FMO DATABASE

FMODB ID: 3JQ6L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4870462.774218
FMO2-HF: Nuclear repulsion	4743009.478237
FMO2-HF: Total energy	-127453.295981
FMO2-MP2: Total energy	-127818.271974

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.
-2.494	-2.074	7.994	-2.99	-5.424	-0.013

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 : -0.024 / q_NPA : -0.023

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	0.860	0.928	2.572	-2.132	0.116	1.333	-1.415	-2.166	-0.014
4	A	6	ASP	-1	-0.780	-0.878	5.041	-0.849	-0.737	-0.001	-0.004	-0.106	0.000
5	A	7	PRO	0	-0.035	-0.027	7.097	0.194	0.194	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.029	-0.027	10.499	0.131	0.131	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.005	-0.010	8.426	0.083	0.083	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.822	-0.889	11.352	-0.420	-0.420	0.000	0.000	0.000	0.000
9	A	11	HIS	0	0.036	0.013	13.062	0.049	0.049	0.000	0.000	0.000	0.000
10	A	12	HIS	0	0.062	0.018	14.028	0.019	0.019	0.000	0.000	0.000	0.000
11	A	13	TRP	0	-0.007	-0.001	11.541	0.009	0.009	0.000	0.000	0.000	0.000
12	A	14	HIS	0	-0.016	-0.011	13.651	0.053	0.053	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.033	-0.021	16.696	0.030	0.030	0.000	0.000	0.000	0.000
14	A	16	TRP	0	-0.045	-0.016	14.708	0.016	0.016	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.884	0.940	14.584	0.075	0.075	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.964	0.987	17.852	0.074	0.074	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.073	-0.034	20.677	0.009	0.009	0.000	0.000	0.000	0.000
18	A	20	TYR	0	-0.033	-0.027	18.956	0.012	0.012	0.000	0.000	0.000	0.000
19	A	21	GLY	0	-0.011	0.013	21.805	0.013	0.013	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.793	0.916	16.899	-0.042	-0.042	0.000	0.000	0.000	0.000
21	A	23	GLN	0	0.001	-0.007	19.387	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.074	-0.069	14.421	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.943	0.962	17.504	-0.090	-0.090	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.883	-0.908	16.931	0.258	0.258	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.986	0.975	15.926	-0.221	-0.221	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.042	-0.036	11.657	0.006	0.006	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.771	-0.877	11.144	0.392	0.392	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.794	-0.900	11.290	0.062	0.062	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.015	-0.010	7.967	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.030	0.016	6.887	0.092	0.092	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.747	0.839	7.430	-0.291	-0.291	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.787	0.887	6.831	0.497	0.497	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.014	-0.004	1.946	0.288	-1.883	6.664	-1.567	-2.926	0.001
34	A	36	ILE	0	-0.074	-0.019	5.205	-0.362	-0.275	-0.001	-0.001	-0.086	0.000
35	A	37	TRP	0	0.024	0.009	7.741	-0.148	-0.148	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.799	-0.894	4.909	-1.544	-1.544	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.905	0.959	4.426	0.206	0.350	-0.001	-0.003	-0.140	0.000
38	A	40	ASN	0	-0.003	-0.023	6.482	0.063	0.063	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.041	0.022	9.535	0.038	0.038	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.965	0.988	6.549	0.594	0.594	0.000	0.000	0.000	0.000
41	A	43	PHE	0	-0.004	0.001	9.826	0.053	0.053	0.000	0.000	0.000	0.000
42	A	44	VAL	0	0.004	-0.016	11.953	0.029	0.029	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.038	-0.013	11.903	0.012	0.012	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.031	-0.024	11.159	0.015	0.015	0.000	0.000	0.000	0.000
45	A	47	HIS	0	0.012	0.007	15.114	0.018	0.018	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.029	-0.010	17.652	0.027	0.027	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.009	0.026	17.057	0.010	0.010	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.802	-0.880	17.540	-0.096	-0.096	0.000	0.000	0.000	0.000
49	A	51	HIS	0	-0.086	-0.037	21.148	0.011	0.011	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.078	-0.060	22.806	0.006	0.006	0.000	0.000	0.000	0.000
51	A	53	MET	0	-0.046	-0.021	21.049	0.004	0.004	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.006	0.007	25.730	0.005	0.005	0.000	0.000	0.000	0.000
53	A	55	MET	0	-0.040	-0.008	21.600	0.004	0.004	0.000	0.000	0.000	0.000
54	A	56	HIS	1	0.788	0.880	20.616	0.077	0.077	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.041	-0.027	25.648	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	TYR	0	-0.004	-0.009	21.497	0.003	0.003	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.777	-0.866	22.051	-0.077	-0.077	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.027	0.006	16.965	0.009	0.009	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.026	0.014	18.448	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	62	MET	0	-0.033	0.019	11.883	0.012	0.012	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.067	0.043	16.488	0.007	0.007	0.000	0.000	0.000	0.000
62	A	64	HIS	0	0.062	0.009	17.531	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.012	0.006	17.640	0.021	0.021	0.000	0.000	0.000	0.000
64	A	66	GLY	0	-0.020	-0.006	14.121	0.016	0.016	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.791	-0.882	11.867	0.057	0.057	0.000	0.000	0.000	0.000
66	A	68	MET	0	-0.028	0.016	12.820	0.068	0.068	0.000	0.000	0.000	0.000
67	A	69	THR	0	0.043	0.015	11.795	0.020	0.020	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.010	-0.019	12.011	-0.076	-0.076	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.904	-0.947	13.807	0.248	0.248	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.757	-0.861	16.062	0.172	0.172	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.001	-0.005	15.345	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	74	MET	0	0.011	0.009	18.022	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.011	0.019	19.878	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.016	0.002	20.491	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	77	MET	0	-0.093	-0.027	21.482	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.031	-0.035	23.513	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.010	-0.002	25.963	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.059	-0.013	28.610	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.908	0.976	30.482	-0.069	-0.069	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.017	-0.012	32.377	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.011	0.021	34.695	0.002	0.002	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.022	0.008	37.201	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	GLN	0	0.029	-0.007	37.999	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	86	TRP	0	0.009	-0.003	39.424	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	GLN	0	-0.036	-0.025	41.206	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.816	0.926	40.075	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	89	ASN	0	0.007	0.009	44.365	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.051	-0.030	44.561	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.017	0.011	47.963	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	TYR	0	-0.018	-0.024	48.736	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.882	0.949	50.873	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	94	SER	0	0.029	0.019	51.281	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.037	-0.028	52.810	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.006	-0.005	54.185	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	ASN	0	-0.003	-0.020	55.668	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.796	0.886	48.088	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	99	ILE	0	0.048	0.025	52.461	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.055	-0.024	47.331	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	PRO	0	0.037	0.039	47.372	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.839	-0.931	45.111	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.068	-0.045	42.739	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.039	-0.021	42.352	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.694	-0.822	39.733	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	106	TRP	0	-0.036	-0.033	41.903	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	ARG	1	0.835	0.888	35.283	0.009	0.009	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.919	-0.948	41.902	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.892	0.951	44.696	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.016	0.015	44.752	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	CYS	0	-0.085	-0.048	44.551	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.032	0.010	38.134	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.060	-0.032	39.191	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.810	-0.907	36.194	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.021	0.003	30.481	0.004	0.004	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.870	0.949	32.620	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	117	TYR	0	0.032	-0.003	23.227	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	GLN	0	0.056	0.022	26.205	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.028	0.040	24.927	0.004	0.004	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.005	0.002	22.768	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	CYS	0	-0.074	-0.021	24.116	0.003	0.003	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.039	0.030	26.993	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.028	-0.014	27.604	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.002	0.005	28.628	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	125	TRP	0	0.010	0.004	30.692	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.024	0.019	33.721	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	127	PHE	0	0.008	-0.013	31.116	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.038	-0.024	34.246	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.005	-0.001	35.837	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.024	0.004	37.694	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.020	0.022	38.373	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.006	-0.008	39.321	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.046	-0.028	41.599	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.791	-0.899	40.260	0.017	0.017	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.006	0.010	43.457	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	136	GLN	0	-0.017	-0.015	45.150	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.002	0.004	47.343	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.832	0.941	47.245	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.018	0.003	48.780	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.917	0.986	51.336	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.065	-0.052	51.721	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.056	0.039	52.553	0.000	0.000	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.887	0.951	50.499	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.012	-0.011	42.769	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	VAL	0	0.000	-0.007	45.315	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	SER	0	0.005	0.010	40.038	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.034	-0.021	41.393	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.010	-0.032	39.901	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.053	0.025	35.492	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	GLN	0	0.023	0.004	34.730	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	ASN	0	0.024	0.011	37.299	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.052	-0.023	38.189	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	VAL	0	-0.032	-0.010	33.823	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.717	-0.838	36.599	0.054	0.054	0.000	0.000	0.000	0.000
153	A	155	CYS	0	-0.113	-0.034	38.899	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.047	0.009	40.099	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	THR	0	0.060	0.015	38.197	0.001	0.001	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.828	-0.919	38.078	0.058	0.058	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.878	0.961	40.381	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.094	-0.075	41.289	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.010	-0.004	38.985	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.088	-0.038	36.003	0.004	0.004	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.905	0.929	32.459	-0.081	-0.081	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.136	0.063	32.505	0.005	0.005	0.000	0.000	0.000	0.000
163	A	166	ASN	0	-0.036	-0.019	27.933	0.014	0.014	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.032	0.023	29.315	0.002	0.002	0.000	0.000	0.000	0.000
165	A	168	GLY	0	-0.008	-0.016	30.923	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	169	PHE	0	-0.009	-0.004	33.810	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	MET	0	0.034	0.015	34.865	0.001	0.001	0.000	0.000	0.000	0.000
168	A	171	THR	0	0.014	0.020	38.620	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	172	THR	0	0.020	0.020	39.256	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.024	0.019	39.209	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	174	PHE	0	-0.002	-0.022	41.319	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.039	-0.029	44.269	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	176	TYR	0	0.045	0.011	43.605	0.000	0.000	0.000	0.000	0.000	0.000
174	A	177	ILE	0	-0.015	0.004	43.083	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.067	-0.019	46.809	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.831	-0.902	48.764	0.028	0.028	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.101	-0.067	47.856	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	LYS	1	0.915	0.966	49.929	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	182	GLY	0	-0.042	-0.035	49.758	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.024	0.021	41.991	0.002	0.002	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.736	-0.858	44.675	0.024	0.024	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.014	-0.015	44.245	0.000	0.000	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.915	-0.991	38.103	0.029	0.029	0.000	0.000	0.000	0.000
184	A	187	ALA	0	-0.006	-0.004	40.945	0.001	0.001	0.000	0.000	0.000	0.000
185	A	188	SER	0	-0.015	-0.006	42.748	0.000	0.000	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.071	-0.028	39.925	0.001	0.001	0.000	0.000	0.000	0.000
187	A	190	PRO	0	0.045	0.048	37.722	0.001	0.001	0.000	0.000	0.000	0.000
188	A	191	TYR	0	-0.038	-0.064	29.108	0.003	0.003	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.912	0.950	33.257	-0.044	-0.044	0.000	0.000	0.000	0.000
190	A	193	ALA	0	-0.010	0.003	28.393	0.004	0.004	0.000	0.000	0.000	0.000
191	A	194	MET	0	-0.019	-0.024	29.344	0.009	0.009	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.790	-0.874	31.649	0.075	0.075	0.000	0.000	0.000	0.000
193	A	196	GLN	0	-0.045	-0.033	34.011	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	197	LYS	1	0.971	0.986	37.186	-0.042	-0.042	0.000	0.000	0.000	0.000
195	A	199	GLN	0	-0.058	-0.060	41.836	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	200	TYR	0	0.010	0.002	44.527	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	201	ASP	-1	-0.828	-0.924	46.374	0.024	0.024	0.000	0.000	0.000	0.000
198	A	202	SER	0	-0.033	-0.017	49.319	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	203	LYS	1	0.891	0.958	51.978	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	204	TYR	0	-0.050	-0.036	48.522	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	205	ARG	1	0.908	0.977	48.713	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	206	ALA	0	-0.042	-0.020	46.955	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	207	ALA	0	-0.033	-0.026	47.305	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	208	THR	0	0.045	0.007	49.350	0.001	0.001	0.000	0.000	0.000	0.000
205	A	209	CYS	0	-0.018	0.000	47.707	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	210	SER	0	-0.069	-0.066	49.818	0.001	0.001	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.972	0.975	50.457	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	212	TYR	0	0.019	0.008	45.170	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	THR	0	-0.051	-0.003	46.870	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	GLU	-1	-0.820	-0.924	42.826	0.028	0.028	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.010	-0.009	42.982	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	216	PRO	0	0.021	0.012	43.317	0.002	0.002	0.000	0.000	0.000	0.000
213	A	217	TYR	0	0.047	0.011	36.504	0.000	0.000	0.000	0.000	0.000	0.000
214	A	218	GLY	0	-0.016	-0.007	38.651	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.847	0.933	39.625	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.719	-0.875	36.911	0.003	0.003	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.756	-0.856	40.905	0.005	0.005	0.000	0.000	0.000	0.000
218	A	222	VAL	0	-0.017	-0.023	44.439	0.000	0.000	0.000	0.000	0.000	0.000
219	A	223	LEU	0	0.014	0.016	38.187	0.000	0.000	0.000	0.000	0.000	0.000
220	A	224	LYS	1	0.968	0.994	42.748	0.002	0.002	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.793	-0.887	43.655	0.006	0.006	0.000	0.000	0.000	0.000
222	A	226	ALA	0	-0.002	0.005	44.642	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	VAL	0	0.020	0.016	41.103	0.000	0.000	0.000	0.000	0.000	0.000
224	A	228	ALA	0	-0.001	0.005	44.123	0.000	0.000	0.000	0.000	0.000	0.000
225	A	229	ASN	0	-0.027	-0.015	46.876	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	230	LYS	1	0.849	0.935	47.369	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	231	GLY	0	0.053	0.014	45.567	0.000	0.000	0.000	0.000	0.000	0.000
228	A	232	PRO	0	-0.048	-0.031	40.249	0.000	0.000	0.000	0.000	0.000	0.000
229	A	233	VAL	0	-0.044	-0.006	39.961	0.001	0.001	0.000	0.000	0.000	0.000
230	A	234	SER	0	-0.007	0.002	37.755	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	235	VAL	0	-0.016	-0.009	33.948	0.000	0.000	0.000	0.000	0.000	0.000
232	A	236	GLY	0	0.027	0.009	32.364	0.002	0.002	0.000	0.000	0.000	0.000
233	A	237	VAL	0	0.007	-0.001	27.936	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	238	ASP	-1	-0.724	-0.862	24.571	0.050	0.050	0.000	0.000	0.000	0.000
235	A	239	ALA	0	0.042	-0.004	23.790	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.909	0.996	20.663	-0.054	-0.054	0.000	0.000	0.000	0.000
237	A	241	HIS	1	0.790	0.869	18.746	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	242	PRO	0	0.065	0.033	14.498	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	243	SER	0	0.014	0.019	16.606	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	244	PHE	0	0.013	-0.002	19.105	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	245	PHE	0	0.013	-0.009	16.817	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	246	LEU	0	-0.006	0.002	14.014	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	247	TYR	0	-0.013	-0.001	18.661	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	248	ARG	1	0.808	0.901	19.728	0.098	0.098	0.000	0.000	0.000	0.000
245	A	249	SER	0	-0.025	-0.024	23.495	0.006	0.006	0.000	0.000	0.000	0.000
246	A	250	GLY	0	0.046	0.022	26.205	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.038	-0.009	28.874	0.005	0.005	0.000	0.000	0.000	0.000
248	A	252	TYR	0	-0.015	-0.036	22.066	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	253	TYR	0	0.005	-0.019	26.041	0.006	0.006	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.772	-0.846	20.803	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	255	PRO	0	0.010	0.006	22.787	0.007	0.007	0.000	0.000	0.000	0.000
252	A	256	SER	0	-0.053	-0.057	21.177	0.008	0.008	0.000	0.000	0.000	0.000
253	A	257	CYS	0	-0.124	-0.057	23.243	0.010	0.010	0.000	0.000	0.000	0.000
254	A	258	THR	0	-0.030	-0.021	25.350	0.002	0.002	0.000	0.000	0.000	0.000
255	A	259	GLN	0	0.049	-0.001	27.951	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	260	ASN	0	-0.065	-0.021	27.563	0.000	0.000	0.000	0.000	0.000	0.000
257	A	261	VAL	0	-0.059	-0.024	27.719	0.003	0.003	0.000	0.000	0.000	0.000
258	A	262	ASN	0	-0.011	-0.013	24.730	0.001	0.001	0.000	0.000	0.000	0.000
259	A	263	HIS	0	0.013	0.006	26.275	0.011	0.011	0.000	0.000	0.000	0.000
260	A	264	GLY	0	0.035	0.014	28.314	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	265	VAL	0	-0.010	0.001	29.641	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	266	LEU	0	0.006	0.020	32.631	0.001	0.001	0.000	0.000	0.000	0.000
263	A	267	VAL	0	0.000	0.023	35.358	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	268	VAL	0	0.034	-0.005	36.735	0.001	0.001	0.000	0.000	0.000	0.000
265	A	269	GLY	0	0.053	0.007	38.664	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	270	TYR	0	-0.107	-0.045	38.263	0.002	0.002	0.000	0.000	0.000	0.000
267	A	271	GLY	0	0.064	0.043	38.557	0.000	0.000	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.899	-0.949	37.530	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	273	LEU	0	0.023	0.025	32.463	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	274	ASN	0	-0.008	-0.015	34.479	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	GLY	0	0.035	0.027	37.507	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	276	LYS	1	0.879	0.942	32.092	0.030	0.030	0.000	0.000	0.000	0.000
273	A	277	GLU	-1	-0.795	-0.894	35.825	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	278	TYR	0	-0.026	-0.035	33.617	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	279	TRP	0	-0.017	-0.016	34.223	0.001	0.001	0.000	0.000	0.000	0.000
276	A	280	LEU	0	-0.034	-0.021	33.820	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	281	VAL	0	-0.011	-0.019	31.119	0.003	0.003	0.000	0.000	0.000	0.000
278	A	282	LYS	1	0.905	0.977	31.858	-0.015	-0.015	0.000	0.000	0.000	0.000
279	A	283	ASN	0	0.021	0.032	25.785	0.009	0.009	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.021	-0.026	28.993	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	285	TRP	0	-0.035	-0.025	22.431	0.005	0.005	0.000	0.000	0.000	0.000
282	A	286	GLY	0	0.022	-0.003	25.807	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	287	HIS	0	0.005	-0.026	28.098	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.011	0.004	24.381	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	289	PHE	0	-0.033	-0.003	22.392	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	290	GLY	0	-0.021	-0.007	23.956	0.002	0.002	0.000	0.000	0.000	0.000
287	A	291	GLU	-1	-0.745	-0.835	25.716	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	292	GLU	-1	-0.899	-0.942	29.036	-0.017	-0.017	0.000	0.000	0.000	0.000
289	A	293	GLY	0	-0.010	-0.010	28.524	0.005	0.005	0.000	0.000	0.000	0.000
290	A	294	TYR	0	-0.079	-0.054	29.498	0.007	0.007	0.000	0.000	0.000	0.000
291	A	295	ILE	0	0.033	0.012	25.601	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	296	ARG	1	0.808	0.889	29.163	0.028	0.028	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.003	0.018	28.105	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	298	ALA	0	-0.014	-0.005	30.357	0.001	0.001	0.000	0.000	0.000	0.000
295	A	299	ARG	1	0.823	0.937	32.285	0.009	0.009	0.000	0.000	0.000	0.000
296	A	300	ASN	0	-0.076	-0.054	35.914	0.000	0.000	0.000	0.000	0.000	0.000
297	A	301	LYS	1	0.903	0.944	32.829	0.011	0.011	0.000	0.000	0.000	0.000
298	A	302	GLY	0	0.018	0.017	33.495	0.001	0.001	0.000	0.000	0.000	0.000
299	A	303	ASN	0	0.008	0.005	34.417	0.002	0.002	0.000	0.000	0.000	0.000
300	A	304	HIS	0	0.058	0.045	27.194	0.001	0.001	0.000	0.000	0.000	0.000
301	A	306	GLY	0	0.069	0.012	29.504	0.005	0.005	0.000	0.000	0.000	0.000
302	A	307	ILE	0	-0.017	0.021	32.665	0.002	0.002	0.000	0.000	0.000	0.000
303	A	308	ALA	0	0.026	0.000	33.915	0.000	0.000	0.000	0.000	0.000	0.000
304	A	309	SER	0	-0.050	-0.031	34.453	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	310	PHE	0	0.015	0.005	34.658	0.001	0.001	0.000	0.000	0.000	0.000
306	A	311	PRO	0	0.004	0.019	38.079	0.001	0.001	0.000	0.000	0.000	0.000
307	A	312	SER	0	0.014	0.007	40.055	0.001	0.001	0.000	0.000	0.000	0.000
308	A	313	TYR	0	0.040	0.014	41.786	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	314	PRO	0	0.008	0.022	43.418	0.000	0.000	0.000	0.000	0.000	0.000
310	A	315	GLU	-1	-0.846	-0.938	46.457	0.011	0.011	0.000	0.000	0.000	0.000
311	A	316	ILE	0	0.005	0.047	49.329	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)