FMO DATABASE

FMODB ID: 8K15Y

Calculation Name: 2D1I-A-Xray549

Preferred Name: Cysteine protease ATG4B

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2D1I

Chain ID: A

ChEMBL ID: CHEMBL1741221

UniProt ID: Q9Y4P1

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	339
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5585507.982088
FMO2-HF: Nuclear repulsion	5448503.275047
FMO2-HF: Total energy	-137004.70704
FMO2-MP2: Total energy	-137395.427386

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:10:THR)

Summations of interaction energy for fragment #1(A:10:THR)

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.
-99.801	-90.551	12.871	-10.476	-11.647	-0.083

Interaction energy analysis for fragmet #1(A:10:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.901

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	12	ARG	1	0.949	0.971	3.355	46.467	48.452	-0.006	-0.838	-1.141	-0.001
4	A	13	PHE	0	-0.036	-0.024	2.529	-5.214	-2.109	4.043	-3.344	-3.805	-0.031
5	A	14	ALA	0	0.019	0.025	4.462	0.286	0.447	-0.001	-0.022	-0.139	0.000
45	A	54	TYR	0	-0.012	0.001	4.463	-1.034	-0.904	-0.001	-0.005	-0.124	0.000
228	A	262	SER	0	0.008	0.006	4.352	-9.487	-9.322	-0.001	-0.012	-0.152	0.000
229	A	263	ALA	0	-0.016	0.008	5.357	2.835	2.858	-0.001	0.000	-0.022	0.000
230	A	264	HIS	1	0.852	0.921	4.627	32.324	32.393	-0.001	-0.002	-0.065	0.000
244	A	278	ASP	-1	-0.777	-0.898	4.540	-51.614	-51.529	-0.001	-0.021	-0.064	0.000
246	A	280	HIS	0	-0.041	-0.029	1.975	-2.753	-1.189	4.806	-2.963	-3.407	-0.007
247	A	281	THR	0	-0.025	-0.048	2.272	-33.940	-32.050	4.035	-3.261	-2.664	-0.044
248	A	282	THR	0	-0.025	-0.025	4.844	3.528	3.601	-0.001	-0.008	-0.064	0.000
6	A	15	GLU	-1	-0.915	-0.944	5.720	-23.247	-23.247	0.000	0.000	0.000	0.000
7	A	16	PHE	0	-0.091	-0.061	7.824	-0.975	-0.975	0.000	0.000	0.000	0.000
8	A	17	GLU	-1	-0.848	-0.916	11.670	-17.383	-17.383	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.909	-0.945	14.796	-15.671	-15.671	0.000	0.000	0.000	0.000
10	A	19	PHE	0	-0.025	-0.037	17.483	-0.131	-0.131	0.000	0.000	0.000	0.000
11	A	20	PRO	0	0.019	0.038	19.249	0.154	0.154	0.000	0.000	0.000	0.000
12	A	21	GLU	-1	-0.939	-0.976	22.465	-11.491	-11.491	0.000	0.000	0.000	0.000
13	A	22	THR	0	0.004	-0.004	24.551	0.374	0.374	0.000	0.000	0.000	0.000
14	A	23	SER	0	-0.015	-0.016	27.007	-0.078	-0.078	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.918	-0.956	24.396	-12.021	-12.021	0.000	0.000	0.000	0.000
16	A	25	PRO	0	-0.065	-0.043	25.924	-0.208	-0.208	0.000	0.000	0.000	0.000
17	A	26	VAL	0	0.037	0.026	21.308	-0.410	-0.410	0.000	0.000	0.000	0.000
18	A	27	TRP	0	0.004	0.004	22.738	0.606	0.606	0.000	0.000	0.000	0.000
19	A	28	ILE	0	0.004	-0.012	19.949	-0.843	-0.843	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.098	-0.042	19.295	0.616	0.616	0.000	0.000	0.000	0.000
21	A	30	GLY	0	0.042	0.025	22.753	0.314	0.314	0.000	0.000	0.000	0.000
22	A	31	ARG	1	0.753	0.866	23.483	12.826	12.826	0.000	0.000	0.000	0.000
23	A	32	LYS	1	0.952	0.983	25.650	9.402	9.402	0.000	0.000	0.000	0.000
24	A	33	TYR	0	-0.008	-0.030	24.301	0.364	0.364	0.000	0.000	0.000	0.000
25	A	34	SER	0	-0.035	-0.027	27.276	-0.205	-0.205	0.000	0.000	0.000	0.000
26	A	35	ILE	0	0.036	0.001	22.518	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	36	PHE	0	-0.001	0.003	26.215	-0.075	-0.075	0.000	0.000	0.000	0.000
28	A	37	THR	0	-0.039	-0.019	29.185	0.225	0.225	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.847	-0.907	28.400	-10.195	-10.195	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.883	0.931	21.286	13.753	13.753	0.000	0.000	0.000	0.000
31	A	40	ASP	-1	-0.888	-0.945	24.043	-12.558	-12.558	0.000	0.000	0.000	0.000
32	A	41	GLU	-1	-0.904	-0.961	25.169	-11.285	-11.285	0.000	0.000	0.000	0.000
33	A	42	ILE	0	0.007	0.009	21.125	-0.470	-0.470	0.000	0.000	0.000	0.000
34	A	43	LEU	0	-0.004	-0.008	19.090	-0.828	-0.828	0.000	0.000	0.000	0.000
35	A	44	SER	0	-0.002	0.007	20.621	-0.705	-0.705	0.000	0.000	0.000	0.000
36	A	45	ASP	-1	-0.760	-0.820	22.450	-13.368	-13.368	0.000	0.000	0.000	0.000
37	A	46	VAL	0	0.009	0.006	16.010	-0.371	-0.371	0.000	0.000	0.000	0.000
38	A	47	ALA	0	-0.008	0.006	17.625	-0.638	-0.638	0.000	0.000	0.000	0.000
39	A	48	SER	0	-0.048	-0.048	18.696	0.099	0.099	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.762	0.873	17.416	14.455	14.455	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.020	-0.004	17.841	-0.387	-0.387	0.000	0.000	0.000	0.000
42	A	51	TRP	0	-0.020	-0.034	8.448	-0.070	-0.070	0.000	0.000	0.000	0.000
43	A	52	PHE	0	0.010	-0.023	12.676	0.280	0.280	0.000	0.000	0.000	0.000
44	A	53	THR	0	-0.004	-0.004	8.051	-0.706	-0.706	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.860	0.945	8.838	21.062	21.062	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.942	0.978	11.149	22.000	22.000	0.000	0.000	0.000	0.000
48	A	57	ASN	0	-0.026	-0.012	13.671	0.174	0.174	0.000	0.000	0.000	0.000
49	A	58	PHE	0	0.032	0.047	13.960	0.796	0.796	0.000	0.000	0.000	0.000
50	A	59	PRO	0	-0.006	-0.021	18.818	0.036	0.036	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.048	0.034	20.937	-0.373	-0.373	0.000	0.000	0.000	0.000
52	A	61	ILE	0	0.014	0.018	17.505	0.752	0.752	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.038	0.014	21.763	0.105	0.105	0.000	0.000	0.000	0.000
54	A	63	GLY	0	-0.083	-0.040	24.838	0.446	0.446	0.000	0.000	0.000	0.000
55	A	64	THR	0	-0.034	-0.023	24.798	0.098	0.098	0.000	0.000	0.000	0.000
56	A	65	GLY	0	0.033	0.035	21.175	-0.165	-0.165	0.000	0.000	0.000	0.000
57	A	66	PRO	0	-0.009	-0.016	15.808	0.142	0.142	0.000	0.000	0.000	0.000
58	A	67	THR	0	0.027	0.015	17.487	0.065	0.065	0.000	0.000	0.000	0.000
59	A	68	SER	0	-0.003	-0.034	11.645	-1.394	-1.394	0.000	0.000	0.000	0.000
60	A	69	ASP	-1	-0.713	-0.842	11.138	-25.483	-25.483	0.000	0.000	0.000	0.000
61	A	70	THR	0	0.000	-0.001	6.520	-2.864	-2.864	0.000	0.000	0.000	0.000
62	A	71	GLY	0	-0.009	0.003	7.139	2.120	2.120	0.000	0.000	0.000	0.000
63	A	72	TRP	0	0.014	0.015	8.153	1.638	1.638	0.000	0.000	0.000	0.000
64	A	73	GLY	0	0.024	0.013	10.731	0.754	0.754	0.000	0.000	0.000	0.000
65	A	74	CYS	0	-0.029	0.015	7.211	1.072	1.072	0.000	0.000	0.000	0.000
66	A	75	MET	0	0.069	0.031	9.206	0.572	0.572	0.000	0.000	0.000	0.000
67	A	76	LEU	0	-0.006	0.007	11.771	1.461	1.461	0.000	0.000	0.000	0.000
68	A	77	ARG	1	0.729	0.826	10.290	23.695	23.695	0.000	0.000	0.000	0.000
69	A	78	CYS	0	-0.033	-0.008	9.980	0.382	0.382	0.000	0.000	0.000	0.000
70	A	79	GLY	0	0.028	0.009	12.763	1.217	1.217	0.000	0.000	0.000	0.000
71	A	80	GLN	0	-0.050	-0.040	15.156	-0.218	-0.218	0.000	0.000	0.000	0.000
72	A	81	MET	0	-0.046	0.018	10.503	0.938	0.938	0.000	0.000	0.000	0.000
73	A	82	ILE	0	0.019	0.023	16.316	0.954	0.954	0.000	0.000	0.000	0.000
74	A	83	PHE	0	0.031	0.006	18.320	0.981	0.981	0.000	0.000	0.000	0.000
75	A	84	ALA	0	0.006	0.005	19.119	0.826	0.826	0.000	0.000	0.000	0.000
76	A	85	GLN	0	0.043	0.034	20.057	0.456	0.456	0.000	0.000	0.000	0.000
77	A	86	ALA	0	0.044	0.024	21.832	0.686	0.686	0.000	0.000	0.000	0.000
78	A	87	LEU	0	0.002	-0.012	24.162	0.654	0.654	0.000	0.000	0.000	0.000
79	A	88	VAL	0	-0.005	0.006	22.994	0.565	0.565	0.000	0.000	0.000	0.000
80	A	89	CYS	0	-0.034	0.000	25.367	0.505	0.505	0.000	0.000	0.000	0.000
81	A	90	ARG	1	0.839	0.911	28.083	10.043	10.043	0.000	0.000	0.000	0.000
82	A	91	HIS	1	0.758	0.860	28.254	10.887	10.887	0.000	0.000	0.000	0.000
83	A	92	LEU	0	-0.048	-0.014	26.435	0.267	0.267	0.000	0.000	0.000	0.000
84	A	93	GLY	0	-0.002	0.010	29.727	0.302	0.302	0.000	0.000	0.000	0.000
85	A	94	ARG	1	0.804	0.874	24.234	11.442	11.442	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.845	-0.918	27.538	-10.365	-10.365	0.000	0.000	0.000	0.000
87	A	96	TRP	0	-0.079	-0.035	22.914	-0.104	-0.104	0.000	0.000	0.000	0.000
88	A	97	ARG	1	0.882	0.933	25.136	11.509	11.509	0.000	0.000	0.000	0.000
89	A	98	TRP	0	-0.047	-0.013	20.829	0.222	0.222	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.038	-0.040	24.712	0.197	0.197	0.000	0.000	0.000	0.000
91	A	100	GLN	0	0.042	0.027	21.775	0.655	0.655	0.000	0.000	0.000	0.000
92	A	101	ARG	1	0.939	0.956	26.000	11.307	11.307	0.000	0.000	0.000	0.000
93	A	102	LYS	1	0.966	0.997	28.829	10.073	10.073	0.000	0.000	0.000	0.000
94	A	103	ARG	1	0.871	0.931	29.263	9.012	9.012	0.000	0.000	0.000	0.000
95	A	104	GLN	0	0.052	0.043	26.239	0.263	0.263	0.000	0.000	0.000	0.000
96	A	105	PRO	0	0.041	0.004	29.442	0.232	0.232	0.000	0.000	0.000	0.000
97	A	106	ASP	-1	-0.747	-0.863	29.982	-9.685	-9.685	0.000	0.000	0.000	0.000
98	A	107	SER	0	0.004	-0.004	30.447	-0.159	-0.159	0.000	0.000	0.000	0.000
99	A	108	TYR	0	-0.038	-0.042	22.526	-0.391	-0.391	0.000	0.000	0.000	0.000
100	A	109	PHE	0	0.042	0.015	25.555	-0.400	-0.400	0.000	0.000	0.000	0.000
101	A	110	SER	0	-0.023	-0.012	26.003	-0.217	-0.217	0.000	0.000	0.000	0.000
102	A	111	VAL	0	-0.028	-0.013	23.117	-0.113	-0.113	0.000	0.000	0.000	0.000
103	A	112	LEU	0	0.004	0.013	19.391	-0.346	-0.346	0.000	0.000	0.000	0.000
104	A	113	ASN	0	0.057	0.029	21.866	-0.629	-0.629	0.000	0.000	0.000	0.000
105	A	114	ALA	0	-0.019	0.013	24.208	0.032	0.032	0.000	0.000	0.000	0.000
106	A	115	PHE	0	-0.022	-0.014	18.505	-0.070	-0.070	0.000	0.000	0.000	0.000
107	A	116	ILE	0	0.011	0.026	18.575	-1.047	-1.047	0.000	0.000	0.000	0.000
108	A	117	ASP	-1	-0.789	-0.900	15.765	-18.889	-18.889	0.000	0.000	0.000	0.000
109	A	118	ARG	1	0.934	0.953	18.979	12.294	12.294	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.968	0.973	22.501	11.214	11.214	0.000	0.000	0.000	0.000
111	A	120	ASP	-1	-0.903	-0.942	24.537	-11.397	-11.397	0.000	0.000	0.000	0.000
112	A	121	SER	0	-0.005	0.006	22.826	0.349	0.349	0.000	0.000	0.000	0.000
113	A	122	TYR	0	-0.014	-0.012	23.833	-0.409	-0.409	0.000	0.000	0.000	0.000
114	A	123	TYR	0	-0.003	-0.031	21.131	0.045	0.045	0.000	0.000	0.000	0.000
115	A	124	SER	0	0.048	0.031	19.509	-1.018	-1.018	0.000	0.000	0.000	0.000
116	A	125	ILE	0	-0.003	-0.002	14.093	0.127	0.127	0.000	0.000	0.000	0.000
117	A	126	HIS	0	-0.032	-0.034	17.418	0.079	0.079	0.000	0.000	0.000	0.000
118	A	127	GLN	0	-0.007	-0.006	20.578	0.306	0.306	0.000	0.000	0.000	0.000
119	A	128	ILE	0	-0.013	-0.006	17.661	0.287	0.287	0.000	0.000	0.000	0.000
120	A	129	ALA	0	-0.002	0.000	18.236	0.036	0.036	0.000	0.000	0.000	0.000
121	A	130	GLN	0	-0.018	-0.018	19.853	0.028	0.028	0.000	0.000	0.000	0.000
122	A	131	MET	0	0.006	0.012	23.547	0.537	0.537	0.000	0.000	0.000	0.000
123	A	132	GLY	0	0.035	0.011	21.629	0.322	0.322	0.000	0.000	0.000	0.000
124	A	133	VAL	0	-0.030	-0.005	22.689	0.093	0.093	0.000	0.000	0.000	0.000
125	A	134	GLY	0	-0.028	-0.005	25.093	0.377	0.377	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.849	-0.915	23.267	-11.375	-11.375	0.000	0.000	0.000	0.000
127	A	136	GLY	0	0.020	0.018	24.312	-0.259	-0.259	0.000	0.000	0.000	0.000
128	A	137	LYS	1	0.796	0.903	19.258	13.571	13.571	0.000	0.000	0.000	0.000
129	A	138	SER	0	0.042	0.014	20.473	0.253	0.253	0.000	0.000	0.000	0.000
130	A	139	ILE	0	0.033	0.014	17.974	-0.772	-0.772	0.000	0.000	0.000	0.000
131	A	140	GLY	0	-0.015	-0.010	15.012	0.177	0.177	0.000	0.000	0.000	0.000
132	A	141	GLN	0	-0.024	-0.011	14.679	-0.976	-0.976	0.000	0.000	0.000	0.000
133	A	142	TRP	0	0.014	0.013	9.713	-1.602	-1.602	0.000	0.000	0.000	0.000
134	A	143	TYR	0	-0.006	-0.020	14.364	1.342	1.342	0.000	0.000	0.000	0.000
135	A	144	GLY	0	0.057	0.033	14.713	-1.012	-1.012	0.000	0.000	0.000	0.000
136	A	145	PRO	0	0.032	0.000	15.220	0.304	0.304	0.000	0.000	0.000	0.000
137	A	146	ASN	0	0.110	0.046	17.385	0.533	0.533	0.000	0.000	0.000	0.000
138	A	147	THR	0	-0.025	0.002	18.943	0.240	0.240	0.000	0.000	0.000	0.000
139	A	148	VAL	0	0.016	0.005	16.140	0.365	0.365	0.000	0.000	0.000	0.000
140	A	149	ALA	0	0.033	0.026	19.088	0.339	0.339	0.000	0.000	0.000	0.000
141	A	150	GLN	0	0.006	-0.014	21.791	0.746	0.746	0.000	0.000	0.000	0.000
142	A	151	VAL	0	-0.047	-0.006	21.331	0.432	0.432	0.000	0.000	0.000	0.000
143	A	152	LEU	0	-0.001	-0.002	19.164	0.365	0.365	0.000	0.000	0.000	0.000
144	A	153	LYS	1	0.889	0.945	23.382	10.570	10.570	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.854	0.912	26.467	11.625	11.625	0.000	0.000	0.000	0.000
146	A	155	LEU	0	-0.038	-0.007	22.691	0.260	0.260	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.005	-0.008	26.788	0.270	0.270	0.000	0.000	0.000	0.000
148	A	157	VAL	0	-0.050	-0.013	28.355	0.329	0.329	0.000	0.000	0.000	0.000
149	A	158	PHE	0	0.000	0.001	29.444	0.345	0.345	0.000	0.000	0.000	0.000
150	A	159	ASP	-1	-0.741	-0.807	28.273	-10.622	-10.622	0.000	0.000	0.000	0.000
151	A	160	THR	0	0.009	-0.003	30.705	0.172	0.172	0.000	0.000	0.000	0.000
152	A	161	TRP	0	0.002	0.014	27.975	0.187	0.187	0.000	0.000	0.000	0.000
153	A	162	SER	0	-0.046	-0.057	28.848	0.110	0.110	0.000	0.000	0.000	0.000
154	A	163	SER	0	-0.073	-0.051	31.634	0.239	0.239	0.000	0.000	0.000	0.000
155	A	164	LEU	0	0.021	0.017	27.527	0.184	0.184	0.000	0.000	0.000	0.000
156	A	165	ALA	0	0.003	0.024	31.664	0.203	0.203	0.000	0.000	0.000	0.000
157	A	166	VAL	0	0.017	0.000	26.136	-0.277	-0.277	0.000	0.000	0.000	0.000
158	A	167	HIS	0	0.030	0.015	28.956	0.154	0.154	0.000	0.000	0.000	0.000
159	A	168	ILE	0	-0.026	-0.018	24.884	-0.397	-0.397	0.000	0.000	0.000	0.000
160	A	169	ALA	0	-0.014	0.001	27.442	0.244	0.244	0.000	0.000	0.000	0.000
161	A	170	MET	0	-0.028	-0.009	25.253	-0.508	-0.508	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.847	-0.927	28.494	-8.948	-8.948	0.000	0.000	0.000	0.000
163	A	172	ASN	0	-0.004	0.014	26.924	0.169	0.169	0.000	0.000	0.000	0.000
164	A	173	THR	0	0.023	0.018	29.327	0.221	0.221	0.000	0.000	0.000	0.000
165	A	174	VAL	0	-0.046	-0.024	30.169	-0.092	-0.092	0.000	0.000	0.000	0.000
166	A	175	VAL	0	0.017	0.021	32.765	0.243	0.243	0.000	0.000	0.000	0.000
167	A	176	MET	0	-0.025	-0.022	36.249	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.926	-0.971	37.842	-7.187	-7.187	0.000	0.000	0.000	0.000
169	A	178	GLU	-1	-0.854	-0.928	35.594	-8.464	-8.464	0.000	0.000	0.000	0.000
170	A	179	ILE	0	-0.014	0.004	32.350	-0.114	-0.114	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.850	0.893	35.930	7.394	7.394	0.000	0.000	0.000	0.000
172	A	181	ARG	1	0.822	0.905	36.984	8.129	8.129	0.000	0.000	0.000	0.000
173	A	182	LEU	0	-0.060	-0.013	32.300	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	183	CYS	0	-0.043	-0.020	34.980	-0.193	-0.193	0.000	0.000	0.000	0.000
175	A	184	ARG	1	0.804	0.885	37.171	7.303	7.303	0.000	0.000	0.000	0.000
176	A	185	THR	0	-0.028	-0.031	40.135	0.061	0.061	0.000	0.000	0.000	0.000
177	A	186	SER	0	-0.050	-0.024	42.383	0.159	0.159	0.000	0.000	0.000	0.000
178	A	187	VAL	0	0.003	-0.002	45.430	-0.098	-0.098	0.000	0.000	0.000	0.000
179	A	188	PRO	0	-0.032	-0.018	45.081	0.022	0.022	0.000	0.000	0.000	0.000
180	A	189	CYS	0	-0.060	-0.034	47.547	0.112	0.112	0.000	0.000	0.000	0.000
181	A	190	ALA	-1	-0.890	-0.924	49.881	-6.305	-6.305	0.000	0.000	0.000	0.000
182	A	216	PRO	1	0.846	0.903	39.796	7.634	7.634	0.000	0.000	0.000	0.000
183	A	217	SER	0	0.081	0.017	38.540	-0.069	-0.069	0.000	0.000	0.000	0.000
184	A	218	PRO	0	0.033	0.042	41.292	-0.063	-0.063	0.000	0.000	0.000	0.000
185	A	219	TRP	0	0.045	0.031	34.820	0.171	0.171	0.000	0.000	0.000	0.000
186	A	220	ARG	1	0.887	0.951	33.835	8.874	8.874	0.000	0.000	0.000	0.000
187	A	221	PRO	0	-0.058	-0.028	32.031	-0.117	-0.117	0.000	0.000	0.000	0.000
188	A	222	LEU	0	0.031	0.022	30.208	-0.193	-0.193	0.000	0.000	0.000	0.000
189	A	223	VAL	0	-0.033	-0.015	24.424	-0.205	-0.205	0.000	0.000	0.000	0.000
190	A	224	LEU	0	-0.010	-0.001	27.279	0.181	0.181	0.000	0.000	0.000	0.000
191	A	225	LEU	0	-0.018	-0.011	21.564	-0.434	-0.434	0.000	0.000	0.000	0.000
192	A	226	ILE	0	0.036	0.015	23.466	0.456	0.456	0.000	0.000	0.000	0.000
193	A	227	PRO	0	-0.057	-0.036	21.404	-0.560	-0.560	0.000	0.000	0.000	0.000
194	A	228	LEU	0	0.022	0.007	21.081	0.568	0.568	0.000	0.000	0.000	0.000
195	A	229	ARG	1	0.845	0.912	18.132	13.989	13.989	0.000	0.000	0.000	0.000
196	A	230	LEU	0	-0.016	-0.009	19.713	0.462	0.462	0.000	0.000	0.000	0.000
197	A	231	GLY	0	0.123	0.059	22.154	0.178	0.178	0.000	0.000	0.000	0.000
198	A	232	LEU	0	0.037	0.027	21.892	-0.457	-0.457	0.000	0.000	0.000	0.000
199	A	233	THR	0	-0.062	-0.060	18.238	-0.299	-0.299	0.000	0.000	0.000	0.000
200	A	234	ASP	-1	-0.861	-0.902	17.177	-16.071	-16.071	0.000	0.000	0.000	0.000
201	A	235	ILE	0	-0.093	-0.042	18.048	0.527	0.527	0.000	0.000	0.000	0.000
202	A	236	ASN	0	0.033	0.015	20.140	0.222	0.222	0.000	0.000	0.000	0.000
203	A	237	GLU	-1	-0.889	-0.968	22.746	-12.523	-12.523	0.000	0.000	0.000	0.000
204	A	238	ALA	0	-0.016	0.007	24.665	0.152	0.152	0.000	0.000	0.000	0.000
205	A	239	TYR	0	-0.005	-0.018	23.616	0.205	0.205	0.000	0.000	0.000	0.000
206	A	240	VAL	0	0.007	0.015	21.693	-0.273	-0.273	0.000	0.000	0.000	0.000
207	A	241	GLU	-1	-0.793	-0.898	23.575	-11.387	-11.387	0.000	0.000	0.000	0.000
208	A	242	THR	0	-0.033	-0.029	25.926	0.105	0.105	0.000	0.000	0.000	0.000
209	A	243	LEU	0	0.012	0.011	18.209	-0.084	-0.084	0.000	0.000	0.000	0.000
210	A	244	LYS	1	0.796	0.891	22.402	11.835	11.835	0.000	0.000	0.000	0.000
211	A	245	HIS	0	0.024	-0.026	23.448	0.233	0.233	0.000	0.000	0.000	0.000
212	A	246	CYS	0	-0.063	-0.014	22.715	0.274	0.274	0.000	0.000	0.000	0.000
213	A	247	PHE	0	-0.051	-0.005	17.603	-0.318	-0.318	0.000	0.000	0.000	0.000
214	A	248	MET	0	-0.041	0.030	23.202	-0.054	-0.054	0.000	0.000	0.000	0.000
215	A	249	MET	0	0.009	0.030	26.834	0.380	0.380	0.000	0.000	0.000	0.000
216	A	250	PRO	0	0.032	0.025	27.558	-0.425	-0.425	0.000	0.000	0.000	0.000
217	A	251	GLN	0	0.015	-0.013	28.451	-0.493	-0.493	0.000	0.000	0.000	0.000
218	A	252	SER	0	-0.029	-0.035	23.436	-0.132	-0.132	0.000	0.000	0.000	0.000
219	A	253	LEU	0	-0.058	-0.021	21.425	-0.104	-0.104	0.000	0.000	0.000	0.000
220	A	254	GLY	0	0.054	0.043	18.736	-0.776	-0.776	0.000	0.000	0.000	0.000
221	A	255	VAL	0	0.012	0.002	16.117	0.591	0.591	0.000	0.000	0.000	0.000
222	A	256	ILE	0	-0.044	-0.008	13.945	-1.313	-1.313	0.000	0.000	0.000	0.000
223	A	257	GLY	0	0.058	0.021	12.525	1.279	1.279	0.000	0.000	0.000	0.000
224	A	258	GLY	0	0.018	-0.001	10.344	-2.464	-2.464	0.000	0.000	0.000	0.000
225	A	259	LYS	1	0.921	0.969	8.764	23.341	23.341	0.000	0.000	0.000	0.000
226	A	260	PRO	0	0.027	0.001	9.081	-1.940	-1.940	0.000	0.000	0.000	0.000
227	A	261	ASN	0	-0.091	-0.072	5.860	0.870	0.870	0.000	0.000	0.000	0.000
231	A	265	TYR	0	-0.001	-0.024	9.117	1.838	1.838	0.000	0.000	0.000	0.000
232	A	266	PHE	0	0.054	0.014	11.209	-0.818	-0.818	0.000	0.000	0.000	0.000
233	A	267	ILE	0	-0.004	-0.018	14.302	1.059	1.059	0.000	0.000	0.000	0.000
234	A	268	GLY	0	0.054	0.002	16.992	1.091	1.091	0.000	0.000	0.000	0.000
235	A	269	TYR	0	-0.053	-0.037	17.707	-0.724	-0.724	0.000	0.000	0.000	0.000
236	A	270	VAL	0	0.026	0.012	19.035	0.506	0.506	0.000	0.000	0.000	0.000
237	A	271	GLY	0	0.062	0.051	20.571	-0.432	-0.432	0.000	0.000	0.000	0.000
238	A	272	GLU	-1	-0.817	-0.908	20.760	-12.831	-12.831	0.000	0.000	0.000	0.000
239	A	273	GLU	-1	-0.858	-0.907	15.274	-19.154	-19.154	0.000	0.000	0.000	0.000
240	A	274	LEU	0	-0.016	-0.009	14.386	0.649	0.649	0.000	0.000	0.000	0.000
241	A	275	ILE	0	-0.004	-0.006	14.095	-1.417	-1.417	0.000	0.000	0.000	0.000
242	A	276	TYR	0	-0.066	-0.045	6.362	0.912	0.912	0.000	0.000	0.000	0.000
243	A	277	LEU	0	0.006	0.003	10.908	-0.903	-0.903	0.000	0.000	0.000	0.000
245	A	279	PRO	0	0.048	0.036	6.162	0.029	0.029	0.000	0.000	0.000	0.000
249	A	283	GLN	0	-0.026	-0.018	7.666	2.824	2.824	0.000	0.000	0.000	0.000
250	A	284	PRO	0	-0.014	-0.028	10.888	0.171	0.171	0.000	0.000	0.000	0.000
251	A	285	ALA	0	0.009	0.009	14.375	-0.311	-0.311	0.000	0.000	0.000	0.000
252	A	286	VAL	0	-0.006	0.010	16.576	0.265	0.265	0.000	0.000	0.000	0.000
253	A	287	GLU	-1	-0.917	-0.959	19.336	-13.993	-13.993	0.000	0.000	0.000	0.000
254	A	288	PRO	0	-0.083	-0.050	22.869	0.147	0.147	0.000	0.000	0.000	0.000
255	A	289	THR	0	0.011	-0.012	24.893	0.095	0.095	0.000	0.000	0.000	0.000
256	A	290	ASP	-1	-0.895	-0.920	27.407	-9.858	-9.858	0.000	0.000	0.000	0.000
257	A	291	GLY	0	-0.052	-0.032	30.744	0.192	0.192	0.000	0.000	0.000	0.000
258	A	292	CYS	0	-0.109	-0.052	30.731	-0.205	-0.205	0.000	0.000	0.000	0.000
259	A	293	PHE	0	-0.014	-0.015	25.709	-0.295	-0.295	0.000	0.000	0.000	0.000
260	A	294	ILE	0	0.021	0.015	22.109	-0.034	-0.034	0.000	0.000	0.000	0.000
261	A	295	PRO	0	-0.004	0.007	21.678	0.087	0.087	0.000	0.000	0.000	0.000
262	A	296	ASP	-1	-0.709	-0.838	20.021	-14.263	-14.263	0.000	0.000	0.000	0.000
263	A	297	GLU	-1	-0.843	-0.915	17.638	-16.797	-16.797	0.000	0.000	0.000	0.000
264	A	298	SER	0	-0.008	-0.010	14.296	-0.877	-0.877	0.000	0.000	0.000	0.000
265	A	299	PHE	0	-0.042	-0.013	13.963	-1.651	-1.651	0.000	0.000	0.000	0.000
266	A	300	HIS	1	0.826	0.920	16.099	16.280	16.280	0.000	0.000	0.000	0.000
267	A	301	CYS	0	-0.030	-0.011	12.466	-1.320	-1.320	0.000	0.000	0.000	0.000
268	A	302	GLN	0	0.051	0.011	14.229	1.473	1.473	0.000	0.000	0.000	0.000
269	A	303	HIS	1	0.829	0.927	9.380	28.813	28.813	0.000	0.000	0.000	0.000
270	A	304	PRO	0	0.079	0.032	13.509	0.159	0.159	0.000	0.000	0.000	0.000
271	A	305	PRO	0	0.023	0.016	12.860	-2.077	-2.077	0.000	0.000	0.000	0.000
272	A	306	CYS	0	-0.024	0.006	8.950	-0.946	-0.946	0.000	0.000	0.000	0.000
273	A	307	ARG	1	0.873	0.924	11.258	19.893	19.893	0.000	0.000	0.000	0.000
274	A	308	MET	0	0.005	0.016	10.404	-3.021	-3.021	0.000	0.000	0.000	0.000
275	A	309	SER	0	0.086	0.043	12.781	0.901	0.901	0.000	0.000	0.000	0.000
276	A	310	ILE	0	-0.039	-0.020	14.962	-0.834	-0.834	0.000	0.000	0.000	0.000
277	A	311	ALA	0	0.055	0.021	16.872	-0.264	-0.264	0.000	0.000	0.000	0.000
278	A	312	GLU	-1	-0.924	-0.955	12.048	-19.943	-19.943	0.000	0.000	0.000	0.000
279	A	313	LEU	0	-0.113	-0.050	12.561	-1.718	-1.718	0.000	0.000	0.000	0.000
280	A	314	ASP	-1	-0.858	-0.938	12.433	-18.816	-18.816	0.000	0.000	0.000	0.000
281	A	315	PRO	0	0.038	0.043	14.351	0.104	0.104	0.000	0.000	0.000	0.000
282	A	316	SER	0	-0.056	-0.015	15.695	1.209	1.209	0.000	0.000	0.000	0.000
283	A	317	ILE	0	0.011	-0.012	15.378	-1.377	-1.377	0.000	0.000	0.000	0.000
284	A	318	ALA	0	-0.016	-0.018	17.257	0.822	0.822	0.000	0.000	0.000	0.000
285	A	319	VAL	0	0.019	0.029	18.541	-0.751	-0.751	0.000	0.000	0.000	0.000
286	A	320	GLY	0	0.010	-0.001	21.005	0.365	0.365	0.000	0.000	0.000	0.000
287	A	321	PHE	0	0.025	0.003	22.623	-0.041	-0.041	0.000	0.000	0.000	0.000
288	A	322	PHE	0	0.003	-0.020	25.896	0.112	0.112	0.000	0.000	0.000	0.000
289	A	323	CYS	0	-0.009	0.010	27.995	0.192	0.192	0.000	0.000	0.000	0.000
290	A	324	LYS	1	0.908	0.964	31.840	9.501	9.501	0.000	0.000	0.000	0.000
291	A	325	THR	0	-0.032	-0.043	33.521	0.248	0.248	0.000	0.000	0.000	0.000
292	A	326	GLU	-1	-0.750	-0.851	36.123	-7.648	-7.648	0.000	0.000	0.000	0.000
293	A	327	ASP	-1	-0.855	-0.930	38.286	-7.583	-7.583	0.000	0.000	0.000	0.000
294	A	328	ASP	-1	-0.858	-0.908	33.294	-9.096	-9.096	0.000	0.000	0.000	0.000
295	A	329	PHE	0	0.047	-0.002	33.086	-0.228	-0.228	0.000	0.000	0.000	0.000
296	A	330	ASN	0	0.010	0.011	35.174	-0.057	-0.057	0.000	0.000	0.000	0.000
297	A	331	ASP	-1	-0.809	-0.899	34.578	-8.821	-8.821	0.000	0.000	0.000	0.000
298	A	332	TRP	0	0.026	0.012	28.382	0.097	0.097	0.000	0.000	0.000	0.000
299	A	333	CYS	0	-0.042	-0.029	33.400	-0.058	-0.058	0.000	0.000	0.000	0.000
300	A	334	GLN	0	-0.076	-0.040	35.689	0.215	0.215	0.000	0.000	0.000	0.000
301	A	335	GLN	0	-0.042	-0.032	32.218	-0.198	-0.198	0.000	0.000	0.000	0.000
302	A	336	VAL	0	0.055	0.020	30.566	-0.056	-0.056	0.000	0.000	0.000	0.000
303	A	337	LYS	1	0.910	0.961	33.059	7.871	7.871	0.000	0.000	0.000	0.000
304	A	338	LYS	1	0.923	0.964	35.335	8.348	8.348	0.000	0.000	0.000	0.000
305	A	339	LEU	0	0.025	0.016	29.168	-0.033	-0.033	0.000	0.000	0.000	0.000
306	A	340	SER	0	-0.056	-0.020	33.260	-0.090	-0.090	0.000	0.000	0.000	0.000
307	A	341	LEU	0	-0.062	-0.030	35.372	0.311	0.311	0.000	0.000	0.000	0.000
308	A	342	LEU	0	-0.002	-0.001	33.856	-0.174	-0.174	0.000	0.000	0.000	0.000
309	A	343	GLY	0	-0.003	-0.006	35.050	0.087	0.087	0.000	0.000	0.000	0.000
310	A	344	GLY	0	0.068	0.023	30.813	-0.048	-0.048	0.000	0.000	0.000	0.000
311	A	345	ALA	0	-0.057	-0.008	29.782	-0.125	-0.125	0.000	0.000	0.000	0.000
312	A	346	LEU	0	-0.002	0.016	28.697	0.311	0.311	0.000	0.000	0.000	0.000
313	A	347	PRO	0	0.024	0.018	29.494	-0.420	-0.420	0.000	0.000	0.000	0.000
314	A	348	MET	0	0.027	0.004	23.048	-0.129	-0.129	0.000	0.000	0.000	0.000
315	A	349	PHE	0	-0.010	-0.014	25.913	-0.268	-0.268	0.000	0.000	0.000	0.000
316	A	350	GLU	-1	-0.865	-0.925	29.559	-9.119	-9.119	0.000	0.000	0.000	0.000
317	A	351	LEU	0	-0.077	-0.036	32.955	-0.129	-0.129	0.000	0.000	0.000	0.000
318	A	352	VAL	0	0.022	0.013	35.206	0.248	0.248	0.000	0.000	0.000	0.000
319	A	353	GLU	-1	-0.794	-0.874	38.268	-7.479	-7.479	0.000	0.000	0.000	0.000
320	A	354	GLN	0	-0.012	-0.012	40.379	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	355	GLN	0	0.105	0.044	36.627	0.153	0.153	0.000	0.000	0.000	0.000
322	A	356	PRO	0	-0.021	-0.007	40.657	0.076	0.076	0.000	0.000	0.000	0.000
323	A	357	SER	0	-0.029	-0.015	39.814	0.002	0.002	0.000	0.000	0.000	0.000
324	A	358	HIS	0	-0.050	-0.026	41.524	0.045	0.045	0.000	0.000	0.000	0.000
325	A	359	LEU	0	-0.004	0.002	40.516	0.082	0.082	0.000	0.000	0.000	0.000
326	A	360	ALA	0	0.020	0.003	37.015	0.042	0.042	0.000	0.000	0.000	0.000
327	A	361	CYS	0	-0.020	0.013	32.481	-0.053	-0.053	0.000	0.000	0.000	0.000
328	A	362	PRO	0	-0.073	-0.047	29.444	0.040	0.040	0.000	0.000	0.000	0.000
329	A	363	ASP	-1	-0.950	-0.960	27.814	-10.106	-10.106	0.000	0.000	0.000	0.000
330	A	364	VAL	0	0.070	0.012	29.045	0.033	0.033	0.000	0.000	0.000	0.000
331	A	365	LEU	0	-0.063	-0.040	23.176	-0.250	-0.250	0.000	0.000	0.000	0.000
332	A	366	ASN	0	-0.035	-0.020	27.119	0.058	0.058	0.000	0.000	0.000	0.000
333	A	367	LEU	0	0.003	0.011	24.364	-0.302	-0.302	0.000	0.000	0.000	0.000
334	A	368	SER	0	-0.062	-0.027	27.913	0.342	0.342	0.000	0.000	0.000	0.000
335	A	369	LEU	0	-0.006	0.006	27.694	-0.363	-0.363	0.000	0.000	0.000	0.000
336	A	370	ASP	-1	-0.861	-0.932	28.916	-9.905	-9.905	0.000	0.000	0.000	0.000
337	A	371	SER	0	-0.082	-0.028	30.980	0.082	0.082	0.000	0.000	0.000	0.000
338	A	372	SER	0	-0.090	-0.069	29.669	0.229	0.229	0.000	0.000	0.000	0.000
339	A	373	ASP	-2	-1.786	-1.893	25.782	-22.361	-22.361	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:THR)