	0.000	0.000	0.000	0.000
198	A	434	HOH	0	-0.032	-0.015	31.693	0.000	0.000	0.000	0.000	0.000	0.000
199	A	438	HOH	0	-0.022	-0.005	19.020	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	440	HOH	0	0.007	0.023	7.062	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	441	HOH	0	0.019	0.014	41.786	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	443	HOH	0	0.012	0.014	22.962	0.003	0.003	0.000	0.000	0.000	0.000
203	A	446	HOH	0	-0.032	-0.019	37.642	0.001	0.001	0.000	0.000	0.000	0.000
204	A	453	HOH	0	-0.044	-0.053	50.323	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	454	HOH	0	0.013	0.008	2.900	-0.832	-0.224	0.334	-0.524	-0.418	-0.005
206	A	455	HOH	0	0.044	0.035	21.746	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	459	HOH	0	-0.030	-0.022	29.228	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	469	HOH	0	0.023	0.016	13.510	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	471	HOH	0	0.004	0.004	38.855	0.000	0.000	0.000	0.000	0.000	0.000
210	A	476	HOH	0	-0.026	-0.023	30.755	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	477	HOH	0	-0.041	-0.025	49.025	0.000	0.000	0.000	0.000	0.000	0.000
212	A	478	HOH	0	-0.029	-0.015	40.675	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	483	HOH	0	-0.042	-0.034	16.837	0.012	0.012	0.000	0.000	0.000	0.000
214	A	484	HOH	0	-0.031	-0.032	29.838	0.001	0.001	0.000	0.000	0.000	0.000
215	A	486	HOH	0	-0.021	-0.025	41.238	0.000	0.000	0.000	0.000	0.000	0.000
216	A	489	HOH	0	-0.031	-0.021	6.258	0.016	0.016	0.000	0.000	0.000	0.000
217	A	492	HOH	0	0.035	0.021	8.258	-0.071	-0.071	0.000	0.000	0.000	0.000
218	A	520	HOH	0	-0.014	-0.009	8.473	-0.156	-0.156	0.000	0.000	0.000	0.000
219	A	530	HOH	0	-0.056	-0.046	44.775	0.000	0.000	0.000	0.000	0.000	0.000
220	A	538	HOH	0	-0.034	-0.023	13.569	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	539	HOH	0	0.009	0.019	36.317	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	545	HOH	0	-0.006	-0.006	50.537	0.000	0.000	0.000	0.000	0.000	0.000
223	A	580	HOH	0	0.024	0.016	36.713	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	582	HOH	0	-0.012	-0.012	43.753	0.000	0.000	0.000	0.000	0.000	0.000
225	A	588	HOH	0	-0.037	-0.031	46.339	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	589	HOH	0	-0.048	-0.032	12.982	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	597	HOH	0	-0.025	-0.017	52.050	0.000	0.000	0.000	0.000	0.000	0.000
228	A	598	HOH	0	0.033	0.026	46.881	0.000	0.000	0.000	0.000	0.000	0.000
229	A	625	HOH	0	-0.016	-0.011	52.292	0.000	0.000	0.000	0.000	0.000	0.000
230	A	634	HOH	0	-0.019	-0.017	28.417	0.000	0.000	0.000	0.000	0.000	0.000
231	A	644	HOH	0	0.034	-0.028	10.872	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	645	HOH	0	0.008	0.004	12.391	-0.024	-0.024	0.000	0.000	0.000	0.000
233	B	303	HOH	0	0.010	0.007	33.802	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	460	HOH	0	-0.035	-0.022	31.307	0.000	0.000	0.000	0.000	0.000	0.000

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