FMO DATABASE

FMODB ID: PZN7N

Calculation Name: 1J3W-A-Xray30

Preferred Name:

Target Type:

Ligand Name: 2-(n-morpholino)-ethanesulfonic acid

ligand 3-letter code: MES

PDB ID: 1J3W

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X9L0

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	243
LigandCharge	SO4=-2,MES=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1460822.255203
FMO2-HF: Nuclear repulsion	1401126.119914
FMO2-HF: Total energy	-59696.135289
FMO2-MP2: Total energy	-59868.980395

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:ACE)

Summations of interaction energy for fragment #1(A:5: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.
-1.698	-0.138	0.095	-0.866	-0.79	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.024

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	VAL	0	0.029	0.028	3.838	1.149	1.963	-0.013	-0.387	-0.415	-0.001
4	A	8	LEU	0	0.017	0.022	7.110	0.034	0.034	0.000	0.000	0.000	0.000
5	A	9	TYR	0	-0.017	-0.002	9.733	0.223	0.223	0.000	0.000	0.000	0.000
6	A	10	GLY	0	0.038	0.013	13.433	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.063	0.022	16.790	0.003	0.003	0.000	0.000	0.000	0.000
8	A	12	PRO	0	0.043	0.024	13.214	0.029	0.029	0.000	0.000	0.000	0.000
9	A	13	TYR	0	-0.010	0.015	13.550	0.019	0.019	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.890	-0.941	15.047	-0.177	-0.177	0.000	0.000	0.000	0.000
11	A	15	ARG	1	0.867	0.903	17.162	0.251	0.251	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.028	0.020	14.178	0.022	0.022	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.022	-0.019	16.221	0.036	0.036	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.791	-0.864	18.540	-0.156	-0.156	0.000	0.000	0.000	0.000
15	A	19	VAL	0	0.039	0.029	18.256	0.021	0.021	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.049	-0.009	15.799	0.027	0.027	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.882	-0.951	19.966	-0.104	-0.104	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.858	-0.921	23.391	-0.116	-0.116	0.000	0.000	0.000	0.000
19	A	23	THR	0	0.024	-0.009	21.311	0.011	0.011	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.087	-0.017	22.948	0.012	0.012	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.930	0.959	25.275	0.096	0.096	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.842	-0.880	26.741	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	27	THR	0	-0.064	-0.048	24.620	0.009	0.009	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.044	0.031	27.876	0.007	0.007	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.033	-0.012	24.697	0.006	0.006	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.867	0.933	26.058	0.003	0.003	0.000	0.000	0.000	0.000
27	A	31	TYR	0	-0.063	-0.058	21.637	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.054	0.033	19.449	0.007	0.007	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.037	-0.028	14.840	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	34	LEU	0	0.053	0.043	10.494	0.008	0.008	0.000	0.000	0.000	0.000
31	A	35	ILE	0	-0.008	-0.009	9.792	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.695	-0.827	4.600	0.875	0.970	-0.001	-0.008	-0.085	0.000
33	A	37	ARG	1	0.793	0.860	6.276	-0.178	-0.178	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.855	0.942	4.813	-1.852	-1.852	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.012	0.010	8.004	-0.073	-0.073	0.000	0.000	0.000	0.000
36	A	40	PHE	0	-0.031	0.004	6.883	-0.069	-0.069	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.003	-0.013	8.921	-0.084	-0.084	0.000	0.000	0.000	0.000
38	A	42	LEU	0	-0.025	0.004	6.286	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.049	0.020	10.340	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	44	HIS	1	0.764	0.868	14.025	0.121	0.121	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.909	0.982	17.155	0.103	0.103	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.728	-0.838	20.832	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.038	0.038	23.949	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.033	-0.036	27.327	0.005	0.005	0.000	0.000	0.000	0.000
45	A	49	TRP	0	-0.084	-0.045	29.855	0.008	0.008	0.000	0.000	0.000	0.000
46	A	50	ALA	0	-0.013	0.018	28.241	0.005	0.005	0.000	0.000	0.000	0.000
47	A	51	PRO	0	0.004	0.012	29.829	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	52	LYS	1	1.013	1.022	26.528	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.033	0.050	23.051	0.006	0.006	0.000	0.000	0.000	0.000
50	A	54	PRO	0	-0.002	0.006	22.592	0.002	0.002	0.000	0.000	0.000	0.000
51	A	55	PRO	0	-0.034	-0.025	21.027	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.076	0.015	17.538	0.014	0.014	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.802	-0.886	15.173	0.042	0.042	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.040	-0.036	15.715	0.034	0.034	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.012	0.008	17.840	0.018	0.018	0.000	0.000	0.000	0.000
56	A	60	ALA	0	0.031	0.021	12.680	0.010	0.010	0.000	0.000	0.000	0.000
57	A	61	THR	0	0.011	-0.005	13.410	0.052	0.052	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.009	0.003	14.447	0.031	0.031	0.000	0.000	0.000	0.000
59	A	63	VAL	0	0.023	0.026	14.291	0.006	0.006	0.000	0.000	0.000	0.000
60	A	64	ALA	0	0.030	0.027	11.213	0.004	0.004	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.043	0.021	12.935	0.031	0.031	0.000	0.000	0.000	0.000
62	A	66	ASN	0	-0.035	0.000	15.586	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.032	0.030	13.318	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.011	0.008	13.655	0.004	0.004	0.000	0.000	0.000	0.000
65	A	69	ALA	0	0.009	0.023	15.284	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	70	THR	0	0.009	0.010	18.770	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	71	GLN	0	0.017	0.003	13.616	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	72	ALA	0	-0.014	0.015	19.298	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	73	LEU	0	0.034	0.002	22.529	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.021	0.026	20.760	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.918	0.959	17.531	-0.194	-0.194	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.058	-0.007	23.420	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.018	-0.007	26.049	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.010	0.018	26.163	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.876	-0.911	21.789	0.041	0.041	0.000	0.000	0.000	0.000
76	A	80	ALA	0	-0.021	-0.008	17.603	0.013	0.013	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.747	0.847	10.968	-0.148	-0.148	0.000	0.000	0.000	0.000
78	A	82	PHE	0	0.000	0.014	18.307	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	83	GLN	0	0.040	0.031	17.088	0.005	0.005	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.808	-0.890	17.645	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.760	-0.855	19.410	0.111	0.111	0.000	0.000	0.000	0.000
82	A	86	VAL	0	-0.001	-0.008	21.647	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	87	HIS	0	-0.065	-0.015	21.810	0.004	0.004	0.000	0.000	0.000	0.000
84	A	88	GLN	0	-0.031	-0.035	25.684	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.006	0.004	28.964	0.004	0.004	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.948	-0.991	30.991	0.017	0.017	0.000	0.000	0.000	0.000
87	A	91	ARG	1	0.908	0.953	32.785	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	92	MET	0	-0.003	0.001	27.489	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	93	GLY	0	0.044	0.034	27.057	0.005	0.005	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.070	-0.025	19.684	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	95	TYR	0	-0.028	-0.032	20.199	0.004	0.004	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.022	-0.016	15.705	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.765	-0.862	16.783	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.821	-0.890	13.289	0.048	0.048	0.000	0.000	0.000	0.000
95	A	99	ALA	0	0.010	0.020	11.817	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	100	GLY	0	0.032	0.010	10.997	-0.095	-0.095	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.879	-0.954	9.872	0.059	0.059	0.000	0.000	0.000	0.000
98	A	102	HIS	0	-0.033	-0.022	4.906	0.377	0.377	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.050	0.028	6.113	0.023	0.023	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.026	-0.001	8.628	0.063	0.063	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.036	0.032	12.021	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	106	VAL	0	-0.029	-0.020	14.645	0.031	0.031	0.000	0.000	0.000	0.000
103	A	107	LEU	0	0.013	0.005	17.232	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	108	VAL	0	-0.013	-0.002	20.891	0.013	0.013	0.000	0.000	0.000	0.000
105	A	109	PHE	0	0.007	-0.004	23.368	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.723	-0.821	26.939	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.903	-0.970	30.546	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	112	THR	0	-0.087	-0.057	32.591	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.027	0.036	28.886	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	114	PRO	0	-0.030	-0.010	30.998	0.004	0.004	0.000	0.000	0.000	0.000
111	A	115	LEU	0	0.085	0.034	27.474	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.005	-0.005	28.700	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.898	0.944	29.366	0.030	0.030	0.000	0.000	0.000	0.000
114	A	118	VAL	0	0.050	0.025	24.420	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.908	0.957	24.500	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.061	-0.007	24.648	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	121	HIS	0	0.010	-0.001	25.168	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	122	GLY	0	0.046	0.037	21.572	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.902	0.968	19.170	0.047	0.047	0.000	0.000	0.000	0.000
120	A	124	ARG	1	0.842	0.898	20.406	0.054	0.054	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.056	0.034	19.450	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	126	SER	0	-0.031	-0.033	16.148	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.792	-0.901	15.609	-0.149	-0.149	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.007	0.011	16.920	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	129	LEU	0	0.001	-0.008	13.501	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	130	ALA	0	0.006	0.023	12.193	-0.089	-0.089	0.000	0.000	0.000	0.000
127	A	131	ARG	1	0.950	0.957	12.517	0.109	0.109	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.014	0.009	12.876	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	133	ALA	0	-0.009	-0.013	8.549	-0.094	-0.094	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-1.008	-1.004	9.449	-0.563	-0.563	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.953	-0.965	11.155	-0.442	-0.442	0.000	0.000	0.000	0.000
132	A	136	ALA	0	-0.002	-0.002	9.873	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	137	LEU	0	-0.073	-0.020	5.044	-0.164	-0.164	0.000	0.000	0.000	0.000
134	A	138	ALA	0	-0.057	-0.030	8.533	0.079	0.079	0.000	0.000	0.000	0.000
135	A	139	ASN	0	-0.075	-0.037	11.485	0.095	0.095	0.000	0.000	0.000	0.000
136	A	140	NME	0	0.045	0.039	12.328	0.067	0.067	0.000	0.000	0.000	0.000
137	A	1306	SO4	-2	-1.739	-1.847	29.361	-0.103	-0.103	0.000	0.000	0.000	0.000
138	A	1304	MES	-1	-0.891	-0.920	31.618	-0.054	-0.054	0.000	0.000	0.000	0.000
139	A	1307	HOH	0	-0.024	-0.014	17.211	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	1308	HOH	0	-0.009	-0.011	27.824	0.002	0.002	0.000	0.000	0.000	0.000
141	A	1309	HOH	0	-0.005	-0.004	10.790	0.040	0.040	0.000	0.000	0.000	0.000
142	A	1310	HOH	0	-0.023	-0.024	21.910	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	1311	HOH	0	0.021	-0.012	29.412	0.001	0.001	0.000	0.000	0.000	0.000
144	A	1312	HOH	0	0.032	0.029	22.667	0.002	0.002	0.000	0.000	0.000	0.000
145	A	1313	HOH	0	-0.029	-0.027	12.441	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	1314	HOH	0	-0.037	-0.025	18.747	0.001	0.001	0.000	0.000	0.000	0.000
147	A	1315	HOH	0	-0.043	-0.027	24.823	0.004	0.004	0.000	0.000	0.000	0.000
148	A	1316	HOH	0	-0.026	-0.031	8.881	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	1317	HOH	0	-0.001	-0.015	22.293	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	1318	HOH	0	-0.048	-0.042	10.969	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	1319	HOH	0	0.011	-0.011	11.811	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	1320	HOH	0	0.010	-0.004	16.384	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1321	HOH	0	-0.041	-0.029	29.640	0.002	0.002	0.000	0.000	0.000	0.000
154	A	1322	HOH	0	-0.012	-0.023	27.182	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	1324	HOH	0	0.011	0.012	18.374	0.006	0.006	0.000	0.000	0.000	0.000
156	A	1325	HOH	0	-0.028	-0.021	17.774	0.010	0.010	0.000	0.000	0.000	0.000
157	A	1326	HOH	0	-0.043	-0.042	17.119	0.010	0.010	0.000	0.000	0.000	0.000
158	A	1327	HOH	0	-0.005	-0.016	19.645	0.006	0.006	0.000	0.000	0.000	0.000
159	A	1328	HOH	0	-0.038	-0.029	30.859	0.001	0.001	0.000	0.000	0.000	0.000
160	A	1329	HOH	0	-0.039	-0.027	21.369	0.000	0.000	0.000	0.000	0.000	0.000
161	A	1331	HOH	0	0.049	0.031	20.956	0.004	0.004	0.000	0.000	0.000	0.000
162	A	1333	HOH	0	0.000	0.001	23.432	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	1334	HOH	0	-0.038	-0.030	11.324	0.008	0.008	0.000	0.000	0.000	0.000
164	A	1336	HOH	0	-0.005	-0.013	27.906	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1339	HOH	0	-0.022	-0.019	30.900	0.002	0.002	0.000	0.000	0.000	0.000
166	A	1340	HOH	0	-0.035	-0.028	17.421	0.004	0.004	0.000	0.000	0.000	0.000
167	A	1342	HOH	0	-0.039	-0.027	21.369	0.000	0.000	0.000	0.000	0.000	0.000
168	A	1343	HOH	0	0.012	-0.002	15.353	0.006	0.006	0.000	0.000	0.000	0.000
169	A	1345	HOH	0	-0.002	-0.002	12.401	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	1346	HOH	0	0.038	0.022	10.624	0.013	0.013	0.000	0.000	0.000	0.000
171	A	1348	HOH	0	0.031	0.024	16.969	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	1349	HOH	0	0.001	0.000	27.981	0.000	0.000	0.000	0.000	0.000	0.000
173	A	1352	HOH	0	-0.037	-0.030	31.346	0.002	0.002	0.000	0.000	0.000	0.000
174	A	1354	HOH	0	0.018	0.009	15.184	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	1355	HOH	0	0.020	0.005	16.029	0.008	0.008	0.000	0.000	0.000	0.000
176	A	1356	HOH	0	-0.005	0.002	8.893	0.052	0.052	0.000	0.000	0.000	0.000
177	A	1357	HOH	0	-0.065	-0.054	29.695	0.000	0.000	0.000	0.000	0.000	0.000
178	A	1358	HOH	0	-0.034	-0.023	34.948	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1359	HOH	0	-0.031	-0.033	21.108	0.006	0.006	0.000	0.000	0.000	0.000
180	A	1362	HOH	0	-0.001	-0.014	3.904	0.166	0.199	0.000	-0.007	-0.026	0.000
181	A	1363	HOH	0	-0.015	-0.011	15.449	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	1364	HOH	0	-0.037	-0.025	10.626	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	1367	HOH	0	-0.028	-0.022	26.293	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	1369	HOH	0	-0.047	-0.029	23.665	0.007	0.007	0.000	0.000	0.000	0.000
185	A	1370	HOH	0	-0.039	-0.022	29.794	0.001	0.001	0.000	0.000	0.000	0.000
186	A	1373	HOH	0	-0.028	-0.028	16.131	0.006	0.006	0.000	0.000	0.000	0.000
187	A	1375	HOH	0	0.003	-0.009	27.394	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	1376	HOH	0	-0.048	-0.046	23.365	0.003	0.003	0.000	0.000	0.000	0.000
189	A	1377	HOH	0	-0.037	-0.026	22.382	0.006	0.006	0.000	0.000	0.000	0.000
190	A	1378	HOH	0	-0.039	-0.035	21.050	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	1379	HOH	0	-0.018	-0.016	20.902	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	1381	HOH	0	-0.030	-0.018	13.604	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	1382	HOH	0	-0.028	-0.026	20.419	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1383	HOH	0	0.001	0.000	14.624	0.015	0.015	0.000	0.000	0.000	0.000
195	A	1385	HOH	0	-0.023	-0.017	27.343	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1386	HOH	0	-0.037	-0.024	11.831	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	1388	HOH	0	-0.034	-0.022	24.763	0.003	0.003	0.000	0.000	0.000	0.000
198	A	1394	HOH	0	0.029	0.015	19.172	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	1395	HOH	0	-0.009	0.007	29.499	0.001	0.001	0.000	0.000	0.000	0.000
200	A	1396	HOH	0	-0.047	-0.046	19.582	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	1398	HOH	0	-0.033	-0.023	33.441	0.001	0.001	0.000	0.000	0.000	0.000
202	A	1404	HOH	0	-0.015	-0.004	29.333	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	1405	HOH	0	-0.006	-0.001	33.527	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1406	HOH	0	-0.037	-0.042	32.240	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1407	HOH	0	-0.056	-0.040	23.113	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1409	HOH	0	0.036	0.027	10.280	0.018	0.018	0.000	0.000	0.000	0.000
207	A	1410	HOH	0	0.034	0.022	32.914	0.002	0.002	0.000	0.000	0.000	0.000
208	A	1413	HOH	0	0.007	0.018	29.874	0.002	0.002	0.000	0.000	0.000	0.000
209	A	1414	HOH	0	-0.048	-0.036	5.011	0.236	0.236	0.000	0.000	0.000	0.000
210	A	1416	HOH	0	-0.001	0.002	23.130	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	1417	HOH	0	-0.041	-0.031	17.077	0.003	0.003	0.000	0.000	0.000	0.000
212	A	1419	HOH	0	-0.051	-0.036	26.049	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1420	HOH	0	0.020	0.017	33.722	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1422	HOH	0	0.028	0.027	9.561	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	1424	HOH	0	0.024	0.017	33.413	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	1427	HOH	0	-0.005	0.000	11.142	0.020	0.020	0.000	0.000	0.000	0.000
217	A	1428	HOH	0	0.006	0.005	11.239	-0.032	-0.032	0.000	0.000	0.000	0.000
218	A	1429	HOH	0	-0.002	-0.010	15.244	0.010	0.010	0.000	0.000	0.000	0.000
219	A	1430	HOH	0	-0.011	-0.005	14.462	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	1434	HOH	0	-0.041	-0.037	3.307	-1.265	-0.647	0.109	-0.464	-0.264	-0.003
221	A	1437	HOH	0	0.007	0.006	17.209	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	1450	HOH	0	-0.039	-0.028	11.987	0.029	0.029	0.000	0.000	0.000	0.000
223	A	1453	HOH	0	0.005	0.000	16.490	0.003	0.003	0.000	0.000	0.000	0.000
224	A	1458	HOH	0	-0.050	-0.037	15.751	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	1463	HOH	0	-0.005	0.003	32.416	0.002	0.002	0.000	0.000	0.000	0.000
226	A	1464	HOH	0	-0.004	0.008	22.798	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	1466	HOH	0	-0.014	-0.022	13.154	0.033	0.033	0.000	0.000	0.000	0.000
228	A	1469	HOH	0	-0.030	-0.012	25.460	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1470	HOH	0	0.008	0.014	25.656	0.005	0.005	0.000	0.000	0.000	0.000
230	A	1479	HOH	0	-0.020	-0.014	22.008	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	1480	HOH	0	0.032	0.025	19.779	0.002	0.002	0.000	0.000	0.000	0.000
232	A	1481	HOH	0	-0.009	-0.023	20.182	0.007	0.007	0.000	0.000	0.000	0.000
233	A	1487	HOH	0	-0.032	-0.025	8.413	0.079	0.079	0.000	0.000	0.000	0.000
234	A	1488	HOH	0	-0.050	-0.029	23.537	0.006	0.006	0.000	0.000	0.000	0.000
235	A	1493	HOH	0	-0.002	-0.003	18.693	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	1497	HOH	0	-0.001	-0.009	34.629	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1498	HOH	0	-0.014	-0.012	13.877	0.004	0.004	0.000	0.000	0.000	0.000
238	A	1502	HOH	0	-0.041	-0.026	22.381	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1503	HOH	0	-0.028	-0.022	31.423	0.002	0.002	0.000	0.000	0.000	0.000
240	A	1505	HOH	0	-0.012	-0.011	27.445	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1507	HOH	0	-0.037	-0.030	29.373	0.000	0.000	0.000	0.000	0.000	0.000
242	B	270	HOH	0	-0.024	-0.021	20.758	-0.005	-0.005	0.000	0.000	0.000	0.000
243	D	1314	HOH	0	0.005	-0.003	15.306	0.014	0.014	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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