FMO DATABASE

FMODB ID: YY6J2

Calculation Name: 1MIR-A-Xray319

Preferred Name: Cathepsin B

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1MIR

Chain ID: A

ChEMBL ID: CHEMBL2602

UniProt ID: P00787

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	308
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4713033.622536
FMO2-HF: Nuclear repulsion	4588559.953756
FMO2-HF: Total energy	-124473.66878
FMO2-MP2: Total energy	-124827.420897

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:9:ACE )

Summations of interaction energy for fragment #1(A:9:ACE )

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.
1.985	3.034	-0.003	-0.383	-0.664	0

Interaction energy analysis for fragmet #1(A:9:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.005

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].
3	A	11	ASP	-1	-0.860	-0.943	3.841	-0.137	0.690	-0.005	-0.322	-0.501
4	A	12	ASP	-1	-0.931	-0.952	6.602	-0.685	-0.685	0.000	0.000	0.000
5	A	13	MET	0	0.001	0.008	4.686	0.169	0.233	0.000	-0.006	-0.057
6	A	14	ILE	0	0.025	0.018	5.545	0.168	0.168	0.000	0.000	0.000
7	A	15	ASN	0	-0.032	-0.022	8.655	0.149	0.149	0.000	0.000	0.000
8	A	16	TYR	0	-0.032	-0.007	11.266	0.042	0.042	0.000	0.000	0.000
9	A	17	ILE	0	0.041	0.008	9.335	0.036	0.036	0.000	0.000	0.000
10	A	18	ASN	0	0.022	0.011	12.836	0.043	0.043	0.000	0.000	0.000
11	A	19	LYS	1	0.855	0.917	14.972	0.233	0.233	0.000	0.000	0.000
12	A	20	GLN	0	-0.037	0.001	15.375	0.009	0.009	0.000	0.000	0.000
13	A	21	ASN	0	-0.083	-0.020	18.106	0.003	0.003	0.000	0.000	0.000
14	A	22	THR	0	-0.009	-0.011	17.296	-0.004	-0.004	0.000	0.000	0.000
15	A	23	THR	0	-0.012	-0.017	19.377	-0.002	-0.002	0.000	0.000	0.000
16	A	24	TRP	0	-0.052	0.006	10.945	0.015	0.015	0.000	0.000	0.000
17	A	25	GLN	0	0.000	0.006	14.968	-0.014	-0.014	0.000	0.000	0.000
18	A	26	ALA	0	0.011	0.009	10.007	0.040	0.040	0.000	0.000	0.000
19	A	27	GLY	0	0.006	-0.024	10.081	-0.089	-0.089	0.000	0.000	0.000
20	A	28	ARG	1	0.862	0.931	3.857	0.798	0.920	0.002	-0.042	-0.083
21	A	29	ASN	0	-0.040	-0.027	6.895	-0.177	-0.177	0.000	0.000	0.000
22	A	30	PHE	0	0.015	0.017	5.202	0.012	0.012	0.000	0.000	0.000
23	A	31	TYR	0	-0.035	-0.020	5.517	-0.041	-0.041	0.000	0.000	0.000
24	A	32	ASN	0	-0.076	-0.036	7.435	-0.015	-0.015	0.000	0.000	0.000
25	A	33	VAL	0	0.023	0.015	5.291	0.018	0.018	0.000	0.000	0.000
26	A	34	ASP	-1	-0.812	-0.905	6.216	0.316	0.316	0.000	0.000	0.000
27	A	35	ILE	0	0.015	0.001	5.318	0.179	0.179	0.000	0.000	0.000
28	A	36	SER	0	0.030	0.002	7.900	0.089	0.089	0.000	0.000	0.000
29	A	37	TYR	0	-0.015	-0.039	9.316	-0.050	-0.050	0.000	0.000	0.000
30	A	38	LEU	0	0.025	0.009	4.719	-0.013	0.023	0.000	-0.013	-0.023
31	A	39	LYS	1	0.872	0.936	9.376	-0.520	-0.520	0.000	0.000	0.000
32	A	40	LYS	1	0.930	0.963	12.172	-0.294	-0.294	0.000	0.000	0.000
33	A	41	LEU	0	-0.007	0.018	10.362	-0.034	-0.034	0.000	0.000	0.000
34	A	42	CYS	0	-0.074	-0.004	11.863	-0.035	-0.035	0.000	0.000	0.000
35	A	43	GLY	0	0.045	0.026	14.813	-0.036	-0.036	0.000	0.000	0.000
36	A	44	THR	0	-0.047	-0.033	18.329	-0.027	-0.027	0.000	0.000	0.000
37	A	45	VAL	0	-0.043	0.005	19.961	0.011	0.011	0.000	0.000	0.000
38	A	46	LEU	0	-0.001	-0.013	19.488	-0.008	-0.008	0.000	0.000	0.000
39	A	47	GLY	0	-0.016	-0.004	23.292	-0.008	-0.008	0.000	0.000	0.000
40	A	48	GLY	0	-0.013	0.004	26.570	-0.008	-0.008	0.000	0.000	0.000
41	A	49	PRO	0	-0.061	-0.028	28.797	-0.003	-0.003	0.000	0.000	0.000
42	A	50	LYS	1	0.999	0.993	29.670	-0.086	-0.086	0.000	0.000	0.000
43	A	51	LEU	0	-0.003	0.010	33.175	-0.005	-0.005	0.000	0.000	0.000
44	A	52	PRO	0	-0.027	0.017	35.862	0.000	0.000	0.000	0.000	0.000
45	A	53	GLU	-1	-0.884	-0.962	36.796	0.063	0.063	0.000	0.000	0.000
46	A	54	ARG	1	0.824	0.940	37.853	-0.062	-0.062	0.000	0.000	0.000
47	A	55	VAL	0	-0.041	-0.030	39.759	0.000	0.000	0.000	0.000	0.000
48	A	56	GLY	0	0.039	0.050	40.420	-0.001	-0.001	0.000	0.000	0.000
49	A	57	PHE	0	-0.015	-0.044	39.172	-0.002	-0.002	0.000	0.000	0.000
50	A	58	SER	0	-0.071	-0.055	39.064	-0.002	-0.002	0.000	0.000	0.000
51	A	59	GLU	-1	-0.991	-0.989	41.099	0.038	0.038	0.000	0.000	0.000
52	A	60	ASP	-1	-0.921	-0.943	44.142	0.036	0.036	0.000	0.000	0.000
53	A	61	ILE	0	-0.100	-0.048	40.438	-0.001	-0.001	0.000	0.000	0.000
54	A	62	ASN	0	-0.003	-0.001	42.330	0.001	0.001	0.000	0.000	0.000
55	A	1	LEU	0	-0.047	-0.030	36.912	0.001	0.001	0.000	0.000	0.000
56	A	2	PRO	0	-0.003	0.015	36.513	-0.002	-0.002	0.000	0.000	0.000
57	A	3	GLU	-1	-0.919	-0.967	34.130	0.048	0.048	0.000	0.000	0.000
58	A	4	SER	0	-0.023	-0.027	32.066	0.005	0.005	0.000	0.000	0.000
59	A	5	PHE	0	-0.034	-0.007	31.936	-0.003	-0.003	0.000	0.000	0.000
60	A	6	ASP	-1	-0.724	-0.864	29.297	0.096	0.096	0.000	0.000	0.000
61	A	7	ALA	0	-0.004	-0.004	30.713	-0.004	-0.004	0.000	0.000	0.000
62	A	8	ARG	1	0.825	0.904	25.138	-0.108	-0.108	0.000	0.000	0.000
63	A	9	GLU	-1	-0.970	-0.976	31.755	0.058	0.058	0.000	0.000	0.000
64	A	10	GLN	0	-0.067	-0.020	34.452	-0.004	-0.004	0.000	0.000	0.000
65	A	11	TRP	0	0.009	-0.010	34.027	-0.002	-0.002	0.000	0.000	0.000
66	A	12	SER	0	0.104	0.058	35.155	0.002	0.002	0.000	0.000	0.000
67	A	13	ASN	0	-0.101	-0.052	36.197	0.002	0.002	0.000	0.000	0.000
68	A	43	CYS	0	-0.034	0.024	35.003	-0.007	-0.007	0.000	0.000	0.000
69	A	15	PRO	0	0.028	0.021	32.821	0.004	0.004	0.000	0.000	0.000
70	A	16	THR	0	0.060	0.010	30.292	0.004	0.004	0.000	0.000	0.000
71	A	17	ILE	0	0.002	0.024	28.795	0.010	0.010	0.000	0.000	0.000
72	A	18	ALA	0	-0.024	-0.035	27.092	0.004	0.004	0.000	0.000	0.000
73	A	19	GLN	0	-0.093	-0.044	25.935	0.007	0.007	0.000	0.000	0.000
74	A	20	ILE	0	0.008	0.012	19.846	0.005	0.005	0.000	0.000	0.000
75	A	21	ARG	1	0.828	0.928	22.428	-0.131	-0.131	0.000	0.000	0.000
76	A	22	ASP	-1	-0.839	-0.950	17.548	0.301	0.301	0.000	0.000	0.000
77	A	23	GLN	0	-0.002	0.005	16.886	-0.022	-0.022	0.000	0.000	0.000
78	A	24	GLY	0	0.037	0.021	17.414	-0.015	-0.015	0.000	0.000	0.000
79	A	25	SER	0	-0.020	-0.018	15.446	0.056	0.056	0.000	0.000	0.000
80	A	71	CYS	0	-0.048	-0.018	16.437	-0.016	-0.016	0.000	0.000	0.000
81	A	27	GLY	0	0.075	0.044	18.160	0.024	0.024	0.000	0.000	0.000
82	A	28	SER	0	-0.051	-0.073	18.933	-0.016	-0.016	0.000	0.000	0.000
83	A	29	SER	0	0.019	0.026	18.386	-0.026	-0.026	0.000	0.000	0.000
84	A	30	TRP	0	-0.046	-0.023	20.664	-0.027	-0.027	0.000	0.000	0.000
85	A	31	ALA	0	-0.014	-0.015	23.491	-0.016	-0.016	0.000	0.000	0.000
86	A	32	PHE	0	-0.043	-0.041	22.162	-0.012	-0.012	0.000	0.000	0.000
87	A	33	GLY	0	0.100	0.055	23.621	-0.009	-0.009	0.000	0.000	0.000
88	A	34	ALA	0	-0.017	0.006	24.678	-0.014	-0.014	0.000	0.000	0.000
89	A	35	VAL	0	-0.012	-0.033	27.195	-0.009	-0.009	0.000	0.000	0.000
90	A	36	GLU	-1	-0.906	-0.940	23.138	0.174	0.174	0.000	0.000	0.000
91	A	37	ALA	0	0.027	0.017	27.888	-0.009	-0.009	0.000	0.000	0.000
92	A	38	MET	0	-0.063	-0.035	29.976	-0.010	-0.010	0.000	0.000	0.000
93	A	39	SER	0	-0.018	-0.022	30.990	-0.008	-0.008	0.000	0.000	0.000
94	A	40	ASP	-1	-0.775	-0.894	30.061	0.099	0.099	0.000	0.000	0.000
95	A	41	ARG	1	0.784	0.892	33.094	-0.087	-0.087	0.000	0.000	0.000
96	A	42	ILE	0	-0.024	-0.003	35.927	-0.006	-0.006	0.000	0.000	0.000
97	A	44	ILE	0	0.042	0.017	34.553	-0.004	-0.004	0.000	0.000	0.000
98	A	45	HIS	0	-0.116	-0.076	38.195	-0.006	-0.006	0.000	0.000	0.000
99	A	46	THR	0	-0.059	-0.044	41.249	-0.004	-0.004	0.000	0.000	0.000
100	A	47	ASN	0	-0.031	-0.026	42.687	-0.001	-0.001	0.000	0.000	0.000
101	A	48	GLY	0	-0.004	-0.011	40.471	-0.002	-0.002	0.000	0.000	0.000
102	A	49	ARG	1	0.862	0.947	41.444	-0.042	-0.042	0.000	0.000	0.000
103	A	50	VAL	0	0.001	0.006	40.571	-0.001	-0.001	0.000	0.000	0.000
104	A	51	ASN	0	0.027	0.002	35.754	0.004	0.004	0.000	0.000	0.000
105	A	52	VAL	0	-0.034	-0.010	35.868	-0.001	-0.001	0.000	0.000	0.000
106	A	53	GLU	-1	-0.848	-0.918	30.009	0.103	0.103	0.000	0.000	0.000
107	A	54	VAL	0	-0.012	-0.017	31.955	-0.003	-0.003	0.000	0.000	0.000
108	A	55	SER	0	-0.038	-0.011	30.691	0.009	0.009	0.000	0.000	0.000
109	A	56	ALA	0	0.040	0.017	25.977	0.000	0.000	0.000	0.000	0.000
110	A	57	GLU	-1	-0.790	-0.882	28.039	0.119	0.119	0.000	0.000	0.000
111	A	58	ASP	-1	-0.690	-0.845	29.216	0.078	0.078	0.000	0.000	0.000
112	A	59	LEU	0	-0.041	0.003	28.572	-0.004	-0.004	0.000	0.000	0.000
113	A	60	LEU	0	-0.006	0.003	24.271	-0.001	-0.001	0.000	0.000	0.000
114	A	61	THR	0	-0.007	-0.002	27.981	-0.004	-0.004	0.000	0.000	0.000
115	A	128	CYS	0	-0.064	-0.031	30.467	-0.009	-0.009	0.000	0.000	0.000
116	A	67	CYS	0	-0.018	0.012	28.973	-0.008	-0.008	0.000	0.000	0.000
117	A	64	GLY	0	-0.010	-0.005	32.295	-0.005	-0.005	0.000	0.000	0.000
118	A	65	ILE	0	0.048	0.009	31.135	0.004	0.004	0.000	0.000	0.000
119	A	66	GLN	0	-0.079	-0.045	32.099	0.002	0.002	0.000	0.000	0.000
120	A	68	GLY	0	0.040	0.026	27.330	0.008	0.008	0.000	0.000	0.000
121	A	69	ASP	-1	-0.897	-0.935	24.921	0.112	0.112	0.000	0.000	0.000
122	A	70	GLY	0	0.073	0.026	24.561	0.010	0.010	0.000	0.000	0.000
123	A	72	ASN	0	-0.060	-0.028	20.077	0.041	0.041	0.000	0.000	0.000
124	A	73	GLY	0	0.018	0.027	21.052	0.010	0.010	0.000	0.000	0.000
125	A	74	GLY	0	-0.018	-0.014	21.742	-0.019	-0.019	0.000	0.000	0.000
126	A	75	TYR	0	-0.014	-0.025	24.217	0.008	0.008	0.000	0.000	0.000
127	A	76	PRO	0	0.089	0.036	24.838	-0.009	-0.009	0.000	0.000	0.000
128	A	77	SER	0	-0.005	0.003	27.442	-0.006	-0.006	0.000	0.000	0.000
129	A	78	GLY	0	0.014	0.008	30.607	-0.006	-0.006	0.000	0.000	0.000
130	A	79	ALA	0	0.059	0.018	29.059	-0.006	-0.006	0.000	0.000	0.000
131	A	80	TRP	0	0.014	0.003	29.286	-0.014	-0.014	0.000	0.000	0.000
132	A	81	ASN	0	-0.023	-0.019	33.404	-0.009	-0.009	0.000	0.000	0.000
133	A	82	PHE	0	-0.038	-0.009	34.161	-0.007	-0.007	0.000	0.000	0.000
134	A	83	TRP	0	0.013	0.020	34.683	-0.005	-0.005	0.000	0.000	0.000
135	A	84	THR	0	-0.029	-0.009	36.520	-0.004	-0.004	0.000	0.000	0.000
136	A	85	ARG	1	0.896	0.947	39.361	-0.064	-0.064	0.000	0.000	0.000
137	A	86	LYS	1	0.890	0.939	38.763	-0.065	-0.065	0.000	0.000	0.000
138	A	87	GLY	0	0.033	0.043	38.373	-0.002	-0.002	0.000	0.000	0.000
139	A	88	LEU	0	-0.059	-0.039	32.353	0.002	0.002	0.000	0.000	0.000
140	A	89	VAL	0	-0.019	0.014	35.325	-0.003	-0.003	0.000	0.000	0.000
141	A	90	SER	0	0.012	0.006	34.949	0.006	0.006	0.000	0.000	0.000
142	A	91	GLY	0	-0.039	-0.038	32.339	-0.001	-0.001	0.000	0.000	0.000
143	A	92	GLY	0	0.040	0.038	30.495	0.005	0.005	0.000	0.000	0.000
144	A	93	VAL	0	0.050	0.014	24.350	0.006	0.006	0.000	0.000	0.000
145	A	94	TYR	0	0.071	0.047	24.361	-0.011	-0.011	0.000	0.000	0.000
146	A	95	ASN	0	-0.052	-0.021	26.343	-0.007	-0.007	0.000	0.000	0.000
147	A	96	SER	0	-0.013	-0.027	29.124	-0.008	-0.008	0.000	0.000	0.000
148	A	97	HIS	1	0.826	0.916	30.597	-0.076	-0.076	0.000	0.000	0.000
149	A	98	ILE	0	0.043	0.042	32.089	-0.006	-0.006	0.000	0.000	0.000
150	A	99	GLY	0	0.021	0.006	33.663	0.005	0.005	0.000	0.000	0.000
151	A	132	CYS	0	-0.066	0.021	36.127	0.002	0.002	0.000	0.000	0.000
152	A	101	LEU	0	-0.002	-0.015	32.881	-0.002	-0.002	0.000	0.000	0.000
153	A	102	PRO	0	0.007	0.013	30.324	0.007	0.007	0.000	0.000	0.000
154	A	103	TYR	0	-0.017	0.002	21.278	-0.006	-0.006	0.000	0.000	0.000
155	A	104	THR	0	-0.018	-0.045	27.065	0.000	0.000	0.000	0.000	0.000
156	A	105	ILE	0	-0.047	-0.023	20.710	-0.003	-0.003	0.000	0.000	0.000
157	A	106	PRO	0	-0.040	-0.015	20.830	0.004	0.004	0.000	0.000	0.000
158	A	107	PRO	0	0.028	0.004	18.863	0.019	0.019	0.000	0.000	0.000
159	A	119	CYS	0	0.035	0.013	10.825	-0.040	-0.040	0.000	0.000	0.000
160	A	109	GLU	-1	-0.926	-0.935	14.730	0.181	0.181	0.000	0.000	0.000
161	A	110	HIS	0	0.046	0.028	9.795	0.026	0.026	0.000	0.000	0.000
162	A	111	HIS	0	0.083	0.037	9.854	0.124	0.124	0.000	0.000	0.000
163	A	112	VAL	0	-0.023	0.010	12.016	-0.061	-0.061	0.000	0.000	0.000
164	A	113	ASN	0	-0.029	-0.052	11.544	0.024	0.024	0.000	0.000	0.000
165	A	114	GLY	0	0.007	0.000	13.576	-0.023	-0.023	0.000	0.000	0.000
166	A	115	ALA	0	-0.026	-0.009	16.408	-0.020	-0.020	0.000	0.000	0.000
167	A	116	ARG	1	0.912	0.946	14.057	0.069	0.069	0.000	0.000	0.000
168	A	117	PRO	0	-0.009	0.012	13.583	-0.001	-0.001	0.000	0.000	0.000
169	A	118	PRO	0	0.017	0.025	10.362	0.017	0.017	0.000	0.000	0.000
170	A	120	THR	0	-0.006	-0.012	10.872	0.062	0.062	0.000	0.000	0.000
171	A	121	GLY	0	0.029	0.003	12.725	-0.026	-0.026	0.000	0.000	0.000
172	A	122	GLU	-1	-0.975	-0.968	14.538	0.155	0.155	0.000	0.000	0.000
173	A	123	GLY	0	-0.050	-0.017	17.964	0.007	0.007	0.000	0.000	0.000
174	A	124	ASP	-1	-0.910	-0.959	21.468	0.121	0.121	0.000	0.000	0.000
175	A	125	THR	0	0.002	-0.003	24.196	0.007	0.007	0.000	0.000	0.000
176	A	126	PRO	0	0.021	0.027	26.094	-0.012	-0.012	0.000	0.000	0.000
177	A	127	LYS	1	0.959	0.970	28.855	-0.066	-0.066	0.000	0.000	0.000
178	A	129	ASN	0	-0.030	-0.016	34.252	-0.006	-0.006	0.000	0.000	0.000
179	A	130	LYS	1	0.943	0.969	36.374	-0.056	-0.056	0.000	0.000	0.000
180	A	131	MET	0	-0.081	-0.053	37.984	-0.005	-0.005	0.000	0.000	0.000
181	A	133	GLU	-1	-0.842	-0.918	34.035	0.070	0.070	0.000	0.000	0.000
182	A	134	ALA	0	-0.019	-0.018	37.695	-0.003	-0.003	0.000	0.000	0.000
183	A	135	GLY	0	0.021	0.007	39.863	0.001	0.001	0.000	0.000	0.000
184	A	136	TYR	0	-0.028	-0.006	39.368	-0.001	-0.001	0.000	0.000	0.000
185	A	137	SER	0	-0.012	-0.013	41.421	-0.001	-0.001	0.000	0.000	0.000
186	A	138	THR	0	-0.015	-0.016	42.955	-0.002	-0.002	0.000	0.000	0.000
187	A	139	SER	0	0.042	0.028	43.188	0.003	0.003	0.000	0.000	0.000
188	A	140	TYR	0	0.066	-0.013	36.585	-0.002	-0.002	0.000	0.000	0.000
189	A	141	LYS	1	0.917	0.940	41.664	-0.042	-0.042	0.000	0.000	0.000
190	A	142	GLU	-1	-1.025	-1.022	43.910	0.041	0.041	0.000	0.000	0.000
191	A	143	ASP	-1	-0.783	-0.900	39.283	0.063	0.063	0.000	0.000	0.000
192	A	144	LYS	1	0.701	0.864	37.184	-0.069	-0.069	0.000	0.000	0.000
193	A	145	HIS	0	0.071	0.078	37.916	-0.004	-0.004	0.000	0.000	0.000
194	A	146	TYR	0	-0.025	-0.021	38.742	0.002	0.002	0.000	0.000	0.000
195	A	147	GLY	0	0.047	0.028	39.218	0.000	0.000	0.000	0.000	0.000
196	A	148	TYR	0	-0.076	-0.050	40.197	-0.002	-0.002	0.000	0.000	0.000
197	A	149	THR	0	-0.017	-0.027	40.679	-0.002	-0.002	0.000	0.000	0.000
198	A	150	SER	0	0.001	0.014	35.347	0.002	0.002	0.000	0.000	0.000
199	A	151	TYR	0	-0.113	-0.073	35.915	-0.005	-0.005	0.000	0.000	0.000
200	A	152	SER	0	0.034	-0.012	33.513	0.007	0.007	0.000	0.000	0.000
201	A	153	VAL	0	-0.019	-0.012	32.613	-0.006	-0.006	0.000	0.000	0.000
202	A	154	SER	0	0.056	0.032	32.856	0.004	0.004	0.000	0.000	0.000
203	A	155	ASP	-1	-0.934	-0.958	30.367	0.074	0.074	0.000	0.000	0.000
204	A	156	SER	0	0.004	0.006	31.875	-0.002	-0.002	0.000	0.000	0.000
205	A	157	GLU	-1	-0.845	-0.932	31.139	0.067	0.067	0.000	0.000	0.000
206	A	158	LYS	1	0.994	0.972	32.555	-0.047	-0.047	0.000	0.000	0.000
207	A	159	GLU	-1	-0.731	-0.873	35.678	0.054	0.054	0.000	0.000	0.000
208	A	160	ILE	0	0.007	0.015	29.438	0.001	0.001	0.000	0.000	0.000
209	A	161	MET	0	-0.044	-0.014	32.342	0.000	0.000	0.000	0.000	0.000
210	A	162	ALA	0	0.035	0.021	34.143	-0.001	-0.001	0.000	0.000	0.000
211	A	163	GLU	-1	-0.798	-0.889	34.571	0.068	0.068	0.000	0.000	0.000
212	A	164	ILE	0	0.011	0.001	29.861	0.000	0.000	0.000	0.000	0.000
213	A	165	TYR	0	-0.038	-0.010	34.050	-0.002	-0.002	0.000	0.000	0.000
214	A	166	LYS	1	0.887	0.955	36.690	-0.051	-0.051	0.000	0.000	0.000
215	A	167	ASN	0	-0.096	-0.062	37.465	-0.004	-0.004	0.000	0.000	0.000
216	A	168	GLY	0	0.078	0.055	34.765	0.001	0.001	0.000	0.000	0.000
217	A	169	PRO	0	-0.052	-0.031	29.209	0.000	0.000	0.000	0.000	0.000
218	A	170	VAL	0	-0.008	0.002	28.953	-0.004	-0.004	0.000	0.000	0.000
219	A	171	GLU	-1	-0.819	-0.911	25.409	0.153	0.153	0.000	0.000	0.000
220	A	172	GLY	0	0.008	0.006	24.963	-0.012	-0.012	0.000	0.000	0.000
221	A	173	ALA	0	0.006	0.004	21.486	0.016	0.016	0.000	0.000	0.000
222	A	174	PHE	0	-0.059	-0.021	15.970	-0.012	-0.012	0.000	0.000	0.000
223	A	175	THR	0	-0.012	-0.011	15.725	0.013	0.013	0.000	0.000	0.000
224	A	176	VAL	0	0.005	0.014	10.928	0.010	0.010	0.000	0.000	0.000
225	A	177	PHE	0	0.028	0.005	11.316	-0.021	-0.021	0.000	0.000	0.000
226	A	178	SER	0	-0.026	-0.038	5.814	0.041	0.041	0.000	0.000	0.000
227	A	179	ASP	-1	-0.693	-0.871	7.252	0.575	0.575	0.000	0.000	0.000
228	A	180	PHE	0	0.019	0.042	8.611	0.008	0.008	0.000	0.000	0.000
229	A	181	LEU	0	0.004	0.003	6.011	0.001	0.001	0.000	0.000	0.000
230	A	182	THR	0	-0.092	-0.062	5.569	-0.014	-0.014	0.000	0.000	0.000
231	A	183	TYR	0	-0.005	-0.014	8.180	-0.164	-0.164	0.000	0.000	0.000
232	A	184	LYS	1	0.900	0.970	10.828	-0.253	-0.253	0.000	0.000	0.000
233	A	185	SER	0	0.025	0.016	13.922	-0.025	-0.025	0.000	0.000	0.000
234	A	186	GLY	0	0.052	0.040	17.003	0.006	0.006	0.000	0.000	0.000
235	A	187	VAL	0	0.021	0.002	19.662	0.018	0.018	0.000	0.000	0.000
236	A	188	TYR	0	-0.027	-0.021	12.625	-0.016	-0.016	0.000	0.000	0.000
237	A	189	LYS	1	0.954	0.977	16.930	-0.084	-0.084	0.000	0.000	0.000
238	A	190	HIS	1	0.824	0.920	12.433	-0.211	-0.211	0.000	0.000	0.000
239	A	191	GLU	-1	-0.846	-0.908	13.702	0.028	0.028	0.000	0.000	0.000
240	A	192	ALA	0	-0.045	-0.032	10.980	-0.051	-0.051	0.000	0.000	0.000
241	A	193	GLY	0	0.003	-0.005	8.970	0.078	0.078	0.000	0.000	0.000
242	A	194	ASP	-1	-0.855	-0.921	9.117	0.128	0.128	0.000	0.000	0.000
243	A	195	VAL	0	-0.036	-0.022	10.590	0.100	0.100	0.000	0.000	0.000
244	A	196	MET	0	-0.095	-0.039	8.113	0.078	0.078	0.000	0.000	0.000
245	A	197	GLY	0	0.017	-0.011	11.394	-0.044	-0.044	0.000	0.000	0.000
246	A	198	GLY	0	0.029	0.017	14.905	0.010	0.010	0.000	0.000	0.000
247	A	199	HIS	0	-0.013	-0.019	15.812	0.029	0.029	0.000	0.000	0.000
248	A	200	ALA	0	0.037	0.028	17.956	-0.022	-0.022	0.000	0.000	0.000
249	A	201	ILE	0	-0.044	-0.008	19.030	0.022	0.022	0.000	0.000	0.000
250	A	202	ARG	1	0.947	0.984	21.841	-0.150	-0.150	0.000	0.000	0.000
251	A	203	ILE	0	-0.012	0.004	24.239	0.004	0.004	0.000	0.000	0.000
252	A	204	LEU	0	-0.026	-0.031	24.964	-0.010	-0.010	0.000	0.000	0.000
253	A	205	GLY	0	0.043	0.011	28.154	-0.007	-0.007	0.000	0.000	0.000
254	A	206	TRP	0	-0.040	-0.014	27.832	0.010	0.010	0.000	0.000	0.000
255	A	207	GLY	0	0.065	0.035	28.896	-0.004	-0.004	0.000	0.000	0.000
256	A	208	ILE	0	-0.009	0.000	28.902	0.004	0.004	0.000	0.000	0.000
257	A	209	GLU	-1	-0.913	-0.964	23.547	0.081	0.081	0.000	0.000	0.000
258	A	210	ASN	0	-0.030	-0.029	25.433	0.005	0.005	0.000	0.000	0.000
259	A	211	GLY	0	0.003	0.014	27.880	-0.002	-0.002	0.000	0.000	0.000
260	A	212	VAL	0	-0.008	-0.003	23.887	0.000	0.000	0.000	0.000	0.000
261	A	213	PRO	0	0.018	0.027	27.048	0.003	0.003	0.000	0.000	0.000
262	A	214	TYR	0	0.028	-0.024	23.606	0.005	0.005	0.000	0.000	0.000
263	A	215	TRP	0	-0.022	-0.027	23.920	-0.008	-0.008	0.000	0.000	0.000
264	A	216	LEU	0	-0.021	-0.021	23.337	0.012	0.012	0.000	0.000	0.000
265	A	217	VAL	0	-0.002	-0.011	20.440	-0.007	-0.007	0.000	0.000	0.000
266	A	218	ALA	0	0.022	0.016	20.997	0.008	0.008	0.000	0.000	0.000
267	A	219	ASN	0	0.002	0.006	14.245	-0.016	-0.016	0.000	0.000	0.000
268	A	220	SER	0	0.031	0.023	18.060	-0.021	-0.021	0.000	0.000	0.000
269	A	221	TRP	0	-0.053	-0.043	11.156	0.074	0.074	0.000	0.000	0.000
270	A	222	ASN	0	0.038	0.008	14.696	0.056	0.056	0.000	0.000	0.000
271	A	223	ALA	0	0.006	-0.012	16.644	0.017	0.017	0.000	0.000	0.000
272	A	224	ASP	-1	-0.900	-0.941	15.310	0.166	0.166	0.000	0.000	0.000
273	A	225	TRP	0	-0.075	-0.014	9.774	-0.027	-0.027	0.000	0.000	0.000
274	A	226	GLY	0	-0.043	-0.027	12.847	-0.033	-0.033	0.000	0.000	0.000
275	A	227	ASP	-1	-0.932	-0.967	14.482	0.104	0.104	0.000	0.000	0.000
276	A	228	ASN	0	-0.050	-0.032	18.014	-0.012	-0.012	0.000	0.000	0.000
277	A	229	GLY	0	0.059	0.045	17.612	-0.011	-0.011	0.000	0.000	0.000
278	A	230	PHE	0	-0.065	-0.037	18.517	0.010	0.010	0.000	0.000	0.000
279	A	231	PHE	0	-0.013	-0.021	16.641	0.021	0.021	0.000	0.000	0.000
280	A	232	LYS	1	0.950	0.995	18.613	-0.132	-0.132	0.000	0.000	0.000
281	A	233	ILE	0	-0.018	0.007	18.297	0.015	0.015	0.000	0.000	0.000
282	A	234	LEU	0	-0.017	-0.017	20.633	-0.016	-0.016	0.000	0.000	0.000
283	A	235	ARG	1	0.800	0.921	22.827	-0.070	-0.070	0.000	0.000	0.000
284	A	236	GLY	0	0.026	0.011	26.224	-0.007	-0.007	0.000	0.000	0.000
285	A	237	GLU	-1	-0.993	-0.986	24.970	0.068	0.068	0.000	0.000	0.000
286	A	238	ASN	0	0.047	0.016	25.793	0.011	0.011	0.000	0.000	0.000
287	A	239	HIS	0	0.078	0.039	18.546	0.022	0.022	0.000	0.000	0.000
288	A	240	CYS	0	-0.071	-0.035	17.637	0.018	0.018	0.000	0.000	0.000
289	A	241	GLY	0	0.054	0.022	20.028	0.014	0.014	0.000	0.000	0.000
290	A	242	ILE	0	-0.040	-0.004	21.189	-0.001	-0.001	0.000	0.000	0.000
291	A	243	GLU	-1	-0.774	-0.898	23.188	0.093	0.093	0.000	0.000	0.000
292	A	244	SER	0	-0.052	-0.029	25.635	-0.010	-0.010	0.000	0.000	0.000
293	A	245	GLU	-1	-0.945	-0.989	25.274	0.129	0.129	0.000	0.000	0.000
294	A	246	ILE	0	0.031	0.031	27.271	0.006	0.006	0.000	0.000	0.000
295	A	247	VAL	0	-0.026	-0.012	28.682	-0.010	-0.010	0.000	0.000	0.000
296	A	248	ALA	0	0.019	0.002	30.872	0.004	0.004	0.000	0.000	0.000
297	A	249	GLY	0	0.067	0.017	33.455	-0.003	-0.003	0.000	0.000	0.000
298	A	250	ILE	0	-0.025	0.021	36.629	0.001	0.001	0.000	0.000	0.000
299	A	251	PRO	0	0.047	0.018	37.895	-0.001	-0.001	0.000	0.000	0.000
300	A	252	ARG	1	0.884	0.942	40.015	-0.051	-0.051	0.000	0.000	0.000
301	A	253	THR	0	0.042	0.018	43.481	0.000	0.000	0.000	0.000	0.000
302	A	254	GLN	0	-0.006	-0.018	44.998	0.000	0.000	0.000	0.000	0.000
303	A	255	GLN	0	-0.029	-0.026	44.488	-0.002	-0.002	0.000	0.000	0.000
304	A	256	TYR	0	-0.011	-0.027	40.399	0.000	0.000	0.000	0.000	0.000
305	A	257	TRP	0	0.028	0.011	46.866	-0.001	-0.001	0.000	0.000	0.000
306	A	258	GLY	0	-0.029	-0.002	50.212	-0.001	-0.001	0.000	0.000	0.000
307	A	259	ARG	1	0.860	0.933	43.942	-0.049	-0.049	0.000	0.000	0.000
308	A	260	PHE	-1	-0.920	-0.946	43.372	0.040	0.040	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ACE )