FMO DATABASE

FMODB ID: KG383

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3113590.900212
FMO2-HF: Nuclear repulsion	3015712.609885
FMO2-HF: Total energy	-97878.290326
FMO2-MP2: Total energy	-98156.129694

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.
-3.652	2.274	6.217	-3.022	-9.118	-0.012

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 : 0.035 / q_NPA : 0.020

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	0.944	0.955	3.593	0.525	2.591	0.000	-1.050	-1.016	0.004
4	A	4	SER	0	-0.014	-0.005	6.092	0.459	0.459	0.000	0.000	0.000	0.000
5	A	5	TRP	0	0.007	0.007	5.576	-0.188	-0.188	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.706	-0.850	7.548	-0.192	-0.192	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.027	0.022	8.669	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.823	0.898	12.607	0.239	0.239	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.093	-0.065	14.233	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.020	0.025	11.466	-0.058	-0.058	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.919	-0.958	13.661	-0.198	-0.198	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.032	-0.017	15.621	0.031	0.031	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.055	-0.018	17.200	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.030	0.025	16.717	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.011	-0.012	15.185	0.036	0.036	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.034	-0.006	17.153	0.022	0.022	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.016	-0.027	18.417	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.013	-0.004	21.673	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.012	0.006	23.733	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.809	0.894	24.717	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.030	-0.009	26.792	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.012	0.019	27.007	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.003	0.012	29.166	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.007	0.009	32.882	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.002	-0.012	34.581	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.058	-0.007	37.053	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.032	0.009	32.293	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.043	0.000	32.011	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.042	0.037	30.502	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.038	0.003	28.990	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.042	-0.001	24.380	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.041	0.019	23.568	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.047	0.046	23.827	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.000	0.018	24.360	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.006	0.020	19.282	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.026	0.000	19.371	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.001	-0.036	20.179	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.028	-0.026	20.285	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.006	0.006	15.908	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.003	0.007	16.936	0.014	0.014	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.010	-0.005	19.119	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.759	-0.870	15.937	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.771	0.873	11.139	-0.247	-0.247	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.016	-0.001	16.214	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.021	0.002	18.319	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.017	0.008	12.134	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.812	0.893	15.865	-0.218	-0.218	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.767	0.872	17.573	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.907	0.939	17.797	-0.141	-0.141	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.043	0.037	19.129	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.044	-0.002	20.778	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	TRP	0	0.034	0.036	24.226	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.035	-0.012	27.044	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.023	-0.001	23.352	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.005	-0.030	22.512	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.001	-0.006	23.919	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.001	0.017	23.431	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.011	-0.010	27.119	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.010	0.002	26.807	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.023	-0.022	29.280	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.051	0.040	31.831	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.011	-0.002	27.173	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.059	-0.036	30.393	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.767	-0.868	32.373	0.023	0.023	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.113	-0.085	34.099	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.057	0.028	30.604	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.088	-0.040	30.693	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.036	0.012	27.555	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.011	-0.014	28.866	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.004	-0.014	31.278	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.932	-0.954	33.575	0.008	0.008	0.000	0.000	0.000	0.000
72	A	73	GLY	0	-0.039	-0.013	30.070	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.005	-0.008	28.562	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.015	-0.003	23.120	0.005	0.005	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.723	-0.836	19.283	0.085	0.085	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.033	-0.016	19.748	0.006	0.006	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.027	0.008	21.905	0.005	0.005	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.015	0.008	23.295	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	TRP	0	-0.012	-0.004	17.050	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.821	-0.861	22.057	0.110	0.110	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.014	-0.002	24.736	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.030	-0.025	23.367	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	HIS	0	-0.071	-0.042	23.332	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.040	-0.025	25.197	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	86	HIS	0	-0.089	-0.035	28.825	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.018	0.010	27.475	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.028	-0.011	24.813	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.024	0.021	28.479	0.003	0.003	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.828	-0.898	29.292	0.021	0.021	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.722	-0.866	29.642	0.008	0.008	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.113	-0.082	31.241	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	CYS	0	-0.130	-0.058	33.868	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.043	-0.035	34.838	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.029	0.037	34.232	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.058	-0.039	31.642	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.016	0.004	34.123	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.054	-0.016	34.392	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.912	0.946	35.333	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.738	-0.861	36.143	0.020	0.020	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.104	-0.071	38.278	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.898	-0.932	39.179	0.027	0.027	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.805	-0.899	39.680	0.025	0.025	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.894	0.923	39.858	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.021	-0.021	40.675	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	ASN	0	0.006	0.011	38.435	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.053	-0.020	35.939	0.001	0.001	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.051	0.048	38.137	0.001	0.001	0.000	0.000	0.000	0.000
108	A	111	THR	0	-0.066	-0.022	40.452	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	112	CYS	0	0.092	0.040	43.043	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	ASN	0	-0.032	-0.017	46.221	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.885	-0.957	47.449	0.005	0.005	0.000	0.000	0.000	0.000
112	A	115	PHE	0	0.002	0.012	50.397	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.828	0.903	52.009	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.918	-0.937	49.320	0.013	0.013	0.000	0.000	0.000	0.000
115	A	119	HIS	0	-0.068	-0.024	46.417	0.002	0.002	0.000	0.000	0.000	0.000
116	A	120	ALA	0	0.059	0.021	42.670	0.000	0.000	0.000	0.000	0.000	0.000
117	A	121	ILE	0	-0.036	-0.016	39.512	0.000	0.000	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.947	0.953	40.582	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.066	-0.037	38.698	0.005	0.005	0.000	0.000	0.000	0.000
120	A	124	TYR	0	0.027	0.012	34.110	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	125	THR	0	0.004	0.001	29.546	0.003	0.003	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.012	0.002	30.443	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	127	TRP	0	-0.013	-0.008	24.601	0.008	0.008	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.939	0.954	25.338	-0.090	-0.090	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.015	0.003	19.664	0.005	0.005	0.000	0.000	0.000	0.000
126	A	130	GLY	0	-0.016	0.001	20.575	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.871	-0.934	17.201	0.261	0.261	0.000	0.000	0.000	0.000
128	A	132	TYR	0	-0.067	-0.083	17.148	0.000	0.000	0.000	0.000	0.000	0.000
129	A	133	GLY	0	-0.010	0.016	16.508	0.001	0.001	0.000	0.000	0.000	0.000
130	A	134	SER	0	0.013	-0.008	15.209	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.073	-0.027	8.633	0.047	0.047	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.010	0.008	11.766	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.033	0.018	10.819	0.049	0.049	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.811	0.859	6.370	0.600	0.600	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.842	-0.923	4.884	0.112	0.112	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.933	0.974	4.246	-0.450	-0.257	0.000	-0.020	-0.173	0.000
137	A	141	MET	0	-0.002	0.020	5.720	0.050	0.050	0.000	0.000	0.000	0.000
138	A	142	MET	0	-0.023	-0.016	2.143	-0.798	-0.382	2.043	-0.553	-1.905	0.000
139	A	143	ALA	0	-0.028	-0.019	2.128	-2.051	-0.607	2.518	-1.918	-2.043	-0.001
140	A	144	GLU	-1	-0.724	-0.843	2.844	2.416	0.539	0.143	2.015	-0.280	-0.001
141	A	145	ILE	0	-0.014	-0.011	6.317	-0.054	-0.054	0.000	0.000	0.000	0.000
142	A	146	TYR	0	-0.050	-0.033	2.555	-2.556	-0.210	0.981	-1.019	-2.308	-0.011
143	A	147	ALA	0	-0.032	0.001	5.152	0.002	0.061	-0.001	-0.002	-0.056	0.000
144	A	148	ASN	0	-0.058	-0.038	7.086	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	149	GLY	0	0.038	0.021	9.436	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	150	PRO	0	-0.083	-0.038	10.779	0.023	0.023	0.000	0.000	0.000	0.000
147	A	151	ILE	0	0.011	0.018	9.593	0.034	0.034	0.000	0.000	0.000	0.000
148	A	152	SER	0	-0.044	-0.032	13.157	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	153	CYS	0	-0.025	-0.001	12.693	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	154	GLY	0	0.064	0.044	16.098	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	155	ILE	0	-0.013	-0.018	17.951	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	156	MET	0	-0.017	0.024	20.264	0.005	0.005	0.000	0.000	0.000	0.000
153	A	157	ALA	0	-0.006	-0.024	23.491	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.016	-0.035	25.426	0.004	0.004	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.880	-0.947	27.819	-0.039	-0.039	0.000	0.000	0.000	0.000
156	A	160	ARG	1	0.866	0.926	24.982	0.092	0.092	0.000	0.000	0.000	0.000
157	A	161	LEU	0	-0.007	0.005	22.191	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.030	0.004	26.117	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	163	ASN	0	-0.066	-0.041	28.726	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	TYR	0	-0.066	-0.028	21.252	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	165	THR	0	0.014	-0.005	26.937	0.005	0.005	0.000	0.000	0.000	0.000
162	A	166	GLY	0	-0.010	-0.003	23.818	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	167	GLY	0	-0.044	-0.013	22.201	0.005	0.005	0.000	0.000	0.000	0.000
164	A	168	ILE	0	-0.036	-0.017	17.022	0.003	0.003	0.000	0.000	0.000	0.000
165	A	169	TYR	0	0.013	-0.030	19.750	0.008	0.008	0.000	0.000	0.000	0.000
166	A	170	ALA	0	0.018	-0.007	19.392	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	171	GLU	-1	-0.815	-0.850	21.441	-0.059	-0.059	0.000	0.000	0.000	0.000
168	A	172	TYR	0	-0.049	-0.015	23.577	0.003	0.003	0.000	0.000	0.000	0.000
169	A	173	GLN	0	0.017	-0.002	24.586	0.008	0.008	0.000	0.000	0.000	0.000
170	A	174	ASP	-1	-0.982	-0.972	25.175	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	175	THR	0	-0.014	-0.023	26.819	0.007	0.007	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.014	-0.021	22.205	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	177	TYR	0	0.001	-0.009	24.722	0.007	0.007	0.000	0.000	0.000	0.000
174	A	178	ILE	0	-0.022	0.002	19.933	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	179	ASN	0	-0.016	-0.001	23.663	0.002	0.002	0.000	0.000	0.000	0.000
176	A	180	HIS	0	0.003	-0.006	22.992	0.005	0.005	0.000	0.000	0.000	0.000
177	A	181	VAL	0	0.008	0.006	19.642	0.005	0.005	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.026	-0.002	16.922	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	183	SER	0	0.002	-0.002	15.381	0.011	0.011	0.000	0.000	0.000	0.000
180	A	184	VAL	0	-0.008	-0.008	10.456	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	185	ALA	0	0.008	-0.012	11.655	0.037	0.037	0.000	0.000	0.000	0.000
182	A	186	GLY	0	0.060	0.020	8.563	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	187	TRP	0	-0.064	-0.026	2.412	-1.017	0.262	0.533	-0.475	-1.337	-0.003
184	A	188	GLY	0	0.036	0.003	8.987	-0.111	-0.111	0.000	0.000	0.000	0.000
185	A	189	ILE	0	-0.019	-0.010	9.263	0.035	0.035	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.071	-0.039	12.404	0.009	0.009	0.000	0.000	0.000	0.000
187	A	191	ASP	-1	-0.871	-0.920	16.131	-0.288	-0.288	0.000	0.000	0.000	0.000
188	A	192	GLY	0	-0.030	-0.017	15.454	0.025	0.025	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.034	-0.007	15.434	0.007	0.007	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.753	-0.812	8.309	-0.763	-0.763	0.000	0.000	0.000	0.000
191	A	195	TYR	0	-0.047	-0.039	11.651	0.085	0.085	0.000	0.000	0.000	0.000
192	A	196	TRP	0	0.001	0.002	6.945	-0.105	-0.105	0.000	0.000	0.000	0.000
193	A	197	ILE	0	-0.043	-0.020	11.461	0.021	0.021	0.000	0.000	0.000	0.000
194	A	198	VAL	0	-0.024	-0.033	13.273	0.025	0.025	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.845	0.929	15.767	0.021	0.021	0.000	0.000	0.000	0.000
196	A	200	ASN	0	0.027	0.008	18.576	0.023	0.023	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.024	-0.021	21.693	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	202	TRP	0	-0.012	-0.015	24.807	0.002	0.002	0.000	0.000	0.000	0.000
199	A	203	GLY	0	0.034	0.017	27.194	0.001	0.001	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.879	-0.933	27.009	-0.076	-0.076	0.000	0.000	0.000	0.000
201	A	205	PRO	0	-0.004	-0.012	28.093	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	206	TRP	0	-0.011	0.027	22.377	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	207	GLY	0	0.026	0.026	24.660	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	208	GLU	-1	-0.747	-0.831	20.154	-0.196	-0.196	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.823	0.891	22.636	0.087	0.087	0.000	0.000	0.000	0.000
206	A	210	GLY	0	0.031	0.007	24.161	0.003	0.003	0.000	0.000	0.000	0.000
207	A	211	TRP	0	-0.068	-0.036	15.653	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.004	-0.001	18.519	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	213	ARG	1	0.814	0.897	15.936	0.237	0.237	0.000	0.000	0.000	0.000
210	A	214	ILE	0	0.000	0.009	15.430	0.013	0.013	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.014	-0.011	14.691	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	216	THR	0	-0.002	-0.012	9.636	0.051	0.051	0.000	0.000	0.000	0.000
213	A	217	SER	0	0.002	-0.049	11.428	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	218	THR	0	-0.050	-0.042	10.509	0.048	0.048	0.000	0.000	0.000	0.000
215	A	219	TYR	0	-0.010	0.004	13.386	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.916	0.937	16.379	0.154	0.154	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.868	-0.931	17.764	-0.128	-0.128	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.031	0.028	15.692	0.025	0.025	0.000	0.000	0.000	0.000
219	A	223	LYS	1	0.802	0.904	16.747	0.141	0.141	0.000	0.000	0.000	0.000
220	A	224	GLY	0	0.037	0.022	16.254	0.009	0.009	0.000	0.000	0.000	0.000
221	A	225	ALA	0	0.019	0.005	16.363	0.004	0.004	0.000	0.000	0.000	0.000
222	A	226	ARG	1	0.911	0.965	17.527	0.051	0.051	0.000	0.000	0.000	0.000
223	A	227	TYR	0	-0.015	-0.016	19.575	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	228	ASN	0	-0.028	-0.019	14.065	0.016	0.016	0.000	0.000	0.000	0.000
225	A	229	LEU	0	0.021	0.020	17.780	0.006	0.006	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.093	0.048	18.273	0.007	0.007	0.000	0.000	0.000	0.000
227	A	231	ILE	0	0.000	0.012	13.635	0.013	0.013	0.000	0.000	0.000	0.000
228	A	232	GLU	-1	-0.753	-0.882	11.211	-0.069	-0.069	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.933	-0.964	13.526	0.071	0.071	0.000	0.000	0.000	0.000
230	A	234	HIS	0	0.010	-0.006	16.241	0.028	0.028	0.000	0.000	0.000	0.000
231	A	236	THR	0	-0.018	-0.032	14.807	0.031	0.031	0.000	0.000	0.000	0.000
232	A	237	PHE	0	-0.011	-0.021	12.934	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	238	GLY	0	0.075	0.019	15.019	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	239	ASP	-1	-0.836	-0.888	15.837	0.267	0.267	0.000	0.000	0.000	0.000
235	A	240	PRO	0	0.002	0.017	16.850	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	241	ILE	0	-0.005	-0.009	19.756	0.015	0.015	0.000	0.000	0.000	0.000
237	A	242	VAL	0	-0.033	-0.015	20.741	-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)