FMO DATABASE

FMODB ID: 98G32

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4871882.68109
FMO2-HF: Nuclear repulsion	4744427.603462
FMO2-HF: Total energy	-127455.077628
FMO2-MP2: Total energy	-127819.893339

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.
-4.423	-1.886	5.436	-2.949	-5.023	-0.003

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 : 0.013 / q_NPA : 0.004

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	0.840	0.909	2.774	-0.823	1.970	0.883	-1.668	-2.008	-0.007
4	A	6	ASP	-1	-0.791	-0.875	5.122	-0.666	-0.549	-0.001	-0.003	-0.112	0.000
5	A	7	PRO	0	-0.030	-0.036	7.212	0.079	0.079	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.044	-0.043	10.625	0.119	0.119	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.004	0.007	8.583	0.081	0.081	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.799	-0.870	11.269	-0.868	-0.868	0.000	0.000	0.000	0.000
9	A	11	HIS	0	0.022	0.017	13.199	0.024	0.024	0.000	0.000	0.000	0.000
10	A	12	HIS	0	0.061	0.013	14.311	0.002	0.002	0.000	0.000	0.000	0.000
11	A	13	TRP	0	-0.009	-0.006	11.939	0.017	0.017	0.000	0.000	0.000	0.000
12	A	14	HIS	0	0.001	0.003	14.017	0.025	0.025	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.009	-0.006	17.145	0.038	0.038	0.000	0.000	0.000	0.000
14	A	16	TRP	0	-0.035	-0.008	14.887	0.018	0.018	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.853	0.903	14.822	0.473	0.473	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.946	0.979	18.159	0.180	0.180	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.072	-0.047	20.909	0.022	0.022	0.000	0.000	0.000	0.000
18	A	20	TYR	0	-0.023	-0.010	19.330	0.029	0.029	0.000	0.000	0.000	0.000
19	A	21	GLY	0	-0.011	0.006	21.844	0.008	0.008	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.775	0.876	16.953	0.104	0.104	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.059	-0.026	18.959	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.037	-0.059	14.110	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.922	0.953	17.290	0.120	0.120	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.884	-0.912	16.270	-0.098	-0.098	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.955	0.965	15.033	0.264	0.264	0.000	0.000	0.000	0.000
26	A	28	ASN	0	0.008	-0.011	10.354	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.755	-0.872	10.294	-0.318	-0.318	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.763	-0.868	10.885	-0.584	-0.584	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.004	0.001	7.186	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.015	0.007	6.444	-0.371	-0.371	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.763	0.853	7.377	0.221	0.221	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.782	0.871	7.093	1.079	1.079	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.008	0.003	1.985	-0.471	-1.076	4.556	-1.274	-2.678	0.004
34	A	36	ILE	0	-0.090	-0.023	5.074	0.770	0.866	-0.001	-0.001	-0.093	0.000
35	A	37	TRP	0	0.038	0.020	7.895	0.062	0.062	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.776	-0.879	5.240	-1.382	-1.382	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.866	0.940	4.528	-2.198	-2.062	-0.001	-0.003	-0.132	0.000
38	A	40	ASN	0	0.010	-0.012	7.151	0.123	0.123	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.022	0.010	10.125	0.016	0.016	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.963	0.976	6.471	-0.077	-0.077	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.013	0.005	10.128	0.026	0.026	0.000	0.000	0.000	0.000
42	A	44	VAL	0	0.002	-0.005	12.434	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.037	-0.014	12.152	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.023	-0.007	11.620	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	HIS	0	0.022	0.017	15.471	0.007	0.007	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.018	-0.019	17.972	0.008	0.008	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.004	0.021	17.507	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.812	-0.911	17.661	0.148	0.148	0.000	0.000	0.000	0.000
49	A	51	HIS	0	-0.103	-0.063	21.516	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.066	-0.040	22.921	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	53	MET	0	-0.034	-0.013	21.391	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.014	0.011	25.903	0.004	0.004	0.000	0.000	0.000	0.000
53	A	55	MET	0	-0.044	-0.004	21.575	0.002	0.002	0.000	0.000	0.000	0.000
54	A	56	HIS	1	0.781	0.878	20.454	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.020	-0.012	25.864	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	58	TYR	0	-0.049	-0.040	22.413	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.742	-0.820	22.509	0.022	0.022	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.000	0.006	17.375	0.008	0.008	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.018	-0.002	18.799	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	62	MET	0	-0.041	0.015	12.652	0.034	0.034	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.044	0.027	17.262	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	64	HIS	0	0.061	0.010	18.357	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.010	0.006	17.911	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	66	GLY	0	-0.005	-0.004	14.820	0.035	0.035	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.768	-0.853	11.878	-0.117	-0.117	0.000	0.000	0.000	0.000
66	A	68	MET	0	-0.033	0.008	12.896	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	69	THR	0	0.012	-0.032	11.493	0.094	0.094	0.000	0.000	0.000	0.000
68	A	70	SER	0	0.000	-0.021	12.269	0.021	0.021	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.928	-0.945	14.065	0.120	0.120	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.763	-0.836	15.568	0.021	0.021	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.009	0.001	15.595	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	74	MET	0	0.015	0.013	18.132	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.009	0.013	20.067	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.004	-0.005	20.945	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	77	MET	0	-0.037	-0.007	21.554	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.015	-0.009	23.786	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.050	-0.047	26.033	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.071	-0.032	28.341	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.857	0.937	30.489	-0.080	-0.080	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.012	0.004	33.031	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.009	0.022	35.440	0.003	0.003	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.032	-0.006	38.152	0.006	0.006	0.000	0.000	0.000	0.000
83	A	85	GLN	0	0.015	-0.011	37.749	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	86	TRP	0	0.007	0.002	39.815	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	87	GLN	0	-0.012	-0.001	41.419	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.800	0.906	40.154	-0.067	-0.067	0.000	0.000	0.000	0.000
87	A	89	ASN	0	0.018	0.015	44.619	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.071	-0.038	44.144	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.005	-0.004	47.893	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	92	TYR	0	-0.088	-0.057	48.503	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.927	0.972	50.603	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	94	SER	0	0.030	0.014	51.744	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.034	-0.019	53.270	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.001	-0.002	54.713	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	ASN	0	-0.005	-0.024	56.490	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.788	0.883	48.763	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	99	ILE	0	0.055	0.033	53.214	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.044	-0.021	47.742	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	PRO	0	0.068	0.052	48.059	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.797	-0.895	45.401	0.033	0.033	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.061	-0.041	43.019	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.041	-0.009	42.904	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.759	-0.856	39.909	0.023	0.023	0.000	0.000	0.000	0.000
104	A	106	TRP	0	0.008	-0.018	42.412	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	107	ARG	1	0.844	0.899	35.434	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.843	-0.911	42.575	0.015	0.015	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.856	0.928	45.310	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.040	0.039	45.565	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	CYS	0	-0.093	-0.059	45.334	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.034	0.002	38.964	0.003	0.003	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.074	-0.061	39.308	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.772	-0.885	36.315	0.001	0.001	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.090	-0.014	30.775	0.004	0.004	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.860	0.942	32.920	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	117	TYR	0	0.028	-0.009	23.745	0.005	0.005	0.000	0.000	0.000	0.000
116	A	118	GLN	0	0.023	0.001	26.279	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.042	0.032	24.842	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.001	0.008	22.596	0.007	0.007	0.000	0.000	0.000	0.000
119	A	121	CYS	0	-0.074	-0.034	23.754	0.006	0.006	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.084	0.061	26.579	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.004	-0.016	27.500	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.024	-0.010	28.748	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	125	TRP	0	-0.009	0.002	30.833	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.020	0.017	33.886	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	127	PHE	0	0.007	-0.016	31.079	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.024	-0.023	34.163	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.003	0.011	35.812	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.010	-0.009	37.610	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.009	0.012	38.288	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.031	0.008	39.249	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.028	-0.018	41.836	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.773	-0.872	39.940	0.015	0.015	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.023	0.020	43.569	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	136	GLN	0	-0.036	-0.030	45.322	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.012	-0.006	47.400	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.814	0.942	47.449	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.004	-0.011	48.556	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.924	0.985	51.438	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.042	-0.041	51.841	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.056	0.051	53.106	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.882	0.933	50.593	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.005	0.004	43.344	0.002	0.002	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.016	-0.019	45.520	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	146	SER	0	0.028	0.027	40.365	0.002	0.002	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.031	-0.009	41.505	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	SER	0	0.010	-0.009	39.805	0.003	0.003	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.035	0.014	35.264	0.002	0.002	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.020	-0.030	34.390	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	ASN	0	0.022	0.002	37.262	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.046	-0.009	37.920	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	VAL	0	-0.021	-0.011	33.547	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.690	-0.810	36.237	0.019	0.019	0.000	0.000	0.000	0.000
153	A	155	CYS	0	-0.101	-0.025	38.563	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.044	-0.001	39.704	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	THR	0	0.058	0.009	37.695	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.781	-0.888	37.138	0.052	0.052	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.825	0.924	40.172	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.075	-0.067	40.919	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.003	0.007	39.016	0.003	0.003	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.041	-0.005	35.912	0.011	0.011	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.889	0.919	32.743	-0.067	-0.067	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.098	0.059	32.390	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	ASN	0	-0.047	-0.025	27.777	0.013	0.013	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.053	0.038	29.246	0.008	0.008	0.000	0.000	0.000	0.000
165	A	168	GLY	0	-0.010	-0.027	30.893	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	169	PHE	0	-0.002	-0.013	33.936	0.006	0.006	0.000	0.000	0.000	0.000
167	A	170	MET	0	0.038	0.026	35.663	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	171	THR	0	0.010	0.019	38.927	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	172	THR	0	0.021	0.013	39.697	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.024	0.019	39.135	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	174	PHE	0	-0.005	-0.021	41.262	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.018	-0.018	44.360	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	176	TYR	0	0.017	0.004	43.389	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	177	ILE	0	0.002	0.000	42.994	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.046	-0.010	46.806	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.821	-0.880	48.440	0.030	0.030	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.060	-0.032	47.696	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	181	LYS	1	0.918	0.967	49.784	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	182	GLY	0	-0.017	-0.022	49.742	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.017	0.018	41.924	0.002	0.002	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.752	-0.881	44.902	0.010	0.010	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.016	-0.032	44.195	0.001	0.001	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.867	-0.978	38.134	0.007	0.007	0.000	0.000	0.000	0.000
184	A	187	ALA	0	-0.025	-0.006	40.610	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	SER	0	-0.003	0.020	42.723	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.080	-0.061	39.640	0.000	0.000	0.000	0.000	0.000	0.000
187	A	190	PRO	0	0.042	0.046	37.542	0.003	0.003	0.000	0.000	0.000	0.000
188	A	191	TYR	0	-0.033	-0.057	29.127	0.002	0.002	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.876	0.938	32.994	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	193	ALA	0	-0.020	-0.002	27.677	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	194	MET	0	0.009	0.000	28.515	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.752	-0.864	30.946	0.044	0.044	0.000	0.000	0.000	0.000
193	A	196	GLN	0	-0.028	-0.018	33.467	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	197	LYS	1	0.883	0.933	36.770	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	199	GLN	0	-0.003	-0.014	41.751	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	200	TYR	0	-0.008	-0.009	44.243	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	ASP	-1	-0.807	-0.914	46.385	0.004	0.004	0.000	0.000	0.000	0.000
198	A	202	SER	0	-0.025	-0.015	49.445	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	203	LYS	1	0.883	0.955	51.793	0.001	0.001	0.000	0.000	0.000	0.000
200	A	204	TYR	0	-0.012	-0.016	48.280	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	205	ARG	1	0.863	0.954	48.560	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	206	ALA	0	-0.020	0.004	46.981	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	207	ALA	0	-0.030	-0.021	47.352	0.000	0.000	0.000	0.000	0.000	0.000
204	A	208	THR	0	0.036	0.002	49.393	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	209	CYS	0	-0.072	-0.028	47.840	0.001	0.001	0.000	0.000	0.000	0.000
206	A	210	SER	0	-0.041	-0.032	49.985	0.000	0.000	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.891	0.936	50.849	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	212	TYR	0	0.009	-0.004	45.849	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	THR	0	-0.044	-0.006	47.056	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	GLU	-1	-0.806	-0.903	42.800	0.058	0.058	0.000	0.000	0.000	0.000
211	A	215	LEU	0	0.011	-0.004	42.921	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	216	PRO	0	0.035	0.002	43.725	0.003	0.003	0.000	0.000	0.000	0.000
213	A	217	TYR	0	0.022	0.010	36.758	0.002	0.002	0.000	0.000	0.000	0.000
214	A	218	GLY	0	-0.010	-0.006	38.807	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.840	0.901	39.806	-0.051	-0.051	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.710	-0.862	37.425	0.069	0.069	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.735	-0.835	41.259	0.046	0.046	0.000	0.000	0.000	0.000
218	A	222	VAL	0	-0.016	-0.011	44.956	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	223	LEU	0	0.000	0.010	38.554	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	224	LYS	1	0.876	0.937	43.154	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.765	-0.855	44.370	0.034	0.034	0.000	0.000	0.000	0.000
222	A	226	ALA	0	0.026	0.014	45.031	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	227	VAL	0	0.020	0.005	41.338	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	228	ALA	0	-0.026	0.003	44.620	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	229	ASN	0	-0.068	-0.046	47.538	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	230	LYS	1	0.824	0.930	47.751	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	231	GLY	0	0.049	0.038	46.222	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	232	PRO	0	-0.027	-0.020	40.725	0.002	0.002	0.000	0.000	0.000	0.000
229	A	233	VAL	0	-0.046	-0.004	40.398	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	SER	0	-0.014	-0.014	37.852	0.001	0.001	0.000	0.000	0.000	0.000
231	A	235	VAL	0	-0.023	-0.012	34.157	0.001	0.001	0.000	0.000	0.000	0.000
232	A	236	GLY	0	0.036	0.008	32.432	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	237	VAL	0	-0.004	-0.015	28.265	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	238	ASP	-1	-0.704	-0.823	25.105	0.196	0.196	0.000	0.000	0.000	0.000
235	A	239	ALA	0	0.035	0.009	24.326	0.005	0.005	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.821	0.904	20.615	-0.237	-0.237	0.000	0.000	0.000	0.000
237	A	241	HIS	1	0.805	0.904	18.762	-0.185	-0.185	0.000	0.000	0.000	0.000
238	A	242	PRO	0	0.050	0.027	14.513	-0.032	-0.032	0.000	0.000	0.000	0.000
239	A	243	SER	0	0.001	-0.023	16.933	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	244	PHE	0	0.032	0.010	19.456	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	245	PHE	0	0.002	-0.016	16.505	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	246	LEU	0	0.021	0.020	14.438	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	247	TYR	0	-0.012	-0.002	19.059	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	248	ARG	1	0.806	0.876	21.979	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	249	SER	0	-0.026	-0.024	24.144	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	250	GLY	0	0.067	0.033	26.543	0.008	0.008	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.043	-0.014	29.265	0.002	0.002	0.000	0.000	0.000	0.000
248	A	252	TYR	0	-0.011	-0.015	22.436	0.003	0.003	0.000	0.000	0.000	0.000
249	A	253	TYR	0	-0.002	-0.013	26.460	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.736	-0.808	21.397	0.213	0.213	0.000	0.000	0.000	0.000
251	A	255	PRO	0	0.019	0.003	22.916	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	256	SER	0	-0.021	-0.029	21.489	0.008	0.008	0.000	0.000	0.000	0.000
253	A	257	CYS	0	-0.110	-0.059	23.539	0.007	0.007	0.000	0.000	0.000	0.000
254	A	258	THR	0	-0.034	-0.012	25.996	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	259	GLN	0	-0.005	-0.026	28.626	0.002	0.002	0.000	0.000	0.000	0.000
256	A	260	ASN	0	-0.016	-0.007	27.968	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	261	VAL	0	-0.068	-0.028	28.118	0.011	0.011	0.000	0.000	0.000	0.000
258	A	262	ASN	0	-0.028	-0.034	24.960	0.005	0.005	0.000	0.000	0.000	0.000
259	A	263	HIS	0	0.038	0.020	25.995	0.006	0.006	0.000	0.000	0.000	0.000
260	A	264	GLY	0	0.015	0.011	28.045	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	265	VAL	0	-0.008	0.000	29.852	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	266	LEU	0	0.011	0.033	32.773	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	267	VAL	0	0.007	0.011	35.971	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	268	VAL	0	0.026	-0.002	37.015	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	269	GLY	0	0.050	0.009	39.070	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	270	TYR	0	-0.097	-0.066	38.796	0.005	0.005	0.000	0.000	0.000	0.000
267	A	271	GLY	0	0.065	0.038	39.066	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.893	-0.930	37.957	0.037	0.037	0.000	0.000	0.000	0.000
269	A	273	LEU	0	0.032	0.023	32.579	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	274	ASN	0	-0.002	-0.003	34.911	0.001	0.001	0.000	0.000	0.000	0.000
271	A	275	GLY	0	0.051	0.032	37.727	0.002	0.002	0.000	0.000	0.000	0.000
272	A	276	LYS	1	0.880	0.934	32.831	-0.053	-0.053	0.000	0.000	0.000	0.000
273	A	277	GLU	-1	-0.759	-0.873	35.840	0.049	0.049	0.000	0.000	0.000	0.000
274	A	278	TYR	0	0.002	-0.009	34.242	0.005	0.005	0.000	0.000	0.000	0.000
275	A	279	TRP	0	-0.011	-0.014	34.730	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	280	LEU	0	-0.023	-0.015	34.409	0.002	0.002	0.000	0.000	0.000	0.000
277	A	281	VAL	0	-0.027	-0.020	32.025	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	282	LYS	1	0.871	0.944	32.646	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	283	ASN	0	0.027	0.021	26.122	0.008	0.008	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.018	-0.023	28.865	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	285	TRP	0	-0.020	-0.011	22.905	0.001	0.001	0.000	0.000	0.000	0.000
282	A	286	GLY	0	0.044	0.017	26.172	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	287	HIS	0	0.012	-0.029	28.168	0.004	0.004	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.008	0.005	24.692	0.004	0.004	0.000	0.000	0.000	0.000
285	A	289	PHE	0	-0.041	-0.004	23.456	0.000	0.000	0.000	0.000	0.000	0.000
286	A	290	GLY	0	0.000	-0.002	24.631	0.001	0.001	0.000	0.000	0.000	0.000
287	A	291	GLU	-1	-0.757	-0.835	26.431	0.020	0.020	0.000	0.000	0.000	0.000
288	A	292	GLU	-1	-0.889	-0.946	29.887	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	293	GLY	0	-0.007	-0.003	29.124	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	294	TYR	0	-0.071	-0.049	30.168	0.008	0.008	0.000	0.000	0.000	0.000
291	A	295	ILE	0	0.018	-0.001	26.227	0.000	0.000	0.000	0.000	0.000	0.000
292	A	296	ARG	1	0.799	0.884	29.926	-0.029	-0.029	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.002	0.010	28.529	0.005	0.005	0.000	0.000	0.000	0.000
294	A	298	ALA	0	-0.006	0.003	30.890	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	299	ARG	1	0.789	0.889	32.841	-0.043	-0.043	0.000	0.000	0.000	0.000
296	A	300	ASN	0	-0.065	-0.040	36.507	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	301	LYS	1	0.784	0.873	33.933	-0.064	-0.064	0.000	0.000	0.000	0.000
298	A	302	GLY	0	0.030	0.034	34.219	0.006	0.006	0.000	0.000	0.000	0.000
299	A	303	ASN	0	0.009	-0.023	34.910	0.005	0.005	0.000	0.000	0.000	0.000
300	A	304	HIS	0	0.079	0.058	28.351	0.009	0.009	0.000	0.000	0.000	0.000
301	A	306	GLY	0	0.086	0.038	29.590	0.001	0.001	0.000	0.000	0.000	0.000
302	A	307	ILE	0	-0.011	0.015	32.715	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	308	ALA	0	0.031	0.003	34.178	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	309	SER	0	-0.051	-0.012	34.346	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	310	PHE	0	0.007	0.001	34.204	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	311	PRO	0	-0.001	0.024	38.055	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	312	SER	0	0.002	-0.004	40.169	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	313	TYR	0	-0.007	-0.028	41.851	0.000	0.000	0.000	0.000	0.000	0.000
309	A	314	PRO	0	0.029	0.032	43.485	0.000	0.000	0.000	0.000	0.000	0.000
310	A	315	GLU	-1	-0.752	-0.866	46.471	0.028	0.028	0.000	0.000	0.000	0.000
311	A	316	ILE	0	0.015	0.031	48.915	0.000	0.000	0.000	0.000	0.000	0.000

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