FMO DATABASE

FMODB ID: 7Y4ZK

Calculation Name: 1F3B-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-amino-4-[1-(carboxymethyl-carbamoyl)-2-(9-hydroxy-7,8-dioxo-7,8,9,10-tetrahydro-benzo[def]chrysen-10-ylsulfanyl)-ethylcarbamoyl]-butyric acid | s-hydroxycysteine

Ligand 3-letter code: GBX | CSO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F3B

Chain ID: A

ChEMBL ID:

UniProt ID: P13745

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	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2777220.36374
FMO2-HF: Nuclear repulsion	2687679.27492
FMO2-HF: Total energy	-89541.08882
FMO2-MP2: Total energy	-89800.764251

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:ALA)

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

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.
17.129	19.576	0.283	-1.065	-1.666	-0.005

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.904

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	LYS	1	0.932	0.986	3.843	32.213	33.507	-0.014	-0.578	-0.703	-0.001
4	A	4	PRO	0	-0.016	-0.006	4.603	-5.803	-5.714	-0.001	-0.011	-0.077	0.000
59	A	59	ILE	0	0.000	-0.012	3.893	-4.286	-4.202	0.000	-0.034	-0.050	0.000
60	A	60	ASP	-1	-0.786	-0.858	2.687	-42.193	-41.446	0.277	-0.385	-0.639	-0.003
61	A	61	GLY	0	-0.004	0.006	3.388	2.609	2.859	0.022	-0.041	-0.231	-0.001
62	A	62	MET	0	-0.041	-0.005	4.610	5.583	5.566	-0.001	-0.016	0.034	0.000
5	A	5	VAL	0	-0.004	0.003	5.551	3.503	3.503	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.007	-0.010	8.074	0.973	0.973	0.000	0.000	0.000	0.000
7	A	7	HIS	0	-0.019	-0.019	9.713	2.386	2.386	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.012	-0.015	13.864	1.109	1.109	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.055	0.052	17.462	-0.144	-0.144	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.004	-0.002	20.049	-0.586	-0.586	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.018	0.001	21.467	0.695	0.695	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.758	0.852	21.595	10.688	10.688	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.003	-0.005	21.786	-0.564	-0.564	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.871	0.915	21.093	12.236	12.236	0.000	0.000	0.000	0.000
15	A	15	MET	0	0.038	0.031	14.337	-0.543	-0.543	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.769	-0.866	17.823	-15.031	-15.031	0.000	0.000	0.000	0.000
17	A	17	CYS	0	0.038	0.029	19.500	-0.563	-0.563	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.022	-0.017	13.411	-0.294	-0.294	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.727	0.847	15.060	15.368	15.368	0.000	0.000	0.000	0.000
20	A	20	TRP	0	0.029	0.009	16.427	-0.334	-0.334	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.039	-0.009	15.446	0.095	0.095	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.008	-0.002	10.386	-0.410	-0.410	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.030	0.021	14.005	-0.274	-0.274	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.005	-0.013	16.703	0.347	0.347	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.028	-0.007	14.226	0.533	0.533	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.019	0.001	15.289	-0.370	-0.370	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.061	-0.027	9.356	-1.119	-1.119	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.882	-0.945	11.178	-23.642	-23.642	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.003	-0.014	9.396	-2.998	-2.998	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.890	-0.946	7.997	-34.556	-34.556	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.763	-0.873	10.549	-17.636	-17.636	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.898	0.960	9.148	29.221	29.221	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.028	-0.023	13.822	0.483	0.483	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.013	0.002	17.431	0.314	0.314	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.074	-0.060	19.598	0.796	0.796	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.021	-0.006	22.751	0.651	0.651	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.025	-0.007	23.342	-0.555	-0.555	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.854	-0.939	24.123	-11.834	-11.834	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.794	-0.876	19.132	-15.124	-15.124	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.030	-0.019	19.307	-0.727	-0.727	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.831	-0.932	20.672	-12.355	-12.355	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.821	0.914	17.008	17.142	17.142	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.016	-0.010	14.365	-0.511	-0.511	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.861	0.939	17.448	11.967	11.967	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.904	0.964	20.159	12.062	12.062	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.875	-0.928	16.116	-17.299	-17.299	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.008	0.009	16.475	-0.857	-0.857	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.064	-0.034	12.770	-2.327	-2.327	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.008	-0.007	14.312	-0.901	-0.901	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.015	-0.002	16.602	0.539	0.539	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.009	-0.009	18.308	0.551	0.551	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.844	-0.924	20.798	-12.973	-12.973	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.049	-0.027	20.406	0.029	0.029	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.014	0.017	16.493	-0.887	-0.887	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.080	-0.063	15.983	0.894	0.894	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.029	0.015	11.599	-0.438	-0.438	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.007	0.002	7.917	0.020	0.020	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.817	-0.894	6.028	-32.802	-32.802	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.910	0.944	7.180	25.885	25.885	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.003	0.012	9.601	2.289	2.289	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.053	0.015	11.417	0.049	0.049	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.037	0.015	14.947	0.201	0.201	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.021	0.002	16.799	-0.382	-0.382	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.853	0.897	17.474	11.623	11.623	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.039	0.025	15.729	-0.112	-0.112	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.014	0.000	11.936	-0.662	-0.662	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.001	-0.007	13.423	-0.799	-0.799	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.021	0.020	15.965	-0.063	-0.063	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.026	-0.025	7.409	1.392	1.392	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.020	0.001	10.377	-0.557	-0.557	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.004	-0.009	12.445	0.051	0.051	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.069	-0.051	14.344	0.909	0.909	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.816	0.908	5.628	38.018	38.018	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.008	-0.003	8.365	-1.633	-1.633	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.880	-0.922	14.347	-15.655	-15.655	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.006	-0.003	16.596	1.080	1.080	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.092	-0.088	17.985	0.521	0.521	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.001	-0.002	20.414	0.506	0.506	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.835	0.895	22.294	9.962	9.962	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.829	-0.912	24.543	-10.477	-10.477	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.006	-0.006	25.854	-0.103	-0.103	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.956	0.975	27.435	8.822	8.822	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.794	-0.882	26.579	-10.961	-10.961	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.980	0.997	21.381	12.834	12.834	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.017	0.017	25.545	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.026	-0.010	28.728	0.179	0.179	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.024	0.008	23.013	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.811	-0.865	23.217	-12.770	-12.770	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.032	-0.006	25.787	0.197	0.197	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.029	-0.031	28.230	0.215	0.215	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.011	-0.022	23.931	-0.114	-0.114	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.813	-0.876	24.655	-11.846	-11.846	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.026	0.022	27.505	0.142	0.142	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.011	-0.013	26.294	0.233	0.233	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.021	0.000	22.925	-0.095	-0.095	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.864	-0.927	27.098	-9.562	-9.562	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.064	-0.031	30.707	0.218	0.218	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.000	-0.019	26.010	0.090	0.090	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.892	-0.933	26.717	-11.000	-11.000	0.000	0.000	0.000	0.000
104	A	104	MET	0	-0.075	-0.025	30.063	0.335	0.335	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.007	-0.004	32.503	0.261	0.261	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.020	0.014	30.357	0.102	0.102	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.000	-0.025	30.379	-0.120	-0.120	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.003	0.005	33.157	0.249	0.249	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.066	-0.038	32.210	0.243	0.243	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.023	-0.013	30.991	0.045	0.045	0.000	0.000	0.000	0.000
111	A	111	CYS	0	-0.082	-0.016	35.618	0.158	0.158	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.040	0.023	38.868	0.029	0.029	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.017	-0.009	42.049	0.042	0.042	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.850	-0.924	44.349	-6.827	-6.827	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.016	0.002	43.093	-0.059	-0.059	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.892	0.964	37.791	8.029	8.029	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.876	-0.918	42.627	-6.636	-6.636	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.035	0.017	44.951	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.908	0.952	39.753	7.476	7.476	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.008	-0.010	40.507	-0.195	-0.195	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.006	0.000	41.565	-0.057	-0.057	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.014	-0.004	41.018	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.061	0.025	37.639	-0.053	-0.053	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.893	0.942	39.213	7.344	7.344	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.929	-0.940	41.452	-6.950	-6.950	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.920	0.948	38.561	7.298	7.298	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.020	-0.002	36.549	-0.164	-0.164	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.925	0.965	38.378	6.945	6.945	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.018	-0.027	41.340	0.093	0.093	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.896	0.955	37.954	7.849	7.849	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.012	-0.013	33.615	0.097	0.097	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.013	0.020	35.428	-0.136	-0.136	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.013	0.000	37.559	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.031	-0.002	36.280	0.055	0.055	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.039	0.014	31.200	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.754	-0.875	35.337	-7.895	-7.895	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.929	0.962	38.360	7.458	7.458	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.023	0.000	32.960	0.092	0.092	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.020	0.020	33.128	0.053	0.053	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.939	0.961	36.709	7.002	7.002	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.134	-0.067	37.796	0.134	0.134	0.000	0.000	0.000	0.000
142	A	142	HIS	0	-0.005	-0.010	33.280	0.296	0.296	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.006	0.013	38.560	0.053	0.053	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.026	-0.012	33.702	-0.237	-0.237	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.874	-0.954	32.176	-9.074	-9.074	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.032	-0.014	27.259	-0.198	-0.198	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.012	-0.016	28.062	0.319	0.319	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.008	-0.001	27.636	0.307	0.307	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.039	0.016	28.611	-0.223	-0.223	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.033	-0.008	29.809	-0.062	-0.062	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.884	0.953	21.882	12.934	12.934	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.012	0.011	22.004	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.030	-0.034	22.238	-0.403	-0.403	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.907	0.918	19.360	14.178	14.178	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.012	0.002	21.060	0.078	0.078	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.741	-0.856	24.556	-10.887	-10.887	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.001	0.002	20.436	0.264	0.264	0.000	0.000	0.000	0.000
158	A	158	HIS	0	0.034	0.018	19.526	0.040	0.040	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.029	0.021	24.319	0.333	0.333	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.006	-0.006	25.815	0.366	0.366	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.809	-0.897	22.684	-13.065	-13.065	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.010	0.000	26.237	0.314	0.314	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.011	-0.013	28.958	0.427	0.427	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.031	-0.006	27.176	0.307	0.307	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.053	-0.048	24.208	0.251	0.251	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.010	-0.012	31.251	0.312	0.312	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.838	-0.905	33.832	-8.876	-8.876	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.795	-0.866	30.643	-10.158	-10.158	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.054	-0.015	34.972	0.236	0.236	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.810	-0.891	36.780	-7.118	-7.118	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.069	0.041	38.827	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.058	-0.040	39.783	0.081	0.081	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.008	-0.001	38.977	0.109	0.109	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.044	0.013	35.778	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.059	-0.036	39.733	0.019	0.019	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.001	-0.009	42.732	0.072	0.072	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.016	0.012	39.443	0.075	0.075	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.004	0.006	39.871	-0.182	-0.182	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.004	-0.006	38.161	-0.136	-0.136	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.012	-0.001	34.091	-0.270	-0.270	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.864	0.947	35.066	7.194	7.194	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.009	0.017	36.073	-0.177	-0.177	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.013	0.001	28.474	-0.173	-0.173	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.832	0.904	31.443	9.081	9.081	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.038	-0.019	31.406	-0.267	-0.267	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.868	0.952	31.353	8.955	8.955	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.006	0.018	25.880	-0.328	-0.328	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.012	-0.036	27.086	-0.481	-0.481	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.114	-0.063	28.753	-0.082	-0.082	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.015	0.018	24.938	-0.091	-0.091	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.011	-0.004	23.730	-0.222	-0.222	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.008	-0.012	18.824	0.234	0.234	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.022	0.030	21.458	-0.346	-0.346	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.970	0.984	23.546	10.647	10.647	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.945	0.972	20.925	14.923	14.923	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.060	0.022	18.678	-0.214	-0.214	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.017	0.000	22.438	0.203	0.203	0.000	0.000	0.000	0.000
198	A	198	GLN	0	-0.017	-0.002	25.605	0.035	0.035	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.019	0.001	25.362	-0.385	-0.385	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.006	0.006	23.973	-0.062	-0.062	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.045	-0.009	20.818	-0.788	-0.788	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.023	-0.024	13.560	0.343	0.343	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.844	0.934	19.067	11.797	11.797	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.782	0.876	18.370	16.055	16.055	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.005	0.010	23.786	0.267	0.267	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.004	-0.012	27.041	-0.266	-0.266	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.040	-0.011	27.810	-0.245	-0.245	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.791	-0.896	30.659	-8.823	-8.823	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.026	-0.015	33.760	-0.149	-0.149	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.957	0.988	35.859	8.402	8.402	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.036	0.012	29.951	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.004	-0.001	31.072	-0.235	-0.235	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.026	-0.020	32.240	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.881	-0.934	32.931	-8.757	-8.757	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.014	0.010	27.957	-0.121	-0.121	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.929	0.955	29.107	10.227	10.227	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.882	0.945	31.192	8.267	8.267	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.009	-0.002	29.773	0.061	0.061	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.001	-0.005	23.548	-0.101	-0.101	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.862	0.956	28.698	9.293	9.293	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.045	-0.034	26.604	-0.089	-0.089	0.000	0.000	0.000	0.000
222	A	222	GLN	-1	-0.890	-0.930	30.060	-9.805	-9.805	0.000	0.000	0.000	0.000

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