FMO DATABASE

FMODB ID: YY1M2

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	OptH
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	-5580283.862227
FMO2-HF: Nuclear repulsion	5443280.556685
FMO2-HF: Total energy	-137003.305542
FMO2-MP2: Total energy	-137394.282577

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.
-15.599	-8.104	8.295	-6.545	-9.242	-0.025

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 : -0.026 / q_NPA : -0.029

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	0.918	0.952	3.478	-6.220	-3.989	0.012	-0.959	-1.284	0.004
4	A	13	PHE	0	-0.065	-0.039	2.383	-3.185	-1.314	3.925	-2.362	-3.433	-0.016
5	A	14	ALA	0	0.027	0.041	4.687	-0.671	-0.558	-0.001	-0.020	-0.092	0.000
6	A	15	GLU	-1	-0.922	-0.952	5.914	-0.334	-0.334	0.000	0.000	0.000	0.000
7	A	16	PHE	0	-0.078	-0.053	7.689	0.018	0.018	0.000	0.000	0.000	0.000
8	A	17	GLU	-1	-0.875	-0.934	11.860	-0.244	-0.244	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.929	-0.977	15.250	0.045	0.045	0.000	0.000	0.000	0.000
10	A	19	PHE	0	-0.072	-0.057	17.779	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	20	PRO	0	0.058	0.084	19.553	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	21	GLU	-1	-0.917	-0.998	22.524	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	22	THR	0	-0.035	-0.025	24.586	0.004	0.004	0.000	0.000	0.000	0.000
14	A	23	SER	0	0.001	-0.019	27.060	0.006	0.006	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.942	-0.971	24.753	-0.160	-0.160	0.000	0.000	0.000	0.000
16	A	25	PRO	0	-0.053	-0.030	26.269	0.007	0.007	0.000	0.000	0.000	0.000
17	A	26	VAL	0	0.048	0.037	21.536	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	27	TRP	0	0.001	0.004	22.897	0.024	0.024	0.000	0.000	0.000	0.000
19	A	28	ILE	0	-0.008	-0.008	20.034	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.083	-0.043	19.867	0.016	0.016	0.000	0.000	0.000	0.000
21	A	30	GLY	0	0.036	0.020	23.132	0.014	0.014	0.000	0.000	0.000	0.000
22	A	31	ARG	1	0.783	0.894	23.455	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	32	LYS	1	0.942	0.984	25.898	0.041	0.041	0.000	0.000	0.000	0.000
24	A	33	TYR	0	0.014	-0.017	24.567	0.014	0.014	0.000	0.000	0.000	0.000
25	A	34	SER	0	-0.010	-0.008	27.586	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	35	ILE	0	0.039	0.010	22.759	0.011	0.011	0.000	0.000	0.000	0.000
27	A	36	PHE	0	-0.019	-0.001	26.604	0.008	0.008	0.000	0.000	0.000	0.000
28	A	37	THR	0	-0.028	-0.029	29.742	0.004	0.004	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.893	-0.932	28.605	0.011	0.011	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.946	0.978	21.802	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	40	ASP	-1	-0.878	-0.952	24.378	0.092	0.092	0.000	0.000	0.000	0.000
32	A	41	GLU	-1	-0.893	-0.953	25.287	0.071	0.071	0.000	0.000	0.000	0.000
33	A	42	ILE	0	-0.004	0.009	21.085	0.011	0.011	0.000	0.000	0.000	0.000
34	A	43	LEU	0	-0.025	-0.020	19.468	0.017	0.017	0.000	0.000	0.000	0.000
35	A	44	SER	0	0.002	0.009	20.684	0.034	0.034	0.000	0.000	0.000	0.000
36	A	45	ASP	-1	-0.764	-0.842	22.464	0.104	0.104	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.010	-0.003	16.230	0.016	0.016	0.000	0.000	0.000	0.000
38	A	47	ALA	0	0.003	0.014	17.679	0.041	0.041	0.000	0.000	0.000	0.000
39	A	48	SER	0	-0.038	-0.025	18.751	0.034	0.034	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.742	0.872	17.606	-0.140	-0.140	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.013	0.001	17.678	0.039	0.039	0.000	0.000	0.000	0.000
42	A	51	TRP	0	-0.020	-0.031	8.466	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	52	PHE	0	0.010	-0.034	12.819	0.027	0.027	0.000	0.000	0.000	0.000
44	A	53	THR	0	0.005	0.003	7.868	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	54	TYR	0	-0.012	0.003	4.348	-0.414	-0.282	-0.001	-0.005	-0.126	0.000
46	A	55	ARG	1	0.868	0.951	9.015	-0.743	-0.743	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.955	0.963	11.765	-1.075	-1.075	0.000	0.000	0.000	0.000
48	A	57	ASN	0	-0.039	-0.023	13.871	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	58	PHE	0	0.042	0.049	14.157	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	59	PRO	0	-0.032	-0.032	18.909	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.068	0.050	20.961	0.010	0.010	0.000	0.000	0.000	0.000
52	A	61	ILE	0	-0.002	0.002	17.782	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.021	0.008	22.004	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	63	GLY	0	-0.086	-0.036	25.130	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	64	THR	0	0.001	-0.012	25.038	0.006	0.006	0.000	0.000	0.000	0.000
56	A	65	GLY	0	0.016	0.029	21.540	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	66	PRO	0	0.006	-0.008	16.016	0.020	0.020	0.000	0.000	0.000	0.000
58	A	67	THR	0	0.040	0.024	17.289	0.002	0.002	0.000	0.000	0.000	0.000
59	A	68	SER	0	-0.022	-0.026	11.883	0.111	0.111	0.000	0.000	0.000	0.000
60	A	69	ASP	-1	-0.685	-0.842	11.285	0.785	0.785	0.000	0.000	0.000	0.000
61	A	70	THR	0	0.002	0.008	6.321	0.111	0.111	0.000	0.000	0.000	0.000
62	A	71	GLY	0	-0.005	0.007	6.939	-0.169	-0.169	0.000	0.000	0.000	0.000
63	A	72	TRP	0	0.000	0.002	7.938	-0.259	-0.259	0.000	0.000	0.000	0.000
64	A	73	GLY	0	0.011	0.014	10.714	-0.106	-0.106	0.000	0.000	0.000	0.000
65	A	74	CYS	0	-0.009	0.029	7.339	-0.117	-0.117	0.000	0.000	0.000	0.000
66	A	75	MET	0	0.050	0.028	9.272	0.035	0.035	0.000	0.000	0.000	0.000
67	A	76	LEU	0	-0.010	-0.005	11.871	0.022	0.022	0.000	0.000	0.000	0.000
68	A	77	ARG	1	0.745	0.845	10.108	-0.674	-0.674	0.000	0.000	0.000	0.000
69	A	78	CYS	0	-0.023	0.009	10.031	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	79	GLY	0	0.015	0.005	12.895	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	80	GLN	0	-0.009	-0.013	15.104	0.064	0.064	0.000	0.000	0.000	0.000
72	A	81	MET	0	-0.040	0.026	10.829	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	82	ILE	0	0.003	0.016	16.548	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	83	PHE	0	0.029	-0.002	18.568	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	84	ALA	0	0.018	0.011	19.225	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	85	GLN	0	0.040	0.038	20.238	0.011	0.011	0.000	0.000	0.000	0.000
77	A	86	ALA	0	0.012	0.004	22.029	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	87	LEU	0	0.007	-0.004	24.250	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	88	VAL	0	0.008	0.011	22.758	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	89	CYS	0	-0.045	0.001	25.525	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	90	ARG	1	0.849	0.914	28.144	-0.082	-0.082	0.000	0.000	0.000	0.000
82	A	91	HIS	1	0.760	0.863	28.398	-0.119	-0.119	0.000	0.000	0.000	0.000
83	A	92	LEU	0	-0.050	-0.018	26.274	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.014	0.013	29.450	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	94	ARG	1	0.908	0.927	24.594	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.858	-0.927	27.817	0.056	0.056	0.000	0.000	0.000	0.000
87	A	96	TRP	0	-0.096	-0.031	23.154	0.006	0.006	0.000	0.000	0.000	0.000
88	A	97	ARG	1	0.877	0.932	25.386	-0.093	-0.093	0.000	0.000	0.000	0.000
89	A	98	TRP	0	-0.058	-0.020	20.803	0.003	0.003	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.025	-0.021	24.457	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	100	GLN	0	0.055	0.024	22.221	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	101	ARG	1	0.935	0.951	25.873	-0.208	-0.208	0.000	0.000	0.000	0.000
93	A	102	LYS	1	0.973	1.003	28.739	-0.142	-0.142	0.000	0.000	0.000	0.000
94	A	103	ARG	1	0.936	0.973	29.337	-0.134	-0.134	0.000	0.000	0.000	0.000
95	A	104	GLN	0	0.048	0.036	26.189	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	105	PRO	0	0.021	0.001	29.464	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	106	ASP	-1	-0.779	-0.902	30.048	0.153	0.153	0.000	0.000	0.000	0.000
98	A	107	SER	0	-0.037	-0.034	30.432	0.004	0.004	0.000	0.000	0.000	0.000
99	A	108	TYR	0	-0.029	-0.042	22.295	0.005	0.005	0.000	0.000	0.000	0.000
100	A	109	PHE	0	0.063	0.028	25.603	0.012	0.012	0.000	0.000	0.000	0.000
101	A	110	SER	0	-0.008	0.009	26.131	0.011	0.011	0.000	0.000	0.000	0.000
102	A	111	VAL	0	-0.020	-0.015	23.240	0.000	0.000	0.000	0.000	0.000	0.000
103	A	112	LEU	0	0.005	0.012	19.481	0.005	0.005	0.000	0.000	0.000	0.000
104	A	113	ASN	0	0.045	0.009	21.939	0.041	0.041	0.000	0.000	0.000	0.000
105	A	114	ALA	0	-0.040	-0.002	23.779	0.007	0.007	0.000	0.000	0.000	0.000
106	A	115	PHE	0	-0.023	-0.019	18.476	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	116	ILE	0	0.016	0.034	18.547	0.052	0.052	0.000	0.000	0.000	0.000
108	A	117	ASP	-1	-0.817	-0.920	15.937	0.553	0.553	0.000	0.000	0.000	0.000
109	A	118	ARG	1	0.976	0.960	19.074	-0.267	-0.267	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.937	0.963	22.662	-0.202	-0.202	0.000	0.000	0.000	0.000
111	A	120	ASP	-1	-0.897	-0.937	24.874	0.199	0.199	0.000	0.000	0.000	0.000
112	A	121	SER	0	-0.004	0.022	23.069	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	122	TYR	0	-0.012	-0.020	24.454	0.003	0.003	0.000	0.000	0.000	0.000
114	A	123	TYR	0	-0.012	-0.027	21.338	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	124	SER	0	0.042	0.040	19.704	0.027	0.027	0.000	0.000	0.000	0.000
116	A	125	ILE	0	-0.001	-0.005	14.048	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	126	HIS	0	-0.067	-0.056	17.762	-0.044	-0.044	0.000	0.000	0.000	0.000
118	A	127	GLN	0	-0.020	-0.020	20.886	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	128	ILE	0	0.001	0.004	17.977	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	129	ALA	0	-0.009	-0.008	18.372	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	130	GLN	0	-0.005	-0.013	20.133	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	131	MET	0	-0.013	0.004	23.812	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	132	GLY	0	0.005	-0.013	21.907	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	133	VAL	0	0.011	0.018	22.656	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	134	GLY	0	-0.044	-0.015	24.960	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.929	-0.973	23.488	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	136	GLY	0	-0.034	-0.007	24.912	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	137	LYS	1	0.843	0.934	19.164	0.102	0.102	0.000	0.000	0.000	0.000
129	A	138	SER	0	0.028	0.010	20.528	0.018	0.018	0.000	0.000	0.000	0.000
130	A	139	ILE	0	0.045	0.019	18.271	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	140	GLY	0	-0.005	-0.006	14.973	0.008	0.008	0.000	0.000	0.000	0.000
132	A	141	GLN	0	-0.012	-0.011	14.705	-0.069	-0.069	0.000	0.000	0.000	0.000
133	A	142	TRP	0	0.017	0.016	10.020	0.004	0.004	0.000	0.000	0.000	0.000
134	A	143	TYR	0	0.006	0.006	14.397	0.030	0.030	0.000	0.000	0.000	0.000
135	A	144	GLY	0	0.049	0.029	14.476	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	145	PRO	0	0.061	0.003	15.492	0.056	0.056	0.000	0.000	0.000	0.000
137	A	146	ASN	0	0.082	0.029	17.444	0.050	0.050	0.000	0.000	0.000	0.000
138	A	147	THR	0	0.015	0.020	19.263	0.010	0.010	0.000	0.000	0.000	0.000
139	A	148	VAL	0	-0.003	0.012	16.341	0.029	0.029	0.000	0.000	0.000	0.000
140	A	149	ALA	0	0.016	0.006	19.103	0.029	0.029	0.000	0.000	0.000	0.000
141	A	150	GLN	0	0.015	-0.007	21.754	0.029	0.029	0.000	0.000	0.000	0.000
142	A	151	VAL	0	-0.029	-0.004	21.359	0.013	0.013	0.000	0.000	0.000	0.000
143	A	152	LEU	0	-0.005	-0.006	19.490	0.016	0.016	0.000	0.000	0.000	0.000
144	A	153	LYS	1	0.910	0.968	23.541	0.000	0.000	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.893	0.942	26.798	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	155	LEU	0	-0.030	-0.013	22.728	0.006	0.006	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.017	0.010	27.027	0.008	0.008	0.000	0.000	0.000	0.000
148	A	157	VAL	0	-0.051	-0.007	28.575	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	158	PHE	0	-0.013	-0.010	29.892	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	159	ASP	-1	-0.782	-0.849	28.570	0.123	0.123	0.000	0.000	0.000	0.000
151	A	160	THR	0	0.011	-0.011	31.084	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	161	TRP	0	-0.010	0.016	28.140	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	162	SER	0	-0.063	-0.055	29.128	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	163	SER	0	-0.040	-0.016	31.812	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	164	LEU	0	0.023	0.011	27.655	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	165	ALA	0	-0.003	0.012	31.724	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	166	VAL	0	0.004	0.001	25.968	0.000	0.000	0.000	0.000	0.000	0.000
158	A	167	HIS	0	0.028	0.003	28.943	0.004	0.004	0.000	0.000	0.000	0.000
159	A	168	ILE	0	-0.015	-0.009	25.002	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	169	ALA	0	-0.027	-0.003	27.534	0.001	0.001	0.000	0.000	0.000	0.000
161	A	170	MET	0	-0.023	-0.016	25.583	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.825	-0.921	29.002	-0.089	-0.089	0.000	0.000	0.000	0.000
163	A	172	ASN	0	0.004	0.019	26.930	0.003	0.003	0.000	0.000	0.000	0.000
164	A	173	THR	0	0.052	0.037	29.659	0.004	0.004	0.000	0.000	0.000	0.000
165	A	174	VAL	0	-0.067	-0.033	30.420	0.005	0.005	0.000	0.000	0.000	0.000
166	A	175	VAL	0	0.020	0.021	33.023	0.001	0.001	0.000	0.000	0.000	0.000
167	A	176	MET	0	-0.019	-0.018	36.511	0.006	0.006	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.928	-0.964	38.123	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	178	GLU	-1	-0.962	-0.988	35.621	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	179	ILE	0	-0.018	0.006	32.715	0.006	0.006	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.822	0.878	36.276	0.023	0.023	0.000	0.000	0.000	0.000
172	A	181	ARG	1	0.933	0.971	37.354	0.022	0.022	0.000	0.000	0.000	0.000
173	A	182	LEU	0	-0.081	-0.029	32.486	0.005	0.005	0.000	0.000	0.000	0.000
174	A	183	CYS	0	-0.034	-0.013	35.177	0.007	0.007	0.000	0.000	0.000	0.000
175	A	184	ARG	1	0.808	0.877	37.519	0.003	0.003	0.000	0.000	0.000	0.000
176	A	185	THR	0	-0.043	-0.030	40.104	0.000	0.000	0.000	0.000	0.000	0.000
177	A	186	SER	0	-0.036	-0.014	42.495	0.000	0.000	0.000	0.000	0.000	0.000
178	A	187	VAL	0	0.002	-0.008	45.638	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	188	PRO	0	0.006	0.001	45.358	0.002	0.002	0.000	0.000	0.000	0.000
180	A	189	CYS	0	-0.036	-0.016	47.637	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	190	ALA	0	0.038	0.032	50.165	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	216	PRO	0	0.000	-0.018	39.829	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	217	SER	0	0.019	-0.001	38.900	0.003	0.003	0.000	0.000	0.000	0.000
184	A	218	PRO	0	0.009	0.021	41.626	0.001	0.001	0.000	0.000	0.000	0.000
185	A	219	TRP	0	0.033	0.023	35.071	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	220	ARG	1	0.881	0.954	34.008	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	221	PRO	0	-0.049	-0.017	32.164	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	222	LEU	0	0.023	0.003	30.441	0.004	0.004	0.000	0.000	0.000	0.000
189	A	223	VAL	0	-0.044	-0.020	24.689	0.001	0.001	0.000	0.000	0.000	0.000
190	A	224	LEU	0	-0.010	0.004	27.403	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	225	LEU	0	-0.022	-0.024	21.499	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	226	ILE	0	0.045	0.020	23.772	0.003	0.003	0.000	0.000	0.000	0.000
193	A	227	PRO	0	-0.054	-0.027	21.705	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	228	LEU	0	0.009	0.002	21.336	0.010	0.010	0.000	0.000	0.000	0.000
195	A	229	ARG	1	0.846	0.906	18.654	0.351	0.351	0.000	0.000	0.000	0.000
196	A	230	LEU	0	-0.016	-0.013	20.410	0.016	0.016	0.000	0.000	0.000	0.000
197	A	231	GLY	0	0.114	0.053	22.200	0.002	0.002	0.000	0.000	0.000	0.000
198	A	232	LEU	0	0.037	0.025	21.815	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	233	THR	0	-0.047	-0.038	18.297	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	234	ASP	-1	-0.839	-0.907	17.342	-0.549	-0.549	0.000	0.000	0.000	0.000
201	A	235	ILE	0	-0.078	-0.029	18.804	0.046	0.046	0.000	0.000	0.000	0.000
202	A	236	ASN	0	0.049	0.017	20.504	0.012	0.012	0.000	0.000	0.000	0.000
203	A	237	GLU	-1	-0.868	-0.964	23.161	-0.287	-0.287	0.000	0.000	0.000	0.000
204	A	238	ALA	0	-0.010	0.009	25.069	0.015	0.015	0.000	0.000	0.000	0.000
205	A	239	TYR	0	-0.015	-0.024	23.918	0.015	0.015	0.000	0.000	0.000	0.000
206	A	240	VAL	0	0.006	0.023	21.857	0.009	0.009	0.000	0.000	0.000	0.000
207	A	241	GLU	-1	-0.846	-0.932	24.009	-0.152	-0.152	0.000	0.000	0.000	0.000
208	A	242	THR	0	-0.080	-0.096	26.622	0.017	0.017	0.000	0.000	0.000	0.000
209	A	243	LEU	0	-0.004	-0.007	18.745	0.015	0.015	0.000	0.000	0.000	0.000
210	A	244	LYS	1	0.876	0.935	22.891	0.211	0.211	0.000	0.000	0.000	0.000
211	A	245	HIS	0	0.023	-0.010	23.833	0.028	0.028	0.000	0.000	0.000	0.000
212	A	246	CYS	0	-0.028	0.015	23.370	0.017	0.017	0.000	0.000	0.000	0.000
213	A	247	PHE	0	-0.029	0.047	17.891	0.023	0.023	0.000	0.000	0.000	0.000
214	A	248	MET	0	-0.025	0.021	23.492	0.011	0.011	0.000	0.000	0.000	0.000
215	A	249	MET	0	-0.006	0.018	26.938	0.009	0.009	0.000	0.000	0.000	0.000
216	A	250	PRO	0	0.043	0.035	27.673	0.006	0.006	0.000	0.000	0.000	0.000
217	A	251	GLN	0	-0.029	-0.030	28.651	0.006	0.006	0.000	0.000	0.000	0.000
218	A	252	SER	0	-0.055	-0.085	23.624	0.003	0.003	0.000	0.000	0.000	0.000
219	A	253	LEU	0	-0.059	-0.029	21.695	0.018	0.018	0.000	0.000	0.000	0.000
220	A	254	GLY	0	0.049	0.045	18.943	0.023	0.023	0.000	0.000	0.000	0.000
221	A	255	VAL	0	0.012	0.009	16.173	0.002	0.002	0.000	0.000	0.000	0.000
222	A	256	ILE	0	-0.044	-0.008	14.189	0.010	0.010	0.000	0.000	0.000	0.000
223	A	257	GLY	0	0.050	0.010	12.708	0.002	0.002	0.000	0.000	0.000	0.000
224	A	258	GLY	0	0.034	0.020	10.282	-0.072	-0.072	0.000	0.000	0.000	0.000
225	A	259	LYS	1	0.929	0.980	8.989	1.235	1.235	0.000	0.000	0.000	0.000
226	A	260	PRO	0	0.049	-0.007	8.909	-0.138	-0.138	0.000	0.000	0.000	0.000
227	A	261	ASN	0	-0.090	-0.062	6.251	-0.247	-0.247	0.000	0.000	0.000	0.000
228	A	262	SER	0	0.038	0.024	4.554	-1.508	-1.405	-0.001	-0.005	-0.096	0.000
229	A	263	ALA	0	-0.048	-0.020	5.533	0.288	0.288	0.000	0.000	0.000	0.000
230	A	264	HIS	1	0.887	0.930	4.999	1.309	1.309	0.000	0.000	0.000	0.000
231	A	265	TYR	0	-0.010	-0.035	9.430	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	266	PHE	0	0.046	0.007	11.283	0.040	0.040	0.000	0.000	0.000	0.000
233	A	267	ILE	0	-0.011	-0.019	14.622	0.027	0.027	0.000	0.000	0.000	0.000
234	A	268	GLY	0	0.043	-0.006	17.251	0.022	0.022	0.000	0.000	0.000	0.000
235	A	269	TYR	0	-0.053	-0.025	17.864	-0.035	-0.035	0.000	0.000	0.000	0.000
236	A	270	VAL	0	0.022	0.010	19.284	0.037	0.037	0.000	0.000	0.000	0.000
237	A	271	GLY	0	0.062	0.057	20.587	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	272	GLU	-1	-0.844	-0.917	20.905	-0.245	-0.245	0.000	0.000	0.000	0.000
239	A	273	GLU	-1	-0.862	-0.919	15.940	-0.428	-0.428	0.000	0.000	0.000	0.000
240	A	274	LEU	0	-0.013	-0.009	14.545	0.063	0.063	0.000	0.000	0.000	0.000
241	A	275	ILE	0	0.020	0.007	14.616	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	276	TYR	0	-0.053	-0.045	7.125	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	277	LEU	0	-0.010	0.000	11.331	0.083	0.083	0.000	0.000	0.000	0.000
244	A	278	ASP	-1	-0.790	-0.904	4.880	1.879	1.920	-0.001	-0.007	-0.033	0.000
245	A	279	PRO	0	0.035	0.022	6.435	0.296	0.296	0.000	0.000	0.000	0.000
246	A	280	HIS	0	-0.042	-0.032	2.076	-3.654	-2.007	2.602	-1.666	-2.583	0.008
247	A	281	THR	0	0.013	-0.011	2.428	1.716	3.029	1.761	-1.517	-1.556	-0.021
248	A	282	THR	0	0.002	-0.018	4.997	-0.856	-0.812	-0.001	-0.004	-0.039	0.000
249	A	283	GLN	0	-0.039	-0.023	7.985	-0.184	-0.184	0.000	0.000	0.000	0.000
250	A	284	PRO	0	-0.038	-0.036	11.297	-0.080	-0.080	0.000	0.000	0.000	0.000
251	A	285	ALA	0	0.013	0.011	14.800	0.001	0.001	0.000	0.000	0.000	0.000
252	A	286	VAL	0	0.018	0.020	16.796	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	287	GLU	-1	-0.941	-0.977	19.526	0.426	0.426	0.000	0.000	0.000	0.000
254	A	288	PRO	0	-0.071	-0.046	22.865	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	289	THR	0	0.001	0.006	24.797	0.003	0.003	0.000	0.000	0.000	0.000
256	A	290	ASP	-1	-0.885	-0.901	27.514	0.192	0.192	0.000	0.000	0.000	0.000
257	A	291	GLY	0	-0.053	-0.033	30.880	0.000	0.000	0.000	0.000	0.000	0.000
258	A	292	CYS	0	-0.078	-0.049	30.621	0.008	0.008	0.000	0.000	0.000	0.000
259	A	293	PHE	0	-0.010	-0.014	26.162	0.008	0.008	0.000	0.000	0.000	0.000
260	A	294	ILE	0	0.031	0.019	22.329	0.002	0.002	0.000	0.000	0.000	0.000
261	A	295	PRO	0	0.001	0.008	21.916	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	296	ASP	-1	-0.737	-0.847	20.218	0.355	0.355	0.000	0.000	0.000	0.000
263	A	297	GLU	-1	-0.900	-0.958	17.668	0.518	0.518	0.000	0.000	0.000	0.000
264	A	298	SER	0	-0.006	0.004	14.245	0.030	0.030	0.000	0.000	0.000	0.000
265	A	299	PHE	0	-0.033	-0.012	14.002	0.114	0.114	0.000	0.000	0.000	0.000
266	A	300	HIS	1	0.843	0.907	15.837	-0.413	-0.413	0.000	0.000	0.000	0.000
267	A	301	CYS	0	-0.030	0.001	12.239	0.098	0.098	0.000	0.000	0.000	0.000
268	A	302	GLN	0	0.052	-0.001	14.130	-0.093	-0.093	0.000	0.000	0.000	0.000
269	A	303	HIS	1	0.832	0.926	9.538	-0.609	-0.609	0.000	0.000	0.000	0.000
270	A	304	PRO	0	0.071	0.029	13.118	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	305	PRO	0	0.013	0.016	12.993	0.028	0.028	0.000	0.000	0.000	0.000
272	A	306	CYS	0	0.003	0.012	7.875	0.016	0.016	0.000	0.000	0.000	0.000
273	A	307	ARG	1	0.898	0.950	11.453	0.292	0.292	0.000	0.000	0.000	0.000
274	A	308	MET	0	-0.054	-0.001	10.630	-0.191	-0.191	0.000	0.000	0.000	0.000
275	A	309	SER	0	0.082	0.047	12.794	0.103	0.103	0.000	0.000	0.000	0.000
276	A	310	ILE	0	-0.016	-0.016	14.961	-0.069	-0.069	0.000	0.000	0.000	0.000
277	A	311	ALA	0	0.045	0.018	17.168	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	312	GLU	-1	-0.914	-0.958	12.162	-0.898	-0.898	0.000	0.000	0.000	0.000
279	A	313	LEU	0	-0.128	-0.056	12.851	-0.137	-0.137	0.000	0.000	0.000	0.000
280	A	314	ASP	-1	-0.923	-0.979	12.439	-0.653	-0.653	0.000	0.000	0.000	0.000
281	A	315	PRO	0	0.038	0.041	14.297	0.050	0.050	0.000	0.000	0.000	0.000
282	A	316	SER	0	-0.056	-0.010	16.380	0.087	0.087	0.000	0.000	0.000	0.000
283	A	317	ILE	0	-0.009	-0.011	15.694	-0.040	-0.040	0.000	0.000	0.000	0.000
284	A	318	ALA	0	-0.008	-0.011	17.612	0.029	0.029	0.000	0.000	0.000	0.000
285	A	319	VAL	0	0.027	0.025	18.920	0.003	0.003	0.000	0.000	0.000	0.000
286	A	320	GLY	0	0.016	0.001	21.398	0.013	0.013	0.000	0.000	0.000	0.000
287	A	321	PHE	0	0.022	-0.002	22.990	0.000	0.000	0.000	0.000	0.000	0.000
288	A	322	PHE	0	-0.020	-0.025	26.186	0.010	0.010	0.000	0.000	0.000	0.000
289	A	323	CYS	0	-0.003	0.013	28.096	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	324	LYS	1	0.939	0.986	31.913	-0.057	-0.057	0.000	0.000	0.000	0.000
291	A	325	THR	0	0.001	-0.011	33.540	0.002	0.002	0.000	0.000	0.000	0.000
292	A	326	GLU	-1	-0.727	-0.836	36.466	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	327	ASP	-1	-0.886	-0.941	38.730	0.002	0.002	0.000	0.000	0.000	0.000
294	A	328	ASP	-1	-0.883	-0.939	33.730	0.015	0.015	0.000	0.000	0.000	0.000
295	A	329	PHE	0	0.001	-0.018	33.606	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	330	ASN	0	0.012	-0.002	35.440	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	331	ASP	-1	-0.832	-0.913	35.086	-0.022	-0.022	0.000	0.000	0.000	0.000
298	A	332	TRP	0	0.025	0.004	28.728	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	333	CYS	0	-0.056	-0.031	33.686	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	334	GLN	0	-0.069	-0.040	35.836	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	335	GLN	0	-0.009	-0.021	32.562	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	336	VAL	0	0.016	0.021	31.043	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	337	LYS	1	0.928	0.966	33.434	0.033	0.033	0.000	0.000	0.000	0.000
304	A	338	LYS	1	0.949	0.976	35.335	0.050	0.050	0.000	0.000	0.000	0.000
305	A	339	LEU	0	0.039	0.012	29.228	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	340	SER	0	-0.067	-0.014	33.683	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	341	LEU	0	-0.059	-0.036	35.606	0.004	0.004	0.000	0.000	0.000	0.000
308	A	342	LEU	0	-0.024	-0.019	34.262	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	343	GLY	0	-0.017	0.001	34.870	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	344	GLY	0	0.087	0.006	31.261	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	345	ALA	0	-0.027	-0.001	30.547	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	346	LEU	0	-0.002	0.029	28.920	0.008	0.008	0.000	0.000	0.000	0.000
313	A	347	PRO	0	0.037	0.073	29.543	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	348	MET	0	0.013	-0.001	23.157	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	349	PHE	0	-0.034	-0.021	26.618	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	350	GLU	-1	-0.881	-0.934	29.954	-0.097	-0.097	0.000	0.000	0.000	0.000
317	A	351	LEU	0	-0.058	-0.025	33.543	0.004	0.004	0.000	0.000	0.000	0.000
318	A	352	VAL	0	0.034	0.015	35.516	0.001	0.001	0.000	0.000	0.000	0.000
319	A	353	GLU	-1	-0.794	-0.882	38.623	-0.022	-0.022	0.000	0.000	0.000	0.000
320	A	354	GLN	0	0.002	-0.014	41.055	0.002	0.002	0.000	0.000	0.000	0.000
321	A	355	GLN	0	0.102	0.042	36.586	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	356	PRO	0	-0.005	0.003	41.065	0.004	0.004	0.000	0.000	0.000	0.000
323	A	357	SER	0	-0.021	-0.015	39.870	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	358	HIS	0	-0.045	-0.023	41.806	0.004	0.004	0.000	0.000	0.000	0.000
325	A	359	LEU	0	-0.016	-0.003	40.542	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	360	ALA	0	0.021	0.002	37.033	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	361	CYS	0	-0.024	0.025	32.499	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	362	PRO	0	-0.097	-0.052	29.437	0.002	0.002	0.000	0.000	0.000	0.000
329	A	363	ASP	-1	-0.903	-0.961	27.997	-0.090	-0.090	0.000	0.000	0.000	0.000
330	A	364	VAL	0	0.064	0.010	29.066	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	365	LEU	0	-0.073	-0.030	23.025	0.002	0.002	0.000	0.000	0.000	0.000
332	A	366	ASN	0	-0.056	-0.036	27.175	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	367	LEU	0	-0.018	-0.005	24.259	-0.011	-0.011	0.000	0.000	0.000	0.000
334	A	368	SER	0	-0.045	-0.015	27.928	0.009	0.009	0.000	0.000	0.000	0.000
335	A	369	LEU	0	-0.027	-0.011	27.766	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	370	ASP	-1	-0.834	-0.910	28.835	-0.207	-0.207	0.000	0.000	0.000	0.000
337	A	371	SER	0	-0.085	-0.018	31.099	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	372	SER	0	-0.045	-0.049	29.954	0.004	0.004	0.000	0.000	0.000	0.000
339	A	373	ASP	-1	-0.925	-0.967	26.536	-0.279	-0.279	0.000	0.000	0.000	0.000

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