FMO DATABASE

FMODB ID: RQLR8

Calculation Name: 1CP2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: iron/sulfur cluster

Ligand 3-letter code: SF4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CP2

Chain ID: A

ChEMBL ID:

UniProt ID: P00456

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	269
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3584105.201229
FMO2-HF: Nuclear repulsion	3479360.889721
FMO2-HF: Total energy	-104744.311508
FMO2-MP2: Total energy	-105041.696786

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.
-317.442	-301.819	14.273	-10.801	-19.097	-0.108

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 : 0.807 / q_NPA : 0.921

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	GLN	0	0.001	-0.015	2.817	-3.366	-0.498	0.407	-1.227	-2.049	-0.008
4	A	4	VAL	0	0.029	0.021	4.553	4.824	4.936	-0.001	-0.011	-0.099	0.000
33	A	33	MET	0	0.019	0.030	4.855	3.046	3.217	0.000	-0.028	-0.144	0.000
112	A	112	TYR	0	-0.047	-0.023	2.243	-2.223	-1.377	2.089	-0.503	-2.431	-0.001
113	A	113	THR	0	0.003	-0.020	2.950	-3.990	-3.348	0.454	-0.253	-0.843	-0.008
114	A	114	ASP	-1	-0.913	-0.967	3.033	-47.127	-45.995	0.144	-0.588	-0.689	-0.006
115	A	115	ASP	-1	-0.844	-0.873	4.854	-38.468	-38.349	-0.001	-0.005	-0.113	0.000
116	A	116	LEU	0	-0.016	-0.001	2.067	-0.116	0.612	4.198	-1.318	-3.609	-0.008
117	A	117	ASP	-1	-0.831	-0.910	2.474	-75.548	-70.920	3.327	-3.818	-4.137	-0.049
118	A	118	TYR	0	-0.077	-0.078	2.440	-17.519	-14.816	2.287	-2.561	-2.430	-0.027
119	A	119	VAL	0	0.020	0.018	2.810	2.338	3.977	1.367	-0.480	-2.525	-0.001
120	A	120	PHE	0	-0.005	-0.008	4.388	-0.479	-0.444	0.002	-0.009	-0.028	0.000
5	A	5	ALA	0	-0.002	-0.001	7.302	1.187	1.187	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.027	0.000	10.558	0.449	0.449	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.004	-0.013	13.707	0.373	0.373	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.049	0.006	16.915	0.065	0.065	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.862	0.943	20.510	10.380	10.380	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.089	0.043	23.607	-0.240	-0.240	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.043	-0.030	25.145	0.309	0.309	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.033	-0.015	22.728	0.339	0.339	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.019	0.016	23.510	-0.107	-0.107	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.794	0.892	17.050	14.903	14.903	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.056	-0.003	17.417	-0.297	-0.297	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.033	-0.016	17.841	-0.641	-0.641	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.027	-0.033	17.404	-0.187	-0.187	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.002	-0.016	12.671	-0.585	-0.585	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.042	0.019	13.931	-0.969	-0.969	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.002	-0.008	15.808	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.014	0.015	12.323	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.018	0.003	10.103	-0.506	-0.506	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.030	0.014	12.365	-0.420	-0.420	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.006	0.002	15.280	0.313	0.313	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.010	-0.018	8.986	0.092	0.092	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.028	0.045	11.849	-0.727	-0.727	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.045	-0.020	13.146	0.341	0.341	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.140	-0.054	12.153	0.904	0.904	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.024	-0.013	12.405	-0.997	-0.997	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.790	0.904	7.565	31.052	31.052	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.027	0.023	6.424	4.194	4.194	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.065	-0.044	5.522	-5.838	-5.838	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.035	-0.023	7.273	-1.133	-1.133	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.048	0.018	8.170	0.985	0.985	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.044	0.027	10.974	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.082	-0.041	12.933	0.046	0.046	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.744	-0.880	15.815	-12.786	-12.786	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.007	-0.012	19.216	0.240	0.240	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.851	0.921	22.351	10.804	10.804	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.020	-0.001	20.404	0.380	0.380	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.809	-0.888	20.943	-11.825	-11.825	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.072	-0.058	15.741	0.047	0.047	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.009	-0.012	14.569	-0.542	-0.542	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.833	0.910	17.212	11.298	11.298	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.076	-0.032	19.499	0.390	0.390	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.004	0.002	13.801	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.032	0.026	16.700	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.030	0.034	19.821	0.531	0.531	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.066	-0.057	22.920	0.588	0.588	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.005	0.007	21.234	0.454	0.454	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.005	0.000	21.810	-0.505	-0.505	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.000	0.008	15.441	0.102	0.102	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.818	0.890	20.755	10.900	10.900	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.018	-0.012	18.898	-0.584	-0.584	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.043	0.024	14.368	0.283	0.283	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.042	-0.013	17.767	0.391	0.391	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.855	-0.908	20.838	-10.721	-10.721	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.012	-0.017	19.061	0.333	0.333	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.002	0.000	18.241	0.216	0.216	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.786	0.884	21.894	10.963	10.963	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.889	-0.918	24.618	-10.124	-10.124	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.933	-0.966	21.890	-10.714	-10.714	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.000	0.005	22.874	-0.213	-0.213	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-1.010	-1.019	22.149	-10.632	-10.632	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.965	-0.977	21.285	-11.089	-11.089	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.031	-0.011	16.954	-0.264	-0.264	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.895	-0.940	17.228	-13.016	-13.016	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.010	-0.015	10.010	-0.148	-0.148	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.874	-0.938	14.033	-16.089	-16.089	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.046	-0.003	16.134	0.525	0.525	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.004	-0.017	12.706	0.134	0.134	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.017	-0.010	9.275	-0.412	-0.412	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.819	0.903	13.544	14.849	14.849	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.846	-0.926	12.460	-21.789	-21.789	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.023	0.010	14.471	1.118	1.118	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.035	-0.028	16.218	-0.481	-0.481	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.021	-0.030	14.921	-0.879	-0.879	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.011	0.019	13.326	-1.027	-1.027	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.067	-0.027	10.243	-1.745	-1.745	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.854	0.917	7.091	29.434	29.434	0.000	0.000	0.000	0.000
82	A	82	CYS	0	-0.050	-0.025	10.379	-0.884	-0.884	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.054	0.029	10.492	0.638	0.638	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.801	-0.911	13.361	-15.234	-15.234	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.014	-0.018	14.623	0.132	0.132	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.023	0.015	16.378	0.495	0.495	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.044	-0.028	19.845	-0.296	-0.296	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.040	-0.020	22.571	-0.059	-0.059	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.840	-0.918	24.849	-9.674	-9.674	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.024	-0.024	28.018	0.119	0.119	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.020	0.000	30.547	0.274	0.274	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.037	-0.026	30.305	0.188	0.188	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.006	0.012	27.027	-0.249	-0.249	0.000	0.000	0.000	0.000
94	A	94	CYS	-1	-0.894	-0.884	23.055	-11.995	-11.995	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.039	0.010	21.523	-0.179	-0.179	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.053	-0.007	18.750	-0.510	-0.510	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.924	0.917	18.227	12.396	12.396	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.057	0.046	19.194	-0.250	-0.250	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.032	0.022	14.017	-0.433	-0.433	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.051	-0.027	14.326	-0.754	-0.754	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.034	-0.024	14.449	-0.468	-0.468	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.014	-0.006	14.397	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.027	-0.010	9.148	-0.727	-0.727	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.051	-0.051	10.004	-0.218	-0.218	0.000	0.000	0.000	0.000
105	A	105	MET	0	0.014	0.027	12.038	-0.239	-0.239	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.027	0.011	7.992	-0.250	-0.250	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.844	-0.893	7.182	-23.643	-23.643	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.063	-0.027	8.497	-0.193	-0.193	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.005	0.000	11.372	0.088	0.088	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.005	0.007	8.084	0.013	0.013	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.008	-0.006	6.879	-1.416	-1.416	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.028	-0.005	6.443	1.539	1.539	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.731	-0.819	10.398	-15.919	-15.919	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.010	-0.009	13.519	0.882	0.882	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.055	-0.004	16.127	0.289	0.289	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.006	-0.012	19.934	-0.191	-0.191	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.857	-0.922	21.548	-10.801	-10.801	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.025	-0.018	24.199	0.435	0.435	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.013	0.017	21.728	-0.382	-0.382	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.050	-0.009	23.777	0.141	0.141	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.014	-0.011	22.355	-0.479	-0.479	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.082	0.025	20.722	-0.511	-0.511	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.055	0.014	18.998	-0.378	-0.378	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.003	0.011	17.712	-0.764	-0.764	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.029	0.010	16.935	-0.493	-0.493	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.066	0.025	11.777	-0.432	-0.432	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.018	0.006	12.175	-1.218	-1.218	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.875	0.934	14.228	13.114	13.114	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.943	-0.977	13.651	-15.796	-15.796	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.028	-0.010	12.024	-0.814	-0.814	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.830	0.907	8.478	19.652	19.652	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.013	0.015	7.482	-2.875	-2.875	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.034	-0.033	7.989	3.201	3.201	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.757	-0.819	8.058	-32.457	-32.457	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.030	-0.015	9.994	0.144	0.144	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.008	-0.010	10.604	1.620	1.620	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.024	-0.012	14.731	0.284	0.284	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.002	0.007	17.603	0.324	0.324	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.014	-0.014	20.033	0.375	0.375	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.006	-0.012	23.796	-0.166	-0.166	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.077	0.036	27.108	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.912	-0.968	29.855	-9.482	-9.482	0.000	0.000	0.000	0.000
152	A	152	MET	0	0.062	0.053	30.224	-0.359	-0.359	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.027	-0.006	30.626	-0.165	-0.165	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.021	-0.008	26.210	-0.288	-0.288	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.047	0.028	25.806	-0.480	-0.480	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.008	0.006	27.149	-0.315	-0.315	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.013	-0.005	24.470	-0.181	-0.181	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.041	0.023	22.536	-0.378	-0.378	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.035	0.022	23.066	-0.693	-0.693	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.003	-0.007	25.172	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.013	0.010	18.739	-0.182	-0.182	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.017	0.002	20.478	-0.695	-0.695	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.862	0.925	21.870	10.254	10.254	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.016	-0.008	21.213	0.046	0.046	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.048	0.022	16.574	-0.137	-0.137	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.023	-0.010	18.907	0.023	0.023	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.837	0.919	21.840	11.706	11.706	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.060	0.041	17.413	0.451	0.451	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.009	0.025	17.625	-0.677	-0.677	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.871	0.910	18.630	13.652	13.652	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.017	0.013	19.495	-0.278	-0.278	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.069	0.040	15.357	-0.409	-0.409	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.009	-0.021	13.085	0.900	0.900	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.024	0.010	12.542	-0.443	-0.443	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.881	0.935	12.843	20.525	20.525	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.035	0.000	13.892	-0.437	-0.437	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.039	0.021	14.018	0.107	0.107	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.031	0.009	14.988	0.390	0.390	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.048	-0.019	17.493	-0.319	-0.319	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.032	0.013	15.600	-0.094	-0.094	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.050	-0.002	20.213	0.494	0.494	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.021	0.026	21.580	-0.608	-0.608	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.016	0.005	24.218	0.483	0.483	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.927	0.970	26.465	10.820	10.820	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.803	0.897	30.103	9.253	9.253	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.041	0.010	32.639	-0.201	-0.201	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.002	0.011	35.215	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.038	0.006	30.982	-0.407	-0.407	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.791	-0.878	30.441	-9.093	-9.093	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.017	-0.011	26.315	-0.425	-0.425	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.870	-0.944	29.186	-9.984	-9.984	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.015	0.029	30.744	-0.204	-0.204	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.030	-0.036	24.788	-0.196	-0.196	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.808	-0.893	26.380	-12.016	-12.016	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.006	0.016	27.492	-0.196	-0.196	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.008	-0.009	24.348	-0.103	-0.103	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.006	-0.013	23.279	-0.194	-0.194	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.843	0.909	24.686	10.921	10.921	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.827	-0.878	26.993	-9.717	-9.717	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.085	-0.032	23.125	-0.062	-0.062	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.048	-0.027	24.152	-0.425	-0.425	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.030	-0.018	19.573	-0.655	-0.655	0.000	0.000	0.000	0.000
203	A	203	GLN	0	0.002	-0.006	17.580	1.210	1.210	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.024	-0.008	21.166	-0.432	-0.432	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.051	-0.010	15.549	0.225	0.225	0.000	0.000	0.000	0.000
206	A	206	HIS	0	0.023	-0.002	19.553	-0.560	-0.560	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.030	0.005	21.233	0.157	0.157	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.034	0.020	20.744	0.060	0.060	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.024	0.019	23.785	0.455	0.455	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.853	0.923	26.979	9.408	9.408	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.073	0.040	28.291	0.383	0.383	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.020	-0.022	29.523	-0.153	-0.153	0.000	0.000	0.000	0.000
213	A	213	MET	0	0.015	-0.005	27.533	0.097	0.097	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.006	0.014	24.932	-0.175	-0.175	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.040	0.021	26.568	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.871	0.944	29.197	9.533	9.533	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.031	0.038	24.620	0.172	0.172	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.826	-0.910	24.505	-11.465	-11.465	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.036	-0.013	26.385	0.102	0.102	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.115	-0.075	28.013	0.353	0.353	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.861	0.941	24.998	10.037	10.037	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.039	0.034	22.293	0.016	0.016	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.004	-0.010	17.817	0.407	0.407	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.021	-0.031	21.177	0.390	0.390	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.064	-0.023	18.375	0.395	0.395	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.890	-0.939	20.644	-13.354	-13.354	0.000	0.000	0.000	0.000
227	A	227	TYR	0	-0.020	-0.016	22.301	0.717	0.717	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.825	-0.918	25.406	-10.023	-10.023	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.015	0.014	23.307	-0.109	-0.109	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.017	-0.021	24.932	-0.173	-0.173	0.000	0.000	0.000	0.000
231	A	231	CYS	0	-0.112	-0.016	26.919	0.167	0.167	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.870	-0.948	26.928	-10.208	-10.208	0.000	0.000	0.000	0.000
233	A	233	GLN	0	-0.027	-0.031	24.574	-0.110	-0.110	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.006	-0.007	22.849	-0.584	-0.584	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.865	-0.911	21.721	-14.374	-14.374	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.871	-0.938	21.697	-12.983	-12.983	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.016	-0.020	18.557	-0.314	-0.314	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.853	0.903	17.426	12.714	12.714	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.907	-0.953	17.316	-15.836	-15.836	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.058	-0.021	15.898	-0.508	-0.508	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.009	-0.001	13.575	-1.032	-1.032	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.985	0.971	13.121	16.390	16.390	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.866	0.942	14.760	13.933	13.933	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.015	0.012	10.402	-0.355	-0.355	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.809	-0.874	8.876	-33.877	-33.877	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.018	-0.007	10.402	-1.963	-1.963	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.028	-0.008	12.607	2.540	2.540	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.874	-0.949	12.154	-25.872	-25.872	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.095	-0.032	14.392	0.708	0.708	0.000	0.000	0.000	0.000
250	A	250	PHE	0	-0.010	0.001	10.974	0.339	0.339	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.017	-0.013	15.711	0.496	0.496	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.022	-0.026	18.391	-0.348	-0.348	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.012	0.010	19.440	0.585	0.585	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.925	0.942	22.313	11.899	11.899	0.000	0.000	0.000	0.000
255	A	255	PRO	0	-0.030	-0.016	24.967	0.216	0.216	0.000	0.000	0.000	0.000
256	A	256	MET	0	0.029	0.047	27.186	0.361	0.361	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.036	-0.031	30.573	-0.122	-0.122	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.019	-0.036	33.512	-0.295	-0.295	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.844	-0.926	35.034	-8.153	-8.153	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.756	0.842	33.475	9.032	9.032	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.016	0.006	30.522	-0.155	-0.155	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.868	-0.935	33.645	-8.352	-8.352	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.932	-0.944	37.067	-7.978	-7.978	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.020	-0.014	31.299	0.037	0.037	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.030	-0.028	33.260	-0.073	-0.073	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.012	-0.005	35.727	0.117	0.117	0.000	0.000	0.000	0.000
267	A	267	GLN	0	-0.048	-0.027	37.034	-0.060	-0.060	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.050	-0.027	33.937	-0.023	-0.023	0.000	0.000	0.000	0.000
269	A	269	GLY	-1	-0.953	-0.949	35.089	-8.422	-8.422	0.000	0.000	0.000	0.000

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