FMO DATABASE

FMODB ID: QV1MY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3112954.612137
FMO2-HF: Nuclear repulsion	3015077.766348
FMO2-HF: Total energy	-97876.845789
FMO2-MP2: Total energy	-98154.830489

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.
-2.688	1.657	7.872	-2.583	-9.634	-0.01

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 : 0.043 / q_NPA : 0.024

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	0.961	0.962	3.498	0.276	2.451	0.007	-1.096	-1.086	0.004
4	A	4	SER	0	-0.017	-0.011	6.030	0.475	0.475	0.000	0.000	0.000	0.000
5	A	5	TRP	0	0.021	0.018	5.627	-0.191	-0.191	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.712	-0.851	7.595	-0.253	-0.253	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.032	0.027	8.417	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.844	0.907	12.229	0.291	0.291	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.095	-0.064	13.943	0.037	0.037	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.025	0.031	11.254	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.926	-0.959	13.527	-0.198	-0.198	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.036	-0.025	15.602	0.033	0.033	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.048	-0.014	16.846	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.038	0.029	16.331	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.004	-0.012	14.760	0.040	0.040	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.035	-0.005	16.824	0.022	0.022	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.018	-0.017	18.085	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.007	-0.008	21.369	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.015	0.008	23.335	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.877	0.949	24.241	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.025	-0.014	26.351	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.033	0.030	26.552	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.023	0.004	29.320	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.001	0.002	32.482	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.000	-0.008	34.133	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.046	-0.008	36.619	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.023	0.008	32.077	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.037	0.003	31.639	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.030	30.143	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.047	0.011	28.591	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.024	0.001	23.983	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.023	0.021	23.193	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.052	0.039	23.418	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.020	0.003	23.935	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.012	0.007	18.805	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.022	0.005	18.908	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.004	-0.031	19.769	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.005	-0.004	19.835	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.008	0.012	15.441	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.013	0.006	16.650	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.003	-0.002	18.907	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.768	-0.879	15.638	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.804	0.902	10.940	-0.198	-0.198	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.037	-0.011	16.053	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.009	-0.001	18.031	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.005	0.002	11.814	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.838	0.922	15.510	-0.195	-0.195	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.793	0.902	17.441	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.928	0.952	17.351	-0.119	-0.119	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.032	0.030	18.912	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.048	-0.007	20.504	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	TRP	0	0.012	0.031	23.976	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.039	-0.033	26.780	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.033	0.007	23.250	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.014	-0.032	22.245	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.003	-0.002	23.667	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.007	0.011	23.248	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.007	-0.003	26.861	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.005	0.003	26.453	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.010	0.000	28.792	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.029	0.028	31.447	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.001	0.004	26.850	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.058	-0.040	30.120	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.740	-0.857	31.998	0.018	0.018	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.089	-0.068	34.005	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.046	0.025	30.500	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.076	-0.033	30.604	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.038	0.011	27.458	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.013	-0.017	28.699	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.018	0.011	31.029	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.909	-0.953	33.219	0.004	0.004	0.000	0.000	0.000	0.000
72	A	73	GLY	0	-0.051	-0.016	29.740	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.002	-0.010	28.246	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.007	0.003	23.346	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.733	-0.881	19.276	0.063	0.063	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.013	-0.015	19.329	0.006	0.006	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.010	0.001	21.860	0.006	0.006	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.020	0.005	23.163	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	TRP	0	0.000	0.010	16.899	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.830	-0.854	21.951	0.103	0.103	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.019	0.002	24.648	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.037	-0.025	23.229	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	HIS	0	-0.089	-0.053	22.869	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.040	-0.014	25.068	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	86	HIS	0	-0.082	-0.030	28.706	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.005	0.002	27.311	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.002	0.001	24.717	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.014	0.012	28.301	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.836	-0.889	29.108	0.011	0.011	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.780	-0.921	29.314	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.092	-0.080	31.010	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	CYS	0	-0.140	-0.068	33.678	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.041	-0.031	34.347	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.056	0.044	33.766	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.062	-0.032	31.200	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.009	-0.016	33.631	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.047	-0.017	33.953	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.953	0.974	34.891	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.768	-0.892	36.007	0.013	0.013	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.143	-0.091	37.720	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.915	-0.944	38.853	0.023	0.023	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.849	-0.923	39.504	0.021	0.021	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.927	0.932	40.383	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.022	-0.009	40.507	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	ASN	0	0.004	0.015	38.088	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.085	-0.051	35.462	0.001	0.001	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.054	0.047	37.915	0.001	0.001	0.000	0.000	0.000	0.000
108	A	111	THR	0	-0.064	-0.023	40.268	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	112	CYS	0	0.074	0.033	42.849	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	ASN	0	-0.020	-0.013	46.011	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.900	-0.974	47.223	0.002	0.002	0.000	0.000	0.000	0.000
112	A	115	PHE	0	0.000	0.008	50.178	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.902	0.967	51.681	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.974	-0.992	49.045	0.011	0.011	0.000	0.000	0.000	0.000
115	A	119	HIS	0	-0.052	-0.001	46.225	0.002	0.002	0.000	0.000	0.000	0.000
116	A	120	ALA	0	0.056	0.014	42.410	0.000	0.000	0.000	0.000	0.000	0.000
117	A	121	ILE	0	-0.037	-0.010	39.525	0.000	0.000	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.941	0.949	40.453	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.064	-0.040	38.113	0.005	0.005	0.000	0.000	0.000	0.000
120	A	124	TYR	0	0.031	0.018	33.983	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	125	THR	0	0.000	-0.003	29.512	0.003	0.003	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.009	0.007	30.308	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	127	TRP	0	-0.017	-0.009	24.170	0.008	0.008	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.949	0.966	25.158	-0.084	-0.084	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.003	-0.003	19.427	0.003	0.003	0.000	0.000	0.000	0.000
126	A	130	GLY	0	-0.020	0.004	20.386	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.853	-0.923	17.046	0.252	0.252	0.000	0.000	0.000	0.000
128	A	132	TYR	0	-0.088	-0.117	17.064	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	133	GLY	0	-0.011	0.013	16.451	0.003	0.003	0.000	0.000	0.000	0.000
130	A	134	SER	0	0.004	-0.007	15.265	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.070	-0.025	8.761	0.049	0.049	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.002	0.004	11.874	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.044	0.026	10.892	0.053	0.053	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.782	0.851	6.159	0.528	0.528	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.830	-0.910	4.868	0.091	0.091	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.950	0.979	4.435	-0.422	-0.254	-0.001	-0.012	-0.155	0.000
137	A	141	MET	0	0.003	0.020	5.760	0.058	0.058	0.000	0.000	0.000	0.000
138	A	142	MET	0	-0.035	-0.018	2.208	-1.103	-0.463	2.221	-0.648	-2.214	0.001
139	A	143	ALA	0	-0.028	-0.021	1.986	-1.894	-1.135	4.646	-2.920	-2.485	-0.002
140	A	144	GLU	-1	-0.793	-0.908	2.764	3.561	0.416	0.137	3.288	-0.280	-0.002
141	A	145	ILE	0	-0.025	-0.017	5.956	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	146	TYR	0	-0.067	-0.036	3.010	-2.442	-0.016	0.640	-0.812	-2.254	-0.009
143	A	147	ALA	0	-0.034	-0.002	4.943	0.027	0.103	-0.001	-0.003	-0.071	0.000
144	A	148	ASN	0	-0.029	-0.011	6.723	-0.055	-0.055	0.000	0.000	0.000	0.000
145	A	149	GLY	0	0.031	0.015	9.309	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	150	PRO	0	-0.090	-0.038	10.394	0.018	0.018	0.000	0.000	0.000	0.000
147	A	151	ILE	0	0.022	0.025	9.132	0.041	0.041	0.000	0.000	0.000	0.000
148	A	152	SER	0	-0.037	-0.024	12.706	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	153	CYS	0	-0.021	0.008	12.623	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	154	GLY	0	0.062	0.044	15.805	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	155	ILE	0	-0.012	-0.013	17.753	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	156	MET	0	-0.006	0.035	20.071	0.007	0.007	0.000	0.000	0.000	0.000
153	A	157	ALA	0	-0.002	-0.022	23.339	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.021	-0.033	25.226	0.005	0.005	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.889	-0.959	27.666	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	160	ARG	1	0.854	0.933	24.916	0.101	0.101	0.000	0.000	0.000	0.000
157	A	161	LEU	0	-0.015	-0.002	22.276	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.036	0.005	25.936	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	163	ASN	0	0.003	0.001	28.492	0.002	0.002	0.000	0.000	0.000	0.000
160	A	164	TYR	0	-0.091	-0.045	21.120	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	165	THR	0	-0.013	-0.014	26.732	0.002	0.002	0.000	0.000	0.000	0.000
162	A	166	GLY	0	0.028	0.012	23.783	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	167	GLY	0	-0.057	-0.018	22.147	0.005	0.005	0.000	0.000	0.000	0.000
164	A	168	ILE	0	-0.033	-0.013	16.618	0.001	0.001	0.000	0.000	0.000	0.000
165	A	169	TYR	0	0.017	-0.009	19.666	0.010	0.010	0.000	0.000	0.000	0.000
166	A	170	ALA	0	0.006	-0.011	19.343	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	171	GLU	-1	-0.830	-0.889	21.431	-0.065	-0.065	0.000	0.000	0.000	0.000
168	A	172	TYR	0	-0.061	-0.024	23.587	0.003	0.003	0.000	0.000	0.000	0.000
169	A	173	GLN	0	0.032	0.009	24.683	0.010	0.010	0.000	0.000	0.000	0.000
170	A	174	ASP	-1	-1.017	-1.006	25.253	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	175	THR	0	0.007	0.007	26.869	0.008	0.008	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.016	-0.023	22.215	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	177	TYR	0	-0.006	-0.019	24.698	0.006	0.006	0.000	0.000	0.000	0.000
174	A	178	ILE	0	-0.002	0.005	19.879	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	179	ASN	0	-0.018	-0.003	23.509	0.002	0.002	0.000	0.000	0.000	0.000
176	A	180	HIS	0	-0.012	-0.001	22.509	0.005	0.005	0.000	0.000	0.000	0.000
177	A	181	VAL	0	0.019	0.009	19.025	0.004	0.004	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.032	0.001	16.759	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	183	SER	0	-0.008	-0.002	14.934	0.009	0.009	0.000	0.000	0.000	0.000
180	A	184	VAL	0	0.000	-0.006	10.003	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	185	ALA	0	-0.004	-0.015	11.131	0.032	0.032	0.000	0.000	0.000	0.000
182	A	186	GLY	0	0.056	0.016	8.136	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	187	TRP	0	-0.051	-0.030	2.692	-0.932	0.314	0.223	-0.380	-1.089	-0.002
184	A	188	GLY	0	0.019	-0.005	8.967	-0.110	-0.110	0.000	0.000	0.000	0.000
185	A	189	ILE	0	-0.012	-0.002	9.805	0.031	0.031	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.052	-0.020	12.295	0.007	0.007	0.000	0.000	0.000	0.000
187	A	191	ASP	-1	-0.886	-0.940	16.026	-0.289	-0.289	0.000	0.000	0.000	0.000
188	A	192	GLY	0	-0.035	-0.019	15.301	0.025	0.025	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.027	-0.007	15.284	0.007	0.007	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.733	-0.811	8.449	-0.716	-0.716	0.000	0.000	0.000	0.000
191	A	195	TYR	0	-0.054	-0.043	11.570	0.079	0.079	0.000	0.000	0.000	0.000
192	A	196	TRP	0	0.007	0.006	6.761	-0.115	-0.115	0.000	0.000	0.000	0.000
193	A	197	ILE	0	-0.052	-0.024	11.348	0.030	0.030	0.000	0.000	0.000	0.000
194	A	198	VAL	0	-0.028	-0.034	12.911	0.018	0.018	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.877	0.943	15.418	0.051	0.051	0.000	0.000	0.000	0.000
196	A	200	ASN	0	0.023	0.012	18.167	0.023	0.023	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.035	-0.042	21.311	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	202	TRP	0	0.011	-0.006	24.396	0.004	0.004	0.000	0.000	0.000	0.000
199	A	203	GLY	0	0.027	0.007	26.777	0.002	0.002	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.886	-0.928	26.602	-0.086	-0.086	0.000	0.000	0.000	0.000
201	A	205	PRO	0	-0.016	-0.023	27.687	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	206	TRP	0	-0.013	0.029	22.112	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	207	GLY	0	0.018	0.025	24.367	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	208	GLU	-1	-0.740	-0.844	20.218	-0.208	-0.208	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.818	0.888	22.461	0.100	0.100	0.000	0.000	0.000	0.000
206	A	210	GLY	0	0.027	0.005	23.776	0.002	0.002	0.000	0.000	0.000	0.000
207	A	211	TRP	0	-0.076	-0.037	15.217	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.015	0.005	17.968	0.001	0.001	0.000	0.000	0.000	0.000
209	A	213	ARG	1	0.792	0.896	15.812	0.249	0.249	0.000	0.000	0.000	0.000
210	A	214	ILE	0	0.012	0.011	15.206	0.016	0.016	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.009	-0.008	14.600	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	216	THR	0	-0.027	-0.033	9.848	0.047	0.047	0.000	0.000	0.000	0.000
213	A	217	SER	0	-0.009	-0.026	11.422	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	218	THR	0	-0.004	-0.020	10.943	0.050	0.050	0.000	0.000	0.000	0.000
215	A	219	TYR	0	-0.020	0.012	13.570	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.906	0.930	16.585	0.155	0.155	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.908	-0.952	17.918	-0.139	-0.139	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.022	0.026	15.694	0.026	0.026	0.000	0.000	0.000	0.000
219	A	223	LYS	1	0.879	0.943	16.755	0.110	0.110	0.000	0.000	0.000	0.000
220	A	224	GLY	0	0.050	0.023	16.421	0.008	0.008	0.000	0.000	0.000	0.000
221	A	225	ALA	0	0.023	0.008	16.578	0.002	0.002	0.000	0.000	0.000	0.000
222	A	226	ARG	1	0.903	0.960	17.656	0.055	0.055	0.000	0.000	0.000	0.000
223	A	227	TYR	0	-0.029	-0.027	19.672	0.003	0.003	0.000	0.000	0.000	0.000
224	A	228	ASN	0	-0.010	-0.005	14.434	0.016	0.016	0.000	0.000	0.000	0.000
225	A	229	LEU	0	0.028	0.023	17.712	0.004	0.004	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.105	0.050	18.351	0.007	0.007	0.000	0.000	0.000	0.000
227	A	231	ILE	0	0.005	0.009	13.401	0.013	0.013	0.000	0.000	0.000	0.000
228	A	232	GLU	-1	-0.781	-0.915	11.812	-0.089	-0.089	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.955	-0.973	13.466	0.068	0.068	0.000	0.000	0.000	0.000
230	A	234	HIS	0	-0.001	-0.008	16.210	0.030	0.030	0.000	0.000	0.000	0.000
231	A	236	THR	0	0.004	-0.001	14.618	0.032	0.032	0.000	0.000	0.000	0.000
232	A	237	PHE	0	-0.015	-0.029	12.397	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	238	GLY	0	0.070	0.006	14.919	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	239	ASP	-1	-0.840	-0.892	15.400	0.257	0.257	0.000	0.000	0.000	0.000
235	A	240	PRO	0	-0.026	0.012	16.511	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	241	ILE	0	0.013	-0.021	19.346	0.016	0.016	0.000	0.000	0.000	0.000
237	A	242	VAL	0	-0.036	-0.013	20.499	-0.011	-0.011	0.000	0.000	0.000	0.000

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