FMO DATABASE

FMODB ID: JKR99

Calculation Name: 2VC5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: lysine nz-carboxylic acid | glycerol | cobalt (ii) ion | 1,2-ethanediol | fe (ii) ion

Ligand 3-letter code: KCX | GOL | CO | EDO | FE2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2VC5

Chain ID: A

ChEMBL ID:

UniProt ID: Q97VT7

Base Structure: X-ray

Registration Date: 2025-10-06

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	314
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5035409.314715
FMO2-HF: Nuclear repulsion	4912050.405773
FMO2-HF: Total energy	-123358.908942
FMO2-MP2: Total energy	-123723.88006

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.
-157.51	-150.979	15.532	-9.203	-12.861	-0.091

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 : 0.829 / q_NPA : 0.913

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	ILE	0	0.069	0.055	3.893	8.114	9.560	-0.012	-0.621	-0.813	-0.001
4	A	4	PRO	0	-0.009	0.040	4.415	-10.162	-10.055	-0.001	-0.042	-0.065	0.000
10	A	10	SER	0	-0.017	-0.039	1.943	-23.455	-25.444	8.807	-3.643	-3.176	-0.037
11	A	11	ILE	0	-0.023	-0.003	2.676	-12.775	-9.149	1.076	-1.954	-2.748	-0.021
12	A	12	GLU	-1	-0.788	-0.895	2.296	-70.010	-67.009	5.647	-2.945	-5.703	-0.032
13	A	13	SER	0	-0.038	-0.050	3.724	4.825	5.065	0.016	0.004	-0.260	0.000
15	A	15	ASP	-1	-0.852	-0.920	4.863	-36.871	-36.771	-0.001	-0.002	-0.096	0.000
5	A	5	LEU	0	-0.016	-0.020	5.993	5.067	5.067	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.025	-0.018	8.621	0.158	0.158	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.020	0.001	11.842	0.656	0.656	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.734	0.846	9.352	26.144	26.144	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.915	-0.945	5.697	-46.803	-46.803	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.830	0.905	5.623	43.932	43.932	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.043	-0.008	7.765	1.974	1.974	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.030	0.028	9.821	1.909	1.909	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.007	-0.006	12.991	0.092	0.092	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.012	-0.012	14.242	-0.951	-0.951	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.018	0.003	16.437	0.924	0.924	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.039	-0.003	16.700	-0.993	-0.993	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.010	-0.008	18.914	-0.272	-0.272	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.720	-0.817	20.655	-12.728	-12.728	0.000	0.000	0.000	0.000
24	A	24	HIS	1	0.764	0.873	21.213	13.057	13.057	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.000	0.002	19.078	0.592	0.592	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.793	0.875	23.176	12.698	12.698	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.020	0.006	24.865	-0.391	-0.391	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.064	-0.038	26.165	0.403	0.403	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.024	0.003	28.969	-0.243	-0.243	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.793	-0.904	26.496	-11.310	-11.310	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.003	-0.003	30.294	0.146	0.146	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.019	0.001	33.661	0.213	0.213	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.830	0.904	29.778	10.746	10.746	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.056	-0.023	31.842	-0.100	-0.100	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.043	-0.012	33.648	0.315	0.315	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.024	-0.013	36.858	0.199	0.199	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.064	0.016	34.716	-0.077	-0.077	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.020	-0.011	35.969	-0.188	-0.188	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.040	-0.011	37.024	0.163	0.163	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.056	-0.051	32.465	-0.118	-0.118	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.005	-0.009	33.562	0.062	0.062	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.807	-0.900	27.303	-11.878	-11.878	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.861	-0.950	29.469	-10.452	-10.452	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.995	-0.993	31.127	-9.096	-9.096	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.717	-0.824	28.174	-10.998	-10.998	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.003	-0.008	23.519	-0.430	-0.430	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.938	0.979	26.504	9.278	9.278	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.004	-0.005	28.447	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.037	0.015	23.641	-0.196	-0.196	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.024	-0.022	23.374	-0.529	-0.529	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.036	-0.024	24.705	-0.384	-0.384	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.757	-0.855	25.905	-11.166	-11.166	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.024	0.010	19.667	-0.306	-0.306	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.925	0.968	22.110	12.347	12.347	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.783	0.867	23.834	11.008	11.008	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.042	0.013	21.653	0.040	0.040	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.054	-0.016	16.760	-0.204	-0.204	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.027	-0.001	20.837	-0.352	-0.352	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.065	-0.033	23.834	0.439	0.439	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.006	0.012	20.405	0.082	0.082	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.073	-0.035	17.626	-0.774	-0.774	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.851	0.935	9.794	25.743	25.743	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.042	-0.058	11.720	-1.795	-1.795	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.013	0.011	14.238	1.424	1.424	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.011	0.015	14.185	-1.492	-1.492	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.707	-0.831	15.818	-14.094	-14.094	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.059	-0.023	17.825	-0.301	-0.301	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.033	-0.044	19.527	1.148	1.148	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.066	-0.033	19.396	-0.787	-0.787	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.001	0.009	21.835	0.510	0.510	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.011	-0.009	24.711	0.085	0.085	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.063	-0.027	24.482	0.208	0.208	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.052	0.038	25.959	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.754	0.855	17.251	16.418	16.418	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.779	-0.882	21.398	-13.390	-13.390	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.014	-0.004	14.107	-0.201	-0.201	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.884	0.944	17.798	14.302	14.302	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.016	-0.001	20.291	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.056	-0.028	16.858	-0.489	-0.489	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.878	-0.926	15.825	-19.023	-19.023	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.847	0.946	17.553	11.942	11.942	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.006	-0.003	19.605	0.352	0.352	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.025	0.028	13.859	-0.460	-0.460	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.892	0.936	17.214	17.066	17.066	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.001	0.012	18.898	0.487	0.487	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.063	-0.052	19.138	0.441	0.441	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.067	0.039	15.965	0.270	0.270	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.006	-0.003	14.817	-1.060	-1.060	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.003	0.015	9.550	-0.796	-0.796	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.052	0.026	12.384	1.079	1.079	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.020	0.011	9.981	-1.797	-1.797	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.061	0.025	12.058	2.048	2.048	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.052	0.032	12.985	-1.547	-1.547	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.049	-0.047	15.593	0.875	0.875	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.043	0.011	17.434	-0.143	-0.143	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.024	-0.018	20.894	0.258	0.258	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.027	-0.011	24.664	0.045	0.045	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.003	-0.007	26.895	0.288	0.288	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.008	-0.031	30.480	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.030	0.018	33.328	0.166	0.166	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.882	-0.920	34.829	-8.615	-8.615	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.038	-0.021	28.966	-0.256	-0.256	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.005	-0.002	30.238	0.301	0.301	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.051	0.006	33.236	-0.136	-0.136	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.005	0.014	28.017	0.240	0.240	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.038	0.004	26.681	-0.060	-0.060	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.014	0.001	32.453	0.065	0.065	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.079	-0.050	35.702	0.114	0.114	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.839	0.938	30.105	10.096	10.096	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.052	-0.054	29.765	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.018	-0.009	26.358	-0.131	-0.131	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.862	-0.929	25.041	-12.087	-12.087	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.771	-0.842	24.340	-10.861	-10.861	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.062	-0.032	24.449	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.005	0.004	21.282	-0.529	-0.529	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.869	-0.939	20.026	-14.516	-14.516	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.062	-0.028	19.713	-0.658	-0.658	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.016	-0.013	17.839	-0.670	-0.670	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.050	0.010	15.642	-1.572	-1.572	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.003	0.011	14.945	-1.055	-1.055	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.745	-0.845	14.789	-18.269	-18.269	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.035	-0.011	10.546	-1.520	-1.520	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.838	0.915	10.179	17.474	17.474	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.919	-0.944	11.250	-21.336	-21.336	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.046	-0.030	12.478	-1.711	-1.711	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.005	0.001	13.419	1.828	1.828	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.027	-0.024	15.841	-0.184	-0.184	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.069	0.034	18.484	0.584	0.584	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.063	-0.029	15.333	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.048	0.012	11.348	-0.224	-0.224	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.010	-0.004	10.313	-4.219	-4.219	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.890	0.948	7.641	30.774	30.774	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.045	-0.020	10.213	-0.572	-0.572	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.035	-0.002	9.405	-1.908	-1.908	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.040	-0.016	10.284	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.007	0.010	13.788	0.390	0.390	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.796	0.903	17.232	14.238	14.238	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.013	0.016	20.475	0.351	0.351	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.029	-0.026	24.069	-0.080	-0.080	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.027	0.015	27.502	0.151	0.151	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.775	-0.863	31.099	-9.705	-9.705	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.912	-0.971	33.913	-7.919	-7.919	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.006	0.001	36.310	0.088	0.088	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.003	0.011	36.454	0.120	0.120	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.042	-0.030	31.650	-0.274	-0.274	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.018	-0.001	34.723	0.155	0.155	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.907	0.937	34.334	8.527	8.527	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.742	-0.877	32.922	-9.478	-9.478	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.017	0.015	29.956	-0.390	-0.390	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.821	-0.893	29.483	-10.234	-10.234	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.863	0.940	29.481	9.328	9.328	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.013	0.011	25.003	-0.450	-0.450	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.003	-0.001	24.801	-0.668	-0.668	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.850	0.885	24.600	9.799	9.799	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.014	0.010	23.706	-0.393	-0.393	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.011	-0.004	20.540	-0.730	-0.730	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.017	0.010	19.802	-0.870	-0.870	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.019	0.000	20.448	-0.576	-0.576	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.034	0.015	17.134	-0.697	-0.697	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.038	-0.011	15.798	-0.718	-0.718	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.879	0.940	15.595	12.118	12.118	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.862	-0.903	15.081	-18.596	-18.596	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.048	-0.054	11.574	-1.463	-1.463	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.868	0.927	10.672	17.198	17.198	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.015	0.012	10.253	-1.293	-1.293	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.014	0.007	12.367	1.698	1.698	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.018	-0.003	15.317	-0.125	-0.125	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.021	-0.003	16.631	0.429	0.429	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.021	-0.022	20.212	0.204	0.204	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.045	-0.017	23.951	-0.555	-0.555	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.013	-0.008	26.747	0.264	0.264	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.030	0.000	29.929	0.095	0.095	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.041	-0.024	33.343	0.065	0.065	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.006	-0.002	34.543	0.230	0.230	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.012	0.006	35.969	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.001	-0.009	35.623	-0.072	-0.072	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.034	0.014	32.241	-0.317	-0.317	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.017	0.001	29.675	-0.288	-0.288	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.005	-0.006	29.451	-0.303	-0.303	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.836	-0.911	31.233	-9.395	-9.395	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.004	-0.013	27.106	-0.373	-0.373	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.000	-0.021	26.189	0.104	0.104	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.725	0.839	27.659	9.273	9.273	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.032	0.016	28.487	-0.105	-0.105	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.018	-0.013	22.982	-0.227	-0.227	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.052	-0.043	24.845	-0.149	-0.149	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.837	-0.880	26.300	-9.700	-9.700	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.923	-0.943	25.377	-11.253	-11.253	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.016	0.004	24.282	-0.447	-0.447	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.061	-0.023	19.779	-0.675	-0.675	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.852	-0.928	17.798	-15.872	-15.872	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.055	0.023	20.456	-0.440	-0.440	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.036	0.028	19.294	0.033	0.033	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.743	0.854	11.773	23.301	23.301	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.003	0.007	17.851	-0.358	-0.358	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.043	-0.011	20.238	0.149	0.149	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.011	0.014	21.824	0.093	0.093	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.047	0.024	25.391	0.126	0.126	0.000	0.000	0.000	0.000
199	A	199	HIS	1	0.790	0.859	25.982	12.182	12.182	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.012	0.016	28.453	0.472	0.472	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.014	-0.002	29.971	0.324	0.324	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.818	-0.894	31.631	-9.988	-9.988	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.039	-0.028	34.208	0.388	0.388	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.777	-0.875	36.288	-8.089	-8.089	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.041	-0.016	37.972	0.040	0.040	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.054	0.016	34.752	-0.265	-0.265	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.873	-0.941	35.456	-8.387	-8.387	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.079	-0.034	32.962	-0.098	-0.098	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.010	0.001	30.578	-0.289	-0.289	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.884	0.930	31.070	8.576	8.576	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.913	0.983	31.711	8.582	8.582	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.071	0.050	27.179	-0.051	-0.051	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.038	0.030	27.080	-0.331	-0.331	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.854	-0.920	27.615	-10.089	-10.089	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.777	0.884	28.556	10.105	10.105	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.005	0.000	24.716	-0.265	-0.265	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.045	-0.020	22.798	-0.380	-0.380	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.045	-0.023	18.094	0.414	0.414	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.004	-0.002	22.861	0.247	0.247	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.035	0.011	24.875	-0.259	-0.259	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.053	-0.025	25.783	0.599	0.599	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.808	-0.897	24.727	-12.349	-12.349	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.843	0.916	26.486	10.492	10.492	0.000	0.000	0.000	0.000
224	A	224	TYR	0	0.005	-0.016	28.676	0.409	0.409	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.049	0.005	30.685	-0.176	-0.176	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.029	-0.004	30.630	0.304	0.304	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.797	-0.931	34.316	-8.743	-8.743	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.082	-0.032	35.944	0.176	0.176	0.000	0.000	0.000	0.000
229	A	229	PHE	0	-0.059	-0.022	33.128	0.062	0.062	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.043	0.015	35.639	0.154	0.154	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.012	0.022	36.258	-0.248	-0.248	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.023	-0.015	34.112	-0.115	-0.115	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.870	-0.936	35.796	-8.234	-8.234	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.931	0.948	38.086	7.691	7.691	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.775	0.897	32.184	9.691	9.691	0.000	0.000	0.000	0.000
236	A	236	ASN	0	0.002	0.011	33.354	-0.595	-0.595	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.895	-0.940	34.689	-8.275	-8.275	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.038	-0.030	33.363	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.008	-0.022	29.207	-0.301	-0.301	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.009	-0.006	31.567	-0.218	-0.218	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.836	0.912	33.812	8.331	8.331	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.029	0.006	30.396	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.018	-0.008	28.395	-0.201	-0.201	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.895	0.946	30.765	8.496	8.496	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.832	-0.885	33.900	-8.530	-8.530	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.015	0.016	30.570	0.008	0.008	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.025	-0.039	28.151	-0.252	-0.252	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.001	-0.007	25.629	-0.435	-0.435	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.875	-0.932	22.467	-13.366	-13.366	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.902	0.948	21.762	12.530	12.530	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.010	0.008	23.554	-0.202	-0.202	0.000	0.000	0.000	0.000
252	A	252	MET	0	-0.006	0.012	18.190	-0.892	-0.892	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.007	0.008	22.576	0.513	0.513	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.054	-0.058	22.304	-1.035	-1.035	0.000	0.000	0.000	0.000
255	A	255	HIS	0	0.000	-0.012	24.410	0.905	0.905	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.735	-0.858	25.300	-11.669	-11.669	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.003	0.013	25.901	0.408	0.408	0.000	0.000	0.000	0.000
258	A	258	CYS	0	-0.041	-0.009	25.638	-0.611	-0.611	0.000	0.000	0.000	0.000
259	A	259	CYS	0	-0.042	-0.005	25.239	0.370	0.370	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.038	-0.036	28.212	0.405	0.405	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.027	0.012	28.962	-0.405	-0.405	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.744	-0.840	31.560	-9.588	-9.588	0.000	0.000	0.000	0.000
263	A	263	TRP	0	-0.004	0.014	30.577	0.358	0.358	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.023	0.011	35.498	0.077	0.077	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.010	-0.026	37.612	0.184	0.184	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.018	-0.011	34.551	0.065	0.065	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.941	0.994	35.589	7.420	7.420	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.065	0.027	35.624	0.041	0.041	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.857	-0.940	37.670	-7.843	-7.843	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.077	-0.044	39.697	0.296	0.296	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.881	0.939	34.178	9.327	9.327	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.023	-0.023	38.706	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.927	0.976	41.695	7.386	7.386	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.007	-0.003	39.334	0.110	0.110	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.031	0.023	35.003	-0.128	-0.128	0.000	0.000	0.000	0.000
276	A	276	PRO	0	0.001	0.012	36.364	-0.201	-0.201	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.870	0.891	35.384	8.694	8.694	0.000	0.000	0.000	0.000
278	A	278	TRP	0	-0.075	-0.012	29.501	-0.076	-0.076	0.000	0.000	0.000	0.000
279	A	279	SER	0	0.066	0.031	30.136	0.055	0.055	0.000	0.000	0.000	0.000
280	A	280	ILE	0	-0.012	-0.007	22.238	-0.146	-0.146	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.028	-0.031	25.116	-0.551	-0.551	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.045	0.046	27.291	0.149	0.149	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.003	-0.016	23.859	0.261	0.261	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.028	-0.025	22.079	0.062	0.062	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.861	-0.903	28.274	-10.040	-10.040	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.847	-0.893	31.601	-8.681	-8.681	0.000	0.000	0.000	0.000
287	A	287	THR	0	0.029	0.019	29.445	0.036	0.036	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.000	0.006	25.011	0.127	0.127	0.000	0.000	0.000	0.000
289	A	289	PRO	0	-0.021	-0.014	29.387	0.186	0.186	0.000	0.000	0.000	0.000
290	A	290	PHE	0	-0.021	-0.014	32.632	0.258	0.258	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.015	0.000	28.982	0.191	0.191	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.842	0.915	26.924	11.279	11.279	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.905	0.967	32.449	8.837	8.837	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.057	-0.031	35.252	0.462	0.462	0.000	0.000	0.000	0.000
295	A	295	GLY	0	-0.008	0.006	34.986	0.049	0.049	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.055	-0.013	28.746	-0.127	-0.127	0.000	0.000	0.000	0.000
297	A	297	ASN	0	0.036	0.004	28.599	0.016	0.016	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.777	-0.899	24.693	-11.757	-11.757	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.853	-0.935	22.882	-12.293	-12.293	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.007	0.030	23.021	-0.571	-0.571	0.000	0.000	0.000	0.000
301	A	301	ILE	0	0.003	-0.001	23.390	-0.418	-0.418	0.000	0.000	0.000	0.000
302	A	302	ALA	0	-0.042	-0.022	19.522	-0.678	-0.678	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.013	-0.023	18.946	-1.099	-1.099	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.028	-0.009	19.516	-0.710	-0.710	0.000	0.000	0.000	0.000
305	A	305	PHE	0	0.026	0.003	19.190	-0.397	-0.397	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.913	0.968	14.887	15.369	15.369	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.799	-0.881	14.796	-21.279	-21.279	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.011	-0.012	15.597	-0.987	-0.987	0.000	0.000	0.000	0.000
309	A	309	PRO	0	0.054	0.011	14.293	-0.588	-0.588	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.824	0.910	10.686	20.667	20.667	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.846	0.941	11.411	14.403	14.403	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.032	0.025	13.392	-0.917	-0.917	0.000	0.000	0.000	0.000
313	A	313	PHE	0	0.006	-0.009	9.288	-0.108	-0.108	0.000	0.000	0.000	0.000
314	A	314	SER	-1	-0.862	-0.890	8.602	-34.739	-34.739	0.000	0.000	0.000	0.000

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