FMO DATABASE

FMODB ID: X6ZLZ

Calculation Name: 1A62-A-Xray41

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A62

Chain ID: A

ChEMBL ID:

UniProt ID: P0AG30

Base Structure: X-ray

Registration Date: 2019-02-15

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	197
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1233118.114675
FMO2-HF: Nuclear repulsion	1178743.828287
FMO2-HF: Total energy	-54374.286389
FMO2-MP2: Total energy	-54532.098009

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:MET)

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

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.
-15.87	-4.043	8.422	-5.388	-14.861	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.021

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	LEU	0	0.048	0.018	3.822	-1.208	0.989	-0.019	-1.102	-1.075	0.000
4	A	4	THR	0	-0.085	-0.020	5.691	0.328	0.328	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.861	-0.916	4.752	0.653	0.871	-0.001	-0.008	-0.208	0.000
6	A	6	LEU	0	0.013	0.005	2.544	-1.197	-0.573	2.405	-0.542	-2.487	0.002
7	A	7	LYS	1	0.911	0.952	5.862	-0.326	-0.326	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.028	0.004	8.949	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.015	-0.008	7.432	-0.073	-0.073	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.011	-0.002	9.733	0.071	0.071	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.054	0.003	11.522	0.045	0.045	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.002	0.001	12.367	0.048	0.048	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.857	-0.921	9.643	0.027	0.027	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.013	0.014	6.730	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.030	-0.012	8.132	0.044	0.044	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.018	0.036	9.795	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.022	0.018	2.775	-0.939	-0.125	0.677	-0.206	-1.286	0.000
18	A	18	GLY	0	0.031	-0.009	5.721	-0.311	-0.311	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.901	-0.946	7.086	-0.164	-0.164	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.009	0.006	7.433	0.081	0.081	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.040	0.020	2.227	0.070	0.161	1.184	-0.214	-1.062	-0.002
22	A	22	GLY	0	0.038	0.029	7.365	0.134	0.134	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.042	0.011	7.572	0.117	0.117	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.887	-0.965	11.084	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.093	-0.065	14.152	0.042	0.042	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.096	0.042	9.458	0.036	0.036	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.014	0.006	13.853	0.028	0.028	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.887	0.963	16.426	-0.125	-0.125	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.036	-0.001	14.153	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.981	0.984	16.229	-0.211	-0.211	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.895	0.940	10.769	-0.424	-0.424	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.011	-0.001	11.456	0.107	0.107	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.813	-0.868	11.613	0.456	0.456	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.020	0.004	8.902	0.071	0.071	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.009	0.010	6.277	0.242	0.242	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.006	-0.006	6.808	0.527	0.527	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.022	0.000	8.574	0.074	0.074	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.082	0.033	2.994	-0.693	-0.634	1.699	-0.380	-1.378	0.001
39	A	39	LEU	0	0.023	0.012	3.099	-1.143	0.071	0.401	-0.349	-1.266	0.000
40	A	40	LYS	1	0.825	0.904	5.132	-1.359	-1.327	-0.001	-0.002	-0.030	0.000
41	A	41	GLN	0	-0.011	-0.006	6.398	-0.188	-0.188	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.051	0.023	2.760	-3.687	-0.655	1.748	-1.143	-3.637	-0.011
43	A	43	ALA	0	0.021	0.004	5.472	-0.579	-0.579	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.821	0.907	7.494	-0.220	-0.220	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.066	-0.028	7.479	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.038	-0.012	9.554	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.932	-0.958	5.293	-2.043	-2.043	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.895	-0.950	4.903	-0.244	-0.244	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.050	-0.013	2.707	-4.507	-2.258	0.250	-0.985	-1.513	-0.007
50	A	50	PHE	0	-0.034	-0.035	2.957	0.207	1.504	0.079	-0.457	-0.919	0.002
51	A	51	GLY	0	0.018	0.004	5.725	-0.337	-0.337	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.835	-0.925	8.784	0.286	0.286	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.054	0.030	11.962	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.011	0.014	15.107	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.009	0.000	18.876	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.822	-0.884	20.573	0.089	0.089	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.068	-0.032	23.191	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.008	-0.006	24.636	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.020	-0.013	27.316	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.915	-0.948	28.340	0.047	0.047	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.022	0.001	28.535	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.071	-0.031	22.859	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.052	0.008	22.378	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.018	-0.016	17.769	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.033	0.004	14.026	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.844	0.927	15.798	-0.108	-0.108	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.082	0.038	14.828	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.041	0.034	15.934	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.959	-0.971	16.731	0.183	0.183	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.019	-0.022	18.322	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.040	-0.014	20.252	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	TYR	0	0.009	0.012	21.801	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.005	0.023	21.814	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.016	-0.020	20.535	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.028	0.010	17.875	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.003	0.003	15.907	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.796	-0.886	11.480	0.342	0.342	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.710	-0.819	12.707	0.141	0.141	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.022	0.009	10.507	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.006	-0.010	14.430	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.022	0.014	16.874	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.006	0.027	19.035	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.083	0.018	21.648	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.036	-0.009	22.416	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.027	-0.032	16.295	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.061	0.032	21.224	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.903	0.949	23.385	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.872	0.950	21.534	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.022	-0.031	18.731	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.014	0.014	23.260	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.019	0.005	19.826	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.892	0.943	23.933	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.003	-0.010	24.142	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.005	0.001	23.791	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.793	-0.889	21.217	0.087	0.087	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.019	-0.001	16.766	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.057	-0.028	14.801	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.074	0.035	11.182	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.014	-0.005	10.216	0.019	0.019	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.909	0.991	7.612	0.244	0.244	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.018	0.015	6.982	0.160	0.160	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.866	0.926	8.739	-0.146	-0.146	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.032	0.017	9.148	0.071	0.071	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.005	0.041	11.232	-0.079	-0.079	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.954	0.972	14.957	0.017	0.017	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.864	-0.929	17.277	0.086	0.086	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.010	0.027	20.000	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.796	-0.861	17.625	0.056	0.056	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.967	0.977	18.362	-0.107	-0.107	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.034	-0.019	15.367	0.026	0.026	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.025	0.036	8.379	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.039	-0.014	12.790	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.041	0.025	12.206	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.034	-0.011	10.565	0.016	0.016	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.859	0.935	11.801	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.033	0.029	12.397	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.009	-0.029	9.699	-0.083	-0.083	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.854	-0.926	13.598	0.293	0.293	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.026	-0.020	15.775	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.050	-0.051	18.784	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.031	-0.034	16.681	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.723	-0.832	18.195	0.121	0.121	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.915	0.980	18.186	-0.084	-0.084	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.051	-0.027	17.407	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-1.040	-1.031	20.204	0.065	0.065	0.000	0.000	0.000	0.000
126	A	0	NME	0	0.001	-0.002	23.083	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	1001	HOH	0	0.012	0.001	7.295	-0.103	-0.103	0.000	0.000	0.000	0.000
128	A	1002	HOH	0	0.031	0.021	16.950	0.003	0.003	0.000	0.000	0.000	0.000
129	A	1003	HOH	0	-0.038	-0.022	12.000	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	1004	HOH	0	0.036	0.030	25.347	0.000	0.000	0.000	0.000	0.000	0.000
131	A	1005	HOH	0	-0.022	-0.022	7.471	-0.137	-0.137	0.000	0.000	0.000	0.000
132	A	1006	HOH	0	-0.021	-0.046	13.719	0.012	0.012	0.000	0.000	0.000	0.000
133	A	1007	HOH	0	0.005	-0.005	9.406	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	1008	HOH	0	-0.076	-0.068	24.910	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	1009	HOH	0	0.014	0.014	15.818	0.000	0.000	0.000	0.000	0.000	0.000
136	A	1011	HOH	0	0.025	0.008	14.792	0.022	0.022	0.000	0.000	0.000	0.000
137	A	1012	HOH	0	-0.049	-0.043	17.268	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	1013	HOH	0	-0.033	-0.035	12.243	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	1014	HOH	0	-0.003	0.011	7.571	0.146	0.146	0.000	0.000	0.000	0.000
140	A	1015	HOH	0	-0.042	-0.033	19.585	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	1016	HOH	0	-0.050	-0.029	13.536	0.010	0.010	0.000	0.000	0.000	0.000
142	A	1017	HOH	0	-0.026	-0.025	22.028	0.003	0.003	0.000	0.000	0.000	0.000
143	A	1018	HOH	0	0.040	0.009	24.070	0.002	0.002	0.000	0.000	0.000	0.000
144	A	1019	HOH	0	-0.016	-0.019	19.429	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	1021	HOH	0	-0.010	-0.003	14.579	0.000	0.000	0.000	0.000	0.000	0.000
146	A	1023	HOH	0	-0.025	-0.022	12.594	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	1024	HOH	0	-0.004	0.001	9.717	-0.070	-0.070	0.000	0.000	0.000	0.000
148	A	1026	HOH	0	-0.067	-0.054	15.979	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	1032	HOH	0	0.033	0.023	13.913	0.020	0.020	0.000	0.000	0.000	0.000
150	A	1035	HOH	0	-0.006	-0.022	10.793	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	1037	HOH	0	-0.015	-0.028	19.464	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	1042	HOH	0	-0.005	0.005	22.218	0.004	0.004	0.000	0.000	0.000	0.000
153	A	1043	HOH	0	-0.013	-0.006	12.206	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	1048	HOH	0	0.004	0.001	6.729	-0.187	-0.187	0.000	0.000	0.000	0.000
155	A	1050	HOH	0	0.008	0.005	16.890	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	1052	HOH	0	-0.046	-0.034	22.451	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	1061	HOH	0	-0.034	-0.027	5.235	-0.133	-0.133	0.000	0.000	0.000	0.000
158	A	1075	HOH	0	-0.033	-0.016	27.169	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	1077	HOH	0	-0.039	-0.032	13.957	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	1079	HOH	0	-0.026	-0.019	25.757	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	1089	HOH	0	-0.013	-0.012	16.380	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	1107	HOH	0	-0.025	-0.020	18.348	0.001	0.001	0.000	0.000	0.000	0.000
163	A	1120	HOH	0	0.017	0.029	5.879	-0.066	-0.066	0.000	0.000	0.000	0.000
164	A	1133	HOH	0	-0.027	-0.025	16.215	0.008	0.008	0.000	0.000	0.000	0.000
165	A	1134	HOH	0	-0.011	-0.014	26.217	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	1152	HOH	0	-0.018	-0.014	10.253	0.018	0.018	0.000	0.000	0.000	0.000
167	A	2006	HOH	0	-0.025	-0.018	18.675	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	2008	HOH	0	0.023	0.016	24.992	0.003	0.003	0.000	0.000	0.000	0.000
169	A	2059	HOH	0	-0.041	-0.035	9.607	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	2096	HOH	0	-0.006	0.004	28.105	0.001	0.001	0.000	0.000	0.000	0.000
171	A	3002	HOH	0	0.006	0.006	20.462	0.003	0.003	0.000	0.000	0.000	0.000
172	A	3011	HOH	0	-0.036	-0.040	8.466	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	3012	HOH	0	-0.072	-0.042	23.629	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	3016	HOH	0	0.004	-0.009	12.134	0.017	0.017	0.000	0.000	0.000	0.000
175	A	3022	HOH	0	-0.041	-0.025	15.224	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	3037	HOH	0	-0.054	-0.038	17.660	0.006	0.006	0.000	0.000	0.000	0.000
177	A	3053	HOH	0	0.001	-0.009	14.027	0.015	0.015	0.000	0.000	0.000	0.000
178	A	3203	HOH	0	-0.022	-0.012	25.986	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	4001	HOH	0	0.000	-0.011	18.645	0.009	0.009	0.000	0.000	0.000	0.000
180	A	4015	HOH	0	0.023	0.009	15.001	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	4025	HOH	0	-0.039	-0.049	17.133	0.005	0.005	0.000	0.000	0.000	0.000
182	A	4034	HOH	0	0.016	0.005	22.061	0.002	0.002	0.000	0.000	0.000	0.000
183	A	4035	HOH	0	0.038	0.022	9.033	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	4039	HOH	0	-0.012	-0.009	13.742	0.001	0.001	0.000	0.000	0.000	0.000
185	A	4061	HOH	0	-0.031	-0.025	27.095	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	4102	HOH	0	0.037	0.023	21.783	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	4111	HOH	0	0.025	0.015	20.717	0.004	0.004	0.000	0.000	0.000	0.000
188	A	4119	HOH	0	-0.048	-0.040	8.672	0.094	0.094	0.000	0.000	0.000	0.000
189	A	4124	HOH	0	-0.032	-0.052	13.142	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	5012	HOH	0	0.008	0.011	23.823	0.000	0.000	0.000	0.000	0.000	0.000
191	A	5013	HOH	0	0.000	0.007	28.645	0.001	0.001	0.000	0.000	0.000	0.000
192	A	5020	HOH	0	-0.006	-0.010	8.486	0.042	0.042	0.000	0.000	0.000	0.000
193	A	5034	HOH	0	-0.009	0.001	9.985	0.027	0.027	0.000	0.000	0.000	0.000
194	A	5058	HOH	0	-0.048	-0.051	12.209	0.007	0.007	0.000	0.000	0.000	0.000
195	A	5061	HOH	0	-0.028	-0.016	22.820	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	5084	HOH	0	0.017	0.019	26.525	0.001	0.001	0.000	0.000	0.000	0.000
197	A	5094	HOH	0	-0.033	-0.016	9.675	0.028	0.028	0.000	0.000	0.000	0.000

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