FMO DATABASE

FMODB ID: 14Y3Z

Calculation Name: 2D1I-A-Xray372

Preferred Name: Cysteine protease ATG4B

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2D1I

Chain ID: A

ChEMBL ID: CHEMBL1741221

UniProt ID: Q9Y4P1

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	339
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5592803.633442
FMO2-HF: Nuclear repulsion	5455798.029087
FMO2-HF: Total energy	-137005.604356
FMO2-MP2: Total energy	-137396.418143

3D Structure

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.
-16.467	-8.327	8.836	-7.283	-9.69	-0.028

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 : 0 / q_Mulliken : -0.011 / q_NPA : -0.025

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	0.917	0.953	3.377	-5.395	-3.101	0.021	-1.015	-1.300	0.003
4	A	13	PHE	0	-0.060	-0.037	2.587	-3.072	-0.954	4.241	-2.852	-3.507	-0.014
5	A	14	ALA	0	0.023	0.032	4.453	-0.689	-0.527	-0.001	-0.032	-0.129	0.000
6	A	15	GLU	-1	-0.934	-0.955	5.773	-0.309	-0.309	0.000	0.000	0.000	0.000
7	A	16	PHE	0	-0.064	-0.048	7.945	0.009	0.009	0.000	0.000	0.000	0.000
8	A	17	GLU	-1	-0.844	-0.934	11.811	-0.153	-0.153	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.910	-0.917	15.151	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	19	PHE	0	-0.023	-0.031	17.998	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	20	PRO	0	0.013	0.031	19.736	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	21	GLU	-1	-0.951	-0.980	23.049	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	22	THR	0	-0.025	-0.045	25.087	0.003	0.003	0.000	0.000	0.000	0.000
14	A	23	SER	0	-0.014	-0.015	27.528	0.007	0.007	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.897	-0.918	24.995	-0.152	-0.152	0.000	0.000	0.000	0.000
16	A	25	PRO	0	-0.063	-0.044	26.576	0.007	0.007	0.000	0.000	0.000	0.000
17	A	26	VAL	0	0.057	0.040	22.118	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	27	TRP	0	-0.012	-0.001	23.533	0.023	0.023	0.000	0.000	0.000	0.000
19	A	28	ILE	0	0.016	-0.007	20.713	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.070	-0.031	19.773	0.013	0.013	0.000	0.000	0.000	0.000
21	A	30	GLY	0	0.057	0.035	23.289	0.014	0.014	0.000	0.000	0.000	0.000
22	A	31	ARG	1	0.714	0.853	24.874	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	32	LYS	1	0.970	0.988	26.365	0.043	0.043	0.000	0.000	0.000	0.000
24	A	33	TYR	0	-0.019	-0.031	24.990	0.012	0.012	0.000	0.000	0.000	0.000
25	A	34	SER	0	-0.042	-0.030	27.985	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	35	ILE	0	0.036	0.004	22.836	0.010	0.010	0.000	0.000	0.000	0.000
27	A	36	PHE	0	0.001	0.005	26.625	0.005	0.005	0.000	0.000	0.000	0.000
28	A	37	THR	0	-0.077	-0.061	29.724	0.003	0.003	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.802	-0.864	28.713	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.872	0.924	21.940	0.007	0.007	0.000	0.000	0.000	0.000
31	A	40	ASP	-1	-0.885	-0.947	24.422	0.060	0.060	0.000	0.000	0.000	0.000
32	A	41	GLU	-1	-0.889	-0.952	25.304	0.051	0.051	0.000	0.000	0.000	0.000
33	A	42	ILE	0	-0.003	0.002	21.507	0.009	0.009	0.000	0.000	0.000	0.000
34	A	43	LEU	0	-0.012	-0.011	19.578	0.012	0.012	0.000	0.000	0.000	0.000
35	A	44	SER	0	-0.005	0.004	20.787	0.028	0.028	0.000	0.000	0.000	0.000
36	A	45	ASP	-1	-0.744	-0.827	22.369	0.076	0.076	0.000	0.000	0.000	0.000
37	A	46	VAL	0	0.013	0.000	16.096	0.015	0.015	0.000	0.000	0.000	0.000
38	A	47	ALA	0	-0.023	0.003	17.730	0.039	0.039	0.000	0.000	0.000	0.000
39	A	48	SER	0	-0.070	-0.064	18.982	0.029	0.029	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.749	0.869	17.758	-0.095	-0.095	0.000	0.000	0.000	0.000
41	A	50	LEU	0	0.006	0.007	18.157	0.029	0.029	0.000	0.000	0.000	0.000
42	A	51	TRP	0	-0.025	-0.032	8.576	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	52	PHE	0	0.006	-0.029	12.899	0.021	0.021	0.000	0.000	0.000	0.000
44	A	53	THR	0	-0.010	-0.006	8.049	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	54	TYR	0	-0.008	0.006	4.500	-0.359	-0.209	-0.001	-0.005	-0.144	0.000
46	A	55	ARG	1	0.850	0.943	8.782	-0.599	-0.599	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.924	0.965	11.400	-0.908	-0.908	0.000	0.000	0.000	0.000
48	A	57	ASN	0	-0.015	-0.008	13.657	0.051	0.051	0.000	0.000	0.000	0.000
49	A	58	PHE	0	0.049	0.058	13.847	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	59	PRO	0	0.003	-0.017	18.696	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.045	0.034	20.832	0.009	0.009	0.000	0.000	0.000	0.000
52	A	61	ILE	0	0.019	0.018	17.445	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.038	0.015	21.679	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	63	GLY	0	-0.076	-0.034	24.792	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	64	THR	0	-0.043	-0.029	24.871	0.001	0.001	0.000	0.000	0.000	0.000
56	A	65	GLY	0	0.024	0.031	21.291	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	66	PRO	0	-0.006	-0.017	15.768	0.018	0.018	0.000	0.000	0.000	0.000
58	A	67	THR	0	0.020	0.014	17.318	0.002	0.002	0.000	0.000	0.000	0.000
59	A	68	SER	0	-0.015	-0.043	11.498	0.119	0.119	0.000	0.000	0.000	0.000
60	A	69	ASP	-1	-0.727	-0.850	11.327	0.654	0.654	0.000	0.000	0.000	0.000
61	A	70	THR	0	-0.006	-0.007	6.378	0.075	0.075	0.000	0.000	0.000	0.000
62	A	71	GLY	0	-0.009	0.003	7.095	-0.104	-0.104	0.000	0.000	0.000	0.000
63	A	72	TRP	0	0.030	0.025	8.100	-0.217	-0.217	0.000	0.000	0.000	0.000
64	A	73	GLY	0	0.011	0.013	10.854	-0.085	-0.085	0.000	0.000	0.000	0.000
65	A	74	CYS	0	-0.010	0.019	6.271	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	75	MET	0	0.071	0.028	9.007	0.031	0.031	0.000	0.000	0.000	0.000
67	A	76	LEU	0	-0.012	-0.002	11.667	0.022	0.022	0.000	0.000	0.000	0.000
68	A	77	ARG	1	0.743	0.833	10.558	-0.574	-0.574	0.000	0.000	0.000	0.000
69	A	78	CYS	0	-0.024	-0.003	10.082	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	79	GLY	0	0.009	0.000	12.894	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	80	GLN	0	-0.047	-0.040	15.363	0.054	0.054	0.000	0.000	0.000	0.000
72	A	81	MET	0	-0.036	0.026	10.746	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	82	ILE	0	0.014	0.021	16.489	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	83	PHE	0	0.030	0.002	18.572	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	84	ALA	0	0.019	0.012	19.514	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	85	GLN	0	0.053	0.038	20.383	0.011	0.011	0.000	0.000	0.000	0.000
77	A	86	ALA	0	0.030	0.017	22.103	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	87	LEU	0	0.001	-0.009	24.443	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	88	VAL	0	0.003	0.003	23.271	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	89	CYS	0	-0.041	0.001	25.603	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	90	ARG	1	0.850	0.922	28.289	-0.062	-0.062	0.000	0.000	0.000	0.000
82	A	91	HIS	1	0.776	0.872	28.651	-0.094	-0.094	0.000	0.000	0.000	0.000
83	A	92	LEU	0	-0.067	-0.017	26.731	0.003	0.003	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.010	0.001	29.496	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	94	ARG	1	0.825	0.914	24.811	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.863	-0.936	27.735	0.037	0.037	0.000	0.000	0.000	0.000
87	A	96	TRP	0	-0.061	-0.020	23.089	0.003	0.003	0.000	0.000	0.000	0.000
88	A	97	ARG	1	0.888	0.931	25.582	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	98	TRP	0	-0.029	-0.005	20.812	0.001	0.001	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.059	-0.048	24.813	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	100	GLN	0	0.034	0.027	21.484	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	101	ARG	1	0.938	0.957	25.736	-0.172	-0.172	0.000	0.000	0.000	0.000
93	A	102	LYS	1	0.971	0.991	28.717	-0.117	-0.117	0.000	0.000	0.000	0.000
94	A	103	ARG	1	0.859	0.920	29.166	-0.106	-0.106	0.000	0.000	0.000	0.000
95	A	104	GLN	0	0.057	0.041	26.062	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	105	PRO	0	0.041	0.007	29.477	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	106	ASP	-1	-0.742	-0.848	29.930	0.128	0.128	0.000	0.000	0.000	0.000
98	A	107	SER	0	0.019	0.008	30.546	0.003	0.003	0.000	0.000	0.000	0.000
99	A	108	TYR	0	-0.042	-0.046	22.450	0.000	0.000	0.000	0.000	0.000	0.000
100	A	109	PHE	0	0.041	0.015	25.425	0.009	0.009	0.000	0.000	0.000	0.000
101	A	110	SER	0	-0.033	-0.022	26.165	0.009	0.009	0.000	0.000	0.000	0.000
102	A	111	VAL	0	-0.025	-0.012	23.346	0.000	0.000	0.000	0.000	0.000	0.000
103	A	112	LEU	0	0.022	0.019	19.496	0.003	0.003	0.000	0.000	0.000	0.000
104	A	113	ASN	0	0.053	0.033	22.082	0.028	0.028	0.000	0.000	0.000	0.000
105	A	114	ALA	0	-0.023	0.009	24.433	0.001	0.001	0.000	0.000	0.000	0.000
106	A	115	PHE	0	-0.029	-0.019	18.846	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	116	ILE	0	0.021	0.029	18.712	0.041	0.041	0.000	0.000	0.000	0.000
108	A	117	ASP	-1	-0.797	-0.901	15.614	0.500	0.500	0.000	0.000	0.000	0.000
109	A	118	ARG	1	0.903	0.909	18.756	-0.217	-0.217	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.976	0.986	22.345	-0.167	-0.167	0.000	0.000	0.000	0.000
111	A	120	ASP	-1	-0.863	-0.916	24.589	0.175	0.175	0.000	0.000	0.000	0.000
112	A	121	SER	0	-0.009	0.009	23.013	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	122	TYR	0	-0.027	-0.021	23.974	0.008	0.008	0.000	0.000	0.000	0.000
114	A	123	TYR	0	-0.004	-0.034	21.521	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	124	SER	0	0.044	0.034	19.603	0.022	0.022	0.000	0.000	0.000	0.000
116	A	125	ILE	0	0.005	-0.001	14.380	-0.032	-0.032	0.000	0.000	0.000	0.000
117	A	126	HIS	0	-0.035	-0.030	17.546	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	127	GLN	0	-0.012	-0.006	20.644	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	128	ILE	0	-0.012	-0.006	17.732	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	129	ALA	0	0.006	0.000	18.199	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	130	GLN	0	-0.044	-0.031	20.010	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	131	MET	0	-0.002	0.007	23.520	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	132	GLY	0	0.039	0.008	21.126	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	133	VAL	0	-0.032	-0.008	22.128	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	134	GLY	0	-0.014	0.004	24.526	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.838	-0.902	22.997	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	136	GLY	0	0.021	0.025	24.384	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	137	LYS	1	0.781	0.883	19.449	0.063	0.063	0.000	0.000	0.000	0.000
129	A	138	SER	0	0.037	0.011	20.354	0.013	0.013	0.000	0.000	0.000	0.000
130	A	139	ILE	0	0.009	0.003	17.801	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	140	GLY	0	-0.006	0.000	14.771	0.007	0.007	0.000	0.000	0.000	0.000
132	A	141	GLN	0	-0.023	-0.008	14.512	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	142	TRP	0	0.046	0.022	9.380	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	143	TYR	0	0.019	0.001	13.986	0.047	0.047	0.000	0.000	0.000	0.000
135	A	144	GLY	0	0.050	0.032	14.558	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	145	PRO	0	0.035	0.004	15.349	0.049	0.049	0.000	0.000	0.000	0.000
137	A	146	ASN	0	0.102	0.037	17.428	0.045	0.045	0.000	0.000	0.000	0.000
138	A	147	THR	0	-0.021	0.002	18.920	0.011	0.011	0.000	0.000	0.000	0.000
139	A	148	VAL	0	0.022	0.012	16.103	0.026	0.026	0.000	0.000	0.000	0.000
140	A	149	ALA	0	0.024	0.022	18.979	0.026	0.026	0.000	0.000	0.000	0.000
141	A	150	GLN	0	0.028	-0.002	21.704	0.026	0.026	0.000	0.000	0.000	0.000
142	A	151	VAL	0	-0.026	0.008	21.082	0.011	0.011	0.000	0.000	0.000	0.000
143	A	152	LEU	0	0.011	0.005	19.264	0.013	0.013	0.000	0.000	0.000	0.000
144	A	153	LYS	1	0.878	0.935	23.450	0.013	0.013	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.800	0.875	26.477	0.002	0.002	0.000	0.000	0.000	0.000
146	A	155	LEU	0	-0.024	-0.008	22.931	0.004	0.004	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.009	-0.003	26.996	0.006	0.006	0.000	0.000	0.000	0.000
148	A	157	VAL	0	-0.052	-0.011	28.439	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	158	PHE	0	0.002	0.004	29.716	0.000	0.000	0.000	0.000	0.000	0.000
150	A	159	ASP	-1	-0.737	-0.802	28.666	0.097	0.097	0.000	0.000	0.000	0.000
151	A	160	THR	0	0.003	-0.009	31.083	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	161	TRP	0	0.003	0.015	28.226	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	162	SER	0	-0.031	-0.050	29.256	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	163	SER	0	-0.073	-0.050	32.058	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	164	LEU	0	0.019	0.018	27.724	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	165	ALA	0	0.004	0.023	31.848	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	166	VAL	0	0.025	0.006	26.219	0.001	0.001	0.000	0.000	0.000	0.000
158	A	167	HIS	0	0.023	0.014	29.122	0.003	0.003	0.000	0.000	0.000	0.000
159	A	168	ILE	0	-0.019	-0.016	24.855	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	169	ALA	0	-0.011	0.009	27.555	0.000	0.000	0.000	0.000	0.000	0.000
161	A	170	MET	0	-0.028	-0.013	25.381	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.846	-0.921	28.569	-0.081	-0.081	0.000	0.000	0.000	0.000
163	A	172	ASN	0	-0.009	0.017	27.300	0.001	0.001	0.000	0.000	0.000	0.000
164	A	173	THR	0	0.014	0.006	29.374	0.003	0.003	0.000	0.000	0.000	0.000
165	A	174	VAL	0	-0.039	-0.017	30.416	0.006	0.006	0.000	0.000	0.000	0.000
166	A	175	VAL	0	0.010	0.016	33.030	0.001	0.001	0.000	0.000	0.000	0.000
167	A	176	MET	0	-0.023	-0.015	36.487	0.005	0.005	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.897	-0.947	38.141	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	178	GLU	-1	-0.830	-0.907	35.593	-0.030	-0.030	0.000	0.000	0.000	0.000
170	A	179	ILE	0	-0.020	0.004	32.499	0.004	0.004	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.849	0.895	36.045	0.025	0.025	0.000	0.000	0.000	0.000
172	A	181	ARG	1	0.814	0.892	37.020	0.025	0.025	0.000	0.000	0.000	0.000
173	A	182	LEU	0	-0.057	-0.008	32.487	0.003	0.003	0.000	0.000	0.000	0.000
174	A	183	CYS	0	-0.050	-0.024	35.172	0.005	0.005	0.000	0.000	0.000	0.000
175	A	184	ARG	1	0.811	0.890	37.340	0.007	0.007	0.000	0.000	0.000	0.000
176	A	185	THR	0	-0.020	-0.025	40.320	0.000	0.000	0.000	0.000	0.000	0.000
177	A	186	SER	0	-0.046	-0.023	42.523	0.001	0.001	0.000	0.000	0.000	0.000
178	A	187	VAL	0	0.006	0.000	45.576	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	188	PRO	0	-0.006	-0.003	45.243	0.002	0.002	0.000	0.000	0.000	0.000
180	A	189	CYS	0	-0.024	-0.006	47.723	0.000	0.000	0.000	0.000	0.000	0.000
181	A	190	ALA	0	0.023	0.020	50.027	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	216	PRO	0	-0.013	-0.024	39.705	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	217	SER	0	0.023	0.000	39.044	0.002	0.002	0.000	0.000	0.000	0.000
184	A	218	PRO	0	0.015	0.031	41.318	0.000	0.000	0.000	0.000	0.000	0.000
185	A	219	TRP	0	0.000	0.007	35.062	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	220	ARG	1	0.897	0.948	33.913	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	221	PRO	0	-0.058	-0.025	32.223	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	222	LEU	0	0.034	0.028	30.515	0.004	0.004	0.000	0.000	0.000	0.000
189	A	223	VAL	0	-0.030	-0.012	24.728	0.001	0.001	0.000	0.000	0.000	0.000
190	A	224	LEU	0	-0.013	-0.008	27.351	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	225	LEU	0	-0.017	-0.008	21.857	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	226	ILE	0	0.027	0.007	23.639	0.004	0.004	0.000	0.000	0.000	0.000
193	A	227	PRO	0	-0.050	-0.034	21.490	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	228	LEU	0	0.023	0.011	21.244	0.010	0.010	0.000	0.000	0.000	0.000
195	A	229	ARG	1	0.795	0.879	17.146	0.348	0.348	0.000	0.000	0.000	0.000
196	A	230	LEU	0	-0.008	-0.002	20.099	0.011	0.011	0.000	0.000	0.000	0.000
197	A	231	GLY	0	0.116	0.056	22.568	0.001	0.001	0.000	0.000	0.000	0.000
198	A	232	LEU	0	-0.009	0.008	21.945	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	233	THR	0	-0.062	-0.062	18.387	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	234	ASP	-1	-0.863	-0.905	17.326	-0.533	-0.533	0.000	0.000	0.000	0.000
201	A	235	ILE	0	-0.070	-0.035	18.672	0.041	0.041	0.000	0.000	0.000	0.000
202	A	236	ASN	0	0.025	0.004	20.543	0.006	0.006	0.000	0.000	0.000	0.000
203	A	237	GLU	-1	-0.894	-0.968	23.187	-0.260	-0.260	0.000	0.000	0.000	0.000
204	A	238	ALA	0	-0.018	0.004	25.071	0.013	0.013	0.000	0.000	0.000	0.000
205	A	239	TYR	0	-0.020	-0.022	24.184	0.014	0.014	0.000	0.000	0.000	0.000
206	A	240	VAL	0	0.011	0.019	22.337	0.004	0.004	0.000	0.000	0.000	0.000
207	A	241	GLU	-1	-0.754	-0.891	24.206	-0.152	-0.152	0.000	0.000	0.000	0.000
208	A	242	THR	0	-0.047	-0.025	26.372	0.013	0.013	0.000	0.000	0.000	0.000
209	A	243	LEU	0	0.013	0.013	18.808	0.012	0.012	0.000	0.000	0.000	0.000
210	A	244	LYS	1	0.775	0.875	22.873	0.190	0.190	0.000	0.000	0.000	0.000
211	A	245	HIS	0	0.025	-0.033	23.912	0.025	0.025	0.000	0.000	0.000	0.000
212	A	246	CYS	0	-0.068	-0.019	23.218	0.016	0.016	0.000	0.000	0.000	0.000
213	A	247	PHE	0	-0.050	-0.004	18.143	0.017	0.017	0.000	0.000	0.000	0.000
214	A	248	MET	0	-0.037	0.029	23.591	0.009	0.009	0.000	0.000	0.000	0.000
215	A	249	MET	0	0.010	0.033	27.257	0.009	0.009	0.000	0.000	0.000	0.000
216	A	250	PRO	0	0.009	0.018	27.984	0.004	0.004	0.000	0.000	0.000	0.000
217	A	251	GLN	0	-0.023	-0.036	28.818	0.005	0.005	0.000	0.000	0.000	0.000
218	A	252	SER	0	-0.027	-0.040	23.849	0.007	0.007	0.000	0.000	0.000	0.000
219	A	253	LEU	0	-0.055	-0.018	21.822	0.014	0.014	0.000	0.000	0.000	0.000
220	A	254	GLY	0	0.037	0.032	19.084	0.020	0.020	0.000	0.000	0.000	0.000
221	A	255	VAL	0	0.005	0.002	16.643	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	256	ILE	0	-0.034	-0.002	14.254	0.005	0.005	0.000	0.000	0.000	0.000
223	A	257	GLY	0	0.057	0.019	12.816	0.005	0.005	0.000	0.000	0.000	0.000
224	A	258	GLY	0	0.018	0.008	10.705	-0.056	-0.056	0.000	0.000	0.000	0.000
225	A	259	LYS	1	0.899	0.955	9.297	0.976	0.976	0.000	0.000	0.000	0.000
226	A	260	PRO	0	0.031	-0.001	9.199	-0.083	-0.083	0.000	0.000	0.000	0.000
227	A	261	ASN	0	-0.075	-0.062	5.897	-0.136	-0.136	0.000	0.000	0.000	0.000
228	A	262	SER	0	-0.004	0.006	4.589	-0.929	-0.817	-0.001	-0.008	-0.102	0.000
229	A	263	ALA	0	0.006	0.011	5.707	0.349	0.349	0.000	0.000	0.000	0.000
230	A	264	HIS	1	0.841	0.914	5.001	1.318	1.318	0.000	0.000	0.000	0.000
231	A	265	TYR	0	0.009	-0.027	9.528	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	266	PHE	0	0.047	0.016	11.771	0.042	0.042	0.000	0.000	0.000	0.000
233	A	267	ILE	0	-0.017	-0.024	14.899	0.028	0.028	0.000	0.000	0.000	0.000
234	A	268	GLY	0	0.052	0.004	17.733	0.021	0.021	0.000	0.000	0.000	0.000
235	A	269	TYR	0	-0.045	-0.030	18.439	-0.029	-0.029	0.000	0.000	0.000	0.000
236	A	270	VAL	0	0.024	0.013	19.716	0.031	0.031	0.000	0.000	0.000	0.000
237	A	271	GLY	0	0.059	0.049	21.185	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	272	GLU	-1	-0.820	-0.902	21.592	-0.204	-0.204	0.000	0.000	0.000	0.000
239	A	273	GLU	-1	-0.843	-0.903	15.440	-0.402	-0.402	0.000	0.000	0.000	0.000
240	A	274	LEU	0	-0.024	-0.015	15.099	0.056	0.056	0.000	0.000	0.000	0.000
241	A	275	ILE	0	0.004	-0.001	14.826	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	276	TYR	0	-0.062	-0.047	7.190	0.022	0.022	0.000	0.000	0.000	0.000
243	A	277	LEU	0	-0.004	0.005	11.378	0.070	0.070	0.000	0.000	0.000	0.000
244	A	278	ASP	-1	-0.752	-0.885	4.969	1.645	1.677	-0.001	-0.004	-0.027	0.000
245	A	279	PRO	0	0.042	0.036	6.496	0.216	0.216	0.000	0.000	0.000	0.000
246	A	280	HIS	0	-0.050	-0.034	2.419	-3.929	-2.186	2.561	-1.544	-2.759	0.010
247	A	281	THR	0	-0.004	-0.026	2.300	-1.515	-0.048	2.018	-1.818	-1.667	-0.027
248	A	282	THR	0	-0.001	-0.022	4.927	-0.567	-0.505	-0.001	-0.005	-0.055	0.000
249	A	283	GLN	0	-0.035	-0.020	7.740	-0.190	-0.190	0.000	0.000	0.000	0.000
250	A	284	PRO	0	0.001	-0.022	10.906	-0.045	-0.045	0.000	0.000	0.000	0.000
251	A	285	ALA	0	-0.009	0.001	14.390	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	286	VAL	0	-0.011	0.010	16.448	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	287	GLU	-1	-0.913	-0.957	19.231	0.352	0.352	0.000	0.000	0.000	0.000
254	A	288	PRO	0	-0.079	-0.045	22.804	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	289	THR	0	0.020	-0.012	24.954	0.003	0.003	0.000	0.000	0.000	0.000
256	A	290	ASP	-1	-0.919	-0.933	27.423	0.166	0.166	0.000	0.000	0.000	0.000
257	A	291	GLY	0	-0.054	-0.039	30.637	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	292	CYS	0	-0.111	-0.056	30.543	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	293	PHE	0	0.000	-0.007	25.529	0.005	0.005	0.000	0.000	0.000	0.000
260	A	294	ILE	0	0.014	0.012	22.169	0.002	0.002	0.000	0.000	0.000	0.000
261	A	295	PRO	0	-0.008	0.007	21.516	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	296	ASP	-1	-0.695	-0.836	19.896	0.286	0.286	0.000	0.000	0.000	0.000
263	A	297	GLU	-1	-0.832	-0.895	17.416	0.458	0.458	0.000	0.000	0.000	0.000
264	A	298	SER	0	-0.018	-0.027	14.031	0.015	0.015	0.000	0.000	0.000	0.000
265	A	299	PHE	0	-0.041	-0.013	13.815	0.091	0.091	0.000	0.000	0.000	0.000
266	A	300	HIS	1	0.813	0.916	16.052	-0.335	-0.335	0.000	0.000	0.000	0.000
267	A	301	CYS	0	0.016	0.020	13.546	0.071	0.071	0.000	0.000	0.000	0.000
268	A	302	GLN	0	0.004	-0.019	14.318	-0.077	-0.077	0.000	0.000	0.000	0.000
269	A	303	HIS	1	0.832	0.935	9.834	-0.464	-0.464	0.000	0.000	0.000	0.000
270	A	304	PRO	0	0.077	0.024	13.632	0.009	0.009	0.000	0.000	0.000	0.000
271	A	305	PRO	0	0.027	0.018	13.311	0.029	0.029	0.000	0.000	0.000	0.000
272	A	306	CYS	0	-0.025	0.008	8.437	0.006	0.006	0.000	0.000	0.000	0.000
273	A	307	ARG	1	0.851	0.911	11.842	0.293	0.293	0.000	0.000	0.000	0.000
274	A	308	MET	0	0.002	0.016	10.339	-0.120	-0.120	0.000	0.000	0.000	0.000
275	A	309	SER	0	0.035	-0.014	13.244	0.078	0.078	0.000	0.000	0.000	0.000
276	A	310	ILE	0	-0.057	-0.031	15.398	-0.049	-0.049	0.000	0.000	0.000	0.000
277	A	311	ALA	0	0.051	0.019	17.370	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	312	GLU	-1	-0.858	-0.890	12.527	-0.692	-0.692	0.000	0.000	0.000	0.000
279	A	313	LEU	0	-0.101	-0.037	12.968	-0.120	-0.120	0.000	0.000	0.000	0.000
280	A	314	ASP	-1	-0.826	-0.921	12.892	-0.588	-0.588	0.000	0.000	0.000	0.000
281	A	315	PRO	0	0.034	0.039	14.745	0.038	0.038	0.000	0.000	0.000	0.000
282	A	316	SER	0	-0.080	-0.023	15.481	0.078	0.078	0.000	0.000	0.000	0.000
283	A	317	ILE	0	0.027	-0.005	15.513	-0.040	-0.040	0.000	0.000	0.000	0.000
284	A	318	ALA	0	-0.003	-0.015	17.510	0.025	0.025	0.000	0.000	0.000	0.000
285	A	319	VAL	0	0.023	0.036	18.941	0.004	0.004	0.000	0.000	0.000	0.000
286	A	320	GLY	0	0.013	-0.005	21.364	0.011	0.011	0.000	0.000	0.000	0.000
287	A	321	PHE	0	0.020	0.006	22.992	0.002	0.002	0.000	0.000	0.000	0.000
288	A	322	PHE	0	0.006	-0.016	26.194	0.009	0.009	0.000	0.000	0.000	0.000
289	A	323	CYS	0	-0.007	0.006	28.381	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	324	LYS	1	0.893	0.947	32.216	-0.044	-0.044	0.000	0.000	0.000	0.000
291	A	325	THR	0	-0.024	-0.044	33.773	0.002	0.002	0.000	0.000	0.000	0.000
292	A	326	GLU	-1	-0.742	-0.861	36.418	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	327	ASP	-1	-0.836	-0.913	38.582	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	328	ASP	-1	-0.870	-0.898	33.615	0.006	0.006	0.000	0.000	0.000	0.000
295	A	329	PHE	0	0.050	-0.005	33.358	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	330	ASN	0	-0.019	-0.017	35.574	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	331	ASP	-1	-0.825	-0.899	34.957	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	332	TRP	0	0.016	0.009	28.798	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	333	CYS	0	-0.036	-0.026	33.841	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	334	GLN	0	-0.063	-0.028	36.117	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	335	GLN	0	-0.035	-0.039	32.458	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	336	VAL	0	0.047	0.017	31.019	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	337	LYS	1	0.898	0.952	33.487	0.035	0.035	0.000	0.000	0.000	0.000
304	A	338	LYS	1	0.936	0.969	35.758	0.051	0.051	0.000	0.000	0.000	0.000
305	A	339	LEU	0	0.001	0.001	29.671	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	340	SER	0	-0.040	-0.014	33.709	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	341	LEU	0	-0.071	-0.029	36.129	0.002	0.002	0.000	0.000	0.000	0.000
308	A	342	LEU	0	0.011	0.008	34.316	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	343	GLY	0	-0.017	-0.017	35.519	0.000	0.000	0.000	0.000	0.000	0.000
310	A	344	GLY	0	0.043	0.026	31.443	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	345	ALA	0	-0.034	-0.008	30.303	0.000	0.000	0.000	0.000	0.000	0.000
312	A	346	LEU	0	-0.012	0.007	29.235	0.008	0.008	0.000	0.000	0.000	0.000
313	A	347	PRO	0	0.039	0.024	30.004	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	348	MET	0	0.021	-0.002	23.534	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	349	PHE	0	-0.010	-0.012	26.390	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	350	GLU	-1	-0.876	-0.926	29.831	-0.092	-0.092	0.000	0.000	0.000	0.000
317	A	351	LEU	0	-0.055	-0.037	33.172	0.004	0.004	0.000	0.000	0.000	0.000
318	A	352	VAL	0	0.018	0.017	35.579	0.002	0.002	0.000	0.000	0.000	0.000
319	A	353	GLU	-1	-0.795	-0.877	38.639	-0.024	-0.024	0.000	0.000	0.000	0.000
320	A	354	GLN	0	-0.045	-0.045	40.788	0.002	0.002	0.000	0.000	0.000	0.000
321	A	355	GLN	0	0.104	0.040	36.962	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	356	PRO	0	-0.014	0.004	40.945	0.004	0.004	0.000	0.000	0.000	0.000
323	A	357	SER	0	-0.026	-0.011	39.962	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	358	HIS	0	-0.036	-0.030	41.551	0.003	0.003	0.000	0.000	0.000	0.000
325	A	359	LEU	0	-0.007	-0.004	40.268	0.001	0.001	0.000	0.000	0.000	0.000
326	A	360	ALA	0	-0.004	0.002	37.062	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	361	CYS	0	-0.019	0.013	32.513	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	362	PRO	0	-0.067	-0.042	29.393	0.002	0.002	0.000	0.000	0.000	0.000
329	A	363	ASP	-1	-0.956	-0.964	27.670	-0.086	-0.086	0.000	0.000	0.000	0.000
330	A	364	VAL	0	0.073	0.014	29.053	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	365	LEU	0	-0.055	-0.037	23.327	0.003	0.003	0.000	0.000	0.000	0.000
332	A	366	ASN	0	-0.048	-0.024	27.254	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	367	LEU	0	0.006	0.015	24.622	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	368	SER	0	-0.060	-0.024	28.227	0.010	0.010	0.000	0.000	0.000	0.000
335	A	369	LEU	0	0.021	0.013	27.955	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	370	ASP	-1	-0.849	-0.921	29.315	-0.181	-0.181	0.000	0.000	0.000	0.000
337	A	371	SER	0	-0.059	-0.025	31.389	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	372	SER	0	-0.048	-0.041	30.170	0.005	0.005	0.000	0.000	0.000	0.000
339	A	373	ASP	-1	-0.891	-0.945	25.667	-0.247	-0.247	0.000	0.000	0.000	0.000

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