FMO DATABASE

FMODB ID: XMM1Z

Calculation Name: 1RTT-A-Xray13

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 1RTT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I4D4

Base Structure: X-ray

Registration Date: 2018-03-01

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	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	177
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1758333.102512
FMO2-HF: Nuclear repulsion	1692144.032249
FMO2-HF: Total energy	-66189.070263
FMO2-MP2: Total energy	-66383.964457

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:6:ACE)

Summations of interaction energy for fragment #1(A:6: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.
-1.191	-1.569	3.652	-1.756	-1.518	-0.017

Interaction energy analysis for fragmet #1(A:6:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.032

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	8	LYS	1	0.900	0.950	3.880	1.653	2.343	-0.009	-0.295	-0.386	0.000
4	A	9	VAL	0	0.045	0.022	6.471	0.066	0.066	0.000	0.000	0.000	0.000
5	A	10	LEU	0	0.012	0.012	9.633	0.134	0.134	0.000	0.000	0.000	0.000
6	A	11	GLY	0	-0.012	-0.010	12.924	0.000	0.000	0.000	0.000	0.000	0.000
7	A	12	ILE	0	-0.006	-0.016	15.494	0.033	0.033	0.000	0.000	0.000	0.000
8	A	13	SER	0	0.029	-0.005	19.044	0.000	0.000	0.000	0.000	0.000	0.000
9	A	14	GLY	0	-0.018	-0.019	22.029	0.003	0.003	0.000	0.000	0.000	0.000
10	A	15	SER	0	-0.062	-0.061	25.374	0.010	0.010	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.042	0.016	26.295	0.000	0.000	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.808	0.928	28.635	0.050	0.050	0.000	0.000	0.000	0.000
13	A	18	SER	0	0.039	-0.001	28.481	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	19	GLY	0	0.005	0.003	28.081	0.001	0.001	0.000	0.000	0.000	0.000
15	A	20	SER	0	-0.077	-0.052	26.451	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	21	TYR	0	0.077	0.010	26.222	0.002	0.002	0.000	0.000	0.000	0.000
17	A	22	ASN	0	0.003	-0.015	23.966	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	23	SER	0	0.047	0.020	21.945	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	24	ALA	0	0.010	0.024	21.231	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	25	ALA	0	0.010	0.001	21.417	0.003	0.003	0.000	0.000	0.000	0.000
21	A	26	LEU	0	-0.015	-0.006	16.834	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	27	GLN	0	0.000	0.000	16.636	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.854	-0.936	17.278	0.000	0.000	0.000	0.000	0.000	0.000
24	A	29	ALA	0	-0.009	-0.008	15.191	0.007	0.007	0.000	0.000	0.000	0.000
25	A	30	ILE	0	-0.041	-0.012	12.096	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	31	GLY	0	-0.036	-0.012	12.133	0.034	0.034	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.072	-0.040	14.088	0.025	0.025	0.000	0.000	0.000	0.000
28	A	33	VAL	0	-0.021	-0.001	8.802	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	34	PRO	0	-0.016	0.004	7.690	0.103	0.103	0.000	0.000	0.000	0.000
30	A	35	PRO	0	0.023	-0.014	7.396	0.034	0.034	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.000	-0.003	3.240	-0.275	-0.144	0.072	-0.097	-0.106	0.000
32	A	37	MET	0	-0.023	0.016	2.557	-0.438	-1.727	3.590	-1.359	-0.941	-0.017
33	A	38	SER	0	-0.054	-0.022	4.939	0.514	0.604	-0.001	-0.005	-0.085	0.000
34	A	39	ILE	0	0.045	0.016	6.938	-0.239	-0.239	0.000	0.000	0.000	0.000
35	A	40	GLU	-1	-0.979	-0.980	10.222	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.007	-0.004	12.197	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	42	ALA	0	0.008	0.008	15.885	0.012	0.012	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.872	-0.910	18.213	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	44	ILE	0	-0.003	-0.022	21.719	0.000	0.000	0.000	0.000	0.000	0.000
40	A	45	SER	0	-0.069	-0.057	24.343	0.006	0.006	0.000	0.000	0.000	0.000
41	A	46	GLY	0	-0.004	0.007	26.609	0.005	0.005	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.074	-0.032	24.291	0.001	0.001	0.000	0.000	0.000	0.000
43	A	48	PRO	0	0.010	0.020	28.655	0.002	0.002	0.000	0.000	0.000	0.000
44	A	49	LEU	0	0.027	0.000	31.780	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	50	TYR	0	-0.055	-0.056	31.905	0.001	0.001	0.000	0.000	0.000	0.000
46	A	51	ASN	0	0.020	0.000	34.047	0.003	0.003	0.000	0.000	0.000	0.000
47	A	52	GLU	-1	-0.828	-0.899	36.198	-0.070	-0.070	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.890	-0.945	37.234	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	54	VAL	0	-0.077	-0.038	34.463	0.002	0.002	0.000	0.000	0.000	0.000
50	A	55	TYR	0	-0.011	-0.032	30.445	0.000	0.000	0.000	0.000	0.000	0.000
51	A	56	ALA	0	-0.022	-0.003	34.052	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.069	-0.029	36.480	0.002	0.002	0.000	0.000	0.000	0.000
53	A	58	GLY	0	-0.005	0.005	32.483	0.002	0.002	0.000	0.000	0.000	0.000
54	A	59	PHE	0	-0.040	-0.022	27.768	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.012	0.012	29.658	0.004	0.004	0.000	0.000	0.000	0.000
56	A	61	PRO	0	0.082	0.026	27.446	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.000	0.006	25.280	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	63	VAL	0	-0.002	-0.001	24.119	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.941	-0.957	23.572	-0.083	-0.083	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.965	0.984	16.666	0.063	0.063	0.000	0.000	0.000	0.000
61	A	66	PHE	0	0.017	0.002	19.116	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.880	0.921	18.950	0.104	0.104	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.955	-0.973	18.092	-0.154	-0.154	0.000	0.000	0.000	0.000
64	A	69	GLN	0	-0.045	-0.030	15.019	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	70	ILE	0	-0.028	-0.007	14.111	-0.061	-0.061	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.947	0.971	14.795	0.125	0.125	0.000	0.000	0.000	0.000
67	A	72	ALA	0	-0.053	-0.033	11.813	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	73	ALA	0	-0.035	0.011	10.109	-0.104	-0.104	0.000	0.000	0.000	0.000
69	A	74	ASP	-1	-0.816	-0.890	6.281	-2.108	-2.108	0.000	0.000	0.000	0.000
70	A	75	ALA	0	-0.018	-0.015	9.479	0.092	0.092	0.000	0.000	0.000	0.000
71	A	76	LEU	0	-0.014	0.000	11.558	0.048	0.048	0.000	0.000	0.000	0.000
72	A	77	LEU	0	0.028	0.014	14.130	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	78	PHE	0	0.000	0.001	15.841	0.033	0.033	0.000	0.000	0.000	0.000
74	A	79	ALA	0	0.035	0.020	19.560	0.004	0.004	0.000	0.000	0.000	0.000
75	A	80	THR	0	0.003	-0.023	21.741	0.011	0.011	0.000	0.000	0.000	0.000
76	A	81	PRO	0	-0.006	0.014	25.183	0.004	0.004	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.810	-0.895	28.425	-0.078	-0.078	0.000	0.000	0.000	0.000
78	A	83	TYR	0	-0.025	-0.017	31.325	0.005	0.005	0.000	0.000	0.000	0.000
79	A	84	ASN	0	-0.037	-0.029	34.736	0.000	0.000	0.000	0.000	0.000	0.000
80	A	85	TYR	0	-0.033	-0.028	35.929	0.000	0.000	0.000	0.000	0.000	0.000
81	A	86	SER	0	0.074	0.069	33.249	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	87	MET	0	0.042	0.021	28.282	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.007	0.028	29.188	0.006	0.006	0.000	0.000	0.000	0.000
84	A	89	GLY	0	0.034	0.000	30.237	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	90	VAL	0	0.022	0.011	28.115	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	91	LEU	0	0.050	0.032	23.405	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.825	0.898	26.657	0.093	0.093	0.000	0.000	0.000	0.000
88	A	93	ASN	0	0.030	0.016	28.854	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	94	ALA	0	0.008	0.009	24.813	0.000	0.000	0.000	0.000	0.000	0.000
90	A	95	ILE	0	-0.003	-0.005	23.609	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	96	ASP	-1	-0.808	-0.895	25.610	-0.103	-0.103	0.000	0.000	0.000	0.000
92	A	97	TRP	0	-0.016	-0.016	27.490	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	98	ALA	0	-0.016	-0.016	22.624	0.001	0.001	0.000	0.000	0.000	0.000
94	A	99	SER	0	-0.057	-0.023	24.274	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	100	ARG	1	0.917	0.980	26.023	0.085	0.085	0.000	0.000	0.000	0.000
96	A	101	PRO	0	0.007	0.028	27.178	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.010	-0.001	26.595	0.006	0.006	0.000	0.000	0.000	0.000
98	A	103	GLU	-1	-0.907	-0.971	23.305	-0.145	-0.145	0.000	0.000	0.000	0.000
99	A	104	GLN	0	-0.017	0.013	22.951	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	105	PRO	0	0.024	-0.009	18.555	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	106	PHE	0	-0.026	-0.016	18.198	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	107	SER	0	-0.023	-0.009	18.918	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	108	GLY	0	0.055	0.032	18.389	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.795	0.907	13.144	0.450	0.450	0.000	0.000	0.000	0.000
105	A	110	PRO	0	0.023	0.033	12.078	0.069	0.069	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.010	-0.013	14.388	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	112	ALA	0	0.017	0.014	15.774	0.022	0.022	0.000	0.000	0.000	0.000
108	A	113	ILE	0	-0.011	-0.004	17.261	0.007	0.007	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.005	0.018	18.482	0.008	0.008	0.000	0.000	0.000	0.000
110	A	115	GLY	0	0.058	0.019	21.865	0.000	0.000	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.024	0.002	24.859	0.005	0.005	0.000	0.000	0.000	0.000
112	A	117	SER	0	0.007	-0.004	27.308	0.003	0.003	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.041	0.034	31.027	0.002	0.002	0.000	0.000	0.000	0.000
114	A	119	GLY	0	-0.012	-0.009	34.149	0.003	0.003	0.000	0.000	0.000	0.000
115	A	120	ARG	1	1.000	0.977	34.211	0.043	0.043	0.000	0.000	0.000	0.000
116	A	121	PHE	0	-0.025	-0.039	33.856	0.000	0.000	0.000	0.000	0.000	0.000
117	A	122	GLY	0	0.072	0.053	30.273	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.045	-0.007	27.495	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.079	0.029	29.357	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	125	ARG	1	0.830	0.897	30.414	0.059	0.059	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.012	0.003	29.125	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	127	GLN	0	-0.016	-0.016	25.167	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	128	TYR	0	-0.053	-0.050	27.144	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	129	HIS	0	-0.028	-0.029	29.530	0.000	0.000	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.020	0.001	22.928	0.000	0.000	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.897	0.935	22.711	0.168	0.168	0.000	0.000	0.000	0.000
127	A	132	GLN	0	-0.003	0.016	26.362	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	133	THR	0	-0.026	-0.022	26.127	0.003	0.003	0.000	0.000	0.000	0.000
129	A	134	LEU	0	-0.015	-0.025	21.442	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	135	VAL	0	0.006	0.020	24.280	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	136	PHE	0	-0.049	-0.021	26.514	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.062	-0.024	23.124	0.002	0.002	0.000	0.000	0.000	0.000
133	A	138	ASP	-1	-0.885	-0.938	22.705	-0.236	-0.236	0.000	0.000	0.000	0.000
134	A	139	VAL	0	-0.020	0.008	18.370	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	140	HIS	0	-0.016	-0.010	17.898	0.030	0.030	0.000	0.000	0.000	0.000
136	A	141	PRO	0	-0.045	-0.020	17.779	-0.041	-0.041	0.000	0.000	0.000	0.000
137	A	142	LEU	0	0.021	0.021	15.305	0.027	0.027	0.000	0.000	0.000	0.000
138	A	143	ASN	0	-0.012	-0.016	19.174	0.026	0.026	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.892	0.967	20.942	0.148	0.148	0.000	0.000	0.000	0.000
140	A	145	PRO	0	0.044	0.018	18.560	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.845	-0.920	21.196	-0.140	-0.140	0.000	0.000	0.000	0.000
142	A	147	VAL	0	0.026	0.009	20.585	0.012	0.012	0.000	0.000	0.000	0.000
143	A	148	MET	0	-0.046	-0.009	23.778	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.019	0.015	23.777	0.008	0.008	0.000	0.000	0.000	0.000
145	A	150	SER	0	-0.013	-0.016	27.960	0.001	0.001	0.000	0.000	0.000	0.000
146	A	151	SER	0	-0.046	-0.016	31.713	0.004	0.004	0.000	0.000	0.000	0.000
147	A	152	ALA	0	0.037	-0.004	29.418	0.003	0.003	0.000	0.000	0.000	0.000
148	A	153	GLN	0	0.023	0.016	30.820	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	154	ASN	0	-0.045	-0.030	33.226	0.006	0.006	0.000	0.000	0.000	0.000
150	A	155	ALA	0	-0.011	0.010	27.963	0.002	0.002	0.000	0.000	0.000	0.000
151	A	156	PHE	0	-0.003	-0.005	23.767	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.854	-0.921	28.206	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	158	ALA	0	-0.049	-0.024	30.333	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	159	GLN	0	-0.075	-0.056	24.615	0.003	0.003	0.000	0.000	0.000	0.000
155	A	160	GLY	0	0.020	-0.006	25.039	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	161	ARG	1	0.968	1.015	23.728	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	162	LEU	0	-0.023	-0.013	21.371	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	163	LEU	0	-0.027	-0.021	24.924	0.006	0.006	0.000	0.000	0.000	0.000
159	A	164	ASP	-1	-0.888	-0.936	26.611	-0.047	-0.047	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.817	-0.936	24.501	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	166	LYS	1	0.972	1.004	23.734	0.057	0.057	0.000	0.000	0.000	0.000
162	A	167	ALA	0	-0.055	-0.043	23.666	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	168	ARG	1	0.914	0.960	19.989	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	169	GLU	-1	-0.902	-0.943	19.157	-0.056	-0.056	0.000	0.000	0.000	0.000
165	A	170	LEU	0	-0.053	-0.025	19.042	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	171	ILE	0	0.000	-0.009	16.374	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	172	GLN	0	-0.006	0.008	14.770	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	173	GLN	0	-0.008	-0.017	14.373	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	174	GLN	0	-0.060	-0.041	15.269	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	175	LEU	0	0.035	0.022	11.112	-0.073	-0.073	0.000	0.000	0.000	0.000
171	A	176	GLN	0	0.014	-0.005	10.482	-0.097	-0.097	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.032	-0.007	11.550	-0.044	-0.044	0.000	0.000	0.000	0.000
173	A	178	LEU	0	-0.039	-0.024	10.692	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	179	GLN	0	-0.057	-0.026	5.233	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	180	LEU	0	-0.081	-0.028	8.352	-0.086	-0.086	0.000	0.000	0.000	0.000
176	A	181	NME	0	-0.007	0.003	10.945	0.000	0.000	0.000	0.000	0.000	0.000
177	A	194	SO4	-2	-1.640	-1.752	27.944	-0.126	-0.126	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE)