FMO DATABASE

FMODB ID: VRN61

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	OptHSide
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	-5581978.180623
FMO2-HF: Nuclear repulsion	5444973.381694
FMO2-HF: Total energy	-137004.798929
FMO2-MP2: Total energy	-137395.726031

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.
-13.824	-6.017	8.01	-6.523	-9.295	-0.027

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 : -0.031 / q_NPA : -0.033

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	0.936	0.963	3.478	-5.578	-3.346	0.013	-0.954	-1.291	0.003
4	A	13	PHE	0	-0.065	-0.044	2.428	-3.226	-1.213	3.721	-2.326	-3.409	-0.017
5	A	14	ALA	0	0.019	0.038	4.647	-0.593	-0.482	-0.001	-0.020	-0.089	0.000
6	A	15	GLU	-1	-0.926	-0.952	5.949	-0.429	-0.429	0.000	0.000	0.000	0.000
7	A	16	PHE	0	-0.070	-0.050	7.798	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	17	GLU	-1	-0.868	-0.933	11.869	-0.228	-0.228	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.896	-0.936	15.257	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	19	PHE	0	-0.060	-0.045	17.887	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	20	PRO	0	0.052	0.070	19.549	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	21	GLU	-1	-0.922	-0.991	22.510	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	22	THR	0	-0.066	-0.049	24.444	0.007	0.007	0.000	0.000	0.000	0.000
14	A	23	SER	0	0.017	-0.010	27.042	0.008	0.008	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.937	-0.949	25.020	-0.175	-0.175	0.000	0.000	0.000	0.000
16	A	25	PRO	0	-0.043	-0.032	26.344	0.006	0.006	0.000	0.000	0.000	0.000
17	A	26	VAL	0	0.042	0.035	21.726	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	27	TRP	0	0.003	0.002	23.057	0.026	0.026	0.000	0.000	0.000	0.000
19	A	28	ILE	0	0.004	-0.008	20.115	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.064	-0.032	19.913	0.016	0.016	0.000	0.000	0.000	0.000
21	A	30	GLY	0	0.041	0.038	23.256	0.015	0.015	0.000	0.000	0.000	0.000
22	A	31	ARG	1	0.717	0.839	24.428	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	32	LYS	1	0.955	0.992	26.045	0.050	0.050	0.000	0.000	0.000	0.000
24	A	33	TYR	0	-0.014	-0.038	24.727	0.014	0.014	0.000	0.000	0.000	0.000
25	A	34	SER	0	-0.029	-0.013	27.751	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	35	ILE	0	0.036	0.003	22.775	0.011	0.011	0.000	0.000	0.000	0.000
27	A	36	PHE	0	-0.012	0.006	26.574	0.007	0.007	0.000	0.000	0.000	0.000
28	A	37	THR	0	-0.030	-0.025	29.719	0.004	0.004	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.876	-0.927	28.855	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.898	0.938	21.781	0.016	0.016	0.000	0.000	0.000	0.000
31	A	40	ASP	-1	-0.884	-0.954	24.544	0.065	0.065	0.000	0.000	0.000	0.000
32	A	41	GLU	-1	-0.893	-0.951	25.308	0.054	0.054	0.000	0.000	0.000	0.000
33	A	42	ILE	0	-0.002	0.006	21.380	0.010	0.010	0.000	0.000	0.000	0.000
34	A	43	LEU	0	-0.011	-0.014	19.458	0.015	0.015	0.000	0.000	0.000	0.000
35	A	44	SER	0	0.000	0.006	20.685	0.034	0.034	0.000	0.000	0.000	0.000
36	A	45	ASP	-1	-0.745	-0.816	22.465	0.089	0.089	0.000	0.000	0.000	0.000
37	A	46	VAL	0	0.003	-0.001	16.311	0.018	0.018	0.000	0.000	0.000	0.000
38	A	47	ALA	0	-0.007	0.005	17.680	0.041	0.041	0.000	0.000	0.000	0.000
39	A	48	SER	0	-0.046	-0.043	18.752	0.036	0.036	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.725	0.862	17.603	-0.116	-0.116	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.020	-0.005	17.679	0.037	0.037	0.000	0.000	0.000	0.000
42	A	51	TRP	0	-0.015	-0.025	8.485	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	52	PHE	0	0.010	-0.033	12.820	0.024	0.024	0.000	0.000	0.000	0.000
44	A	53	THR	0	0.002	0.010	7.921	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	54	TYR	0	-0.006	0.003	4.402	-0.476	-0.335	-0.001	-0.005	-0.135	0.000
46	A	55	ARG	1	0.866	0.942	9.015	-0.724	-0.724	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.934	0.974	11.916	-0.976	-0.976	0.000	0.000	0.000	0.000
48	A	57	ASN	0	-0.024	-0.019	13.870	0.042	0.042	0.000	0.000	0.000	0.000
49	A	58	PHE	0	0.065	0.060	14.023	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	59	PRO	0	-0.030	-0.030	18.908	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.056	0.036	20.969	0.012	0.012	0.000	0.000	0.000	0.000
52	A	61	ILE	0	-0.006	0.003	17.700	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.031	0.013	22.004	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	63	GLY	0	-0.081	-0.034	25.144	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	64	THR	0	-0.011	-0.018	25.039	0.006	0.006	0.000	0.000	0.000	0.000
56	A	65	GLY	0	0.026	0.035	21.536	0.000	0.000	0.000	0.000	0.000	0.000
57	A	66	PRO	0	0.005	-0.010	16.002	0.018	0.018	0.000	0.000	0.000	0.000
58	A	67	THR	0	0.028	0.016	17.282	0.004	0.004	0.000	0.000	0.000	0.000
59	A	68	SER	0	-0.035	-0.051	11.915	0.121	0.121	0.000	0.000	0.000	0.000
60	A	69	ASP	-1	-0.700	-0.840	11.388	0.821	0.821	0.000	0.000	0.000	0.000
61	A	70	THR	0	-0.005	0.006	6.334	0.120	0.120	0.000	0.000	0.000	0.000
62	A	71	GLY	0	-0.015	0.002	6.954	-0.172	-0.172	0.000	0.000	0.000	0.000
63	A	72	TRP	0	0.012	0.006	7.950	-0.258	-0.258	0.000	0.000	0.000	0.000
64	A	73	GLY	0	0.011	0.014	10.671	-0.111	-0.111	0.000	0.000	0.000	0.000
65	A	74	CYS	0	-0.010	0.029	6.437	-0.065	-0.065	0.000	0.000	0.000	0.000
66	A	75	MET	0	0.078	0.038	9.211	0.019	0.019	0.000	0.000	0.000	0.000
67	A	76	LEU	0	-0.022	-0.009	11.836	0.010	0.010	0.000	0.000	0.000	0.000
68	A	77	ARG	1	0.747	0.838	10.295	-0.707	-0.707	0.000	0.000	0.000	0.000
69	A	78	CYS	0	-0.030	0.003	10.093	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	79	GLY	0	0.021	0.005	12.916	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	80	GLN	0	-0.040	-0.032	15.271	0.057	0.057	0.000	0.000	0.000	0.000
72	A	81	MET	0	-0.037	0.026	10.828	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	82	ILE	0	0.003	0.017	16.561	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	83	PHE	0	0.025	-0.002	18.620	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	84	ALA	0	0.017	0.007	19.229	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	85	GLN	0	0.048	0.043	20.311	0.008	0.008	0.000	0.000	0.000	0.000
77	A	86	ALA	0	0.042	0.024	22.096	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	87	LEU	0	0.019	0.000	24.394	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	88	VAL	0	0.006	0.007	22.856	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	89	CYS	0	-0.048	0.003	25.533	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	90	ARG	1	0.866	0.935	28.214	-0.080	-0.080	0.000	0.000	0.000	0.000
82	A	91	HIS	1	0.776	0.864	28.395	-0.117	-0.117	0.000	0.000	0.000	0.000
83	A	92	LEU	0	-0.053	-0.018	26.296	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	93	GLY	0	-0.005	0.001	29.443	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	94	ARG	1	0.823	0.886	24.593	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.860	-0.931	27.925	0.046	0.046	0.000	0.000	0.000	0.000
87	A	96	TRP	0	-0.074	-0.027	22.888	0.005	0.005	0.000	0.000	0.000	0.000
88	A	97	ARG	1	0.879	0.931	25.433	-0.077	-0.077	0.000	0.000	0.000	0.000
89	A	98	TRP	0	-0.070	-0.028	20.625	0.004	0.004	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.035	-0.029	24.458	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	100	GLN	0	0.055	0.029	21.616	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	101	ARG	1	0.934	0.949	25.873	-0.190	-0.190	0.000	0.000	0.000	0.000
93	A	102	LYS	1	0.969	1.002	28.738	-0.129	-0.129	0.000	0.000	0.000	0.000
94	A	103	ARG	1	0.887	0.935	29.337	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	104	GLN	0	0.042	0.037	26.181	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	105	PRO	0	0.036	0.005	29.442	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	106	ASP	-1	-0.748	-0.868	30.048	0.149	0.149	0.000	0.000	0.000	0.000
98	A	107	SER	0	0.003	-0.011	30.432	0.005	0.005	0.000	0.000	0.000	0.000
99	A	108	TYR	0	-0.041	-0.049	22.386	0.004	0.004	0.000	0.000	0.000	0.000
100	A	109	PHE	0	0.067	0.028	25.603	0.011	0.011	0.000	0.000	0.000	0.000
101	A	110	SER	0	-0.017	0.006	26.132	0.011	0.011	0.000	0.000	0.000	0.000
102	A	111	VAL	0	-0.013	-0.012	23.239	0.001	0.001	0.000	0.000	0.000	0.000
103	A	112	LEU	0	0.007	0.015	19.482	0.006	0.006	0.000	0.000	0.000	0.000
104	A	113	ASN	0	0.053	0.020	21.939	0.035	0.035	0.000	0.000	0.000	0.000
105	A	114	ALA	0	-0.038	0.000	23.779	0.009	0.009	0.000	0.000	0.000	0.000
106	A	115	PHE	0	-0.021	-0.017	18.500	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	116	ILE	0	0.033	0.038	18.547	0.052	0.052	0.000	0.000	0.000	0.000
108	A	117	ASP	-1	-0.827	-0.915	15.790	0.574	0.574	0.000	0.000	0.000	0.000
109	A	118	ARG	1	0.973	0.964	19.074	-0.259	-0.259	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.951	0.969	22.661	-0.198	-0.198	0.000	0.000	0.000	0.000
111	A	120	ASP	-1	-0.899	-0.950	24.874	0.206	0.206	0.000	0.000	0.000	0.000
112	A	121	SER	0	-0.025	0.005	23.050	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	122	TYR	0	-0.015	-0.017	24.454	0.004	0.004	0.000	0.000	0.000	0.000
114	A	123	TYR	0	-0.009	-0.037	21.381	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	124	SER	0	0.048	0.045	19.709	0.029	0.029	0.000	0.000	0.000	0.000
116	A	125	ILE	0	0.009	-0.003	14.492	-0.037	-0.037	0.000	0.000	0.000	0.000
117	A	126	HIS	0	-0.055	-0.043	17.762	-0.042	-0.042	0.000	0.000	0.000	0.000
118	A	127	GLN	0	-0.011	-0.009	20.886	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	128	ILE	0	-0.006	-0.004	17.948	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	129	ALA	0	-0.007	0.000	18.345	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	130	GLN	0	-0.028	-0.022	20.133	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	131	MET	0	-0.009	0.006	23.799	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	132	GLY	0	0.048	0.008	21.540	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	133	VAL	0	-0.004	0.010	22.570	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	134	GLY	0	-0.036	-0.008	24.862	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.836	-0.907	23.331	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	136	GLY	0	-0.026	-0.010	24.829	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	137	LYS	1	0.818	0.920	19.654	0.048	0.048	0.000	0.000	0.000	0.000
129	A	138	SER	0	0.032	0.011	20.381	0.013	0.013	0.000	0.000	0.000	0.000
130	A	139	ILE	0	0.023	0.008	18.284	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	140	GLY	0	0.000	-0.001	14.993	0.007	0.007	0.000	0.000	0.000	0.000
132	A	141	GLN	0	-0.018	-0.009	14.725	-0.056	-0.056	0.000	0.000	0.000	0.000
133	A	142	TRP	0	0.026	0.011	9.876	0.010	0.010	0.000	0.000	0.000	0.000
134	A	143	TYR	0	0.007	0.007	14.318	0.023	0.023	0.000	0.000	0.000	0.000
135	A	144	GLY	0	0.055	0.032	14.422	-0.046	-0.046	0.000	0.000	0.000	0.000
136	A	145	PRO	0	0.058	0.003	15.465	0.055	0.055	0.000	0.000	0.000	0.000
137	A	146	ASN	0	0.073	0.027	17.439	0.047	0.047	0.000	0.000	0.000	0.000
138	A	147	THR	0	0.008	0.013	19.265	0.011	0.011	0.000	0.000	0.000	0.000
139	A	148	VAL	0	0.003	0.010	16.202	0.027	0.027	0.000	0.000	0.000	0.000
140	A	149	ALA	0	0.017	0.010	19.071	0.026	0.026	0.000	0.000	0.000	0.000
141	A	150	GLN	0	0.027	-0.005	21.746	0.025	0.025	0.000	0.000	0.000	0.000
142	A	151	VAL	0	-0.032	-0.007	21.325	0.011	0.011	0.000	0.000	0.000	0.000
143	A	152	LEU	0	0.001	-0.002	19.369	0.014	0.014	0.000	0.000	0.000	0.000
144	A	153	LYS	1	0.894	0.948	23.522	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.833	0.896	26.772	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	155	LEU	0	-0.028	-0.009	22.903	0.005	0.005	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.010	0.006	27.028	0.007	0.007	0.000	0.000	0.000	0.000
148	A	157	VAL	0	-0.046	-0.008	28.562	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	158	PHE	0	-0.012	-0.005	29.592	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	159	ASP	-1	-0.763	-0.821	28.590	0.123	0.123	0.000	0.000	0.000	0.000
151	A	160	THR	0	0.002	-0.014	31.084	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	161	TRP	0	-0.007	0.011	28.078	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	162	SER	0	-0.052	-0.063	29.125	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	163	SER	0	-0.060	-0.029	31.813	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	164	LEU	0	0.023	0.015	27.795	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	165	ALA	0	-0.001	0.019	31.745	0.000	0.000	0.000	0.000	0.000	0.000
157	A	166	VAL	0	0.019	0.009	26.005	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	167	HIS	0	0.036	0.014	28.983	0.004	0.004	0.000	0.000	0.000	0.000
159	A	168	ILE	0	-0.024	-0.005	25.053	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	169	ALA	0	-0.030	-0.006	27.547	0.001	0.001	0.000	0.000	0.000	0.000
161	A	170	MET	0	-0.025	-0.014	25.733	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.822	-0.917	29.014	-0.080	-0.080	0.000	0.000	0.000	0.000
163	A	172	ASN	0	-0.025	-0.008	27.065	0.001	0.001	0.000	0.000	0.000	0.000
164	A	173	THR	0	0.025	0.020	29.696	0.003	0.003	0.000	0.000	0.000	0.000
165	A	174	VAL	0	-0.056	-0.027	30.502	0.006	0.006	0.000	0.000	0.000	0.000
166	A	175	VAL	0	0.022	0.017	33.068	0.001	0.001	0.000	0.000	0.000	0.000
167	A	176	MET	0	-0.023	-0.019	36.550	0.005	0.005	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.890	-0.942	38.171	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	178	GLU	-1	-0.832	-0.904	36.048	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	179	ILE	0	-0.026	-0.001	32.732	0.006	0.006	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.855	0.894	36.311	0.021	0.021	0.000	0.000	0.000	0.000
172	A	181	ARG	1	0.809	0.894	37.060	0.018	0.018	0.000	0.000	0.000	0.000
173	A	182	LEU	0	-0.080	-0.029	32.575	0.004	0.004	0.000	0.000	0.000	0.000
174	A	183	CYS	0	-0.051	-0.025	35.265	0.006	0.006	0.000	0.000	0.000	0.000
175	A	184	ARG	1	0.818	0.888	37.550	0.001	0.001	0.000	0.000	0.000	0.000
176	A	185	THR	0	-0.029	-0.023	40.170	0.000	0.000	0.000	0.000	0.000	0.000
177	A	186	SER	0	-0.035	-0.017	42.519	0.000	0.000	0.000	0.000	0.000	0.000
178	A	187	VAL	0	0.001	-0.005	45.674	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	188	PRO	0	0.004	-0.002	45.248	0.002	0.002	0.000	0.000	0.000	0.000
180	A	189	CYS	0	-0.047	-0.017	47.687	0.000	0.000	0.000	0.000	0.000	0.000
181	A	190	ALA	0	0.038	0.030	50.227	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	216	PRO	0	-0.015	-0.023	39.956	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	217	SER	0	0.015	0.000	38.961	0.002	0.002	0.000	0.000	0.000	0.000
184	A	218	PRO	0	0.026	0.024	41.667	0.001	0.001	0.000	0.000	0.000	0.000
185	A	219	TRP	0	0.037	0.026	35.051	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	220	ARG	1	0.874	0.938	33.716	-0.041	-0.041	0.000	0.000	0.000	0.000
187	A	221	PRO	0	-0.057	-0.022	32.210	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	222	LEU	0	0.011	0.003	30.553	0.005	0.005	0.000	0.000	0.000	0.000
189	A	223	VAL	0	-0.039	-0.020	24.691	0.000	0.000	0.000	0.000	0.000	0.000
190	A	224	LEU	0	-0.018	-0.002	27.466	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	225	LEU	0	-0.016	-0.017	21.620	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	226	ILE	0	0.034	0.015	23.805	0.004	0.004	0.000	0.000	0.000	0.000
193	A	227	PRO	0	-0.056	-0.029	21.750	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	228	LEU	0	0.026	0.009	21.367	0.008	0.008	0.000	0.000	0.000	0.000
195	A	229	ARG	1	0.832	0.899	18.118	0.332	0.332	0.000	0.000	0.000	0.000
196	A	230	LEU	0	-0.013	-0.014	20.216	0.016	0.016	0.000	0.000	0.000	0.000
197	A	231	GLY	0	0.105	0.049	22.259	0.000	0.000	0.000	0.000	0.000	0.000
198	A	232	LEU	0	0.011	0.026	21.844	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	233	THR	0	-0.059	-0.063	18.378	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	234	ASP	-1	-0.860	-0.901	17.382	-0.549	-0.549	0.000	0.000	0.000	0.000
201	A	235	ILE	0	-0.066	-0.025	18.389	0.047	0.047	0.000	0.000	0.000	0.000
202	A	236	ASN	0	0.033	0.006	20.581	0.006	0.006	0.000	0.000	0.000	0.000
203	A	237	GLU	-1	-0.891	-0.965	23.241	-0.288	-0.288	0.000	0.000	0.000	0.000
204	A	238	ALA	0	-0.023	0.000	25.172	0.014	0.014	0.000	0.000	0.000	0.000
205	A	239	TYR	0	-0.010	-0.021	24.070	0.014	0.014	0.000	0.000	0.000	0.000
206	A	240	VAL	0	0.015	0.026	21.896	0.008	0.008	0.000	0.000	0.000	0.000
207	A	241	GLU	-1	-0.762	-0.888	24.126	-0.167	-0.167	0.000	0.000	0.000	0.000
208	A	242	THR	0	-0.055	-0.053	26.540	0.015	0.015	0.000	0.000	0.000	0.000
209	A	243	LEU	0	-0.006	-0.007	18.857	0.015	0.015	0.000	0.000	0.000	0.000
210	A	244	LYS	1	0.803	0.889	23.027	0.212	0.212	0.000	0.000	0.000	0.000
211	A	245	HIS	0	0.008	-0.031	23.964	0.027	0.027	0.000	0.000	0.000	0.000
212	A	246	CYS	0	-0.052	-0.006	23.498	0.018	0.018	0.000	0.000	0.000	0.000
213	A	247	PHE	0	-0.044	0.006	17.978	0.022	0.022	0.000	0.000	0.000	0.000
214	A	248	MET	0	-0.027	0.040	23.617	0.009	0.009	0.000	0.000	0.000	0.000
215	A	249	MET	0	0.006	0.028	27.056	0.009	0.009	0.000	0.000	0.000	0.000
216	A	250	PRO	0	0.047	0.041	27.789	0.006	0.006	0.000	0.000	0.000	0.000
217	A	251	GLN	0	-0.013	-0.022	28.747	0.006	0.006	0.000	0.000	0.000	0.000
218	A	252	SER	0	-0.020	-0.036	23.760	0.007	0.007	0.000	0.000	0.000	0.000
219	A	253	LEU	0	-0.049	-0.015	21.796	0.017	0.017	0.000	0.000	0.000	0.000
220	A	254	GLY	0	0.042	0.036	19.045	0.021	0.021	0.000	0.000	0.000	0.000
221	A	255	VAL	0	0.011	0.005	16.392	0.004	0.004	0.000	0.000	0.000	0.000
222	A	256	ILE	0	-0.038	-0.003	14.249	0.008	0.008	0.000	0.000	0.000	0.000
223	A	257	GLY	0	0.055	0.011	12.758	0.001	0.001	0.000	0.000	0.000	0.000
224	A	258	GLY	0	0.049	0.034	10.281	-0.065	-0.065	0.000	0.000	0.000	0.000
225	A	259	LYS	1	0.863	0.935	8.822	1.135	1.135	0.000	0.000	0.000	0.000
226	A	260	PRO	0	0.034	-0.009	8.876	-0.126	-0.126	0.000	0.000	0.000	0.000
227	A	261	ASN	0	-0.053	-0.050	6.305	-0.197	-0.197	0.000	0.000	0.000	0.000
228	A	262	SER	0	-0.018	-0.006	4.040	-0.399	-0.277	-0.001	-0.008	-0.113	0.000
229	A	263	ALA	0	-0.021	-0.007	5.518	0.223	0.223	0.000	0.000	0.000	0.000
230	A	264	HIS	1	0.872	0.923	4.987	1.422	1.422	0.000	0.000	0.000	0.000
231	A	265	TYR	0	-0.004	-0.026	9.510	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	266	PHE	0	0.049	0.010	11.543	0.033	0.033	0.000	0.000	0.000	0.000
233	A	267	ILE	0	-0.013	-0.022	14.739	0.032	0.032	0.000	0.000	0.000	0.000
234	A	268	GLY	0	0.040	-0.006	17.390	0.023	0.023	0.000	0.000	0.000	0.000
235	A	269	TYR	0	-0.053	-0.035	18.009	-0.035	-0.035	0.000	0.000	0.000	0.000
236	A	270	VAL	0	0.029	0.013	19.385	0.038	0.038	0.000	0.000	0.000	0.000
237	A	271	GLY	0	0.058	0.050	20.753	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	272	GLU	-1	-0.826	-0.910	21.220	-0.239	-0.239	0.000	0.000	0.000	0.000
239	A	273	GLU	-1	-0.846	-0.904	15.497	-0.474	-0.474	0.000	0.000	0.000	0.000
240	A	274	LEU	0	-0.022	-0.010	14.707	0.064	0.064	0.000	0.000	0.000	0.000
241	A	275	ILE	0	0.017	0.004	14.777	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	276	TYR	0	-0.058	-0.047	6.983	0.050	0.050	0.000	0.000	0.000	0.000
243	A	277	LEU	0	-0.006	0.004	11.472	0.066	0.066	0.000	0.000	0.000	0.000
244	A	278	ASP	-1	-0.761	-0.892	4.868	1.607	1.639	-0.001	-0.006	-0.024	0.000
245	A	279	PRO	0	0.029	0.023	6.625	0.295	0.295	0.000	0.000	0.000	0.000
246	A	280	HIS	0	-0.042	-0.030	2.145	-3.548	-1.801	2.519	-1.652	-2.615	0.008
247	A	281	THR	0	0.015	-0.013	2.428	1.488	2.851	1.762	-1.548	-1.577	-0.021
248	A	282	THR	0	-0.006	-0.019	4.996	-0.785	-0.739	-0.001	-0.004	-0.042	0.000
249	A	283	GLN	0	-0.057	-0.033	7.983	-0.176	-0.176	0.000	0.000	0.000	0.000
250	A	284	PRO	0	-0.008	-0.023	11.296	-0.071	-0.071	0.000	0.000	0.000	0.000
251	A	285	ALA	0	-0.001	0.009	14.799	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	286	VAL	0	0.023	0.020	16.795	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	287	GLU	-1	-0.940	-0.975	19.525	0.408	0.408	0.000	0.000	0.000	0.000
254	A	288	PRO	0	-0.082	-0.054	22.907	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	289	THR	0	-0.002	-0.004	24.797	0.003	0.003	0.000	0.000	0.000	0.000
256	A	290	ASP	-1	-0.902	-0.911	27.514	0.188	0.188	0.000	0.000	0.000	0.000
257	A	291	GLY	0	-0.052	-0.032	30.879	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	292	CYS	0	-0.098	-0.063	30.620	0.008	0.008	0.000	0.000	0.000	0.000
259	A	293	PHE	0	-0.005	-0.011	25.867	0.008	0.008	0.000	0.000	0.000	0.000
260	A	294	ILE	0	0.032	0.021	22.286	0.003	0.003	0.000	0.000	0.000	0.000
261	A	295	PRO	0	-0.012	0.002	22.010	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	296	ASP	-1	-0.721	-0.837	20.230	0.333	0.333	0.000	0.000	0.000	0.000
263	A	297	GLU	-1	-0.845	-0.913	17.729	0.522	0.522	0.000	0.000	0.000	0.000
264	A	298	SER	0	-0.024	-0.024	14.307	0.024	0.024	0.000	0.000	0.000	0.000
265	A	299	PHE	0	-0.039	-0.012	14.002	0.114	0.114	0.000	0.000	0.000	0.000
266	A	300	HIS	1	0.851	0.923	15.817	-0.388	-0.388	0.000	0.000	0.000	0.000
267	A	301	CYS	0	-0.004	0.011	12.753	0.072	0.072	0.000	0.000	0.000	0.000
268	A	302	GLN	0	0.018	-0.014	14.130	-0.087	-0.087	0.000	0.000	0.000	0.000
269	A	303	HIS	1	0.834	0.929	9.378	-0.499	-0.499	0.000	0.000	0.000	0.000
270	A	304	PRO	0	0.075	0.027	13.224	0.005	0.005	0.000	0.000	0.000	0.000
271	A	305	PRO	0	0.011	0.015	13.015	0.006	0.006	0.000	0.000	0.000	0.000
272	A	306	CYS	0	-0.006	0.007	8.129	0.006	0.006	0.000	0.000	0.000	0.000
273	A	307	ARG	1	0.891	0.935	11.582	0.368	0.368	0.000	0.000	0.000	0.000
274	A	308	MET	0	-0.025	0.009	10.509	-0.161	-0.161	0.000	0.000	0.000	0.000
275	A	309	SER	0	0.058	0.007	12.955	0.101	0.101	0.000	0.000	0.000	0.000
276	A	310	ILE	0	-0.050	-0.025	15.094	-0.060	-0.060	0.000	0.000	0.000	0.000
277	A	311	ALA	0	0.045	0.016	17.282	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	312	GLU	-1	-0.865	-0.908	12.320	-0.798	-0.798	0.000	0.000	0.000	0.000
279	A	313	LEU	0	-0.129	-0.050	12.940	-0.124	-0.124	0.000	0.000	0.000	0.000
280	A	314	ASP	-1	-0.860	-0.945	12.449	-0.632	-0.632	0.000	0.000	0.000	0.000
281	A	315	PRO	0	0.050	0.042	14.349	0.046	0.046	0.000	0.000	0.000	0.000
282	A	316	SER	0	-0.063	-0.004	16.208	0.083	0.083	0.000	0.000	0.000	0.000
283	A	317	ILE	0	-0.010	-0.017	15.753	-0.037	-0.037	0.000	0.000	0.000	0.000
284	A	318	ALA	0	0.000	-0.007	17.655	0.028	0.028	0.000	0.000	0.000	0.000
285	A	319	VAL	0	0.013	0.021	18.978	0.002	0.002	0.000	0.000	0.000	0.000
286	A	320	GLY	0	0.021	0.002	21.465	0.014	0.014	0.000	0.000	0.000	0.000
287	A	321	PHE	0	0.018	-0.004	23.056	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	322	PHE	0	-0.008	-0.021	26.260	0.011	0.011	0.000	0.000	0.000	0.000
289	A	323	CYS	0	0.000	0.015	28.166	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	324	LYS	1	0.882	0.954	31.984	-0.056	-0.056	0.000	0.000	0.000	0.000
291	A	325	THR	0	-0.008	-0.039	33.607	0.002	0.002	0.000	0.000	0.000	0.000
292	A	326	GLU	-1	-0.746	-0.851	36.536	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	327	ASP	-1	-0.874	-0.937	38.804	0.000	0.000	0.000	0.000	0.000	0.000
294	A	328	ASP	-1	-0.848	-0.892	33.792	0.013	0.013	0.000	0.000	0.000	0.000
295	A	329	PHE	0	0.025	-0.012	33.437	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	330	ASN	0	0.014	0.006	35.515	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	331	ASP	-1	-0.822	-0.907	35.178	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	332	TRP	0	0.013	-0.004	28.814	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	333	CYS	0	-0.047	-0.029	33.778	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	334	GLN	0	-0.076	-0.041	35.921	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	335	GLN	0	-0.031	-0.034	32.361	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	336	VAL	0	0.025	0.023	31.105	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	337	LYS	1	0.921	0.966	33.529	0.032	0.032	0.000	0.000	0.000	0.000
304	A	338	LYS	1	0.944	0.974	35.986	0.051	0.051	0.000	0.000	0.000	0.000
305	A	339	LEU	0	0.050	0.017	29.561	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	340	SER	0	-0.076	-0.020	33.791	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	341	LEU	0	-0.054	-0.035	35.741	0.003	0.003	0.000	0.000	0.000	0.000
308	A	342	LEU	0	-0.022	-0.013	34.610	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	343	GLY	0	-0.015	0.000	34.994	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	344	GLY	0	0.086	0.005	31.376	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	345	ALA	0	-0.046	-0.008	30.479	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	346	LEU	0	-0.001	0.032	29.215	0.007	0.007	0.000	0.000	0.000	0.000
313	A	347	PRO	0	0.044	0.056	29.638	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	348	MET	0	0.016	0.003	23.221	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	349	PHE	0	-0.010	-0.004	26.365	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	350	GLU	-1	-0.866	-0.934	30.016	-0.094	-0.094	0.000	0.000	0.000	0.000
317	A	351	LEU	0	-0.069	-0.025	33.598	0.005	0.005	0.000	0.000	0.000	0.000
318	A	352	VAL	0	0.034	0.012	35.579	0.000	0.000	0.000	0.000	0.000	0.000
319	A	353	GLU	-1	-0.806	-0.878	38.672	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	354	GLN	0	-0.038	-0.041	41.098	0.002	0.002	0.000	0.000	0.000	0.000
321	A	355	GLN	0	0.090	0.041	36.856	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	356	PRO	0	-0.007	-0.003	41.090	0.004	0.004	0.000	0.000	0.000	0.000
323	A	357	SER	0	-0.022	-0.009	39.984	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	358	HIS	0	-0.037	-0.021	41.808	0.004	0.004	0.000	0.000	0.000	0.000
325	A	359	LEU	0	-0.011	0.001	40.575	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	360	ALA	0	0.019	-0.002	37.100	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	361	CYS	0	-0.030	0.018	32.537	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	362	PRO	0	-0.085	-0.040	29.388	0.002	0.002	0.000	0.000	0.000	0.000
329	A	363	ASP	-1	-0.925	-0.969	27.803	-0.079	-0.079	0.000	0.000	0.000	0.000
330	A	364	VAL	0	0.067	0.008	29.064	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	365	LEU	0	-0.059	-0.022	23.131	0.003	0.003	0.000	0.000	0.000	0.000
332	A	366	ASN	0	-0.039	-0.021	27.182	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	367	LEU	0	0.010	0.009	24.212	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	368	SER	0	-0.058	-0.019	27.959	0.009	0.009	0.000	0.000	0.000	0.000
335	A	369	LEU	0	-0.021	-0.011	28.130	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	370	ASP	-1	-0.836	-0.911	29.265	-0.197	-0.197	0.000	0.000	0.000	0.000
337	A	371	SER	0	-0.084	-0.008	31.138	0.000	0.000	0.000	0.000	0.000	0.000
338	A	372	SER	0	-0.039	-0.048	29.964	0.003	0.003	0.000	0.000	0.000	0.000
339	A	373	ASP	-1	-0.874	-0.957	25.662	-0.274	-0.274	0.000	0.000	0.000	0.000

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