FMO DATABASE

FMODB ID: VV1G1

Calculation Name: 2GCU-C-Xray547

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine | sulfate ion | 1,2-ethanediol | fe (ii) ion

Ligand 3-letter code: CSD | SO4 | EDO | FE2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GCU

Chain ID: C

ChEMBL ID:

UniProt ID: Q9C8L4

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	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3114817.555492
FMO2-HF: Nuclear repulsion	3020161.222566
FMO2-HF: Total energy	-94656.332926
FMO2-MP2: Total energy	-94930.191195

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:12:MET)

Summations of interaction energy for fragment #1(A:12: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.
-283.298	-272.341	30.612	-15.654	-25.913	-0.186

Interaction energy analysis for fragmet #1(A:12:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.782 / q_NPA : 0.900

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	14	LEU	0	0.018	0.016	2.159	1.297	0.411	1.851	2.092	-3.056	-0.001
4	A	15	LEU	0	-0.076	-0.015	3.695	2.849	3.060	0.014	-0.026	-0.198	0.000
22	A	33	ASP	-1	-0.702	-0.815	2.447	-94.381	-91.242	2.736	-3.119	-2.756	-0.032
23	A	34	VAL	0	-0.033	-0.039	4.808	2.775	2.869	-0.001	-0.003	-0.089	0.000
24	A	35	SER	0	-0.074	-0.062	2.087	-14.638	-13.418	3.605	-2.188	-2.638	-0.033
25	A	36	HIS	0	0.053	0.033	4.540	2.494	2.623	-0.001	-0.009	-0.119	0.000
106	A	117	ASP	-1	-0.849	-0.917	1.896	-105.993	-103.884	12.191	-8.692	-5.609	-0.084
107	A	118	ILE	0	-0.067	-0.004	2.204	1.525	1.425	4.141	-0.841	-3.199	-0.002
108	A	119	TYR	0	-0.059	-0.027	4.346	6.678	6.802	0.000	-0.036	-0.088	0.000
131	A	142	ASP	-1	-0.885	-0.934	3.120	-55.347	-54.527	0.042	-0.214	-0.648	-0.001
132	A	143	GLN	0	-0.057	-0.037	2.711	-14.316	-10.641	2.806	-2.631	-3.850	-0.030
133	A	144	PRO	0	-0.052	-0.043	2.367	0.899	2.031	3.106	-0.869	-3.369	-0.003
134	A	145	GLN	0	0.007	0.027	3.058	6.402	5.692	0.122	0.882	-0.294	0.000
5	A	16	PHE	0	0.039	0.003	7.275	-0.634	-0.634	0.000	0.000	0.000	0.000
6	A	17	ARG	1	0.896	0.941	8.862	20.585	20.585	0.000	0.000	0.000	0.000
7	A	18	GLN	0	0.042	0.027	12.662	-0.553	-0.553	0.000	0.000	0.000	0.000
8	A	19	LEU	0	-0.039	-0.018	15.034	0.355	0.355	0.000	0.000	0.000	0.000
9	A	20	PHE	0	0.049	0.023	18.415	0.149	0.149	0.000	0.000	0.000	0.000
10	A	21	GLU	-1	-0.753	-0.844	21.894	-10.025	-10.025	0.000	0.000	0.000	0.000
11	A	22	ASN	0	0.017	0.010	25.185	-0.086	-0.086	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.873	-0.927	28.042	-8.673	-8.673	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.107	-0.072	27.375	0.144	0.144	0.000	0.000	0.000	0.000
14	A	25	SER	0	-0.046	-0.025	26.501	0.078	0.078	0.000	0.000	0.000	0.000
15	A	26	THR	0	-0.003	-0.021	22.210	-0.132	-0.132	0.000	0.000	0.000	0.000
16	A	27	PHE	0	-0.058	-0.029	18.302	-0.077	-0.077	0.000	0.000	0.000	0.000
17	A	28	THR	0	-0.054	-0.028	17.557	0.088	0.088	0.000	0.000	0.000	0.000
18	A	29	TYR	0	-0.039	-0.054	12.793	-0.467	-0.467	0.000	0.000	0.000	0.000
19	A	30	LEU	0	0.001	0.011	12.231	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	31	LEU	0	-0.005	-0.009	7.425	-0.665	-0.665	0.000	0.000	0.000	0.000
21	A	32	ALA	0	0.050	0.013	7.780	1.100	1.100	0.000	0.000	0.000	0.000
26	A	37	PRO	0	0.005	-0.015	6.192	3.080	3.080	0.000	0.000	0.000	0.000
27	A	38	ASP	-1	-0.870	-0.931	9.909	-21.067	-21.067	0.000	0.000	0.000	0.000
28	A	39	LYS	1	0.875	0.951	8.399	25.407	25.407	0.000	0.000	0.000	0.000
29	A	40	PRO	0	-0.021	0.015	7.284	2.460	2.460	0.000	0.000	0.000	0.000
30	A	41	ALA	0	0.061	0.004	8.453	-2.865	-2.865	0.000	0.000	0.000	0.000
31	A	42	LEU	0	-0.027	-0.020	10.706	1.413	1.413	0.000	0.000	0.000	0.000
32	A	43	LEU	0	0.034	0.013	12.923	-0.206	-0.206	0.000	0.000	0.000	0.000
33	A	44	ILE	0	-0.028	-0.009	12.260	0.110	0.110	0.000	0.000	0.000	0.000
34	A	45	ASP	-1	-0.704	-0.814	16.371	-13.442	-13.442	0.000	0.000	0.000	0.000
35	A	46	PRO	0	0.006	0.026	19.228	0.318	0.318	0.000	0.000	0.000	0.000
36	A	47	VAL	0	0.000	-0.002	21.157	0.441	0.441	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.834	-0.931	24.687	-10.246	-10.246	0.000	0.000	0.000	0.000
38	A	49	LYS	1	0.805	0.887	27.565	9.147	9.147	0.000	0.000	0.000	0.000
39	A	50	THR	0	-0.034	-0.016	22.768	0.211	0.211	0.000	0.000	0.000	0.000
40	A	51	VAL	0	0.009	0.023	23.525	-0.445	-0.445	0.000	0.000	0.000	0.000
41	A	52	ASP	-1	-0.806	-0.894	23.755	-11.194	-11.194	0.000	0.000	0.000	0.000
42	A	53	ARG	1	0.764	0.861	21.038	12.588	12.588	0.000	0.000	0.000	0.000
43	A	54	ASP	-1	-0.789	-0.889	19.464	-14.066	-14.066	0.000	0.000	0.000	0.000
44	A	55	LEU	0	-0.002	-0.009	19.367	-0.791	-0.791	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.951	0.996	20.769	11.263	11.263	0.000	0.000	0.000	0.000
46	A	57	LEU	0	-0.003	0.003	16.234	-0.337	-0.337	0.000	0.000	0.000	0.000
47	A	58	ILE	0	-0.033	-0.029	15.636	-0.926	-0.926	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.940	-0.956	16.693	-14.933	-14.933	0.000	0.000	0.000	0.000
49	A	60	GLU	-1	-0.909	-0.968	18.838	-13.568	-13.568	0.000	0.000	0.000	0.000
50	A	61	LEU	0	-0.090	-0.044	13.549	-0.471	-0.471	0.000	0.000	0.000	0.000
51	A	62	GLY	0	-0.036	-0.011	14.331	-1.427	-1.427	0.000	0.000	0.000	0.000
52	A	63	LEU	0	-0.065	-0.043	10.885	-1.746	-1.746	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.921	0.970	12.512	22.191	22.191	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.017	-0.006	12.991	-1.468	-1.468	0.000	0.000	0.000	0.000
55	A	66	ILE	0	-0.044	-0.013	12.059	0.644	0.644	0.000	0.000	0.000	0.000
56	A	67	TYR	0	0.000	-0.008	12.705	1.843	1.843	0.000	0.000	0.000	0.000
57	A	68	ALA	0	0.015	0.007	16.079	-0.410	-0.410	0.000	0.000	0.000	0.000
58	A	69	MET	0	-0.008	-0.001	13.928	0.588	0.588	0.000	0.000	0.000	0.000
59	A	70	ASN	0	0.006	0.000	18.573	0.397	0.397	0.000	0.000	0.000	0.000
60	A	71	THR	0	-0.018	-0.027	18.210	0.022	0.022	0.000	0.000	0.000	0.000
61	A	72	HIS	1	0.840	0.920	20.543	11.808	11.808	0.000	0.000	0.000	0.000
62	A	73	VAL	0	0.044	0.022	24.392	-0.145	-0.145	0.000	0.000	0.000	0.000
63	A	74	HIS	0	-0.026	0.002	22.694	0.575	0.575	0.000	0.000	0.000	0.000
64	A	75	ALA	0	0.052	0.018	27.930	0.241	0.241	0.000	0.000	0.000	0.000
65	A	76	ASP	-1	-0.852	-0.906	27.840	-10.075	-10.075	0.000	0.000	0.000	0.000
66	A	77	HIS	1	0.888	0.918	24.169	11.308	11.308	0.000	0.000	0.000	0.000
67	A	78	VAL	0	0.063	0.043	29.149	-0.057	-0.057	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.004	0.005	23.988	-0.378	-0.378	0.000	0.000	0.000	0.000
69	A	80	GLY	0	0.026	-0.006	24.268	0.267	0.267	0.000	0.000	0.000	0.000
70	A	81	THR	0	-0.009	-0.026	21.621	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	82	GLY	0	0.055	0.036	23.857	-0.223	-0.223	0.000	0.000	0.000	0.000
72	A	83	LEU	0	0.018	0.013	26.996	0.058	0.058	0.000	0.000	0.000	0.000
73	A	84	LEU	0	-0.003	-0.009	20.324	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	85	LYS	1	0.849	0.906	23.477	11.916	11.916	0.000	0.000	0.000	0.000
75	A	86	THR	0	-0.054	-0.029	24.412	0.176	0.176	0.000	0.000	0.000	0.000
76	A	87	LYS	1	0.844	0.907	25.301	10.966	10.966	0.000	0.000	0.000	0.000
77	A	88	LEU	0	-0.022	-0.004	19.207	-0.201	-0.201	0.000	0.000	0.000	0.000
78	A	89	PRO	0	0.034	0.013	22.400	-0.378	-0.378	0.000	0.000	0.000	0.000
79	A	90	GLY	0	-0.019	-0.007	21.617	-0.282	-0.282	0.000	0.000	0.000	0.000
80	A	91	VAL	0	-0.049	-0.010	18.228	-0.660	-0.660	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.936	0.973	18.935	16.414	16.414	0.000	0.000	0.000	0.000
82	A	93	SER	0	0.020	-0.018	19.679	-0.641	-0.641	0.000	0.000	0.000	0.000
83	A	94	VAL	0	-0.017	-0.015	17.567	0.068	0.068	0.000	0.000	0.000	0.000
84	A	95	ILE	0	0.000	0.003	20.686	0.047	0.047	0.000	0.000	0.000	0.000
85	A	96	SER	0	0.038	-0.006	22.459	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	97	LYS	1	0.952	0.988	23.583	10.995	10.995	0.000	0.000	0.000	0.000
87	A	98	ALA	0	-0.045	-0.032	26.436	0.452	0.452	0.000	0.000	0.000	0.000
88	A	99	SER	0	-0.016	-0.017	26.477	0.444	0.444	0.000	0.000	0.000	0.000
89	A	100	GLY	0	-0.012	0.001	28.492	0.275	0.275	0.000	0.000	0.000	0.000
90	A	101	SER	0	0.007	-0.005	27.876	0.334	0.334	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.904	0.952	29.497	9.019	9.019	0.000	0.000	0.000	0.000
92	A	103	ALA	0	-0.011	-0.010	24.068	-0.162	-0.162	0.000	0.000	0.000	0.000
93	A	104	ASP	-1	-0.826	-0.882	22.853	-12.335	-12.335	0.000	0.000	0.000	0.000
94	A	105	LEU	0	-0.051	-0.023	17.978	-0.105	-0.105	0.000	0.000	0.000	0.000
95	A	106	PHE	0	-0.037	-0.019	22.407	0.009	0.009	0.000	0.000	0.000	0.000
96	A	107	LEU	0	-0.021	0.000	17.732	-0.464	-0.464	0.000	0.000	0.000	0.000
97	A	108	GLU	-1	-0.847	-0.941	21.337	-11.226	-11.226	0.000	0.000	0.000	0.000
98	A	109	PRO	0	-0.058	-0.047	20.506	-0.691	-0.691	0.000	0.000	0.000	0.000
99	A	110	GLY	0	-0.005	0.002	18.146	0.277	0.277	0.000	0.000	0.000	0.000
100	A	111	ASP	-1	-0.843	-0.902	17.158	-16.295	-16.295	0.000	0.000	0.000	0.000
101	A	112	LYS	1	0.874	0.934	11.112	23.128	23.128	0.000	0.000	0.000	0.000
102	A	113	VAL	0	-0.004	0.011	12.645	0.206	0.206	0.000	0.000	0.000	0.000
103	A	114	SER	0	0.008	-0.008	8.570	-1.928	-1.928	0.000	0.000	0.000	0.000
104	A	115	ILE	0	-0.058	-0.029	7.256	3.262	3.262	0.000	0.000	0.000	0.000
105	A	116	GLY	0	-0.010	-0.007	5.210	-4.216	-4.216	0.000	0.000	0.000	0.000
109	A	120	LEU	0	-0.010	-0.005	7.466	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	121	GLU	-1	-0.777	-0.894	10.234	-22.380	-22.380	0.000	0.000	0.000	0.000
111	A	122	VAL	0	0.000	0.001	12.990	0.430	0.430	0.000	0.000	0.000	0.000
112	A	123	ARG	1	0.906	0.953	15.917	16.579	16.579	0.000	0.000	0.000	0.000
113	A	124	ALA	0	0.016	0.008	18.771	0.132	0.132	0.000	0.000	0.000	0.000
114	A	125	THR	0	-0.041	-0.031	20.724	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	126	PRO	0	0.013	0.029	23.438	0.126	0.126	0.000	0.000	0.000	0.000
116	A	127	GLY	0	0.051	0.017	26.910	0.062	0.062	0.000	0.000	0.000	0.000
117	A	128	HIS	0	-0.056	-0.045	26.337	0.158	0.158	0.000	0.000	0.000	0.000
118	A	129	THR	0	-0.012	-0.100	27.505	0.243	0.243	0.000	0.000	0.000	0.000
119	A	130	ALA	0	0.031	0.007	28.951	-0.233	-0.233	0.000	0.000	0.000	0.000
120	A	131	GLY	0	-0.003	-0.006	27.394	-0.136	-0.136	0.000	0.000	0.000	0.000
121	A	132	CYS	-1	-0.855	-0.788	23.955	-11.588	-11.588	0.000	0.000	0.000	0.000
122	A	133	VAL	0	-0.023	-0.013	19.540	0.004	0.004	0.000	0.000	0.000	0.000
123	A	134	THR	0	-0.019	-0.013	16.057	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	135	TYR	0	-0.014	-0.025	13.328	-0.450	-0.450	0.000	0.000	0.000	0.000
125	A	136	VAL	0	0.005	-0.006	10.898	0.172	0.172	0.000	0.000	0.000	0.000
126	A	137	THR	0	0.045	0.031	5.997	-0.085	-0.085	0.000	0.000	0.000	0.000
127	A	138	GLY	0	0.029	0.010	7.294	1.795	1.795	0.000	0.000	0.000	0.000
128	A	139	GLU	-1	-1.004	-1.007	7.566	-20.299	-20.299	0.000	0.000	0.000	0.000
129	A	140	GLY	0	-0.013	0.008	7.707	0.715	0.715	0.000	0.000	0.000	0.000
130	A	141	ALA	0	0.006	-0.014	6.879	-1.655	-1.655	0.000	0.000	0.000	0.000
135	A	146	PRO	0	0.017	0.001	6.328	-0.083	-0.083	0.000	0.000	0.000	0.000
136	A	147	ARG	1	0.814	0.900	7.448	21.515	21.515	0.000	0.000	0.000	0.000
137	A	148	MET	0	-0.025	-0.014	7.214	0.753	0.753	0.000	0.000	0.000	0.000
138	A	149	ALA	0	0.015	0.008	9.897	-0.702	-0.702	0.000	0.000	0.000	0.000
139	A	150	PHE	0	0.016	0.002	9.756	0.743	0.743	0.000	0.000	0.000	0.000
140	A	151	THR	0	-0.011	-0.014	15.014	0.058	0.058	0.000	0.000	0.000	0.000
141	A	152	GLY	0	0.060	0.027	18.564	0.646	0.646	0.000	0.000	0.000	0.000
142	A	153	ASP	-1	-0.780	-0.875	20.704	-11.199	-11.199	0.000	0.000	0.000	0.000
143	A	154	ALA	0	-0.013	-0.002	22.453	0.499	0.499	0.000	0.000	0.000	0.000
144	A	155	VAL	0	-0.007	-0.022	21.100	0.360	0.360	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.019	0.006	21.937	-0.343	-0.343	0.000	0.000	0.000	0.000
146	A	157	ILE	0	0.030	0.029	19.895	0.111	0.111	0.000	0.000	0.000	0.000
147	A	158	ARG	1	0.774	0.860	22.390	11.465	11.465	0.000	0.000	0.000	0.000
148	A	159	GLY	0	-0.035	-0.033	25.935	0.462	0.462	0.000	0.000	0.000	0.000
149	A	160	CYS	0	-0.010	0.018	26.088	-0.203	-0.203	0.000	0.000	0.000	0.000
150	A	161	GLY	0	0.077	0.048	26.940	0.324	0.324	0.000	0.000	0.000	0.000
151	A	162	ARG	1	0.763	0.842	28.588	8.218	8.218	0.000	0.000	0.000	0.000
152	A	163	THR	0	0.000	-0.025	30.981	-0.219	-0.219	0.000	0.000	0.000	0.000
153	A	164	ASP	-1	-0.782	-0.853	33.263	-8.040	-8.040	0.000	0.000	0.000	0.000
154	A	165	PHE	0	0.007	-0.004	34.501	0.205	0.205	0.000	0.000	0.000	0.000
155	A	166	GLN	0	-0.018	-0.022	29.938	-0.160	-0.160	0.000	0.000	0.000	0.000
156	A	167	GLU	-1	-0.896	-0.957	32.669	-8.827	-8.827	0.000	0.000	0.000	0.000
157	A	168	GLY	0	-0.002	0.030	32.161	-0.167	-0.167	0.000	0.000	0.000	0.000
158	A	169	SER	0	0.013	-0.014	32.410	0.301	0.301	0.000	0.000	0.000	0.000
159	A	170	SER	0	0.038	0.017	32.199	-0.312	-0.312	0.000	0.000	0.000	0.000
160	A	171	ASP	-1	-0.837	-0.898	32.696	-8.399	-8.399	0.000	0.000	0.000	0.000
161	A	172	GLN	0	0.057	0.015	29.442	-0.070	-0.070	0.000	0.000	0.000	0.000
162	A	173	LEU	0	0.028	0.028	26.205	-0.282	-0.282	0.000	0.000	0.000	0.000
163	A	174	TYR	0	-0.058	-0.045	27.369	-0.380	-0.380	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.795	-0.892	27.768	-9.543	-9.543	0.000	0.000	0.000	0.000
165	A	176	SER	0	-0.036	-0.007	24.628	-0.471	-0.471	0.000	0.000	0.000	0.000
166	A	177	VAL	0	0.011	0.002	23.022	-0.504	-0.504	0.000	0.000	0.000	0.000
167	A	178	HIS	1	0.848	0.915	22.916	9.609	9.609	0.000	0.000	0.000	0.000
168	A	179	SER	0	-0.010	-0.006	24.029	-0.232	-0.232	0.000	0.000	0.000	0.000
169	A	180	GLN	0	-0.014	0.011	19.842	-1.022	-1.022	0.000	0.000	0.000	0.000
170	A	181	ILE	0	0.014	0.014	18.099	-0.779	-0.779	0.000	0.000	0.000	0.000
171	A	182	PHE	0	-0.022	-0.039	18.666	-0.280	-0.280	0.000	0.000	0.000	0.000
172	A	183	THR	0	-0.046	-0.032	19.979	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	184	LEU	0	-0.034	0.007	13.859	-0.532	-0.532	0.000	0.000	0.000	0.000
174	A	185	PRO	0	0.024	0.015	12.690	0.836	0.836	0.000	0.000	0.000	0.000
175	A	186	LYS	1	0.966	0.976	15.250	12.007	12.007	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.850	-0.928	12.368	-17.103	-17.103	0.000	0.000	0.000	0.000
177	A	188	THR	0	-0.048	-0.032	11.805	-0.910	-0.910	0.000	0.000	0.000	0.000
178	A	189	LEU	0	0.005	0.002	9.849	1.192	1.192	0.000	0.000	0.000	0.000
179	A	190	ILE	0	-0.047	-0.028	13.288	-0.510	-0.510	0.000	0.000	0.000	0.000
180	A	191	TYR	0	0.050	0.007	11.175	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	192	PRO	0	0.004	0.023	15.954	-0.174	-0.174	0.000	0.000	0.000	0.000
182	A	193	ALA	0	0.038	0.015	18.993	-0.324	-0.324	0.000	0.000	0.000	0.000
183	A	194	HIS	1	0.781	0.864	20.827	11.186	11.186	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.774	-0.890	22.900	-10.831	-10.831	0.000	0.000	0.000	0.000
185	A	196	TYR	0	-0.033	-0.020	24.719	0.100	0.100	0.000	0.000	0.000	0.000
186	A	197	LYS	1	0.840	0.926	27.046	9.963	9.963	0.000	0.000	0.000	0.000
187	A	198	GLY	0	0.007	0.022	25.679	0.216	0.216	0.000	0.000	0.000	0.000
188	A	199	PHE	0	-0.089	-0.047	22.483	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	200	GLU	-1	-0.901	-0.952	18.126	-12.952	-12.952	0.000	0.000	0.000	0.000
190	A	201	VAL	0	-0.008	-0.003	14.201	-0.555	-0.555	0.000	0.000	0.000	0.000
191	A	202	SER	0	-0.028	-0.037	17.328	0.698	0.698	0.000	0.000	0.000	0.000
192	A	203	THR	0	0.045	0.009	15.450	-0.695	-0.695	0.000	0.000	0.000	0.000
193	A	204	VAL	0	0.027	0.014	16.373	0.807	0.807	0.000	0.000	0.000	0.000
194	A	205	GLY	0	-0.044	-0.033	18.483	0.611	0.611	0.000	0.000	0.000	0.000
195	A	206	GLU	-1	-0.813	-0.858	19.649	-11.633	-11.633	0.000	0.000	0.000	0.000
196	A	207	GLU	-1	-0.736	-0.841	21.160	-10.579	-10.579	0.000	0.000	0.000	0.000
197	A	208	MET	0	-0.063	-0.028	22.082	0.267	0.267	0.000	0.000	0.000	0.000
198	A	209	GLN	0	-0.047	-0.015	24.468	0.564	0.564	0.000	0.000	0.000	0.000
199	A	210	HIS	0	0.001	-0.007	25.399	0.487	0.487	0.000	0.000	0.000	0.000
200	A	211	ASN	0	-0.022	-0.004	25.077	0.520	0.520	0.000	0.000	0.000	0.000
201	A	212	PRO	0	-0.012	0.014	27.518	0.207	0.207	0.000	0.000	0.000	0.000
202	A	213	ARG	1	0.859	0.920	30.122	9.197	9.197	0.000	0.000	0.000	0.000
203	A	214	LEU	0	0.048	0.017	25.304	0.159	0.159	0.000	0.000	0.000	0.000
204	A	215	THR	0	-0.026	-0.019	28.122	0.016	0.016	0.000	0.000	0.000	0.000
205	A	216	LYS	1	0.850	0.948	29.844	8.522	8.522	0.000	0.000	0.000	0.000
206	A	217	ASP	-1	-0.740	-0.827	32.333	-7.942	-7.942	0.000	0.000	0.000	0.000
207	A	218	LYS	1	0.822	0.890	33.497	8.547	8.547	0.000	0.000	0.000	0.000
208	A	219	GLU	-1	-0.806	-0.884	34.780	-7.626	-7.626	0.000	0.000	0.000	0.000
209	A	220	THR	0	-0.033	-0.036	36.928	0.160	0.160	0.000	0.000	0.000	0.000
210	A	221	PHE	0	-0.040	-0.022	30.160	0.011	0.011	0.000	0.000	0.000	0.000
211	A	222	LYS	1	0.793	0.863	34.849	7.720	7.720	0.000	0.000	0.000	0.000
212	A	223	THR	0	0.003	-0.001	36.803	0.115	0.115	0.000	0.000	0.000	0.000
213	A	224	ILE	0	-0.017	-0.007	35.146	0.077	0.077	0.000	0.000	0.000	0.000
214	A	225	MET	0	-0.034	-0.016	31.820	0.002	0.002	0.000	0.000	0.000	0.000
215	A	226	SER	0	-0.093	-0.039	36.037	0.064	0.064	0.000	0.000	0.000	0.000
216	A	227	ASN	0	-0.032	-0.026	39.349	0.255	0.255	0.000	0.000	0.000	0.000
217	A	228	LEU	0	-0.050	-0.027	34.089	0.023	0.023	0.000	0.000	0.000	0.000
218	A	229	ASN	0	-0.033	-0.011	38.382	0.011	0.011	0.000	0.000	0.000	0.000
219	A	230	LEU	0	0.005	0.013	34.594	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	231	SER	0	0.023	0.012	38.834	0.036	0.036	0.000	0.000	0.000	0.000
221	A	232	TYR	0	-0.016	-0.036	38.616	-0.152	-0.152	0.000	0.000	0.000	0.000
222	A	233	PRO	0	-0.005	0.000	34.462	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	234	LYS	1	0.948	0.968	33.755	8.429	8.429	0.000	0.000	0.000	0.000
224	A	235	MET	0	-0.006	0.016	32.519	0.026	0.026	0.000	0.000	0.000	0.000
225	A	236	ILE	0	0.021	0.034	34.060	-0.112	-0.112	0.000	0.000	0.000	0.000
226	A	237	ASP	-1	-0.821	-0.893	35.539	-7.665	-7.665	0.000	0.000	0.000	0.000
227	A	238	VAL	0	-0.028	-0.013	35.705	0.077	0.077	0.000	0.000	0.000	0.000
228	A	239	ALA	0	-0.017	-0.013	31.404	-0.138	-0.138	0.000	0.000	0.000	0.000
229	A	240	VAL	0	0.032	0.019	31.939	-0.267	-0.267	0.000	0.000	0.000	0.000
230	A	241	PRO	0	-0.002	-0.005	32.950	-0.213	-0.213	0.000	0.000	0.000	0.000
231	A	242	ALA	0	0.053	0.030	32.830	-0.094	-0.094	0.000	0.000	0.000	0.000
232	A	243	ASN	0	-0.037	-0.036	28.601	-0.451	-0.451	0.000	0.000	0.000	0.000
233	A	244	MET	0	-0.009	0.018	29.353	-0.416	-0.416	0.000	0.000	0.000	0.000
234	A	245	VAL	0	-0.043	-0.017	31.706	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	246	CYS	0	-0.041	-0.007	26.489	-0.291	-0.291	0.000	0.000	0.000	0.000
236	A	247	GLY	0	0.059	0.025	28.003	-0.304	-0.304	0.000	0.000	0.000	0.000
237	A	248	LEU	0	-0.100	-0.037	28.992	0.050	0.050	0.000	0.000	0.000	0.000
238	A	249	GLN	0	-0.033	-0.015	31.907	0.409	0.409	0.000	0.000	0.000	0.000
239	A	250	ASP	-1	-0.919	-0.961	35.511	-7.950	-7.950	0.000	0.000	0.000	0.000
240	A	251	VAL	0	-0.028	-0.004	38.570	0.154	0.154	0.000	0.000	0.000	0.000
241	A	252	PRO	0	-0.029	-0.027	37.274	-0.220	-0.220	0.000	0.000	0.000	0.000
242	A	253	SER	0	0.004	0.008	34.905	0.054	0.054	0.000	0.000	0.000	0.000
243	A	254	GLN	0	-0.076	-0.045	37.038	0.282	0.282	0.000	0.000	0.000	0.000
244	A	255	ALA	-1	-0.919	-0.944	36.696	-8.759	-8.759	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:MET)