FMO DATABASE

FMODB ID: QKL1Y

Calculation Name: 1A3C-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | samarium (iii) ion

Ligand 3-letter code: SO4 | SM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A3C

Chain ID: A

ChEMBL ID:

UniProt ID: P39765

Base Structure: X-ray

Registration Date: 2025-09-02

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	178
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1880682.903376
FMO2-HF: Nuclear repulsion	1811043.652878
FMO2-HF: Total energy	-69639.250499
FMO2-MP2: Total energy	-69842.831325

3D Structure Molmil

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-97.911	-94.981	-0.011	-1.045	-1.875	-0.003

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.922

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	5	ALA	0	0.034	0.032	3.514	-1.013	1.002	-0.016	-0.901	-1.098	-0.003
176	A	178	TYR	0	-0.023	-0.032	4.483	-7.858	-7.718	-0.001	-0.031	-0.108	0.000
177	A	179	GLU	-1	-0.863	-0.945	3.599	-27.565	-26.857	0.007	-0.111	-0.605	0.000
178	A	180	ASN	-1	-0.980	-0.971	5.375	-37.450	-37.383	-0.001	-0.002	-0.064	0.000
4	A	6	VAL	0	0.000	0.000	5.718	1.101	1.101	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.043	-0.021	9.429	0.723	0.723	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.048	-0.030	11.960	1.858	1.858	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.795	-0.899	14.439	-18.267	-18.267	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.816	-0.910	16.334	-14.132	-14.132	0.000	0.000	0.000	0.000
9	A	11	GLN	0	0.021	0.029	19.734	0.675	0.675	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.069	-0.044	17.919	0.791	0.791	0.000	0.000	0.000	0.000
11	A	13	ILE	0	0.036	0.023	17.207	0.589	0.589	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.987	1.003	20.815	12.299	12.299	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.866	0.921	20.222	14.665	14.665	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.044	-0.015	21.598	0.439	0.439	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.035	0.011	23.652	0.392	0.392	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.001	-0.015	26.065	0.523	0.523	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.846	0.937	22.481	12.969	12.969	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.028	0.008	24.543	0.291	0.291	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.032	0.020	28.841	0.312	0.312	0.000	0.000	0.000	0.000
20	A	22	HIS	0	0.038	0.016	31.752	0.403	0.403	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.935	-0.972	28.919	-10.627	-10.627	0.000	0.000	0.000	0.000
22	A	24	MET	0	-0.052	-0.030	30.241	0.213	0.213	0.000	0.000	0.000	0.000
23	A	25	ILE	0	0.034	0.035	34.417	0.234	0.234	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.935	-0.970	36.484	-7.919	-7.919	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.763	0.886	32.677	9.462	9.462	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.115	-0.090	35.890	0.181	0.181	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.894	0.949	39.381	7.671	7.671	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.076	0.039	39.628	-0.215	-0.215	0.000	0.000	0.000	0.000
29	A	31	MET	0	-0.027	-0.012	40.562	0.160	0.160	0.000	0.000	0.000	0.000
30	A	32	ASN	0	0.116	0.038	41.992	-0.239	-0.239	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.119	-0.035	42.769	0.009	0.009	0.000	0.000	0.000	0.000
32	A	34	CYS	0	-0.014	-0.024	37.465	0.017	0.017	0.000	0.000	0.000	0.000
33	A	35	ILE	0	0.012	0.034	37.418	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.016	0.014	32.659	-0.184	-0.184	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.022	0.005	32.535	0.040	0.040	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.002	0.009	28.938	-0.256	-0.256	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.018	-0.018	25.884	0.263	0.263	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.853	0.902	20.345	14.604	14.604	0.000	0.000	0.000	0.000
39	A	41	THR	0	0.025	0.008	21.772	0.016	0.016	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.820	0.878	16.471	18.560	18.560	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.047	0.025	22.231	0.176	0.176	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.014	0.008	24.763	0.435	0.435	0.000	0.000	0.000	0.000
43	A	45	TYR	0	0.013	0.005	23.798	0.362	0.362	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.029	-0.018	21.897	0.164	0.164	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.009	0.004	26.052	0.308	0.308	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.907	0.961	29.136	10.902	10.902	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.707	0.784	22.418	14.007	14.007	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.029	-0.019	27.295	0.128	0.128	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.048	0.031	30.486	0.233	0.233	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.797	-0.874	32.121	-9.867	-9.867	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.770	0.861	27.218	11.199	11.199	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.015	0.002	32.823	0.173	0.173	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.860	-0.913	35.661	-8.402	-8.402	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.060	-0.031	35.532	0.394	0.394	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.109	-0.041	33.653	0.033	0.033	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.875	-0.950	38.112	-7.609	-7.609	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.046	-0.003	40.817	0.227	0.227	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.078	-0.043	42.412	0.237	0.237	0.000	0.000	0.000	0.000
59	A	61	PRO	0	-0.029	-0.015	40.775	-0.183	-0.183	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.019	-0.021	36.323	0.108	0.108	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.034	-0.023	37.797	-0.127	-0.127	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.009	-0.011	32.514	-0.163	-0.163	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.015	0.008	34.585	0.242	0.242	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.941	-0.983	30.673	-10.868	-10.868	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.023	0.006	30.679	0.324	0.324	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.821	-0.880	28.632	-11.497	-11.497	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.020	-0.020	26.975	0.246	0.246	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.016	0.001	25.010	-0.730	-0.730	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.033	-0.029	20.122	0.254	0.254	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.007	-0.006	23.558	-0.059	-0.059	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.809	0.879	22.198	11.904	11.904	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.820	-0.883	22.254	-12.773	-12.773	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.956	-0.970	16.194	-18.419	-18.419	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.007	-0.011	17.345	-0.844	-0.844	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.002	0.004	17.061	0.331	0.331	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.879	0.940	18.845	12.754	12.754	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.805	0.881	21.671	13.923	13.923	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.003	0.006	24.811	0.330	0.330	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.025	-0.031	23.475	0.071	0.071	0.000	0.000	0.000	0.000
80	A	82	ASN	0	-0.050	-0.034	25.662	0.294	0.294	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.807	-0.896	22.174	-13.774	-13.774	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.768	-0.867	25.152	-10.697	-10.697	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.096	-0.043	25.286	-0.312	-0.312	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.000	0.006	27.375	0.420	0.420	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.012	0.001	29.547	-0.350	-0.350	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.804	0.881	28.275	11.180	11.180	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.022	0.008	32.756	0.309	0.309	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.031	-0.022	33.394	-0.349	-0.349	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.927	-0.940	35.104	-8.332	-8.332	0.000	0.000	0.000	0.000
90	A	92	ILE	0	0.031	-0.003	36.015	-0.287	-0.287	0.000	0.000	0.000	0.000
91	A	93	PRO	0	-0.010	0.014	38.301	0.216	0.216	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.032	-0.021	41.314	0.213	0.213	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.807	-0.886	42.682	-7.152	-7.152	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.003	-0.002	39.571	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.062	-0.055	42.939	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.961	-0.982	46.009	-6.596	-6.596	0.000	0.000	0.000	0.000
97	A	99	GLN	0	0.014	0.029	42.828	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.853	0.951	37.927	7.967	7.967	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.045	0.023	35.273	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.036	-0.016	31.321	-0.057	-0.057	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.025	0.016	29.984	-0.120	-0.120	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.002	-0.002	26.405	-0.183	-0.183	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.790	-0.885	23.130	-14.115	-14.115	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.820	-0.926	19.281	-16.604	-16.604	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.055	-0.047	15.983	-0.489	-0.489	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.006	0.006	19.038	0.298	0.298	0.000	0.000	0.000	0.000
107	A	109	TYR	0	0.064	0.010	16.834	-0.539	-0.539	0.000	0.000	0.000	0.000
108	A	110	THR	0	0.066	0.033	20.103	0.714	0.714	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.017	0.002	22.715	0.607	0.607	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.792	0.882	24.161	12.450	12.450	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.031	0.008	23.915	0.193	0.193	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.031	0.022	26.155	0.280	0.280	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.817	0.890	28.505	10.117	10.117	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.007	0.014	29.356	0.318	0.318	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.046	0.019	30.389	0.238	0.238	0.000	0.000	0.000	0.000
116	A	118	MET	0	-0.052	-0.038	31.837	0.294	0.294	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.805	-0.877	34.544	-8.906	-8.906	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.028	0.015	34.493	0.238	0.238	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.014	-0.017	34.782	0.188	0.188	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.058	-0.025	37.874	0.216	0.216	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.933	-0.959	39.565	-7.735	-7.735	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.073	-0.035	39.137	0.171	0.171	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.002	0.002	41.908	0.130	0.130	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.934	0.966	43.306	6.631	6.631	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.042	0.041	39.945	0.136	0.136	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.036	-0.035	42.825	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.071	-0.045	39.287	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	130	ILE	0	0.024	0.021	34.315	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	131	GLN	0	-0.001	0.028	33.310	-0.124	-0.124	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.012	-0.005	26.363	-0.128	-0.128	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.019	0.020	27.775	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.012	-0.011	22.322	-0.185	-0.185	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.031	0.029	19.039	0.080	0.080	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.026	-0.026	15.865	-0.356	-0.356	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.736	-0.826	19.025	-13.790	-13.790	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.855	0.933	13.008	20.932	20.932	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.007	0.008	17.211	-0.307	-0.307	0.000	0.000	0.000	0.000
138	A	140	HIS	0	-0.045	-0.032	16.597	0.078	0.078	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.764	0.856	20.718	13.237	13.237	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.818	-0.895	22.819	-13.360	-13.360	0.000	0.000	0.000	0.000
141	A	143	LEU	0	0.025	0.023	26.289	0.433	0.433	0.000	0.000	0.000	0.000
142	A	144	PRO	0	-0.005	0.002	28.728	-0.318	-0.318	0.000	0.000	0.000	0.000
143	A	145	ILE	0	0.016	0.009	27.720	0.223	0.223	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.933	0.967	27.357	9.092	9.092	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.033	0.021	25.473	0.133	0.133	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.897	-0.937	27.483	-9.511	-9.511	0.000	0.000	0.000	0.000
147	A	149	TYR	0	0.034	-0.004	28.235	0.251	0.251	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.009	-0.007	22.057	-0.353	-0.353	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.006	0.022	21.832	0.136	0.136	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.904	0.933	17.717	15.035	15.035	0.000	0.000	0.000	0.000
151	A	153	ASN	0	0.043	0.028	19.065	-0.248	-0.248	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.006	-0.007	11.254	-0.317	-0.317	0.000	0.000	0.000	0.000
153	A	155	PRO	0	-0.017	0.001	14.917	0.195	0.195	0.000	0.000	0.000	0.000
154	A	156	THR	0	0.007	0.007	12.150	-0.905	-0.905	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.016	-0.022	10.125	2.217	2.217	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.863	0.893	13.056	17.439	17.439	0.000	0.000	0.000	0.000
157	A	159	SER	0	0.028	0.031	9.563	1.226	1.226	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.795	-0.882	7.967	-28.451	-28.451	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.955	0.975	8.873	28.339	28.339	0.000	0.000	0.000	0.000
160	A	162	VAL	0	0.007	-0.004	9.639	-2.918	-2.918	0.000	0.000	0.000	0.000
161	A	163	MET	0	-0.029	0.000	11.048	-0.079	-0.079	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.009	0.002	12.859	-0.678	-0.678	0.000	0.000	0.000	0.000
163	A	165	GLN	0	-0.073	-0.040	10.880	-0.247	-0.247	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.036	0.003	15.782	0.399	0.399	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.841	-0.909	19.362	-15.203	-15.203	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.837	-0.909	21.079	-13.353	-13.353	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.073	-0.035	18.727	0.386	0.386	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.775	-0.864	15.295	-19.372	-19.372	0.000	0.000	0.000	0.000
169	A	171	GLN	0	-0.093	-0.032	16.534	-1.219	-1.219	0.000	0.000	0.000	0.000
170	A	172	ASN	0	0.034	0.010	14.532	0.498	0.498	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.738	-0.810	16.909	-15.757	-15.757	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.096	-0.055	10.784	-1.160	-1.160	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.003	0.000	13.257	0.366	0.366	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.009	-0.009	8.354	-0.857	-0.857	0.000	0.000	0.000	0.000
175	A	177	ILE	0	-0.012	0.004	6.643	2.052	2.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)