FMO DATABASE

FMODB ID: P3J2L

Calculation Name: 3BED-A-Xray26

Preferred Name:

Target Type:

Ligand Name: n-dimethyl-lysine

ligand 3-letter code: MLY

PDB ID: 3BED

Chain ID: A

ChEMBL ID:

UniProt ID: Q838I6

Base Structure: X-ray

Registration Date: 2018-07-26

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	248
LigandCharge	MLY=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1287701.260673
FMO2-HF: Nuclear repulsion	1229126.430116
FMO2-HF: Total energy	-58574.830557
FMO2-MP2: Total energy	-58736.194183

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:0:ACE)

Summations of interaction energy for fragment #1(A:0: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.
10.119	1.984	8.563	2.851	-3.278	-0.023

Interaction energy analysis for fragmet #1(A:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.072 / q_NPA : 0.016

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	2	MLY	1	0.875	0.950	3.299	0.363	0.939	0.134	-0.465	-0.244	-0.002
4	A	3	PRO	0	0.014	0.013	5.377	0.286	0.286	0.000	0.000	0.000	0.000
5	A	4	LYS	1	0.941	0.981	3.503	-2.113	-2.126	0.001	-0.047	0.060	0.000
6	A	5	LEU	0	0.017	0.014	5.701	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.014	0.000	7.710	0.219	0.219	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.001	0.018	10.673	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	8	MET	0	-0.002	-0.004	13.205	0.043	0.043	0.000	0.000	0.000	0.000
10	A	9	SER	0	-0.008	-0.009	16.817	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	10	HIS	0	-0.005	-0.021	20.013	0.018	0.018	0.000	0.000	0.000	0.000
12	A	11	GLY	0	-0.028	-0.007	22.691	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.787	0.866	20.308	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	13	MET	0	0.025	0.023	19.659	0.005	0.005	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.021	0.023	15.252	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.793	-0.894	15.001	0.042	0.042	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.763	-0.878	15.357	0.027	0.027	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.021	-0.017	14.215	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	18	LEU	0	-0.015	0.003	8.532	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.014	0.024	12.136	0.007	0.007	0.000	0.000	0.000	0.000
21	A	20	SER	0	0.021	-0.001	14.476	0.007	0.007	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.001	-0.013	9.904	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	22	GLN	0	0.050	0.050	8.672	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	23	MET	0	-0.064	-0.008	11.565	0.023	0.023	0.000	0.000	0.000	0.000
25	A	24	ILE	0	-0.076	-0.029	13.726	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	25	VAL	0	-0.008	-0.009	8.974	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	26	GLY	0	0.026	0.023	10.880	0.003	0.003	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.813	-0.904	9.384	0.358	0.358	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.046	-0.022	4.804	0.137	0.137	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.019	0.012	4.280	0.067	0.211	-0.001	-0.017	-0.126	0.000
31	A	30	ASP	-1	-0.890	-0.949	3.769	1.188	1.294	0.001	-0.031	-0.075	0.000
32	A	31	ALA	0	-0.006	-0.005	5.087	-0.418	-0.453	-0.001	-0.002	0.038	0.000
33	A	32	ALA	0	-0.005	0.026	7.551	0.112	0.112	0.000	0.000	0.000	0.000
34	A	33	ILE	0	0.023	0.006	10.556	-0.084	-0.084	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.031	-0.019	13.785	0.022	0.022	0.000	0.000	0.000	0.000
36	A	35	SER	0	0.068	0.054	17.227	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	36	MET	0	-0.072	-0.016	20.004	0.008	0.008	0.000	0.000	0.000	0.000
38	A	37	THR	0	0.012	0.025	23.215	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.010	-0.014	26.095	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.789	-0.869	29.296	0.007	0.007	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.807	-0.831	24.578	0.017	0.017	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.048	0.027	27.843	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.020	0.006	26.906	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	SER	0	0.051	0.032	26.693	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	44	GLY	0	0.080	0.063	26.381	0.003	0.003	0.000	0.000	0.000	0.000
46	A	45	THR	0	0.016	-0.010	22.209	0.005	0.005	0.000	0.000	0.000	0.000
47	A	46	GLN	0	0.006	-0.004	21.876	0.004	0.004	0.000	0.000	0.000	0.000
48	A	47	ALA	0	0.029	0.027	22.197	0.002	0.002	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.845	0.915	19.500	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.067	0.037	15.920	0.012	0.012	0.000	0.000	0.000	0.000
51	A	50	ALA	0	-0.033	-0.017	17.426	0.006	0.006	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.010	-0.004	18.675	0.007	0.007	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.040	0.046	12.502	0.019	0.019	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.025	-0.012	13.900	0.022	0.022	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.893	0.934	15.403	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.948	-0.954	13.141	0.245	0.245	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.017	0.010	10.686	0.031	0.031	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.022	0.026	12.552	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	58	ASN	0	-0.032	-0.030	14.153	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	59	VAL	0	-0.008	0.000	8.665	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	60	PRO	0	-0.015	0.002	9.813	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	61	THR	0	0.001	0.009	9.135	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	62	LEU	0	0.001	0.009	9.983	0.040	0.040	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.002	-0.005	10.909	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.005	0.000	11.506	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.010	-0.009	14.503	0.033	0.033	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.687	-0.830	17.902	-0.084	-0.084	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.009	0.009	20.285	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	68	MLY	1	1.026	0.991	23.461	0.104	0.104	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.010	0.017	24.895	0.007	0.007	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.017	0.021	25.744	0.009	0.009	0.000	0.000	0.000	0.000
72	A	71	THR	0	0.014	-0.004	25.215	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	72	PRO	0	0.019	0.008	20.750	0.000	0.000	0.000	0.000	0.000	0.000
74	A	73	CYS	0	0.043	0.021	20.835	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	74	ASN	0	-0.038	-0.027	21.903	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	75	VAL	0	0.016	0.008	20.965	0.001	0.001	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.069	0.041	18.031	0.004	0.004	0.000	0.000	0.000	0.000
78	A	77	MET	0	-0.014	-0.012	19.794	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	78	MET	0	-0.039	-0.010	22.319	0.005	0.005	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.022	0.031	19.386	0.006	0.006	0.000	0.000	0.000	0.000
81	A	80	MET	0	-0.037	-0.012	19.129	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	GLY	0	-0.003	0.014	20.785	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	82	THR	0	-0.087	-0.062	21.076	0.009	0.009	0.000	0.000	0.000	0.000
84	A	83	TYR	0	-0.026	-0.006	16.572	0.015	0.015	0.000	0.000	0.000	0.000
85	A	84	PRO	0	0.056	0.041	18.434	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	85	GLN	0	0.036	0.037	14.197	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	86	LEU	0	0.011	0.028	13.847	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.772	0.854	14.507	0.232	0.232	0.000	0.000	0.000	0.000
89	A	88	VAL	0	0.018	-0.006	15.129	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	89	VAL	0	0.019	0.020	15.718	0.010	0.010	0.000	0.000	0.000	0.000
91	A	90	ALA	0	-0.038	-0.018	17.351	0.005	0.005	0.000	0.000	0.000	0.000
92	A	91	GLY	0	-0.001	0.000	20.007	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.057	-0.016	14.488	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	93	ASN	0	0.046	0.007	17.413	0.007	0.007	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.051	0.000	14.872	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.063	0.041	14.980	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	96	MET	0	-0.031	0.008	14.536	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.002	0.006	11.429	-0.088	-0.088	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.029	0.008	10.062	-0.103	-0.103	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.827	-0.912	10.350	-0.518	-0.518	0.000	0.000	0.000	0.000
101	A	100	ALA	0	-0.016	-0.016	8.771	-0.143	-0.143	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.014	0.012	5.918	-0.495	-0.495	0.000	0.000	0.000	0.000
103	A	102	VAL	0	0.061	0.041	5.575	-0.342	-0.342	0.000	0.000	0.000	0.000
104	A	103	SER	0	0.012	0.102	7.902	0.098	0.098	0.000	0.000	0.000	0.000
105	A	104	PRO	0	0.033	0.007	6.980	-0.568	-0.568	0.000	0.000	0.000	0.000
106	A	105	VAL	0	-0.023	-0.005	8.533	0.079	0.079	0.000	0.000	0.000	0.000
107	A	106	GLU	-1	-0.884	-0.956	8.538	-0.676	-0.676	0.000	0.000	0.000	0.000
108	A	107	ASN	0	-0.003	0.002	10.179	0.036	0.036	0.000	0.000	0.000	0.000
109	A	108	VAL	0	0.064	0.015	11.581	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	109	ASP	-1	-0.765	-0.830	13.218	-0.231	-0.231	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.891	-0.932	14.744	-0.360	-0.360	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.029	0.017	9.103	0.022	0.022	0.000	0.000	0.000	0.000
113	A	112	ALA	0	0.014	-0.002	13.129	0.018	0.018	0.000	0.000	0.000	0.000
114	A	113	ALA	0	0.000	0.017	15.504	0.033	0.033	0.000	0.000	0.000	0.000
115	A	114	TYR	0	-0.015	0.000	13.138	0.055	0.055	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.011	-0.002	11.016	0.029	0.029	0.000	0.000	0.000	0.000
117	A	116	THR	0	-0.028	-0.015	15.491	0.044	0.044	0.000	0.000	0.000	0.000
118	A	117	GLN	0	-0.002	-0.011	18.949	0.047	0.047	0.000	0.000	0.000	0.000
119	A	118	ILE	0	-0.010	0.010	15.607	0.026	0.026	0.000	0.000	0.000	0.000
120	A	119	GLY	0	0.041	-0.001	18.316	0.026	0.026	0.000	0.000	0.000	0.000
121	A	120	GLN	0	-0.030	-0.035	19.379	0.025	0.025	0.000	0.000	0.000	0.000
122	A	121	SER	0	-0.006	0.005	21.845	0.022	0.022	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.006	0.040	20.079	0.014	0.014	0.000	0.000	0.000	0.000
124	A	123	VAL	0	-0.041	-0.004	22.209	0.014	0.014	0.000	0.000	0.000	0.000
125	A	124	THR	0	0.002	0.010	25.249	0.003	0.003	0.000	0.000	0.000	0.000
126	A	125	THR	0	-0.019	-0.007	28.326	0.005	0.005	0.000	0.000	0.000	0.000
127	A	126	ILE	0	-0.006	0.013	27.261	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	127	ASP	-1	-0.858	-0.902	31.398	-0.060	-0.060	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.001	-0.013	33.766	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	129	PRO	0	0.042	0.022	34.558	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.894	-0.923	37.189	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	131	LEU	0	0.011	-0.013	38.076	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	THR	0	-0.059	-0.034	42.356	0.002	0.002	0.000	0.000	0.000	0.000
134	A	133	NME	0	0.000	0.031	44.975	0.002	0.002	0.000	0.000	0.000	0.000
135	A	140	HOH	0	-0.054	-0.040	20.592	0.007	0.007	0.000	0.000	0.000	0.000
136	A	141	HOH	0	-0.005	-0.019	22.708	0.003	0.003	0.000	0.000	0.000	0.000
137	A	142	HOH	0	0.001	-0.011	21.898	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	144	HOH	0	-0.016	-0.020	23.150	0.000	0.000	0.000	0.000	0.000	0.000
139	A	145	HOH	0	0.005	-0.019	18.363	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	146	HOH	0	0.038	0.016	25.023	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	147	HOH	0	-0.049	-0.039	13.912	0.004	0.004	0.000	0.000	0.000	0.000
142	A	148	HOH	0	-0.043	-0.036	31.414	0.000	0.000	0.000	0.000	0.000	0.000
143	A	149	HOH	0	-0.036	-0.024	28.279	0.001	0.001	0.000	0.000	0.000	0.000
144	A	150	HOH	0	-0.016	-0.017	18.886	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	151	HOH	0	-0.033	-0.023	34.450	0.000	0.000	0.000	0.000	0.000	0.000
146	A	152	HOH	0	-0.007	-0.017	15.343	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	153	HOH	0	-0.012	-0.007	30.819	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	HOH	0	0.001	-0.008	22.518	0.004	0.004	0.000	0.000	0.000	0.000
149	A	155	HOH	0	-0.042	-0.028	30.035	0.000	0.000	0.000	0.000	0.000	0.000
150	A	156	HOH	0	-0.023	-0.030	28.166	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	157	HOH	0	-0.027	-0.018	12.690	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	158	HOH	0	-0.062	-0.035	13.986	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	159	HOH	0	-0.006	-0.008	17.978	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	HOH	0	0.003	0.002	13.272	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	161	HOH	0	-0.004	-0.008	27.450	0.000	0.000	0.000	0.000	0.000	0.000
156	A	162	HOH	0	-0.044	-0.032	18.662	0.001	0.001	0.000	0.000	0.000	0.000
157	A	163	HOH	0	0.015	0.023	28.747	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	164	HOH	0	-0.015	-0.030	9.550	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	165	HOH	0	-0.036	-0.024	26.861	0.002	0.002	0.000	0.000	0.000	0.000
160	A	166	HOH	0	-0.025	-0.023	16.916	0.015	0.015	0.000	0.000	0.000	0.000
161	A	167	HOH	0	-0.016	-0.006	3.744	0.082	0.139	0.001	-0.024	-0.034	0.000
162	A	168	HOH	0	-0.007	-0.002	22.233	0.001	0.001	0.000	0.000	0.000	0.000
163	A	169	HOH	0	-0.049	-0.030	10.955	0.006	0.006	0.000	0.000	0.000	0.000
164	A	170	HOH	0	-0.075	-0.054	18.613	0.009	0.009	0.000	0.000	0.000	0.000
165	A	171	HOH	0	-0.030	-0.021	28.432	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	172	HOH	0	-0.037	-0.027	20.599	0.009	0.009	0.000	0.000	0.000	0.000
167	A	173	HOH	0	-0.005	0.005	37.260	0.000	0.000	0.000	0.000	0.000	0.000
168	A	174	HOH	0	-0.049	-0.031	21.496	0.000	0.000	0.000	0.000	0.000	0.000
169	A	175	HOH	0	-0.013	-0.013	24.758	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	176	HOH	0	0.029	-0.026	4.044	-0.036	0.108	0.001	-0.097	-0.047	0.000
171	A	177	HOH	0	-0.024	-0.014	24.436	0.003	0.003	0.000	0.000	0.000	0.000
172	A	178	HOH	0	0.000	0.022	14.793	0.014	0.014	0.000	0.000	0.000	0.000
173	A	179	HOH	0	-0.013	-0.016	11.702	0.011	0.011	0.000	0.000	0.000	0.000
174	A	180	HOH	0	0.005	-0.001	13.664	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	181	HOH	0	0.058	0.036	12.218	0.008	0.008	0.000	0.000	0.000	0.000
176	A	182	HOH	0	0.013	0.005	8.768	0.021	0.021	0.000	0.000	0.000	0.000
177	A	183	HOH	0	-0.027	-0.037	11.190	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	184	HOH	0	-0.033	-0.025	24.511	0.003	0.003	0.000	0.000	0.000	0.000
179	A	185	HOH	0	-0.023	-0.030	10.527	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	187	HOH	0	0.035	0.022	13.044	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	189	HOH	0	-0.023	-0.022	16.908	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	190	HOH	0	0.004	-0.003	31.161	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	191	HOH	0	-0.031	-0.041	10.958	0.024	0.024	0.000	0.000	0.000	0.000
184	A	192	HOH	0	0.029	0.017	16.623	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	193	HOH	0	-0.015	-0.016	8.110	0.014	0.014	0.000	0.000	0.000	0.000
186	A	194	HOH	0	-0.046	-0.027	14.981	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	195	HOH	0	-0.035	-0.024	27.868	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	197	HOH	0	-0.039	-0.027	24.004	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	198	HOH	0	-0.037	-0.024	11.406	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	199	HOH	0	-0.029	-0.024	34.504	0.001	0.001	0.000	0.000	0.000	0.000
191	A	201	HOH	0	0.047	0.037	20.444	0.004	0.004	0.000	0.000	0.000	0.000
192	A	202	HOH	0	0.035	0.029	19.748	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	210	HOH	0	-0.009	0.016	24.285	0.002	0.002	0.000	0.000	0.000	0.000
194	A	213	HOH	0	-0.031	-0.022	32.806	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	215	HOH	0	-0.009	-0.021	2.529	2.842	2.072	1.008	0.335	-0.574	0.001
196	A	219	HOH	0	-0.039	-0.028	6.799	0.105	0.105	0.000	0.000	0.000	0.000
197	A	220	HOH	0	-0.033	-0.023	3.192	0.851	1.376	0.196	-0.395	-0.327	-0.003
198	A	221	HOH	0	-0.037	-0.028	15.349	0.002	0.002	0.000	0.000	0.000	0.000
199	A	225	HOH	0	-0.026	-0.023	28.034	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	226	HOH	0	-0.039	-0.034	17.927	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	227	HOH	0	-0.011	-0.017	12.634	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	228	HOH	0	-0.029	-0.017	14.607	0.012	0.012	0.000	0.000	0.000	0.000
203	A	229	HOH	0	0.025	0.026	19.331	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	231	HOH	0	0.010	-0.007	21.180	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	234	HOH	0	0.033	0.032	24.514	0.001	0.001	0.000	0.000	0.000	0.000
206	A	235	HOH	0	-0.001	-0.002	19.134	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	237	HOH	0	-0.032	-0.030	22.498	0.004	0.004	0.000	0.000	0.000	0.000
208	A	239	HOH	0	-0.028	-0.026	19.663	0.004	0.004	0.000	0.000	0.000	0.000
209	A	243	HOH	0	-0.031	-0.020	29.625	0.000	0.000	0.000	0.000	0.000	0.000
210	A	246	HOH	0	0.006	-0.003	10.340	0.043	0.043	0.000	0.000	0.000	0.000
211	A	248	HOH	0	-0.046	-0.021	17.923	0.015	0.015	0.000	0.000	0.000	0.000
212	A	249	HOH	0	-0.029	-0.018	19.861	0.005	0.005	0.000	0.000	0.000	0.000
213	A	250	HOH	0	0.022	0.016	25.637	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	251	HOH	0	-0.031	-0.022	16.837	0.004	0.004	0.000	0.000	0.000	0.000
215	A	258	HOH	0	-0.049	-0.028	19.478	0.002	0.002	0.000	0.000	0.000	0.000
216	A	261	HOH	0	0.009	0.001	16.921	0.004	0.004	0.000	0.000	0.000	0.000
217	A	262	HOH	0	-0.030	-0.028	20.959	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	264	HOH	0	-0.040	-0.020	15.752	0.017	0.017	0.000	0.000	0.000	0.000
219	A	265	HOH	0	0.023	0.015	9.725	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	266	HOH	0	-0.037	-0.030	38.591	0.001	0.001	0.000	0.000	0.000	0.000
221	A	267	HOH	0	-0.026	-0.046	26.730	0.001	0.001	0.000	0.000	0.000	0.000
222	A	268	HOH	0	-0.049	-0.046	29.360	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	270	HOH	0	-0.030	-0.023	28.675	0.002	0.002	0.000	0.000	0.000	0.000
224	A	272	HOH	0	-0.038	-0.026	18.280	0.004	0.004	0.000	0.000	0.000	0.000
225	A	277	HOH	0	-0.001	-0.001	7.590	0.066	0.066	0.000	0.000	0.000	0.000
226	A	280	HOH	0	-0.085	-0.085	7.683	0.075	0.075	0.000	0.000	0.000	0.000
227	A	281	HOH	0	-0.026	-0.029	18.177	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	286	HOH	0	0.027	0.018	19.353	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	290	HOH	0	-0.040	-0.033	19.878	0.003	0.003	0.000	0.000	0.000	0.000
230	A	291	HOH	0	-0.019	-0.028	27.481	0.002	0.002	0.000	0.000	0.000	0.000
231	A	292	HOH	0	-0.034	-0.020	2.782	0.060	0.885	0.322	-0.659	-0.488	-0.004
232	A	293	HOH	0	-0.041	-0.047	11.333	0.032	0.032	0.000	0.000	0.000	0.000
233	A	294	HOH	0	0.026	0.057	4.069	-0.972	-0.766	0.006	-0.144	-0.069	-0.001
234	A	295	HOH	0	-0.061	-0.055	2.408	9.609	-0.291	6.895	4.397	-1.392	-0.014
235	A	297	HOH	0	-0.038	-0.020	14.006	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	300	HOH	0	-0.082	-0.063	32.816	0.001	0.001	0.000	0.000	0.000	0.000
237	A	302	HOH	0	-0.052	-0.064	12.851	0.010	0.010	0.000	0.000	0.000	0.000
238	A	304	HOH	0	-0.001	-0.001	29.584	0.000	0.000	0.000	0.000	0.000	0.000
239	A	305	HOH	0	-0.018	-0.016	46.201	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	306	HOH	0	-0.043	-0.035	25.394	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	307	HOH	0	-0.002	-0.003	5.379	0.088	0.088	0.000	0.000	0.000	0.000
242	B	141	HOH	0	0.037	0.027	20.386	-0.008	-0.008	0.000	0.000	0.000	0.000
243	B	145	HOH	0	0.007	0.006	19.902	-0.008	-0.008	0.000	0.000	0.000	0.000
244	B	148	HOH	0	0.031	0.019	24.498	0.001	0.001	0.000	0.000	0.000	0.000
245	B	149	HOH	0	0.020	0.012	19.225	-0.002	-0.002	0.000	0.000	0.000	0.000
246	B	152	HOH	0	0.044	0.031	24.648	0.005	0.005	0.000	0.000	0.000	0.000
247	B	182	HOH	0	0.012	0.001	29.183	-0.002	-0.002	0.000	0.000	0.000	0.000
248	B	231	HOH	0	-0.035	-0.015	25.599	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)