FMO DATABASE

FMODB ID: Y1682

Calculation Name: 2OS0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | nickel (ii) ion

Ligand 3-letter code: SO4 | NI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OS0

Chain ID: A

ChEMBL ID:

UniProt ID: Q82ZJ0

Base Structure: X-ray

Registration Date: 2025-10-04

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2086536.813675
FMO2-HF: Nuclear repulsion	2011936.589101
FMO2-HF: Total energy	-74600.224574
FMO2-MP2: Total energy	-74815.761939

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: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.
-255.085	-248.342	3.708	-4.39	-6.06	-0.045

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 : 1 / q_Mulliken : 0.810 / q_NPA : 0.905

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	THR	0	-0.018	-0.004	3.249	0.631	2.960	0.117	-1.193	-1.254	-0.006
4	A	4	MET	0	0.089	0.044	5.033	2.062	2.155	-0.001	-0.009	-0.083	0.000
36	A	36	ASP	-1	-0.876	-0.944	2.667	-80.312	-76.447	0.642	-2.598	-1.909	-0.030
37	A	37	MET	0	-0.057	-0.027	4.878	-1.674	-1.635	-0.001	-0.004	-0.034	0.000
39	A	39	THR	0	-0.033	-0.021	4.205	0.998	1.142	-0.001	-0.017	-0.126	0.000
43	A	43	ASN	0	-0.020	-0.028	3.055	3.884	4.479	0.088	-0.203	-0.480	-0.002
53	A	53	LEU	0	-0.063	-0.037	2.282	-2.249	-2.636	2.865	-0.363	-2.114	-0.007
55	A	55	LEU	0	-0.055	-0.025	4.622	-0.805	-0.740	-0.001	-0.003	-0.060	0.000
5	A	5	LYS	1	0.872	0.937	8.006	27.917	27.917	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.812	-0.899	5.727	-49.643	-49.643	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.017	0.009	9.129	1.935	1.935	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.058	-0.004	11.315	1.869	1.869	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.819	0.867	12.094	21.949	21.949	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.735	-0.828	17.566	-12.599	-12.599	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.028	-0.006	21.310	0.144	0.144	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.016	-0.001	17.316	0.991	0.991	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.005	-0.008	20.891	0.092	0.092	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.023	-0.026	17.064	0.885	0.885	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.004	-0.001	17.053	0.036	0.036	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.693	0.803	20.288	13.159	13.159	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.021	0.008	21.644	0.688	0.688	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.052	-0.024	22.600	-0.254	-0.254	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.016	0.005	19.163	-0.087	-0.087	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.900	-0.959	20.605	-12.548	-12.548	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.941	-0.982	20.436	-13.698	-13.698	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.029	-0.016	17.058	-0.141	-0.141	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.015	-0.012	19.409	0.718	0.718	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.028	0.024	20.798	-0.583	-0.583	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.037	-0.030	22.046	0.645	0.645	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.015	0.001	16.052	0.038	0.038	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.017	-0.027	15.621	0.129	0.129	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.787	-0.880	13.256	-21.328	-21.328	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.862	-0.918	11.162	-22.230	-22.230	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.772	-0.878	10.774	-23.122	-23.122	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.748	0.861	12.092	18.905	18.905	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.018	-0.014	6.048	2.736	2.736	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.009	-0.003	7.220	-3.610	-3.610	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.032	0.002	7.789	-1.441	-1.441	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.904	-0.950	7.619	-28.220	-28.220	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.001	0.005	7.602	1.651	1.651	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.066	-0.033	4.837	0.063	0.063	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.010	0.006	5.898	2.276	2.276	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.868	0.930	8.358	23.053	23.053	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.073	-0.038	6.616	1.492	1.492	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.009	-0.033	8.978	2.009	2.009	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.833	-0.901	8.613	-20.032	-20.032	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.008	0.006	10.099	-0.833	-0.833	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.052	-0.021	9.779	0.526	0.526	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.763	0.861	5.137	25.580	25.580	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.057	0.034	6.350	-2.237	-2.237	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.897	-0.935	8.699	-17.948	-17.948	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.865	-0.928	6.453	-25.555	-25.555	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.137	-0.070	5.913	-0.373	-0.373	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.842	0.909	8.699	19.794	19.794	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.072	0.033	10.823	-1.547	-1.547	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.816	-0.933	11.573	-20.936	-20.936	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.007	0.022	13.061	-0.324	-0.324	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.077	-0.050	15.024	0.476	0.476	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.038	0.044	8.946	-0.722	-0.722	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.011	-0.004	13.270	0.056	0.056	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.015	0.008	11.944	-0.818	-0.818	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.015	-0.004	13.013	-0.853	-0.853	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.054	0.010	13.178	0.393	0.393	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.028	-0.012	7.862	-1.190	-1.190	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.837	-0.911	11.272	-20.523	-20.523	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.021	0.005	9.576	1.180	1.180	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.026	0.010	13.975	0.254	0.254	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.844	0.911	14.744	21.024	21.024	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.805	0.890	17.011	13.102	13.102	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.014	-0.010	12.941	0.619	0.619	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.025	-0.010	14.607	-0.430	-0.430	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.005	0.014	11.568	0.377	0.377	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.016	-0.023	13.497	0.482	0.482	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.030	-0.023	12.611	0.289	0.289	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.005	-0.002	15.303	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.041	0.037	16.487	0.886	0.886	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.033	-0.043	19.449	0.348	0.348	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.084	-0.061	21.047	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.886	-0.947	15.787	-16.109	-16.109	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.015	0.002	16.114	-0.472	-0.472	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.906	-0.948	15.125	-15.852	-15.852	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.028	-0.019	11.012	0.079	0.079	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.813	-0.892	12.535	-19.898	-19.898	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.024	-0.028	15.257	0.977	0.977	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.043	-0.015	17.981	0.525	0.525	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.089	-0.072	20.765	0.550	0.550	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.045	-0.006	19.287	-0.070	-0.070	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.098	0.049	15.348	-0.889	-0.889	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.106	-0.047	16.058	0.179	0.179	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.057	0.041	11.979	-0.695	-0.695	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.130	-0.054	15.048	1.533	1.533	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.057	-0.003	12.753	-0.192	-0.192	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.007	0.006	18.630	0.321	0.321	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.022	0.009	19.607	0.858	0.858	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.948	0.962	22.459	11.079	11.079	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.039	0.022	26.040	0.206	0.206	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.094	-0.060	28.588	0.287	0.287	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.011	-0.014	31.825	0.263	0.263	0.000	0.000	0.000	0.000
101	A	101	HIS	0	0.004	-0.004	32.256	-0.383	-0.383	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.070	-0.038	33.871	0.206	0.206	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.028	0.014	36.221	-0.106	-0.106	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.021	0.028	36.235	-0.136	-0.136	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.775	-0.857	34.478	-9.329	-9.329	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.037	-0.021	30.097	0.252	0.252	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.024	0.014	29.997	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.066	0.036	23.776	0.190	0.190	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.007	-0.021	28.261	0.143	0.143	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.925	-0.962	22.966	-12.130	-12.130	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.026	-0.001	26.648	-0.093	-0.093	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.757	-0.866	22.892	-13.192	-13.192	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.054	0.033	20.427	0.312	0.312	0.000	0.000	0.000	0.000
114	A	114	CYS	-1	-0.892	-0.884	17.850	-17.705	-17.705	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.045	0.029	10.720	0.393	0.393	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.004	-0.003	14.598	-0.794	-0.794	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.059	-0.034	16.740	0.931	0.931	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.855	-0.892	16.536	-18.213	-18.213	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.783	0.853	19.469	12.723	12.723	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.840	-0.923	22.866	-11.587	-11.587	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.103	-0.062	24.694	0.309	0.309	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.037	0.027	27.000	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.026	-0.001	29.274	0.255	0.255	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.048	-0.016	29.372	-0.230	-0.230	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.000	0.010	26.472	0.183	0.183	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.055	-0.024	29.467	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.769	0.853	24.712	12.299	12.299	0.000	0.000	0.000	0.000
128	A	128	HIS	1	0.854	0.913	30.854	9.820	9.820	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.026	0.007	30.556	-0.564	-0.564	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.929	0.950	31.156	8.643	8.643	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.035	0.025	25.697	0.270	0.270	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.066	-0.027	29.414	-0.062	-0.062	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.043	0.017	24.007	0.162	0.162	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.096	-0.048	26.465	0.348	0.348	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.063	0.023	20.681	-0.046	-0.046	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.012	0.010	21.380	0.827	0.827	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.724	-0.847	18.795	-15.235	-15.235	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.042	0.024	11.563	0.494	0.494	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.017	-0.001	16.656	-0.376	-0.376	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.015	0.002	19.762	0.462	0.462	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.909	-0.948	21.628	-11.130	-11.130	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.888	0.950	23.233	10.562	10.562	0.000	0.000	0.000	0.000
143	A	143	HIS	1	0.837	0.902	22.662	13.517	13.517	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.904	0.946	25.960	9.819	9.819	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.021	0.019	24.515	0.208	0.208	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.885	0.925	27.756	9.608	9.608	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.080	0.064	23.574	0.105	0.105	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.948	0.945	27.732	10.163	10.163	0.000	0.000	0.000	0.000
149	A	149	ASN	0	0.021	0.007	27.404	-0.188	-0.188	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.140	0.062	19.679	0.169	0.169	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.792	-0.873	22.788	-13.010	-13.010	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.077	-0.037	23.644	-0.331	-0.331	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.023	0.024	23.837	-0.060	-0.060	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.053	0.042	18.608	-0.083	-0.083	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.018	-0.008	20.518	-0.343	-0.343	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.112	-0.089	21.938	0.329	0.329	0.000	0.000	0.000	0.000
157	A	157	HIS	1	0.816	0.873	18.945	15.703	15.703	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.796	-0.916	16.679	-18.360	-18.360	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.058	-0.049	19.370	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.826	-0.890	22.212	-12.120	-12.120	0.000	0.000	0.000	0.000
161	A	161	HIS	1	0.867	0.920	17.264	17.123	17.123	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.010	0.017	18.200	-0.257	-0.257	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.021	-0.012	20.649	0.379	0.379	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.056	0.063	22.602	0.565	0.565	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.050	-0.023	23.742	0.411	0.411	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.001	-0.001	20.156	-1.027	-1.027	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.061	0.018	21.552	0.520	0.520	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.015	-0.039	23.828	0.545	0.545	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.827	-0.878	27.187	-11.455	-11.455	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.067	-0.045	27.119	0.804	0.804	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.035	0.012	27.995	0.332	0.332	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.015	-0.014	32.076	0.122	0.122	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.989	0.970	32.017	9.813	9.813	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.960	-0.959	36.006	-7.555	-7.555	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.059	-0.035	38.499	0.212	0.212	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.021	0.018	33.245	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.029	0.014	31.563	-0.203	-0.203	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.026	-0.004	35.971	0.198	0.198	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.014	0.012	35.188	-0.187	-0.187	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.951	0.970	38.695	8.464	8.464	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.893	-0.957	40.718	-6.992	-6.992	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.047	-0.024	41.248	-0.059	-0.059	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.082	-0.030	35.407	-0.161	-0.161	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.040	-0.029	34.319	0.127	0.127	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.047	0.007	32.354	-0.152	-0.152	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.068	-0.021	27.369	0.171	0.171	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.959	-0.977	29.181	-9.411	-9.411	0.000	0.000	0.000	0.000
188	A	188	LEU	-1	-0.871	-0.905	22.754	-10.999	-10.999	0.000	0.000	0.000	0.000

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