FMO DATABASE

FMODB ID: 59KVZ

Calculation Name: 2D1I-A-Xray310

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	343
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5605822.71411
FMO2-HF: Nuclear repulsion	5468477.680379
FMO2-HF: Total energy	-137345.033731
FMO2-MP2: Total energy	-137737.071134

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:9:ACE )

Summations of interaction energy for fragment #1(A:9:ACE )

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.
-2.212	0.445	1.999	-2.432	-2.223	-0.01

Interaction energy analysis for fragmet #1(A:9:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.031

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	11	LEU	0	0.020	0.014	3.859	0.461	1.664	-0.003	-0.573	-0.627	-0.001
4	A	12	ARG	1	0.909	0.951	4.339	0.719	0.838	0.000	-0.016	-0.102	0.000
5	A	13	PHE	0	-0.062	-0.035	5.002	-0.111	-0.032	0.000	-0.024	-0.055	0.000
6	A	14	ALA	0	0.028	0.041	8.232	0.014	0.014	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.921	-0.951	9.849	-0.266	-0.266	0.000	0.000	0.000	0.000
8	A	16	PHE	0	-0.078	-0.053	9.616	0.021	0.021	0.000	0.000	0.000	0.000
9	A	17	GLU	-1	-0.876	-0.936	15.227	-0.173	-0.173	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.928	-0.978	18.944	-0.057	-0.057	0.000	0.000	0.000	0.000
11	A	19	PHE	0	-0.074	-0.057	21.492	0.003	0.003	0.000	0.000	0.000	0.000
12	A	20	PRO	0	0.057	0.084	23.487	0.003	0.003	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.916	-0.999	26.124	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	22	THR	0	-0.033	-0.023	28.673	0.003	0.003	0.000	0.000	0.000	0.000
15	A	23	SER	0	-0.001	-0.020	30.916	0.002	0.002	0.000	0.000	0.000	0.000
16	A	24	GLU	-1	-0.941	-0.970	28.888	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	25	PRO	0	-0.056	-0.031	29.645	0.001	0.001	0.000	0.000	0.000	0.000
18	A	26	VAL	0	0.042	0.035	24.404	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	27	TRP	0	0.009	0.007	25.970	0.010	0.010	0.000	0.000	0.000	0.000
20	A	28	ILE	0	-0.008	-0.009	21.997	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	29	LEU	0	-0.088	-0.045	21.327	0.008	0.008	0.000	0.000	0.000	0.000
22	A	30	GLY	0	0.046	0.025	25.146	0.005	0.005	0.000	0.000	0.000	0.000
23	A	31	ARG	1	0.776	0.891	24.963	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	32	LYS	1	0.945	0.984	28.269	0.015	0.015	0.000	0.000	0.000	0.000
25	A	33	TYR	0	0.012	-0.018	26.505	0.005	0.005	0.000	0.000	0.000	0.000
26	A	34	SER	0	-0.011	-0.009	30.265	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	35	ILE	0	0.040	0.012	25.534	0.002	0.002	0.000	0.000	0.000	0.000
28	A	36	PHE	0	-0.017	0.000	29.356	0.001	0.001	0.000	0.000	0.000	0.000
29	A	37	THR	0	-0.029	-0.028	32.574	0.001	0.001	0.000	0.000	0.000	0.000
30	A	38	GLU	-1	-0.894	-0.934	30.633	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	39	LYS	1	0.947	0.979	24.032	0.042	0.042	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.877	-0.951	26.233	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	41	GLU	-1	-0.899	-0.956	26.609	0.007	0.007	0.000	0.000	0.000	0.000
34	A	42	ILE	0	-0.002	0.010	23.168	0.005	0.005	0.000	0.000	0.000	0.000
35	A	43	LEU	0	-0.027	-0.020	21.178	0.004	0.004	0.000	0.000	0.000	0.000
36	A	44	SER	0	0.011	0.009	21.866	0.014	0.014	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.768	-0.839	23.368	0.038	0.038	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.013	-0.004	17.748	0.011	0.011	0.000	0.000	0.000	0.000
39	A	47	ALA	0	0.001	0.014	18.529	0.016	0.016	0.000	0.000	0.000	0.000
40	A	48	SER	0	-0.028	-0.020	19.614	0.022	0.022	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.743	0.871	18.214	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	50	LEU	0	-0.015	0.000	18.023	0.011	0.011	0.000	0.000	0.000	0.000
43	A	51	TRP	0	-0.024	-0.032	9.103	0.014	0.014	0.000	0.000	0.000	0.000
44	A	52	PHE	0	0.014	-0.032	12.297	0.026	0.026	0.000	0.000	0.000	0.000
45	A	53	THR	0	0.004	0.001	7.216	-0.090	-0.090	0.000	0.000	0.000	0.000
46	A	54	TYR	0	-0.020	0.000	2.368	-0.459	-0.365	0.754	-0.457	-0.391	-0.001
47	A	55	ARG	1	0.871	0.953	7.390	-0.575	-0.575	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.955	0.963	9.188	-0.585	-0.585	0.000	0.000	0.000	0.000
49	A	57	ASN	0	-0.036	-0.022	11.607	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	58	PHE	0	0.047	0.050	12.140	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	59	PRO	0	-0.037	-0.034	16.896	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	60	ALA	0	0.071	0.051	18.513	0.018	0.018	0.000	0.000	0.000	0.000
53	A	61	ILE	0	-0.002	0.003	15.712	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	62	GLY	0	0.022	0.008	19.824	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	63	GLY	0	-0.085	-0.035	22.801	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	64	THR	0	-0.001	-0.012	22.545	0.002	0.002	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.016	0.028	19.167	0.001	0.001	0.000	0.000	0.000	0.000
58	A	66	PRO	0	0.006	-0.008	13.581	0.007	0.007	0.000	0.000	0.000	0.000
59	A	67	THR	0	0.039	0.024	14.733	0.004	0.004	0.000	0.000	0.000	0.000
60	A	68	SER	0	-0.018	-0.025	9.398	0.113	0.113	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.689	-0.843	9.509	0.857	0.857	0.000	0.000	0.000	0.000
62	A	70	THR	0	-0.002	0.006	3.838	0.139	0.234	0.003	-0.034	-0.064	0.000
63	A	71	GLY	0	-0.003	0.008	5.222	-0.366	-0.366	0.000	0.000	0.000	0.000
64	A	72	TRP	0	0.004	0.005	6.272	-0.302	-0.302	0.000	0.000	0.000	0.000
65	A	73	GLY	0	0.017	0.014	8.834	-0.111	-0.111	0.000	0.000	0.000	0.000
66	A	74	CYS	0	-0.023	0.024	6.625	-0.090	-0.090	0.000	0.000	0.000	0.000
67	A	75	MET	0	0.059	0.031	8.591	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	76	LEU	0	-0.010	-0.005	12.036	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	77	ARG	1	0.745	0.844	8.927	-0.629	-0.629	0.000	0.000	0.000	0.000
70	A	78	CYS	0	-0.023	0.009	10.694	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.021	0.006	13.265	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.014	-0.015	14.006	0.034	0.034	0.000	0.000	0.000	0.000
73	A	81	MET	0	-0.044	0.025	11.188	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	82	ILE	0	0.011	0.019	16.381	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	83	PHE	0	0.022	-0.004	19.142	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	84	ALA	0	0.021	0.011	18.974	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	85	GLN	0	0.042	0.039	20.502	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	86	ALA	0	0.020	0.006	22.197	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	87	LEU	0	-0.007	-0.008	23.591	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.007	0.010	22.790	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	89	CYS	0	-0.040	0.003	25.806	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	90	ARG	1	0.846	0.913	28.250	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	91	HIS	1	0.756	0.862	27.962	-0.081	-0.081	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.047	-0.017	26.220	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	93	GLY	0	0.014	0.013	29.552	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	94	ARG	1	0.905	0.925	25.808	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.856	-0.926	28.635	0.024	0.024	0.000	0.000	0.000	0.000
88	A	96	TRP	0	-0.095	-0.029	23.294	0.001	0.001	0.000	0.000	0.000	0.000
89	A	97	ARG	1	0.872	0.928	26.160	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	98	TRP	0	-0.062	-0.021	20.809	0.001	0.001	0.000	0.000	0.000	0.000
91	A	99	THR	0	-0.020	-0.019	25.058	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	100	GLN	0	0.054	0.024	22.519	0.005	0.005	0.000	0.000	0.000	0.000
93	A	101	ARG	1	0.935	0.951	25.914	-0.054	-0.054	0.000	0.000	0.000	0.000
94	A	102	LYS	1	0.972	1.003	28.722	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.936	0.973	29.229	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	104	GLN	0	0.050	0.036	26.158	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.020	0.000	29.401	0.000	0.000	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.780	-0.902	29.714	0.078	0.078	0.000	0.000	0.000	0.000
99	A	107	SER	0	-0.038	-0.034	29.846	0.005	0.005	0.000	0.000	0.000	0.000
100	A	108	TYR	0	-0.029	-0.042	22.103	0.006	0.006	0.000	0.000	0.000	0.000
101	A	109	PHE	0	0.066	0.028	25.115	0.008	0.008	0.000	0.000	0.000	0.000
102	A	110	SER	0	-0.007	0.009	25.329	0.010	0.010	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.024	-0.016	22.763	0.005	0.005	0.000	0.000	0.000	0.000
104	A	112	LEU	0	0.000	0.010	18.770	0.009	0.009	0.000	0.000	0.000	0.000
105	A	113	ASN	0	0.053	0.012	21.005	0.031	0.031	0.000	0.000	0.000	0.000
106	A	114	ALA	0	-0.040	-0.002	22.580	0.011	0.011	0.000	0.000	0.000	0.000
107	A	115	PHE	0	-0.022	-0.018	17.507	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	116	ILE	0	0.016	0.034	17.302	0.043	0.043	0.000	0.000	0.000	0.000
109	A	117	ASP	-1	-0.814	-0.918	14.319	0.444	0.444	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.974	0.958	17.405	-0.184	-0.184	0.000	0.000	0.000	0.000
111	A	119	LYS	1	0.935	0.962	20.886	-0.161	-0.161	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.899	-0.937	23.042	0.147	0.147	0.000	0.000	0.000	0.000
113	A	121	SER	0	-0.001	0.023	21.572	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	122	TYR	0	-0.009	-0.019	22.963	0.007	0.007	0.000	0.000	0.000	0.000
115	A	123	TYR	0	-0.014	-0.028	20.276	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	124	SER	0	0.040	0.040	18.260	0.027	0.027	0.000	0.000	0.000	0.000
117	A	125	ILE	0	0.000	-0.005	12.372	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	126	HIS	0	-0.071	-0.057	16.094	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	127	GLN	0	-0.019	-0.020	19.016	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	128	ILE	0	0.002	0.004	16.701	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	129	ALA	0	-0.013	-0.009	16.533	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	130	GLN	0	0.000	-0.012	18.381	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	131	MET	0	-0.013	0.004	22.016	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	132	GLY	0	0.002	-0.015	20.643	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	133	VAL	0	0.013	0.020	21.511	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	134	GLY	0	-0.043	-0.014	23.546	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	135	GLU	-1	-0.930	-0.974	22.997	0.058	0.058	0.000	0.000	0.000	0.000
128	A	136	GLY	0	-0.035	-0.007	24.778	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	137	LYS	1	0.843	0.934	19.045	-0.059	-0.059	0.000	0.000	0.000	0.000
130	A	138	SER	0	0.027	0.009	19.687	0.007	0.007	0.000	0.000	0.000	0.000
131	A	139	ILE	0	0.045	0.020	16.225	0.009	0.009	0.000	0.000	0.000	0.000
132	A	140	GLY	0	-0.004	-0.005	13.622	0.000	0.000	0.000	0.000	0.000	0.000
133	A	141	GLN	0	-0.014	-0.012	14.008	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	142	TRP	0	0.020	0.017	11.141	0.030	0.030	0.000	0.000	0.000	0.000
135	A	143	TYR	0	0.000	0.004	14.616	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	144	GLY	0	0.054	0.031	15.462	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	145	PRO	0	0.060	0.002	17.540	0.022	0.022	0.000	0.000	0.000	0.000
138	A	146	ASN	0	0.081	0.029	18.992	0.014	0.014	0.000	0.000	0.000	0.000
139	A	147	THR	0	0.018	0.021	19.707	0.001	0.001	0.000	0.000	0.000	0.000
140	A	148	VAL	0	-0.005	0.011	16.462	0.010	0.010	0.000	0.000	0.000	0.000
141	A	149	ALA	0	0.018	0.007	19.288	0.007	0.007	0.000	0.000	0.000	0.000
142	A	150	GLN	0	0.013	-0.007	22.309	0.005	0.005	0.000	0.000	0.000	0.000
143	A	151	VAL	0	-0.026	-0.003	20.536	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	LEU	0	-0.007	-0.006	19.421	0.003	0.003	0.000	0.000	0.000	0.000
145	A	153	LYS	1	0.907	0.966	23.056	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.896	0.944	26.302	-0.067	-0.067	0.000	0.000	0.000	0.000
147	A	155	LEU	0	-0.029	-0.013	21.385	0.000	0.000	0.000	0.000	0.000	0.000
148	A	156	ALA	0	0.012	0.007	25.824	0.000	0.000	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.047	-0.005	27.606	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.012	-0.009	28.561	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	159	ASP	-1	-0.783	-0.850	27.699	0.094	0.094	0.000	0.000	0.000	0.000
152	A	160	THR	0	0.011	-0.011	30.031	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	161	TRP	0	-0.010	0.016	27.403	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	162	SER	0	-0.065	-0.056	28.371	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	163	SER	0	-0.038	-0.015	31.141	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	164	LEU	0	0.023	0.011	27.291	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	165	ALA	0	0.000	0.013	31.427	0.001	0.001	0.000	0.000	0.000	0.000
158	A	166	VAL	0	0.003	0.001	26.207	0.000	0.000	0.000	0.000	0.000	0.000
159	A	167	HIS	0	0.026	0.002	29.489	0.002	0.002	0.000	0.000	0.000	0.000
160	A	168	ILE	0	-0.018	-0.009	26.034	0.000	0.000	0.000	0.000	0.000	0.000
161	A	169	ALA	0	-0.025	-0.002	28.725	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	170	MET	0	-0.025	-0.017	27.449	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	171	ASP	-1	-0.822	-0.921	30.920	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	172	ASN	0	0.002	0.019	29.985	0.000	0.000	0.000	0.000	0.000	0.000
165	A	173	THR	0	0.054	0.038	32.321	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.069	-0.035	32.484	0.004	0.004	0.000	0.000	0.000	0.000
167	A	175	VAL	0	0.021	0.022	35.120	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	176	MET	0	-0.017	-0.017	38.308	0.003	0.003	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.929	-0.964	39.856	0.016	0.016	0.000	0.000	0.000	0.000
170	A	178	GLU	-1	-0.964	-0.988	37.084	0.019	0.019	0.000	0.000	0.000	0.000
171	A	179	ILE	0	-0.022	0.004	34.173	0.003	0.003	0.000	0.000	0.000	0.000
172	A	180	ARG	1	0.828	0.880	37.427	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.933	0.971	38.204	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	182	LEU	0	-0.083	-0.029	32.960	0.002	0.002	0.000	0.000	0.000	0.000
175	A	183	CYS	0	-0.033	-0.013	35.838	0.004	0.004	0.000	0.000	0.000	0.000
176	A	184	ARG	1	0.804	0.875	37.966	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	185	THR	0	-0.040	-0.029	39.949	0.000	0.000	0.000	0.000	0.000	0.000
178	A	186	SER	0	-0.034	-0.014	42.466	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	187	VAL	0	0.000	-0.009	45.963	0.000	0.000	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.006	0.002	46.045	0.001	0.001	0.000	0.000	0.000	0.000
181	A	189	CYS	0	-0.039	-0.022	48.187	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	190	ALA	0	0.021	0.018	50.881	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	191	NME	0	0.017	0.018	51.268	0.000	0.000	0.000	0.000	0.000	0.000
184	A	215	ACE	0	0.024	0.001	43.191	0.000	0.000	0.000	0.000	0.000	0.000
185	A	216	PRO	0	-0.050	-0.025	39.370	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	217	SER	0	0.044	0.005	38.858	0.002	0.002	0.000	0.000	0.000	0.000
187	A	218	PRO	0	0.014	0.024	41.367	0.001	0.001	0.000	0.000	0.000	0.000
188	A	219	TRP	0	0.032	0.023	35.862	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	220	ARG	1	0.880	0.953	33.465	-0.048	-0.048	0.000	0.000	0.000	0.000
190	A	221	PRO	0	-0.047	-0.016	32.190	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	222	LEU	0	0.016	0.001	31.462	0.004	0.004	0.000	0.000	0.000	0.000
192	A	223	VAL	0	-0.040	-0.019	25.129	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	224	LEU	0	-0.007	0.006	28.387	0.001	0.001	0.000	0.000	0.000	0.000
194	A	225	LEU	0	-0.022	-0.024	22.745	0.001	0.001	0.000	0.000	0.000	0.000
195	A	226	ILE	0	0.047	0.021	25.727	0.001	0.001	0.000	0.000	0.000	0.000
196	A	227	PRO	0	-0.056	-0.028	23.965	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	228	LEU	0	0.005	0.001	23.981	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	229	ARG	1	0.850	0.908	21.759	0.062	0.062	0.000	0.000	0.000	0.000
199	A	230	LEU	0	-0.021	-0.015	24.258	0.002	0.002	0.000	0.000	0.000	0.000
200	A	231	GLY	0	0.120	0.054	26.005	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	232	LEU	0	0.027	0.025	25.642	0.003	0.003	0.000	0.000	0.000	0.000
202	A	233	THR	0	-0.041	-0.035	22.660	0.002	0.002	0.000	0.000	0.000	0.000
203	A	234	ASP	-1	-0.838	-0.907	21.680	-0.131	-0.131	0.000	0.000	0.000	0.000
204	A	235	ILE	0	-0.084	-0.030	23.303	0.014	0.014	0.000	0.000	0.000	0.000
205	A	236	ASN	0	0.053	0.017	24.877	0.000	0.000	0.000	0.000	0.000	0.000
206	A	237	GLU	-1	-0.867	-0.963	27.858	-0.079	-0.079	0.000	0.000	0.000	0.000
207	A	238	ALA	0	-0.010	0.009	29.640	0.003	0.003	0.000	0.000	0.000	0.000
208	A	239	TYR	0	-0.014	-0.024	28.074	0.005	0.005	0.000	0.000	0.000	0.000
209	A	240	VAL	0	0.008	0.024	26.311	0.004	0.004	0.000	0.000	0.000	0.000
210	A	241	GLU	-1	-0.849	-0.933	28.199	-0.043	-0.043	0.000	0.000	0.000	0.000
211	A	242	THR	0	-0.073	-0.094	30.393	0.005	0.005	0.000	0.000	0.000	0.000
212	A	243	LEU	0	-0.008	-0.008	22.621	0.006	0.006	0.000	0.000	0.000	0.000
213	A	244	LYS	1	0.877	0.935	26.366	0.063	0.063	0.000	0.000	0.000	0.000
214	A	245	HIS	0	0.021	-0.011	27.489	0.008	0.008	0.000	0.000	0.000	0.000
215	A	246	CYS	0	-0.024	0.017	26.524	0.007	0.007	0.000	0.000	0.000	0.000
216	A	247	PHE	0	-0.032	0.046	21.102	0.009	0.009	0.000	0.000	0.000	0.000
217	A	248	MET	0	-0.028	0.020	26.329	0.001	0.001	0.000	0.000	0.000	0.000
218	A	249	MET	0	-0.002	0.019	29.528	0.003	0.003	0.000	0.000	0.000	0.000
219	A	250	PRO	0	0.044	0.035	29.823	0.003	0.003	0.000	0.000	0.000	0.000
220	A	251	GLN	0	-0.027	-0.029	30.354	0.003	0.003	0.000	0.000	0.000	0.000
221	A	252	SER	0	-0.052	-0.084	25.857	0.004	0.004	0.000	0.000	0.000	0.000
222	A	253	LEU	0	-0.066	-0.031	22.939	0.004	0.004	0.000	0.000	0.000	0.000
223	A	254	GLY	0	0.051	0.046	21.033	0.008	0.008	0.000	0.000	0.000	0.000
224	A	255	VAL	0	0.009	0.007	19.075	0.004	0.004	0.000	0.000	0.000	0.000
225	A	256	ILE	0	-0.044	-0.008	15.993	0.002	0.002	0.000	0.000	0.000	0.000
226	A	257	GLY	0	0.052	0.011	15.183	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	258	GLY	0	0.039	0.021	13.179	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	259	LYS	1	0.927	0.980	12.603	0.255	0.255	0.000	0.000	0.000	0.000
229	A	260	PRO	0	0.047	-0.007	11.693	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	261	ASN	0	-0.087	-0.060	7.330	-0.095	-0.095	0.000	0.000	0.000	0.000
231	A	262	SER	0	0.042	0.026	6.926	-0.262	-0.262	0.000	0.000	0.000	0.000
232	A	263	ALA	0	-0.059	-0.024	8.732	0.028	0.028	0.000	0.000	0.000	0.000
233	A	264	HIS	1	0.893	0.931	8.949	0.314	0.314	0.000	0.000	0.000	0.000
234	A	265	TYR	0	-0.014	-0.037	11.959	0.022	0.022	0.000	0.000	0.000	0.000
235	A	266	PHE	0	0.046	0.007	14.731	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	267	ILE	0	-0.005	-0.015	17.330	0.017	0.017	0.000	0.000	0.000	0.000
237	A	268	GLY	0	0.037	-0.007	19.723	0.008	0.008	0.000	0.000	0.000	0.000
238	A	269	TYR	0	-0.055	-0.026	21.145	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	270	VAL	0	0.026	0.011	22.779	0.011	0.011	0.000	0.000	0.000	0.000
240	A	271	GLY	0	0.065	0.057	24.531	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	272	GLU	-1	-0.845	-0.917	25.474	-0.071	-0.071	0.000	0.000	0.000	0.000
242	A	273	GLU	-1	-0.862	-0.919	20.466	-0.161	-0.161	0.000	0.000	0.000	0.000
243	A	274	LEU	0	-0.013	-0.009	18.477	0.020	0.020	0.000	0.000	0.000	0.000
244	A	275	ILE	0	0.022	0.007	17.916	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	276	TYR	0	-0.053	-0.044	10.461	0.006	0.006	0.000	0.000	0.000	0.000
246	A	277	LEU	0	-0.011	-0.001	12.900	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	278	ASP	-1	-0.786	-0.902	6.529	-0.335	-0.335	0.000	0.000	0.000	0.000
248	A	279	PRO	0	0.027	0.021	7.096	0.082	0.082	0.000	0.000	0.000	0.000
249	A	280	HIS	0	-0.015	-0.021	2.489	0.402	0.659	0.544	-0.328	-0.473	-0.001
250	A	281	THR	0	0.006	-0.021	3.057	-0.522	0.197	0.701	-0.990	-0.430	-0.007
251	A	282	THR	0	0.000	-0.019	4.143	0.191	0.282	0.000	-0.010	-0.081	0.000
252	A	283	GLN	0	-0.038	-0.023	5.966	-0.465	-0.465	0.000	0.000	0.000	0.000
253	A	284	PRO	0	-0.034	-0.034	9.512	0.026	0.026	0.000	0.000	0.000	0.000
254	A	285	ALA	0	0.016	0.013	12.720	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	286	VAL	0	0.016	0.019	14.984	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	287	GLU	-1	-0.942	-0.977	17.957	0.237	0.237	0.000	0.000	0.000	0.000
257	A	288	PRO	0	-0.072	-0.046	21.189	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	289	THR	0	0.001	0.006	23.311	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	290	ASP	-1	-0.885	-0.901	26.232	0.111	0.111	0.000	0.000	0.000	0.000
260	A	291	GLY	0	-0.052	-0.033	29.470	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	292	CYS	0	-0.079	-0.049	29.544	0.006	0.006	0.000	0.000	0.000	0.000
262	A	293	PHE	0	-0.012	-0.014	25.265	0.006	0.006	0.000	0.000	0.000	0.000
263	A	294	ILE	0	0.037	0.020	21.390	0.005	0.005	0.000	0.000	0.000	0.000
264	A	295	PRO	0	-0.003	0.006	20.773	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	296	ASP	-1	-0.737	-0.846	19.590	0.157	0.157	0.000	0.000	0.000	0.000
266	A	297	GLU	-1	-0.899	-0.957	16.880	0.211	0.211	0.000	0.000	0.000	0.000
267	A	298	SER	0	-0.005	0.005	13.391	0.011	0.011	0.000	0.000	0.000	0.000
268	A	299	PHE	0	-0.034	-0.013	13.654	0.062	0.062	0.000	0.000	0.000	0.000
269	A	300	HIS	1	0.843	0.907	15.873	-0.160	-0.160	0.000	0.000	0.000	0.000
270	A	301	CYS	0	-0.031	0.000	13.312	0.008	0.008	0.000	0.000	0.000	0.000
271	A	302	GLN	0	0.053	0.000	14.883	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	303	HIS	1	0.828	0.924	10.852	0.029	0.029	0.000	0.000	0.000	0.000
273	A	304	PRO	0	0.073	0.029	14.944	0.013	0.013	0.000	0.000	0.000	0.000
274	A	305	PRO	0	0.012	0.017	15.152	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	306	CYS	0	0.002	0.011	10.730	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	307	ARG	1	0.900	0.951	14.435	0.169	0.169	0.000	0.000	0.000	0.000
277	A	308	MET	0	-0.053	-0.001	15.112	-0.055	-0.055	0.000	0.000	0.000	0.000
278	A	309	SER	0	0.083	0.046	17.245	0.030	0.030	0.000	0.000	0.000	0.000
279	A	310	ILE	0	-0.016	-0.015	19.667	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	311	ALA	0	0.045	0.018	21.758	0.002	0.002	0.000	0.000	0.000	0.000
281	A	312	GLU	-1	-0.913	-0.959	17.087	-0.233	-0.233	0.000	0.000	0.000	0.000
282	A	313	LEU	0	-0.129	-0.056	17.202	-0.020	-0.020	0.000	0.000	0.000	0.000
283	A	314	ASP	-1	-0.921	-0.980	16.452	-0.114	-0.114	0.000	0.000	0.000	0.000
284	A	315	PRO	0	0.037	0.041	18.408	0.014	0.014	0.000	0.000	0.000	0.000
285	A	316	SER	0	-0.052	-0.008	19.423	0.021	0.021	0.000	0.000	0.000	0.000
286	A	317	ILE	0	-0.014	-0.013	18.811	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	318	ALA	0	-0.005	-0.011	20.209	0.008	0.008	0.000	0.000	0.000	0.000
288	A	319	VAL	0	0.022	0.024	21.175	0.002	0.002	0.000	0.000	0.000	0.000
289	A	320	GLY	0	0.017	0.001	23.577	0.006	0.006	0.000	0.000	0.000	0.000
290	A	321	PHE	0	0.023	-0.001	24.744	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	322	PHE	0	-0.024	-0.026	27.446	0.006	0.006	0.000	0.000	0.000	0.000
292	A	323	CYS	0	-0.010	0.011	29.189	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	324	LYS	1	0.944	0.987	32.989	-0.041	-0.041	0.000	0.000	0.000	0.000
294	A	325	THR	0	0.008	-0.008	34.136	0.001	0.001	0.000	0.000	0.000	0.000
295	A	326	GLU	-1	-0.731	-0.838	37.481	0.019	0.019	0.000	0.000	0.000	0.000
296	A	327	ASP	-1	-0.882	-0.939	39.885	0.015	0.015	0.000	0.000	0.000	0.000
297	A	328	ASP	-1	-0.884	-0.939	35.050	0.023	0.023	0.000	0.000	0.000	0.000
298	A	329	PHE	0	0.003	-0.018	35.192	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	330	ASN	0	0.019	0.000	36.953	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	331	ASP	-1	-0.840	-0.916	37.121	0.006	0.006	0.000	0.000	0.000	0.000
301	A	332	TRP	0	0.021	0.003	31.051	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	333	CYS	0	-0.051	-0.030	35.796	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	334	GLN	0	-0.071	-0.040	38.109	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	335	GLN	0	-0.006	-0.020	35.252	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	336	VAL	0	0.013	0.020	33.742	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	337	LYS	1	0.932	0.967	36.265	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	338	LYS	1	0.947	0.975	38.579	0.008	0.008	0.000	0.000	0.000	0.000
308	A	339	LEU	0	0.041	0.013	32.484	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	340	SER	0	-0.070	-0.015	37.067	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	341	LEU	0	-0.059	-0.036	39.222	0.000	0.000	0.000	0.000	0.000	0.000
311	A	342	LEU	0	-0.024	-0.019	38.041	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	343	GLY	0	-0.017	0.002	39.165	0.000	0.000	0.000	0.000	0.000	0.000
313	A	344	GLY	0	0.086	0.005	35.473	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	345	ALA	0	-0.029	-0.002	34.249	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	346	LEU	0	0.000	0.030	32.939	0.001	0.001	0.000	0.000	0.000	0.000
316	A	347	PRO	0	0.038	0.075	33.365	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	348	MET	0	0.010	-0.002	26.543	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	349	PHE	0	-0.034	-0.021	29.564	0.002	0.002	0.000	0.000	0.000	0.000
319	A	350	GLU	-1	-0.881	-0.935	32.941	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	351	LEU	0	-0.060	-0.025	36.112	0.003	0.003	0.000	0.000	0.000	0.000
321	A	352	VAL	0	0.037	0.015	38.047	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	353	GLU	-1	-0.794	-0.882	40.735	0.013	0.013	0.000	0.000	0.000	0.000
323	A	354	GLN	0	0.001	-0.013	42.894	0.001	0.001	0.000	0.000	0.000	0.000
324	A	355	GLN	0	0.103	0.042	38.879	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	356	PRO	0	-0.003	0.004	43.044	0.002	0.002	0.000	0.000	0.000	0.000
326	A	357	SER	0	-0.022	-0.014	41.440	0.000	0.000	0.000	0.000	0.000	0.000
327	A	358	HIS	0	-0.044	-0.023	43.404	0.002	0.002	0.000	0.000	0.000	0.000
328	A	359	LEU	0	-0.016	-0.003	42.133	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	360	ALA	0	0.021	0.002	38.908	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	361	CYS	0	-0.025	0.024	34.262	0.000	0.000	0.000	0.000	0.000	0.000
331	A	362	PRO	0	-0.098	-0.053	30.852	0.000	0.000	0.000	0.000	0.000	0.000
332	A	363	ASP	-1	-0.901	-0.960	29.605	0.014	0.014	0.000	0.000	0.000	0.000
333	A	364	VAL	0	0.063	0.010	30.928	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	365	LEU	0	-0.074	-0.030	25.344	0.002	0.002	0.000	0.000	0.000	0.000
335	A	366	ASN	0	-0.054	-0.035	29.756	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	367	LEU	0	-0.019	-0.006	27.907	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	368	SER	0	-0.044	-0.015	31.445	0.002	0.002	0.000	0.000	0.000	0.000
338	A	369	LEU	0	-0.021	-0.011	31.578	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	370	ASP	-1	-0.836	-0.911	33.280	-0.050	-0.050	0.000	0.000	0.000	0.000
340	A	371	SER	0	-0.078	-0.014	35.330	0.000	0.000	0.000	0.000	0.000	0.000
341	A	372	SER	0	-0.048	-0.051	34.526	0.000	0.000	0.000	0.000	0.000	0.000
342	A	373	ASP	-1	-0.862	-0.917	30.931	-0.070	-0.070	0.000	0.000	0.000	0.000
343	A	374	NME	0	-0.072	-0.054	31.160	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ACE )