FMO DATABASE

FMODB ID: VYKZ1

Calculation Name: 2C2L-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: 2C2L

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WUD1

Base Structure: X-ray

Registration Date: 2025-10-05

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	281
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3471682.25962
FMO2-HF: Nuclear repulsion	3355316.592141
FMO2-HF: Total energy	-116365.667479
FMO2-MP2: Total energy	-116699.606294

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:24:SER)

Summations of interaction energy for fragment #1(A:24:SER)

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.
7.191	8.62	-0.015	-0.651	-0.764	-0.001

Interaction energy analysis for fragmet #1(A:24:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.825 / q_NPA : 0.906

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	26	SER	0	-0.026	-0.050	3.889	-4.379	-3.146	-0.014	-0.601	-0.618	-0.001
33	A	56	ARG	1	0.827	0.929	4.272	51.272	51.468	-0.001	-0.050	-0.146	0.000
4	A	27	ALA	0	0.043	0.003	6.795	0.326	0.326	0.000	0.000	0.000	0.000
5	A	28	GLN	0	0.051	0.025	9.319	1.715	1.715	0.000	0.000	0.000	0.000
6	A	29	GLU	-1	-0.745	-0.832	7.265	-38.958	-38.958	0.000	0.000	0.000	0.000
7	A	30	LEU	0	-0.051	-0.029	5.836	1.168	1.168	0.000	0.000	0.000	0.000
8	A	31	LYS	0	0.061	0.058	9.760	2.027	2.027	0.000	0.000	0.000	0.000
9	A	32	GLU	-1	-0.923	-0.959	12.753	-20.254	-20.254	0.000	0.000	0.000	0.000
10	A	33	GLN	0	-0.036	-0.013	9.602	3.099	3.099	0.000	0.000	0.000	0.000
11	A	34	GLY	0	0.035	0.010	12.900	1.316	1.316	0.000	0.000	0.000	0.000
12	A	35	ASN	0	0.023	0.028	15.173	1.249	1.249	0.000	0.000	0.000	0.000
13	A	36	ARG	1	0.943	0.965	12.184	22.248	22.248	0.000	0.000	0.000	0.000
14	A	37	LEU	0	-0.028	-0.003	14.111	0.855	0.855	0.000	0.000	0.000	0.000
15	A	38	PHE	0	0.004	-0.004	18.118	0.956	0.956	0.000	0.000	0.000	0.000
16	A	39	VAL	0	-0.006	-0.006	20.952	0.771	0.771	0.000	0.000	0.000	0.000
17	A	40	GLY	0	-0.013	-0.001	21.163	0.629	0.629	0.000	0.000	0.000	0.000
18	A	41	ARG	1	0.914	0.953	22.349	11.199	11.199	0.000	0.000	0.000	0.000
19	A	42	LYS	1	0.940	0.986	18.941	14.544	14.544	0.000	0.000	0.000	0.000
20	A	43	TYR	0	0.059	0.024	19.451	-0.702	-0.702	0.000	0.000	0.000	0.000
21	A	44	PRO	0	0.069	0.029	19.845	-0.566	-0.566	0.000	0.000	0.000	0.000
22	A	45	GLU	-1	-0.870	-0.955	16.010	-16.866	-16.866	0.000	0.000	0.000	0.000
23	A	46	ALA	0	-0.007	-0.013	15.017	-1.696	-1.696	0.000	0.000	0.000	0.000
24	A	47	ALA	0	0.012	0.006	15.636	-0.965	-0.965	0.000	0.000	0.000	0.000
25	A	48	ALA	0	0.012	0.003	13.764	-0.817	-0.817	0.000	0.000	0.000	0.000
26	A	49	CYS	0	-0.133	-0.074	11.273	-2.855	-2.855	0.000	0.000	0.000	0.000
27	A	50	TYR	0	0.027	-0.022	11.288	-1.905	-1.905	0.000	0.000	0.000	0.000
28	A	51	GLY	0	0.030	0.021	13.421	-0.128	-0.128	0.000	0.000	0.000	0.000
29	A	52	ARG	1	0.912	0.975	7.501	27.983	27.983	0.000	0.000	0.000	0.000
30	A	53	ALA	0	-0.007	-0.002	9.026	-2.541	-2.541	0.000	0.000	0.000	0.000
31	A	54	ILE	0	0.007	0.004	10.600	-0.436	-0.436	0.000	0.000	0.000	0.000
32	A	55	THR	0	-0.036	-0.033	9.891	0.865	0.865	0.000	0.000	0.000	0.000
34	A	57	ASN	0	-0.002	-0.019	8.531	0.644	0.644	0.000	0.000	0.000	0.000
35	A	58	PRO	0	0.057	0.039	11.876	0.785	0.785	0.000	0.000	0.000	0.000
36	A	59	LEU	0	0.028	0.029	15.212	1.151	1.151	0.000	0.000	0.000	0.000
37	A	60	VAL	0	0.000	0.000	14.982	0.535	0.535	0.000	0.000	0.000	0.000
38	A	61	ALA	0	0.074	0.035	17.686	-0.321	-0.321	0.000	0.000	0.000	0.000
39	A	62	VAL	0	0.021	0.007	18.663	0.063	0.063	0.000	0.000	0.000	0.000
40	A	63	TYR	0	-0.008	-0.029	12.913	-0.375	-0.375	0.000	0.000	0.000	0.000
41	A	64	TYR	0	-0.004	-0.009	17.323	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	65	THR	0	0.005	0.007	19.966	0.547	0.547	0.000	0.000	0.000	0.000
43	A	66	ASN	0	-0.045	-0.020	18.549	1.088	1.088	0.000	0.000	0.000	0.000
44	A	67	ARG	1	0.832	0.890	16.126	17.766	17.766	0.000	0.000	0.000	0.000
45	A	68	ALA	0	0.035	0.022	19.895	0.381	0.381	0.000	0.000	0.000	0.000
46	A	69	LEU	0	0.004	0.018	23.445	0.528	0.528	0.000	0.000	0.000	0.000
47	A	70	CYS	0	-0.068	-0.033	19.046	0.291	0.291	0.000	0.000	0.000	0.000
48	A	71	TYR	0	0.033	0.004	19.546	0.087	0.087	0.000	0.000	0.000	0.000
49	A	72	LEU	0	0.033	0.017	24.316	0.398	0.398	0.000	0.000	0.000	0.000
50	A	73	LYS	1	0.875	0.944	25.319	11.406	11.406	0.000	0.000	0.000	0.000
51	A	74	MET	0	-0.083	-0.026	21.541	-0.109	-0.109	0.000	0.000	0.000	0.000
52	A	75	GLN	0	-0.008	0.007	26.468	0.308	0.308	0.000	0.000	0.000	0.000
53	A	76	GLN	0	-0.024	-0.013	25.134	-0.173	-0.173	0.000	0.000	0.000	0.000
54	A	77	PRO	0	0.065	0.032	27.203	-0.513	-0.513	0.000	0.000	0.000	0.000
55	A	78	GLU	-1	-0.813	-0.916	28.094	-10.297	-10.297	0.000	0.000	0.000	0.000
56	A	79	GLN	0	-0.044	-0.023	22.981	0.154	0.154	0.000	0.000	0.000	0.000
57	A	80	ALA	0	0.001	-0.001	24.345	-0.459	-0.459	0.000	0.000	0.000	0.000
58	A	81	LEU	0	0.043	0.033	25.755	-0.152	-0.152	0.000	0.000	0.000	0.000
59	A	82	ALA	0	0.020	0.003	24.778	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	83	ASP	-1	-0.806	-0.863	20.354	-16.005	-16.005	0.000	0.000	0.000	0.000
61	A	84	CYS	0	-0.033	-0.021	23.266	-0.222	-0.222	0.000	0.000	0.000	0.000
62	A	85	ARG	1	0.917	0.951	26.113	10.219	10.219	0.000	0.000	0.000	0.000
63	A	86	ARG	1	0.916	0.967	20.953	14.293	14.293	0.000	0.000	0.000	0.000
64	A	87	ALA	0	-0.038	-0.029	22.907	-0.124	-0.124	0.000	0.000	0.000	0.000
65	A	88	LEU	0	-0.011	-0.017	23.817	0.037	0.037	0.000	0.000	0.000	0.000
66	A	89	GLU	-1	-0.934	-0.956	24.378	-12.327	-12.327	0.000	0.000	0.000	0.000
67	A	90	LEU	0	-0.086	-0.036	19.863	-0.144	-0.144	0.000	0.000	0.000	0.000
68	A	91	ASP	-1	-0.864	-0.947	24.083	-11.574	-11.574	0.000	0.000	0.000	0.000
69	A	92	GLY	0	0.032	0.017	26.644	0.112	0.112	0.000	0.000	0.000	0.000
70	A	93	GLN	0	-0.030	-0.014	29.886	0.317	0.317	0.000	0.000	0.000	0.000
71	A	94	SER	0	-0.004	0.018	26.524	0.136	0.136	0.000	0.000	0.000	0.000
72	A	95	VAL	0	0.034	0.014	29.084	0.114	0.114	0.000	0.000	0.000	0.000
73	A	96	LYS	1	0.956	0.968	25.868	12.135	12.135	0.000	0.000	0.000	0.000
74	A	97	ALA	0	0.022	0.017	26.484	0.005	0.005	0.000	0.000	0.000	0.000
75	A	98	HIS	0	0.010	0.011	28.072	0.316	0.316	0.000	0.000	0.000	0.000
76	A	99	PHE	0	0.023	0.013	30.932	0.137	0.137	0.000	0.000	0.000	0.000
77	A	100	PHE	0	-0.009	-0.020	25.490	0.082	0.082	0.000	0.000	0.000	0.000
78	A	101	LEU	0	0.015	0.023	29.882	0.067	0.067	0.000	0.000	0.000	0.000
79	A	102	GLY	0	0.032	0.014	31.144	0.182	0.182	0.000	0.000	0.000	0.000
80	A	103	GLN	0	-0.004	-0.013	31.744	0.405	0.405	0.000	0.000	0.000	0.000
81	A	104	CYS	0	-0.075	-0.045	29.549	-0.046	-0.046	0.000	0.000	0.000	0.000
82	A	105	GLN	0	0.009	0.008	32.276	0.301	0.301	0.000	0.000	0.000	0.000
83	A	106	LEU	0	-0.005	0.001	35.540	0.242	0.242	0.000	0.000	0.000	0.000
84	A	107	GLU	-1	-0.968	-0.978	33.443	-8.777	-8.777	0.000	0.000	0.000	0.000
85	A	108	MET	0	-0.114	-0.047	33.001	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	109	GLU	-1	-0.829	-0.891	36.690	-7.342	-7.342	0.000	0.000	0.000	0.000
87	A	110	SER	0	-0.063	-0.016	38.004	0.130	0.130	0.000	0.000	0.000	0.000
88	A	111	TYR	0	-0.026	-0.057	39.810	-0.158	-0.158	0.000	0.000	0.000	0.000
89	A	112	ASP	-1	-0.814	-0.890	41.964	-7.056	-7.056	0.000	0.000	0.000	0.000
90	A	113	GLU	-1	-0.923	-0.977	38.218	-7.919	-7.919	0.000	0.000	0.000	0.000
91	A	114	ALA	0	0.011	0.007	37.503	-0.179	-0.179	0.000	0.000	0.000	0.000
92	A	115	ILE	0	0.003	-0.004	38.507	-0.162	-0.162	0.000	0.000	0.000	0.000
93	A	116	ALA	0	0.026	0.024	40.481	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	117	ASN	0	-0.057	-0.039	35.020	-0.190	-0.190	0.000	0.000	0.000	0.000
95	A	118	LEU	0	-0.002	0.007	35.524	-0.201	-0.201	0.000	0.000	0.000	0.000
96	A	119	GLN	0	0.035	0.015	37.731	-0.103	-0.103	0.000	0.000	0.000	0.000
97	A	120	ARG	1	0.895	0.956	36.110	8.582	8.582	0.000	0.000	0.000	0.000
98	A	121	ALA	0	0.021	0.009	34.354	-0.086	-0.086	0.000	0.000	0.000	0.000
99	A	122	TYR	0	0.006	0.006	35.730	-0.132	-0.132	0.000	0.000	0.000	0.000
100	A	123	SER	0	-0.059	-0.040	38.740	0.056	0.056	0.000	0.000	0.000	0.000
101	A	124	LEU	0	0.022	0.008	33.483	0.034	0.034	0.000	0.000	0.000	0.000
102	A	125	ALA	0	0.003	-0.003	35.240	-0.102	-0.102	0.000	0.000	0.000	0.000
103	A	126	LYS	1	0.883	0.938	36.180	7.313	7.313	0.000	0.000	0.000	0.000
104	A	127	GLU	-1	-0.885	-0.954	36.037	-8.685	-8.685	0.000	0.000	0.000	0.000
105	A	128	GLN	0	-0.092	-0.053	32.275	-0.171	-0.171	0.000	0.000	0.000	0.000
106	A	129	ARG	1	0.904	0.959	35.487	7.780	7.780	0.000	0.000	0.000	0.000
107	A	130	LEU	0	-0.010	0.008	31.327	-0.112	-0.112	0.000	0.000	0.000	0.000
108	A	131	ASN	0	-0.014	-0.015	35.164	0.294	0.294	0.000	0.000	0.000	0.000
109	A	132	PHE	0	-0.053	-0.033	30.944	-0.412	-0.412	0.000	0.000	0.000	0.000
110	A	133	GLY	0	0.050	0.032	36.036	0.061	0.061	0.000	0.000	0.000	0.000
111	A	134	ASP	-1	-0.860	-0.944	38.260	-7.897	-7.897	0.000	0.000	0.000	0.000
112	A	135	ASP	-1	-0.930	-0.958	34.263	-9.205	-9.205	0.000	0.000	0.000	0.000
113	A	136	ILE	0	-0.035	-0.020	34.886	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	137	PRO	0	0.058	0.028	37.997	0.029	0.029	0.000	0.000	0.000	0.000
115	A	138	SER	0	-0.015	-0.005	39.562	0.222	0.222	0.000	0.000	0.000	0.000
116	A	139	ALA	0	0.005	-0.004	37.005	0.110	0.110	0.000	0.000	0.000	0.000
117	A	140	LEU	0	-0.016	-0.003	39.051	0.066	0.066	0.000	0.000	0.000	0.000
118	A	141	ARG	1	0.882	0.938	41.398	7.027	7.027	0.000	0.000	0.000	0.000
119	A	142	ILE	0	-0.048	-0.027	40.282	0.140	0.140	0.000	0.000	0.000	0.000
120	A	143	ALA	0	-0.009	-0.007	40.076	0.079	0.079	0.000	0.000	0.000	0.000
121	A	144	LYS	1	0.882	0.941	42.061	6.947	6.947	0.000	0.000	0.000	0.000
122	A	145	LYS	1	0.903	0.953	45.715	6.736	6.736	0.000	0.000	0.000	0.000
123	A	146	LYS	1	0.924	0.949	38.978	8.207	8.207	0.000	0.000	0.000	0.000
124	A	147	ARG	1	0.815	0.899	44.671	6.765	6.765	0.000	0.000	0.000	0.000
125	A	148	TRP	0	-0.025	-0.022	45.931	0.067	0.067	0.000	0.000	0.000	0.000
126	A	149	ASN	0	-0.026	-0.032	47.702	0.074	0.074	0.000	0.000	0.000	0.000
127	A	150	SER	0	0.027	0.040	46.428	0.154	0.154	0.000	0.000	0.000	0.000
128	A	151	ILE	0	-0.039	-0.029	48.635	0.067	0.067	0.000	0.000	0.000	0.000
129	A	152	GLU	-1	-0.739	-0.838	51.683	-5.548	-5.548	0.000	0.000	0.000	0.000
130	A	153	GLU	-1	-0.896	-0.961	51.179	-6.129	-6.129	0.000	0.000	0.000	0.000
131	A	154	ARG	1	0.859	0.943	48.431	6.486	6.486	0.000	0.000	0.000	0.000
132	A	155	ARG	1	0.735	0.841	54.136	5.627	5.627	0.000	0.000	0.000	0.000
133	A	156	ILE	0	0.018	0.002	57.714	0.020	0.020	0.000	0.000	0.000	0.000
134	A	157	HIS	0	0.020	0.010	58.920	0.112	0.112	0.000	0.000	0.000	0.000
135	A	158	GLN	0	-0.033	-0.020	63.094	0.089	0.089	0.000	0.000	0.000	0.000
136	A	159	GLU	-1	-0.815	-0.891	65.532	-4.900	-4.900	0.000	0.000	0.000	0.000
137	A	160	SER	0	0.070	0.020	68.016	0.042	0.042	0.000	0.000	0.000	0.000
138	A	161	GLU	-1	-0.965	-0.960	71.782	-4.286	-4.286	0.000	0.000	0.000	0.000
139	A	162	LEU	0	0.003	0.006	75.131	0.029	0.029	0.000	0.000	0.000	0.000
140	A	163	HIS	0	0.022	0.011	68.131	0.065	0.065	0.000	0.000	0.000	0.000
141	A	164	SER	0	-0.025	-0.030	70.995	0.008	0.008	0.000	0.000	0.000	0.000
142	A	165	TYR	0	-0.041	-0.019	72.070	0.011	0.011	0.000	0.000	0.000	0.000
143	A	166	LEU	0	0.026	-0.007	74.520	0.012	0.012	0.000	0.000	0.000	0.000
144	A	167	THR	0	0.020	0.014	68.544	0.003	0.003	0.000	0.000	0.000	0.000
145	A	168	ARG	1	0.950	0.967	71.629	4.301	4.301	0.000	0.000	0.000	0.000
146	A	169	LEU	0	-0.042	-0.008	72.954	0.031	0.031	0.000	0.000	0.000	0.000
147	A	170	ILE	0	0.006	0.010	71.510	0.026	0.026	0.000	0.000	0.000	0.000
148	A	171	ALA	0	-0.020	-0.009	70.455	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	172	ALA	0	0.024	0.006	72.006	0.004	0.004	0.000	0.000	0.000	0.000
150	A	173	GLU	-1	-0.879	-0.930	75.351	-4.048	-4.048	0.000	0.000	0.000	0.000
151	A	174	ARG	1	0.811	0.871	66.871	4.782	4.782	0.000	0.000	0.000	0.000
152	A	175	GLU	-1	-0.911	-0.945	72.339	-4.455	-4.455	0.000	0.000	0.000	0.000
153	A	176	ARG	1	0.868	0.929	74.229	4.110	4.110	0.000	0.000	0.000	0.000
154	A	177	GLU	-1	-0.892	-0.952	75.313	-4.097	-4.097	0.000	0.000	0.000	0.000
155	A	178	LEU	0	-0.026	-0.035	69.315	0.003	0.003	0.000	0.000	0.000	0.000
156	A	179	GLU	-1	-1.005	-1.014	71.498	-4.590	-4.590	0.000	0.000	0.000	0.000
157	A	180	GLU	-1	-1.020	-0.993	74.933	-4.033	-4.033	0.000	0.000	0.000	0.000
158	A	181	CYS	0	-0.095	-0.027	77.599	0.085	0.085	0.000	0.000	0.000	0.000
159	A	182	GLN	0	0.015	0.007	72.846	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	183	ARG	1	0.890	0.926	73.317	4.364	4.364	0.000	0.000	0.000	0.000
161	A	184	ASN	0	-0.015	0.001	77.444	0.070	0.070	0.000	0.000	0.000	0.000
162	A	185	HIS	1	0.827	0.909	79.272	4.043	4.043	0.000	0.000	0.000	0.000
163	A	186	GLU	-1	-0.790	-0.884	76.335	-4.283	-4.283	0.000	0.000	0.000	0.000
164	A	187	GLY	0	-0.047	-0.007	77.366	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	188	HIS	0	-0.067	-0.046	79.198	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	189	GLU	-1	-0.879	-0.953	75.975	-4.199	-4.199	0.000	0.000	0.000	0.000
167	A	190	ASP	-1	-0.832	-0.907	71.766	-4.541	-4.541	0.000	0.000	0.000	0.000
168	A	191	ASP	-1	-0.916	-0.964	66.903	-4.898	-4.898	0.000	0.000	0.000	0.000
169	A	192	GLY	0	-0.014	-0.010	68.540	-0.038	-0.038	0.000	0.000	0.000	0.000
170	A	193	HIS	0	-0.093	-0.040	69.617	-0.075	-0.075	0.000	0.000	0.000	0.000
171	A	194	ILE	0	0.017	0.002	71.487	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	195	ARG	1	1.003	1.012	61.002	5.134	5.134	0.000	0.000	0.000	0.000
173	A	196	ALA	0	-0.069	-0.034	67.329	-0.075	-0.075	0.000	0.000	0.000	0.000
174	A	197	GLN	0	-0.005	-0.020	69.156	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	198	GLN	0	0.026	0.028	67.891	0.061	0.061	0.000	0.000	0.000	0.000
176	A	199	ALA	0	0.064	0.030	66.060	0.013	0.013	0.000	0.000	0.000	0.000
177	A	200	CYS	0	-0.098	-0.036	67.859	0.008	0.008	0.000	0.000	0.000	0.000
178	A	201	ILE	0	0.005	0.003	70.898	0.033	0.033	0.000	0.000	0.000	0.000
179	A	202	GLU	-1	-0.872	-0.936	66.687	-4.878	-4.878	0.000	0.000	0.000	0.000
180	A	203	ALA	0	0.020	0.007	67.058	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	204	LYS	1	0.846	0.930	68.363	4.433	4.433	0.000	0.000	0.000	0.000
182	A	205	HIS	0	-0.005	-0.008	70.939	0.058	0.058	0.000	0.000	0.000	0.000
183	A	206	ASP	-1	-0.771	-0.874	65.948	-4.920	-4.920	0.000	0.000	0.000	0.000
184	A	207	LYS	1	0.852	0.942	67.342	4.731	4.731	0.000	0.000	0.000	0.000
185	A	208	TYR	0	0.039	0.006	69.539	0.014	0.014	0.000	0.000	0.000	0.000
186	A	209	MET	0	-0.022	0.004	65.152	0.038	0.038	0.000	0.000	0.000	0.000
187	A	210	ALA	0	0.011	0.016	66.456	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	211	ASP	-1	-0.870	-0.937	67.790	-4.566	-4.566	0.000	0.000	0.000	0.000
189	A	212	MET	0	-0.055	-0.023	70.869	0.033	0.033	0.000	0.000	0.000	0.000
190	A	213	ASP	-1	-0.846	-0.936	65.957	-4.880	-4.880	0.000	0.000	0.000	0.000
191	A	214	GLU	-1	-0.942	-0.973	66.488	-4.879	-4.879	0.000	0.000	0.000	0.000
192	A	215	LEU	0	-0.034	0.004	68.350	0.013	0.013	0.000	0.000	0.000	0.000
193	A	216	PHE	0	0.015	-0.021	69.498	0.026	0.026	0.000	0.000	0.000	0.000
194	A	217	SER	0	-0.087	-0.042	65.547	-0.055	-0.055	0.000	0.000	0.000	0.000
195	A	218	GLN	0	-0.092	-0.068	67.545	0.004	0.004	0.000	0.000	0.000	0.000
196	A	219	VAL	0	-0.037	-0.004	70.016	0.046	0.046	0.000	0.000	0.000	0.000
197	A	220	ASP	-1	-0.936	-0.969	71.307	-4.497	-4.497	0.000	0.000	0.000	0.000
198	A	221	GLU	-1	-0.834	-0.898	67.380	-4.850	-4.850	0.000	0.000	0.000	0.000
199	A	222	LYS	1	0.858	0.909	64.613	4.703	4.703	0.000	0.000	0.000	0.000
200	A	223	ARG	1	0.809	0.898	63.090	4.780	4.780	0.000	0.000	0.000	0.000
201	A	224	LYS	1	0.928	0.977	61.928	4.889	4.889	0.000	0.000	0.000	0.000
202	A	225	LYS	1	0.935	0.971	53.790	5.924	5.924	0.000	0.000	0.000	0.000
203	A	226	ARG	1	0.900	0.978	56.841	5.451	5.451	0.000	0.000	0.000	0.000
204	A	227	ASP	-1	-0.884	-0.947	53.357	-6.129	-6.129	0.000	0.000	0.000	0.000
205	A	228	ILE	0	-0.041	-0.009	51.331	0.102	0.102	0.000	0.000	0.000	0.000
206	A	229	PRO	0	0.047	0.033	53.279	-0.120	-0.120	0.000	0.000	0.000	0.000
207	A	230	ASP	-1	-0.783	-0.884	49.797	-6.545	-6.545	0.000	0.000	0.000	0.000
208	A	231	TYR	0	-0.056	-0.033	52.543	-0.085	-0.085	0.000	0.000	0.000	0.000
209	A	232	LEU	0	0.056	0.034	55.345	0.058	0.058	0.000	0.000	0.000	0.000
210	A	233	CYS	0	-0.046	-0.001	50.530	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	234	GLY	0	-0.009	-0.016	51.410	0.034	0.034	0.000	0.000	0.000	0.000
212	A	235	LYS	1	0.851	0.917	48.757	6.124	6.124	0.000	0.000	0.000	0.000
213	A	236	ILE	0	-0.004	-0.005	45.281	-0.090	-0.090	0.000	0.000	0.000	0.000
214	A	237	SER	0	0.052	0.029	45.341	-0.163	-0.163	0.000	0.000	0.000	0.000
215	A	238	PHE	0	-0.112	-0.039	43.334	-0.118	-0.118	0.000	0.000	0.000	0.000
216	A	239	GLU	-1	-0.818	-0.912	47.314	-6.682	-6.682	0.000	0.000	0.000	0.000
217	A	240	LEU	0	0.043	0.020	49.989	0.040	0.040	0.000	0.000	0.000	0.000
218	A	241	MET	0	-0.075	-0.007	53.782	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	242	ARG	1	0.962	0.975	54.636	5.897	5.897	0.000	0.000	0.000	0.000
220	A	243	GLU	-1	-0.880	-0.943	57.160	-5.508	-5.508	0.000	0.000	0.000	0.000
221	A	244	PRO	0	0.015	0.027	57.605	-0.065	-0.065	0.000	0.000	0.000	0.000
222	A	245	CYS	0	-0.047	-0.015	56.923	0.098	0.098	0.000	0.000	0.000	0.000
223	A	246	ILE	0	-0.006	0.002	57.376	-0.118	-0.118	0.000	0.000	0.000	0.000
224	A	247	THR	0	0.041	0.012	54.428	0.062	0.062	0.000	0.000	0.000	0.000
225	A	248	PRO	0	0.023	0.002	57.874	0.034	0.034	0.000	0.000	0.000	0.000
226	A	249	SER	0	-0.044	-0.014	55.581	0.006	0.006	0.000	0.000	0.000	0.000
227	A	250	GLY	0	0.026	0.020	57.550	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	251	ILE	0	-0.053	-0.020	52.082	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	252	THR	0	0.001	-0.004	55.547	0.077	0.077	0.000	0.000	0.000	0.000
230	A	253	TYR	0	-0.024	-0.027	49.589	-0.163	-0.163	0.000	0.000	0.000	0.000
231	A	254	ASP	-1	-0.672	-0.849	52.762	-5.808	-5.808	0.000	0.000	0.000	0.000
232	A	255	ARG	1	0.925	0.953	53.463	5.350	5.350	0.000	0.000	0.000	0.000
233	A	256	LYS	1	0.860	0.916	52.521	5.852	5.852	0.000	0.000	0.000	0.000
234	A	257	ASP	-1	-0.837	-0.926	48.188	-6.744	-6.744	0.000	0.000	0.000	0.000
235	A	258	ILE	0	-0.019	-0.024	49.170	-0.122	-0.122	0.000	0.000	0.000	0.000
236	A	259	GLU	-1	-0.837	-0.896	51.255	-5.848	-5.848	0.000	0.000	0.000	0.000
237	A	260	GLU	-1	-0.846	-0.924	45.296	-7.242	-7.242	0.000	0.000	0.000	0.000
238	A	261	HIS	0	-0.015	-0.011	45.510	-0.192	-0.192	0.000	0.000	0.000	0.000
239	A	262	LEU	0	-0.004	-0.015	47.675	-0.085	-0.085	0.000	0.000	0.000	0.000
240	A	263	GLN	0	-0.018	-0.004	49.492	0.023	0.023	0.000	0.000	0.000	0.000
241	A	264	ARG	1	0.738	0.883	41.475	7.477	7.477	0.000	0.000	0.000	0.000
242	A	265	VAL	0	-0.039	-0.004	42.542	-0.223	-0.223	0.000	0.000	0.000	0.000
243	A	266	GLY	0	0.009	0.000	44.624	-0.112	-0.112	0.000	0.000	0.000	0.000
244	A	267	HIS	0	-0.036	-0.006	47.405	0.193	0.193	0.000	0.000	0.000	0.000
245	A	268	PHE	0	0.000	0.004	44.185	0.061	0.061	0.000	0.000	0.000	0.000
246	A	269	ASN	0	0.047	0.030	49.654	-0.147	-0.147	0.000	0.000	0.000	0.000
247	A	270	PRO	0	0.002	-0.002	46.715	-0.081	-0.081	0.000	0.000	0.000	0.000
248	A	271	VAL	0	0.025	0.029	46.286	-0.139	-0.139	0.000	0.000	0.000	0.000
249	A	272	THR	0	-0.011	-0.039	47.705	-0.117	-0.117	0.000	0.000	0.000	0.000
250	A	273	ARG	1	0.907	0.963	42.003	7.418	7.418	0.000	0.000	0.000	0.000
251	A	274	SER	0	0.002	0.016	48.881	0.014	0.014	0.000	0.000	0.000	0.000
252	A	275	PRO	0	-0.006	0.006	52.333	-0.063	-0.063	0.000	0.000	0.000	0.000
253	A	276	LEU	0	-0.035	-0.020	52.984	0.120	0.120	0.000	0.000	0.000	0.000
254	A	277	THR	0	0.013	-0.002	53.835	-0.083	-0.083	0.000	0.000	0.000	0.000
255	A	278	GLN	0	-0.026	-0.022	55.756	0.097	0.097	0.000	0.000	0.000	0.000
256	A	279	GLU	-1	-0.856	-0.945	57.229	-5.511	-5.511	0.000	0.000	0.000	0.000
257	A	280	GLN	0	-0.010	-0.006	58.317	0.004	0.004	0.000	0.000	0.000	0.000
258	A	281	LEU	0	-0.046	-0.015	55.652	0.002	0.002	0.000	0.000	0.000	0.000
259	A	282	ILE	0	0.004	0.009	59.817	0.092	0.092	0.000	0.000	0.000	0.000
260	A	283	PRO	0	-0.014	-0.007	61.574	-0.090	-0.090	0.000	0.000	0.000	0.000
261	A	284	ASN	0	-0.014	-0.029	60.386	0.153	0.153	0.000	0.000	0.000	0.000
262	A	285	LEU	0	0.031	0.003	62.964	-0.035	-0.035	0.000	0.000	0.000	0.000
263	A	286	ALA	0	0.049	0.031	65.449	0.005	0.005	0.000	0.000	0.000	0.000
264	A	287	MET	0	-0.014	-0.012	58.352	0.009	0.009	0.000	0.000	0.000	0.000
265	A	288	LYS	1	0.853	0.946	61.702	5.172	5.172	0.000	0.000	0.000	0.000
266	A	289	GLU	-1	-0.855	-0.934	63.472	-4.834	-4.834	0.000	0.000	0.000	0.000
267	A	290	VAL	0	-0.041	-0.014	61.783	0.007	0.007	0.000	0.000	0.000	0.000
268	A	291	ILE	0	-0.047	-0.025	58.291	-0.041	-0.041	0.000	0.000	0.000	0.000
269	A	292	ASP	-1	-0.843	-0.933	61.643	-5.116	-5.116	0.000	0.000	0.000	0.000
270	A	293	ALA	0	-0.028	0.005	64.318	0.024	0.024	0.000	0.000	0.000	0.000
271	A	294	PHE	0	0.025	0.005	57.719	-0.019	-0.019	0.000	0.000	0.000	0.000
272	A	295	ILE	0	0.007	-0.014	59.257	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	296	SER	0	-0.079	-0.050	62.233	0.036	0.036	0.000	0.000	0.000	0.000
274	A	297	GLU	-1	-0.980	-0.977	65.081	-4.810	-4.810	0.000	0.000	0.000	0.000
275	A	298	ASN	0	-0.124	-0.063	60.452	-0.047	-0.047	0.000	0.000	0.000	0.000
276	A	299	GLY	0	0.017	0.007	61.219	-0.048	-0.048	0.000	0.000	0.000	0.000
277	A	300	TRP	0	-0.039	-0.011	56.212	0.010	0.010	0.000	0.000	0.000	0.000
278	A	301	VAL	0	0.020	-0.008	55.189	0.004	0.004	0.000	0.000	0.000	0.000
279	A	302	GLU	-1	-0.935	-0.944	54.492	-5.786	-5.786	0.000	0.000	0.000	0.000
280	A	303	ASP	-1	-0.952	-0.988	53.274	-5.890	-5.890	0.000	0.000	0.000	0.000
281	A	304	TYR	-1	-0.943	-0.967	49.189	-6.741	-6.741	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:SER)