FMO DATABASE

FMODB ID: LNJ19

Calculation Name: 2C0Y-A-Xray372

Preferred Name: Cathepsin S

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2C0Y

Chain ID: A

ChEMBL ID: CHEMBL2954

UniProt ID: P25774

Base Structure: X-ray

Registration Date: 2023-09-21

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	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4870992.606123
FMO2-HF: Nuclear repulsion	4743538.115711
FMO2-HF: Total energy	-127454.490412
FMO2-MP2: Total energy	-127819.406342

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-5.743	-2.029	4.191	-2.855	-5.049	-0.005

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.002

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	5	LYS	1	0.835	0.908	2.728	-1.345	1.757	1.000	-1.854	-2.248	-0.007
4	A	6	ASP	-1	-0.784	-0.877	5.063	-0.676	-0.558	-0.001	-0.004	-0.113	0.000
5	A	7	PRO	0	-0.025	-0.030	7.221	0.128	0.128	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.044	-0.034	10.622	0.127	0.127	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.002	-0.006	8.538	0.092	0.092	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.815	-0.878	11.203	-0.958	-0.958	0.000	0.000	0.000	0.000
9	A	11	HIS	0	0.035	0.018	13.104	0.022	0.022	0.000	0.000	0.000	0.000
10	A	12	HIS	0	0.067	0.020	14.196	0.008	0.008	0.000	0.000	0.000	0.000
11	A	13	TRP	0	0.000	0.003	11.678	0.011	0.011	0.000	0.000	0.000	0.000
12	A	14	HIS	0	-0.012	-0.006	13.772	0.020	0.020	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.011	-0.011	16.850	0.043	0.043	0.000	0.000	0.000	0.000
14	A	16	TRP	0	-0.039	-0.010	14.943	0.018	0.018	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.853	0.916	14.771	0.557	0.557	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.961	0.985	18.076	0.216	0.216	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.073	-0.042	20.939	0.027	0.027	0.000	0.000	0.000	0.000
18	A	20	TYR	0	-0.027	-0.020	19.126	0.032	0.032	0.000	0.000	0.000	0.000
19	A	21	GLY	0	-0.013	0.013	22.031	0.013	0.013	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.772	0.883	16.932	0.164	0.164	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.017	-0.019	19.462	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.062	-0.064	14.214	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.946	0.963	17.163	0.124	0.124	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.881	-0.909	16.389	-0.121	-0.121	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.971	0.968	15.002	0.280	0.280	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.027	-0.030	10.534	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.761	-0.863	10.288	-0.363	-0.363	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.768	-0.874	10.819	-0.712	-0.712	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.007	-0.006	7.346	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.029	0.014	6.326	-0.438	-0.438	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.765	0.849	7.361	0.249	0.249	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.760	0.859	7.077	1.232	1.232	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.010	-0.002	2.068	-0.996	-0.787	3.195	-0.992	-2.412	0.002
34	A	36	ILE	0	-0.080	-0.022	5.285	0.469	0.556	-0.001	-0.001	-0.085	0.000
35	A	37	TRP	0	0.030	0.010	7.777	0.103	0.103	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.777	-0.876	5.008	-1.775	-1.719	-0.001	-0.001	-0.053	0.000
37	A	39	LYS	1	0.899	0.954	4.472	-1.905	-1.763	-0.001	-0.003	-0.138	0.000
38	A	40	ASN	0	-0.004	-0.019	6.783	0.170	0.170	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.038	0.021	9.756	0.044	0.044	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.966	0.986	6.478	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	43	PHE	0	-0.003	0.002	9.859	0.045	0.045	0.000	0.000	0.000	0.000
42	A	44	VAL	0	0.010	-0.012	12.045	0.002	0.002	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.045	-0.017	12.014	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.016	-0.017	11.227	0.007	0.007	0.000	0.000	0.000	0.000
45	A	47	HIS	0	0.014	0.015	15.204	0.017	0.017	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.016	-0.017	17.685	0.013	0.013	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.004	0.023	17.118	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.806	-0.899	17.715	0.123	0.123	0.000	0.000	0.000	0.000
49	A	51	HIS	0	-0.093	-0.050	21.340	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.073	-0.043	22.823	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	53	MET	0	-0.046	-0.022	21.460	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.004	0.006	25.902	0.005	0.005	0.000	0.000	0.000	0.000
53	A	55	MET	0	-0.039	0.000	21.605	0.003	0.003	0.000	0.000	0.000	0.000
54	A	56	HIS	1	0.783	0.881	20.409	-0.081	-0.081	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.026	-0.019	25.892	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	58	TYR	0	-0.015	-0.017	21.938	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.742	-0.831	22.235	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.002	-0.004	17.072	0.007	0.007	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.027	0.006	18.715	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	62	MET	0	-0.037	0.007	12.207	0.036	0.036	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.043	0.027	16.837	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	64	HIS	0	0.085	0.025	17.981	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.007	0.002	17.777	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	66	GLY	0	-0.019	-0.006	14.569	0.028	0.028	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.775	-0.856	11.920	-0.218	-0.218	0.000	0.000	0.000	0.000
66	A	68	MET	0	-0.043	0.002	12.888	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	69	THR	0	0.019	-0.024	11.460	0.082	0.082	0.000	0.000	0.000	0.000
68	A	70	SER	0	0.014	-0.010	12.214	0.037	0.037	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.937	-0.959	13.876	0.083	0.083	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.750	-0.837	15.638	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.006	-0.004	15.261	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	74	MET	0	0.017	0.009	18.079	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.010	0.016	20.032	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.031	0.012	20.745	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	77	MET	0	-0.094	-0.037	21.516	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.022	-0.026	23.689	0.010	0.010	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.038	-0.017	26.169	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.058	-0.011	28.707	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.907	0.975	30.805	-0.075	-0.075	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.016	-0.009	32.545	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.001	0.018	35.050	0.004	0.004	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.024	-0.008	37.581	0.006	0.006	0.000	0.000	0.000	0.000
83	A	85	GLN	0	0.024	-0.005	37.557	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	86	TRP	0	0.017	0.000	39.577	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	87	GLN	0	-0.030	-0.010	41.502	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.804	0.912	40.122	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	89	ASN	0	0.008	0.010	44.657	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.049	-0.027	44.214	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.020	0.005	48.064	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	92	TYR	0	-0.043	-0.044	48.823	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.895	0.955	50.970	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	94	SER	0	0.036	0.021	51.534	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.028	-0.021	53.040	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.008	-0.005	54.390	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	ASN	0	-0.002	-0.022	56.029	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.785	0.879	48.522	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	99	ILE	0	0.049	0.023	52.656	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.058	-0.012	47.451	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	PRO	0	0.062	0.045	47.711	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.846	-0.929	45.341	0.024	0.024	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.059	-0.040	42.902	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.045	-0.019	42.622	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.716	-0.841	39.865	0.009	0.009	0.000	0.000	0.000	0.000
104	A	106	TRP	0	-0.011	-0.027	42.241	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	107	ARG	1	0.841	0.899	35.348	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.876	-0.926	42.277	0.004	0.004	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.844	0.923	45.047	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.017	0.020	45.159	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	CYS	0	-0.082	-0.048	44.943	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.017	0.000	38.531	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.065	-0.055	39.310	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.776	-0.886	36.544	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.065	-0.018	30.963	0.004	0.004	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.892	0.962	32.664	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	TYR	0	0.036	-0.001	23.596	0.004	0.004	0.000	0.000	0.000	0.000
116	A	118	GLN	0	0.012	-0.005	26.363	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.028	0.026	24.986	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.002	0.000	22.598	0.005	0.005	0.000	0.000	0.000	0.000
119	A	121	CYS	0	-0.064	-0.023	24.021	0.007	0.007	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.069	0.052	26.999	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.014	-0.019	27.562	0.003	0.003	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.011	0.000	28.639	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	125	TRP	0	0.006	0.007	30.714	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.025	0.020	33.737	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	127	PHE	0	0.009	-0.013	31.163	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.042	-0.029	34.209	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.000	-0.001	35.849	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.035	0.004	37.713	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.017	0.024	38.404	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.008	-0.009	39.340	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.036	-0.030	41.653	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.791	-0.880	40.173	0.003	0.003	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.006	0.010	43.715	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	136	GLN	0	-0.020	-0.019	45.393	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.002	0.003	47.389	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.846	0.949	47.533	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.019	0.008	48.807	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.924	0.981	51.654	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.058	-0.050	51.899	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.052	0.042	52.871	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.877	0.943	50.264	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.025	-0.015	43.308	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.008	-0.010	45.360	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	146	SER	0	0.020	0.021	40.065	0.002	0.002	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.036	-0.013	41.458	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.006	-0.025	39.958	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.050	0.023	35.559	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	GLN	0	0.010	-0.006	34.623	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	ASN	0	0.032	0.016	37.240	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.062	-0.029	38.119	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	VAL	0	-0.030	-0.015	33.640	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.714	-0.819	36.452	0.009	0.009	0.000	0.000	0.000	0.000
153	A	155	CYS	0	-0.096	-0.022	38.638	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.045	0.005	40.009	0.003	0.003	0.000	0.000	0.000	0.000
155	A	157	THR	0	0.057	-0.007	38.072	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.834	-0.901	37.473	0.041	0.041	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.837	0.945	40.294	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.094	-0.090	41.244	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.011	-0.006	39.080	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.082	-0.032	36.042	0.010	0.010	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.948	0.950	32.533	-0.072	-0.072	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.110	0.062	32.310	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	ASN	0	-0.060	-0.035	27.979	0.012	0.012	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.039	0.027	29.187	0.010	0.010	0.000	0.000	0.000	0.000
165	A	168	GLY	0	-0.013	-0.015	30.954	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	169	PHE	0	-0.005	-0.008	33.978	0.006	0.006	0.000	0.000	0.000	0.000
167	A	170	MET	0	0.039	0.018	35.278	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	171	THR	0	0.019	0.022	38.648	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	172	THR	0	0.027	0.022	39.497	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.023	0.020	39.214	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	174	PHE	0	-0.004	-0.020	41.350	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.027	-0.027	44.285	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	176	TYR	0	0.024	0.010	43.537	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	177	ILE	0	-0.004	0.008	43.072	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.038	-0.009	46.841	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.820	-0.885	48.765	0.025	0.025	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.089	-0.056	47.757	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	181	LYS	1	0.920	0.970	49.846	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	182	GLY	0	-0.027	-0.028	49.780	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.022	0.018	42.002	0.001	0.001	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.742	-0.866	44.579	0.002	0.002	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.009	-0.022	44.298	0.001	0.001	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.881	-0.981	38.235	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	187	ALA	0	-0.025	-0.010	41.013	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	SER	0	0.002	0.012	42.818	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.094	-0.063	39.612	0.000	0.000	0.000	0.000	0.000	0.000
187	A	190	PRO	0	0.040	0.046	37.650	0.003	0.003	0.000	0.000	0.000	0.000
188	A	191	TYR	0	-0.024	-0.048	29.233	0.004	0.004	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.895	0.947	33.164	0.009	0.009	0.000	0.000	0.000	0.000
190	A	193	ALA	0	-0.021	-0.004	28.304	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	194	MET	0	0.000	-0.013	29.102	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.767	-0.859	31.377	0.032	0.032	0.000	0.000	0.000	0.000
193	A	196	GLN	0	-0.044	-0.036	33.632	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	197	LYS	1	0.900	0.940	36.779	0.002	0.002	0.000	0.000	0.000	0.000
195	A	199	GLN	0	-0.011	-0.024	41.622	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	200	TYR	0	0.018	0.010	44.258	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	ASP	-1	-0.815	-0.920	46.203	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	202	SER	0	-0.031	-0.012	49.177	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	LYS	1	0.876	0.944	51.900	0.007	0.007	0.000	0.000	0.000	0.000
200	A	204	TYR	0	-0.028	-0.020	48.528	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	205	ARG	1	0.882	0.959	48.774	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	206	ALA	0	-0.024	-0.010	47.022	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	207	ALA	0	-0.028	-0.019	47.281	0.000	0.000	0.000	0.000	0.000	0.000
204	A	208	THR	0	0.037	0.006	49.388	0.000	0.000	0.000	0.000	0.000	0.000
205	A	209	CYS	0	-0.056	-0.018	47.717	0.001	0.001	0.000	0.000	0.000	0.000
206	A	210	SER	0	-0.049	-0.043	49.840	0.000	0.000	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.881	0.931	50.447	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	212	TYR	0	0.014	0.000	45.531	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	THR	0	-0.057	-0.006	46.852	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	GLU	-1	-0.803	-0.905	42.747	0.051	0.051	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.018	-0.018	43.118	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	216	PRO	0	0.023	0.002	43.409	0.003	0.003	0.000	0.000	0.000	0.000
213	A	217	TYR	0	0.026	0.007	36.537	0.001	0.001	0.000	0.000	0.000	0.000
214	A	218	GLY	0	-0.017	-0.009	38.777	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.853	0.917	39.739	-0.046	-0.046	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.720	-0.868	37.237	0.059	0.059	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.735	-0.835	41.182	0.040	0.040	0.000	0.000	0.000	0.000
218	A	222	VAL	0	-0.008	-0.015	44.729	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	223	LEU	0	0.006	0.016	38.458	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	224	LYS	1	0.939	0.983	43.025	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.769	-0.864	43.926	0.028	0.028	0.000	0.000	0.000	0.000
222	A	226	ALA	0	0.034	0.020	44.980	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	227	VAL	0	0.020	0.017	41.147	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	228	ALA	0	-0.018	0.000	44.452	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	229	ASN	0	-0.052	-0.030	47.187	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	230	LYS	1	0.819	0.923	47.696	-0.026	-0.026	0.000	0.000	0.000	0.000
227	A	231	GLY	0	0.057	0.029	45.940	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	232	PRO	0	-0.044	-0.034	40.593	0.003	0.003	0.000	0.000	0.000	0.000
229	A	233	VAL	0	-0.057	-0.010	40.547	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	SER	0	0.013	0.009	37.844	0.000	0.000	0.000	0.000	0.000	0.000
231	A	235	VAL	0	-0.017	-0.012	34.130	0.002	0.002	0.000	0.000	0.000	0.000
232	A	236	GLY	0	0.032	0.012	32.439	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	237	VAL	0	0.003	-0.003	28.253	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	238	ASP	-1	-0.713	-0.839	24.824	0.176	0.176	0.000	0.000	0.000	0.000
235	A	239	ALA	0	0.033	0.000	24.198	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.901	0.988	20.679	-0.225	-0.225	0.000	0.000	0.000	0.000
237	A	241	HIS	1	0.767	0.855	18.838	-0.163	-0.163	0.000	0.000	0.000	0.000
238	A	242	PRO	0	0.064	0.035	14.668	-0.030	-0.030	0.000	0.000	0.000	0.000
239	A	243	SER	0	-0.003	-0.031	16.907	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	244	PHE	0	0.026	0.007	19.341	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	245	PHE	0	0.009	-0.018	16.814	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	246	LEU	0	0.002	0.001	14.344	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	247	TYR	0	-0.010	0.003	18.998	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	248	ARG	1	0.802	0.886	21.169	0.032	0.032	0.000	0.000	0.000	0.000
245	A	249	SER	0	-0.013	-0.014	23.772	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	250	GLY	0	0.050	0.024	26.401	0.006	0.006	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.042	-0.011	29.062	0.002	0.002	0.000	0.000	0.000	0.000
248	A	252	TYR	0	-0.012	-0.025	22.307	0.003	0.003	0.000	0.000	0.000	0.000
249	A	253	TYR	0	0.007	-0.016	26.232	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.759	-0.814	20.894	0.184	0.184	0.000	0.000	0.000	0.000
251	A	255	PRO	0	0.024	0.008	23.042	0.000	0.000	0.000	0.000	0.000	0.000
252	A	256	SER	0	-0.042	-0.040	21.375	0.008	0.008	0.000	0.000	0.000	0.000
253	A	257	CYS	0	-0.100	-0.049	23.447	0.006	0.006	0.000	0.000	0.000	0.000
254	A	258	THR	0	-0.037	-0.025	25.765	0.003	0.003	0.000	0.000	0.000	0.000
255	A	259	GLN	0	0.021	-0.011	28.070	0.001	0.001	0.000	0.000	0.000	0.000
256	A	260	ASN	0	-0.049	-0.014	27.665	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	261	VAL	0	-0.054	-0.024	27.811	0.010	0.010	0.000	0.000	0.000	0.000
258	A	262	ASN	0	-0.031	-0.026	25.192	0.001	0.001	0.000	0.000	0.000	0.000
259	A	263	HIS	0	0.020	0.008	26.269	0.004	0.004	0.000	0.000	0.000	0.000
260	A	264	GLY	0	0.032	0.014	28.327	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	265	VAL	0	-0.012	-0.005	29.871	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	266	LEU	0	0.013	0.030	32.763	0.000	0.000	0.000	0.000	0.000	0.000
263	A	267	VAL	0	0.003	0.024	35.740	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	268	VAL	0	0.026	-0.009	37.086	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	269	GLY	0	0.057	0.010	38.999	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	270	TYR	0	-0.102	-0.054	38.532	0.005	0.005	0.000	0.000	0.000	0.000
267	A	271	GLY	0	0.061	0.041	38.790	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.879	-0.944	37.692	0.028	0.028	0.000	0.000	0.000	0.000
269	A	273	LEU	0	-0.004	0.016	32.604	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	274	ASN	0	-0.018	-0.021	34.498	0.001	0.001	0.000	0.000	0.000	0.000
271	A	275	GLY	0	0.048	0.036	37.609	0.002	0.002	0.000	0.000	0.000	0.000
272	A	276	LYS	1	0.889	0.947	32.564	-0.045	-0.045	0.000	0.000	0.000	0.000
273	A	277	GLU	-1	-0.728	-0.847	35.973	0.037	0.037	0.000	0.000	0.000	0.000
274	A	278	TYR	0	-0.024	-0.030	33.876	0.004	0.004	0.000	0.000	0.000	0.000
275	A	279	TRP	0	-0.006	-0.019	34.429	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	280	LEU	0	-0.035	-0.025	34.102	0.001	0.001	0.000	0.000	0.000	0.000
277	A	281	VAL	0	-0.013	-0.020	31.653	0.000	0.000	0.000	0.000	0.000	0.000
278	A	282	LYS	1	0.889	0.958	32.222	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	283	ASN	0	0.018	0.016	26.000	0.008	0.008	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.011	-0.009	29.062	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	285	TRP	0	-0.031	-0.022	23.021	0.000	0.000	0.000	0.000	0.000	0.000
282	A	286	GLY	0	0.025	0.001	26.025	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	287	HIS	0	0.001	-0.027	28.548	0.002	0.002	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.014	0.004	24.764	0.003	0.003	0.000	0.000	0.000	0.000
285	A	289	PHE	0	-0.028	0.002	22.938	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	290	GLY	0	-0.019	-0.005	24.324	0.003	0.003	0.000	0.000	0.000	0.000
287	A	291	GLU	-1	-0.749	-0.840	26.062	0.001	0.001	0.000	0.000	0.000	0.000
288	A	292	GLU	-1	-0.898	-0.942	29.410	-0.026	-0.026	0.000	0.000	0.000	0.000
289	A	293	GLY	0	-0.004	-0.007	28.944	0.001	0.001	0.000	0.000	0.000	0.000
290	A	294	TYR	0	-0.072	-0.053	29.907	0.010	0.010	0.000	0.000	0.000	0.000
291	A	295	ILE	0	0.031	0.015	25.753	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	296	ARG	1	0.805	0.885	29.485	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	297	MET	0	0.002	0.022	28.308	0.004	0.004	0.000	0.000	0.000	0.000
294	A	298	ALA	0	-0.014	-0.002	30.562	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	299	ARG	1	0.770	0.899	32.474	-0.034	-0.034	0.000	0.000	0.000	0.000
296	A	300	ASN	0	-0.066	-0.053	36.133	0.000	0.000	0.000	0.000	0.000	0.000
297	A	301	LYS	1	0.829	0.903	33.249	-0.057	-0.057	0.000	0.000	0.000	0.000
298	A	302	GLY	0	0.029	0.025	33.738	0.006	0.006	0.000	0.000	0.000	0.000
299	A	303	ASN	0	0.013	0.006	34.656	0.004	0.004	0.000	0.000	0.000	0.000
300	A	304	HIS	0	0.081	0.051	27.719	0.007	0.007	0.000	0.000	0.000	0.000
301	A	306	GLY	0	0.061	0.013	29.657	0.001	0.001	0.000	0.000	0.000	0.000
302	A	307	ILE	0	-0.012	0.018	32.698	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	308	ALA	0	0.022	-0.003	34.029	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	309	SER	0	-0.052	-0.026	34.485	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	310	PHE	0	0.019	0.006	34.337	0.000	0.000	0.000	0.000	0.000	0.000
306	A	311	PRO	0	0.015	0.030	38.180	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	312	SER	0	0.020	0.005	40.155	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	313	TYR	0	-0.004	-0.015	41.831	0.000	0.000	0.000	0.000	0.000	0.000
309	A	314	PRO	0	0.021	0.032	43.450	0.000	0.000	0.000	0.000	0.000	0.000
310	A	315	GLU	-1	-0.760	-0.880	46.460	0.021	0.021	0.000	0.000	0.000	0.000
311	A	316	ILE	0	0.024	0.042	49.094	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)