FMO DATABASE

FMODB ID: 4J36N

Calculation Name: 1EF7-A-Xray372

Preferred Name: Cathepsin Z

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1EF7

Chain ID: A

ChEMBL ID: CHEMBL4160

UniProt ID: Q9UBR2

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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3116031.008881
FMO2-HF: Nuclear repulsion	3018152.09427
FMO2-HF: Total energy	-97878.91461
FMO2-MP2: Total energy	-98156.6887

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:1:LEU)

Summations of interaction energy for fragment #1(A:1: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.
-4.269	2.113	5.03	-3.131	-8.281	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.022

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	3	LYS	1	0.949	0.961	3.493	0.707	2.573	0.014	-0.953	-0.927	0.003
4	A	4	SER	0	-0.013	-0.006	6.143	0.516	0.516	0.000	0.000	0.000	0.000
5	A	5	TRP	0	-0.008	-0.003	5.870	-0.255	-0.255	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.709	-0.856	7.824	-0.275	-0.275	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.013	0.010	8.967	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.840	0.906	12.896	0.316	0.316	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.086	-0.055	14.618	0.049	0.049	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.003	0.025	11.216	-0.073	-0.073	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.913	-0.962	13.359	-0.265	-0.265	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.026	-0.006	15.511	0.035	0.035	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.060	-0.025	17.377	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.003	-0.004	16.838	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.024	-0.017	15.289	0.047	0.047	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.017	0.011	16.885	0.024	0.024	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.001	-0.007	18.222	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.019	-0.016	21.349	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.006	0.005	23.315	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.824	0.895	24.180	0.028	0.028	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.011	-0.018	26.462	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.027	0.015	27.104	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.010	0.014	29.199	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.010	0.000	32.999	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.005	-0.014	34.530	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.047	-0.012	36.846	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.037	0.010	32.238	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.057	-0.014	32.062	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.042	0.040	30.471	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.053	-0.003	29.116	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.086	-0.028	24.324	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.044	0.038	23.541	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.062	0.053	23.601	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.009	0.010	24.142	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.014	0.026	19.211	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.022	-0.008	19.121	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.004	-0.034	20.066	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.043	-0.028	19.498	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.004	0.010	15.646	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.013	-0.001	16.791	0.010	0.010	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.004	-0.006	19.013	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.754	-0.853	15.839	-0.075	-0.075	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.778	0.876	11.360	-0.165	-0.165	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.015	0.001	16.250	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.006	0.006	18.660	0.014	0.014	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.013	0.020	12.472	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.804	0.889	16.132	-0.170	-0.170	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.794	0.886	17.830	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.869	0.927	17.509	-0.096	-0.096	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.052	0.032	19.029	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.053	-0.012	20.843	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	TRP	0	0.040	0.031	24.281	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.030	-0.008	27.262	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.013	-0.003	22.833	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.019	-0.031	22.640	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.006	-0.007	24.017	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.001	0.010	23.010	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.026	-0.021	26.689	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.010	0.002	26.539	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.039	-0.032	29.010	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.033	0.037	31.360	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.006	-0.002	26.777	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.056	-0.020	30.009	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.758	-0.857	32.378	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.086	-0.043	33.867	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.029	0.017	30.291	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.101	-0.054	30.363	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.034	0.022	27.343	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.008	-0.022	28.714	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.021	-0.021	31.074	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.918	-0.947	33.841	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	GLY	0	-0.046	-0.016	30.328	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.023	-0.007	28.835	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.025	0.000	23.262	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.719	-0.827	19.359	0.048	0.048	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.043	-0.021	19.687	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.030	-0.006	21.636	0.007	0.007	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.013	0.006	23.167	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	TRP	0	-0.021	-0.012	16.481	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.808	-0.859	22.045	0.095	0.095	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.003	-0.002	24.783	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.003	-0.009	23.275	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	HIS	0	-0.075	-0.030	23.228	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.019	-0.031	25.341	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	86	HIS	0	-0.089	-0.038	28.953	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.018	-0.011	27.252	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.014	-0.006	24.547	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.013	0.014	28.121	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.827	-0.900	29.168	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.711	-0.850	29.792	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.111	-0.084	31.451	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	CYS	0	-0.123	-0.042	33.975	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.026	-0.027	34.725	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.027	0.021	33.863	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.062	-0.041	31.363	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.014	0.005	33.556	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.046	-0.014	34.181	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.899	0.939	35.143	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.721	-0.830	35.709	0.005	0.005	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.108	-0.083	37.892	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.862	-0.917	38.948	0.017	0.017	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.786	-0.892	39.509	0.015	0.015	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.875	0.918	39.376	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.033	-0.032	40.555	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	ASN	0	0.012	0.000	38.457	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.048	-0.013	35.937	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.056	0.036	37.985	0.001	0.001	0.000	0.000	0.000	0.000
108	A	111	THR	0	-0.061	-0.014	40.364	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	112	CYS	0	0.032	0.014	42.981	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	ASN	0	-0.031	-0.007	46.022	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.823	-0.921	47.282	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	115	PHE	0	-0.018	0.000	50.162	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.821	0.881	51.886	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.921	-0.921	49.547	0.005	0.005	0.000	0.000	0.000	0.000
115	A	119	HIS	0	-0.033	-0.030	46.340	0.002	0.002	0.000	0.000	0.000	0.000
116	A	120	ALA	0	0.047	0.022	42.684	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	ILE	0	-0.032	-0.015	39.452	0.001	0.001	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.941	0.954	40.304	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.058	-0.038	38.624	0.005	0.005	0.000	0.000	0.000	0.000
120	A	124	TYR	0	0.014	0.008	34.056	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	125	THR	0	0.001	0.000	29.560	0.004	0.004	0.000	0.000	0.000	0.000
122	A	126	LEU	0	0.001	0.003	30.215	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	127	TRP	0	-0.001	0.007	24.706	0.007	0.007	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.912	0.951	25.277	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.023	-0.010	19.637	0.001	0.001	0.000	0.000	0.000	0.000
126	A	130	GLY	0	-0.002	0.011	20.587	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.880	-0.941	17.247	0.235	0.235	0.000	0.000	0.000	0.000
128	A	132	TYR	0	-0.049	-0.066	17.419	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	133	GLY	0	-0.019	0.004	16.875	0.008	0.008	0.000	0.000	0.000	0.000
130	A	134	SER	0	0.025	-0.013	15.456	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.089	-0.032	8.975	0.044	0.044	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.025	0.016	12.290	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.014	0.008	11.187	0.054	0.054	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.833	0.862	6.366	0.648	0.648	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.839	-0.920	4.618	-0.010	0.073	-0.001	-0.004	-0.077	0.000
136	A	140	LYS	1	0.910	0.964	4.570	-0.450	-0.311	-0.001	-0.006	-0.131	0.000
137	A	141	MET	0	0.017	0.023	6.259	0.040	0.040	0.000	0.000	0.000	0.000
138	A	142	MET	0	-0.030	-0.015	2.211	-0.666	-0.201	1.573	-0.458	-1.580	0.000
139	A	143	ALA	0	-0.023	-0.013	2.180	-1.878	-0.483	1.807	-1.468	-1.734	-0.001
140	A	144	GLU	-1	-0.712	-0.834	2.967	1.564	0.422	0.066	1.282	-0.207	-0.001
141	A	145	ILE	0	-0.007	-0.003	5.998	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	146	TYR	0	-0.055	-0.027	2.600	-2.300	-0.243	0.739	-0.869	-1.928	-0.010
143	A	147	ALA	0	-0.035	-0.011	5.566	0.048	0.048	0.000	0.000	0.000	0.000
144	A	148	ASN	0	-0.059	-0.043	7.325	-0.049	-0.049	0.000	0.000	0.000	0.000
145	A	149	GLY	0	0.019	0.015	9.457	-0.048	-0.048	0.000	0.000	0.000	0.000
146	A	150	PRO	0	-0.064	-0.033	10.525	0.015	0.015	0.000	0.000	0.000	0.000
147	A	151	ILE	0	0.005	0.015	9.830	0.046	0.046	0.000	0.000	0.000	0.000
148	A	152	SER	0	-0.035	-0.033	13.251	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	153	CYS	0	0.001	0.009	13.158	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	154	GLY	0	0.067	0.037	16.501	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	155	ILE	0	-0.031	-0.028	18.291	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	156	MET	0	0.009	0.039	20.644	0.007	0.007	0.000	0.000	0.000	0.000
153	A	157	ALA	0	0.008	-0.006	23.781	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	158	THR	0	0.000	-0.027	25.450	0.006	0.006	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.884	-0.945	28.056	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	160	ARG	1	0.841	0.913	25.091	0.112	0.112	0.000	0.000	0.000	0.000
157	A	161	LEU	0	-0.011	0.008	22.165	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.031	-0.002	26.110	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	163	ASN	0	-0.064	-0.039	28.702	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	TYR	0	-0.042	-0.011	20.899	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	165	THR	0	0.020	-0.004	26.709	0.004	0.004	0.000	0.000	0.000	0.000
162	A	166	GLY	0	-0.015	0.000	23.593	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	167	GLY	0	-0.029	-0.008	22.054	0.007	0.007	0.000	0.000	0.000	0.000
164	A	168	ILE	0	-0.051	-0.016	16.890	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	169	TYR	0	0.003	-0.035	19.472	0.013	0.013	0.000	0.000	0.000	0.000
166	A	170	ALA	0	0.034	0.004	19.238	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	171	GLU	-1	-0.816	-0.857	21.531	-0.078	-0.078	0.000	0.000	0.000	0.000
168	A	172	TYR	0	-0.051	-0.019	23.751	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	GLN	0	0.016	-0.010	24.594	0.010	0.010	0.000	0.000	0.000	0.000
170	A	174	ASP	-1	-0.977	-0.963	25.133	-0.035	-0.035	0.000	0.000	0.000	0.000
171	A	175	THR	0	-0.021	-0.032	26.752	0.008	0.008	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.002	-0.012	22.152	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	177	TYR	0	-0.003	-0.013	25.061	0.008	0.008	0.000	0.000	0.000	0.000
174	A	178	ILE	0	-0.028	0.000	20.383	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	179	ASN	0	-0.048	-0.028	24.094	0.002	0.002	0.000	0.000	0.000	0.000
176	A	180	HIS	0	0.012	0.017	23.220	0.008	0.008	0.000	0.000	0.000	0.000
177	A	181	VAL	0	0.006	-0.006	20.184	0.005	0.005	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.020	0.002	16.869	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	183	SER	0	-0.015	-0.008	15.438	0.008	0.008	0.000	0.000	0.000	0.000
180	A	184	VAL	0	-0.006	-0.016	10.257	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	185	ALA	0	0.032	0.002	11.322	0.039	0.039	0.000	0.000	0.000	0.000
182	A	186	GLY	0	0.044	0.009	8.330	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	187	TRP	0	-0.053	-0.017	2.506	-1.276	0.243	0.833	-0.655	-1.697	-0.006
184	A	188	GLY	0	0.037	0.008	8.900	-0.141	-0.141	0.000	0.000	0.000	0.000
185	A	189	ILE	0	-0.025	-0.009	8.988	0.044	0.044	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.031	-0.038	12.233	0.005	0.005	0.000	0.000	0.000	0.000
187	A	191	ASP	-1	-0.867	-0.905	16.012	-0.331	-0.331	0.000	0.000	0.000	0.000
188	A	192	GLY	0	-0.032	-0.011	15.620	0.032	0.032	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.051	-0.023	15.142	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.753	-0.812	8.298	-0.871	-0.871	0.000	0.000	0.000	0.000
191	A	195	TYR	0	-0.042	-0.034	11.638	0.099	0.099	0.000	0.000	0.000	0.000
192	A	196	TRP	0	-0.002	0.004	6.945	-0.132	-0.132	0.000	0.000	0.000	0.000
193	A	197	ILE	0	-0.057	-0.027	11.215	0.024	0.024	0.000	0.000	0.000	0.000
194	A	198	VAL	0	-0.010	-0.019	12.746	0.018	0.018	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.813	0.892	15.292	0.070	0.070	0.000	0.000	0.000	0.000
196	A	200	ASN	0	0.038	0.024	18.324	0.025	0.025	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.010	-0.014	21.627	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	202	TRP	0	-0.013	0.002	24.711	0.004	0.004	0.000	0.000	0.000	0.000
199	A	203	GLY	0	0.009	0.007	26.686	0.002	0.002	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.862	-0.924	26.346	-0.103	-0.103	0.000	0.000	0.000	0.000
201	A	205	PRO	0	-0.018	-0.018	27.379	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	206	TRP	0	0.003	0.029	22.117	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	207	GLY	0	0.026	0.002	23.962	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	208	GLU	-1	-0.791	-0.856	19.760	-0.253	-0.253	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.831	0.891	22.144	0.114	0.114	0.000	0.000	0.000	0.000
206	A	210	GLY	0	0.042	0.020	23.865	0.005	0.005	0.000	0.000	0.000	0.000
207	A	211	TRP	0	-0.064	-0.039	15.498	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.015	0.003	18.116	0.006	0.006	0.000	0.000	0.000	0.000
209	A	213	ARG	1	0.820	0.902	15.595	0.295	0.295	0.000	0.000	0.000	0.000
210	A	214	ILE	0	0.012	0.013	15.219	0.022	0.022	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.009	-0.001	14.443	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	216	THR	0	-0.008	-0.021	9.589	0.054	0.054	0.000	0.000	0.000	0.000
213	A	217	SER	0	-0.019	-0.059	11.745	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	218	THR	0	-0.040	-0.039	10.552	0.061	0.061	0.000	0.000	0.000	0.000
215	A	219	TYR	0	0.013	0.014	13.387	0.014	0.014	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.903	0.935	16.595	0.174	0.174	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.870	-0.929	17.471	-0.117	-0.117	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.040	0.037	15.366	0.031	0.031	0.000	0.000	0.000	0.000
219	A	223	LYS	1	0.797	0.885	16.405	0.150	0.150	0.000	0.000	0.000	0.000
220	A	224	GLY	0	0.000	0.006	16.650	0.012	0.012	0.000	0.000	0.000	0.000
221	A	225	ALA	0	0.047	0.021	16.606	0.001	0.001	0.000	0.000	0.000	0.000
222	A	226	ARG	1	0.909	0.968	17.874	0.053	0.053	0.000	0.000	0.000	0.000
223	A	227	TYR	0	-0.025	-0.019	19.825	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	228	ASN	0	-0.019	-0.023	14.481	0.017	0.017	0.000	0.000	0.000	0.000
225	A	229	LEU	0	0.018	0.014	18.229	0.003	0.003	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.079	0.039	18.655	0.007	0.007	0.000	0.000	0.000	0.000
227	A	231	ILE	0	0.001	0.018	14.024	0.012	0.012	0.000	0.000	0.000	0.000
228	A	232	GLU	-1	-0.727	-0.852	11.532	-0.125	-0.125	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.946	-0.973	14.027	0.049	0.049	0.000	0.000	0.000	0.000
230	A	234	HIS	0	0.005	-0.010	16.597	0.030	0.030	0.000	0.000	0.000	0.000
231	A	236	THR	0	-0.051	-0.044	15.226	0.030	0.030	0.000	0.000	0.000	0.000
232	A	237	PHE	0	0.000	-0.006	12.932	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	238	GLY	0	0.095	0.033	14.993	0.006	0.006	0.000	0.000	0.000	0.000
234	A	239	ASP	-1	-0.841	-0.891	15.853	0.200	0.200	0.000	0.000	0.000	0.000
235	A	240	PRO	0	0.006	0.018	16.756	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	241	ILE	0	-0.015	-0.012	19.858	0.012	0.012	0.000	0.000	0.000	0.000
237	A	242	VAL	0	-0.041	-0.016	20.971	-0.010	-0.010	0.000	0.000	0.000	0.000

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