FMO DATABASE

FMODB ID: 3JQKL

Calculation Name: 1CPJ-A-Xray372

Preferred Name: Cathepsin B

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1CPJ

Chain ID: A

ChEMBL ID: CHEMBL2602

UniProt ID: P00787

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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3283469.988306
FMO2-HF: Nuclear repulsion	3183297.927835
FMO2-HF: Total energy	-100172.06047
FMO2-MP2: Total energy	-100453.661428

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.
-11.156	-3.439	10.321	-4.738	-13.299	-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 : -0.010 / q_NPA : -0.011

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	GLU	-1	-0.851	-0.932	3.876	-3.865	-2.159	-0.012	-0.826	-0.868	0.003
4	A	4	SER	0	-0.075	-0.048	6.838	0.651	0.651	0.000	0.000	0.000	0.000
5	A	5	PHE	0	-0.014	-0.002	5.480	-0.149	-0.149	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.715	-0.843	7.508	-0.346	-0.346	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.026	0.014	10.146	0.073	0.073	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.785	0.874	11.006	0.416	0.416	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.937	-0.958	12.465	-0.436	-0.436	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.067	-0.038	8.416	0.070	0.070	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.018	-0.002	7.861	0.056	0.056	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.052	0.033	14.215	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.087	-0.037	17.146	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.032	0.019	16.880	0.041	0.041	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.029	0.015	18.554	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.034	-0.048	18.650	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.004	0.010	13.735	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.028	-0.021	17.173	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.079	-0.027	19.422	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.019	0.028	20.803	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.876	0.948	23.442	0.082	0.082	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.745	-0.868	26.052	-0.092	-0.092	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.027	0.001	27.213	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.042	0.030	29.656	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.025	-0.045	32.684	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.061	-0.020	31.574	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.089	0.074	30.279	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.005	-0.022	28.856	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.087	-0.030	24.200	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.022	0.004	23.226	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.008	-0.003	23.540	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.013	-0.018	23.636	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.051	0.033	19.582	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.018	-0.001	18.863	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.015	-0.012	20.060	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.844	-0.898	19.553	-0.126	-0.126	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.060	0.033	15.544	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.052	-0.014	16.665	0.018	0.018	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.037	-0.037	19.193	0.017	0.017	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.754	-0.851	15.107	-0.117	-0.117	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.776	0.848	10.876	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.007	-0.005	15.972	0.030	0.030	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.013	0.003	11.931	0.014	0.014	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.045	-0.029	15.455	0.037	0.037	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.025	-0.019	16.843	0.010	0.010	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.032	-0.017	16.737	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.048	0.009	18.705	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.808	0.898	20.821	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.006	0.007	22.665	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.038	-0.028	21.975	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.009	0.005	23.413	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.787	-0.883	23.575	-0.063	-0.063	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.013	-0.015	22.847	0.008	0.008	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.044	-0.036	25.483	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.040	0.018	27.312	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.756	-0.845	28.313	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.710	-0.823	30.281	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.027	0.003	24.850	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.012	-0.003	29.133	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.033	-0.028	30.927	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	CYS	0	-0.088	-0.044	33.119	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	CYS	0	-0.040	0.006	27.890	0.008	0.008	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.025	0.010	31.557	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.032	0.005	32.410	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.045	-0.003	27.613	0.005	0.005	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.025	0.034	28.764	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.906	-0.946	31.251	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.059	0.026	32.461	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	72	ASN	0	-0.012	-0.013	33.179	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.009	0.009	29.950	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.008	-0.020	28.226	0.006	0.006	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.032	-0.015	24.860	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.109	0.058	19.803	0.011	0.011	0.000	0.000	0.000	0.000
74	A	77	SER	0	0.010	0.005	21.082	0.006	0.006	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.001	0.006	21.942	0.011	0.011	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.063	0.017	23.039	0.007	0.007	0.000	0.000	0.000	0.000
77	A	80	TRP	0	-0.013	-0.024	16.052	0.020	0.020	0.000	0.000	0.000	0.000
78	A	81	ASN	0	0.025	0.017	21.916	0.017	0.017	0.000	0.000	0.000	0.000
79	A	82	PHE	0	-0.006	0.016	24.459	0.006	0.006	0.000	0.000	0.000	0.000
80	A	83	TRP	0	0.076	0.037	18.591	0.005	0.005	0.000	0.000	0.000	0.000
81	A	84	THR	0	0.020	0.019	22.269	0.002	0.002	0.000	0.000	0.000	0.000
82	A	85	ARG	1	0.799	0.876	24.838	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.895	0.948	28.613	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.029	0.035	27.030	0.000	0.000	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.047	-0.030	24.730	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.021	-0.005	27.966	0.003	0.003	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.018	-0.031	28.214	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.040	-0.045	28.764	0.002	0.002	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.069	0.045	28.907	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.004	-0.003	28.299	0.001	0.001	0.000	0.000	0.000	0.000
91	A	94	TYR	0	0.056	0.041	30.721	0.005	0.005	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.057	-0.029	34.246	0.001	0.001	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.017	-0.020	32.501	0.003	0.003	0.000	0.000	0.000	0.000
94	A	97	HIS	1	0.765	0.858	34.515	0.029	0.029	0.000	0.000	0.000	0.000
95	A	98	ILE	0	0.020	0.028	29.440	0.003	0.003	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.063	0.019	31.597	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	CYS	0	-0.073	0.006	32.494	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.013	-0.024	32.978	0.000	0.000	0.000	0.000	0.000	0.000
99	A	102	PRO	0	-0.005	0.024	32.437	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	103	TYR	0	-0.040	-0.022	30.897	0.003	0.003	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.057	-0.079	32.982	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.006	0.002	33.988	0.001	0.001	0.000	0.000	0.000	0.000
103	A	106	PRO	0	-0.024	-0.011	34.771	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	107	PRO	0	-0.002	-0.013	32.911	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	108	CYS	0	-0.074	-0.017	33.618	0.006	0.006	0.000	0.000	0.000	0.000
106	A	109	GLH	0	-0.055	-0.041	33.334	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	110	HIS	1	0.885	0.925	29.968	0.094	0.094	0.000	0.000	0.000	0.000
108	A	111	HIS	0	0.032	0.018	29.733	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.014	0.002	30.884	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	113	ASN	0	-0.038	-0.019	34.022	0.008	0.008	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.010	0.009	36.126	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.023	-0.022	37.016	0.004	0.004	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.763	0.871	32.027	0.094	0.094	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.031	0.014	38.614	0.000	0.000	0.000	0.000	0.000	0.000
115	A	118	PRO	0	0.020	0.008	37.982	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	120	THR	0	-0.057	-0.038	36.664	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.037	0.029	36.270	0.004	0.004	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.940	-0.958	33.102	-0.061	-0.061	0.000	0.000	0.000	0.000
119	A	123	GLY	0	-0.002	0.000	36.015	0.003	0.003	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.892	-0.952	37.181	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	125	THR	0	0.002	0.000	34.912	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	126	PRO	0	-0.009	0.006	36.043	0.003	0.003	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.941	0.965	37.859	0.013	0.013	0.000	0.000	0.000	0.000
124	A	129	ASN	0	0.038	0.007	38.176	0.004	0.004	0.000	0.000	0.000	0.000
125	A	130	LYS	1	0.874	0.935	37.948	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	131	MET	0	-0.043	-0.042	38.979	0.002	0.002	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.799	-0.877	37.450	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	134	ALA	0	-0.030	-0.031	39.955	0.002	0.002	0.000	0.000	0.000	0.000
129	A	135	GLY	0	-0.002	-0.009	41.542	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	136	TYR	0	-0.061	-0.026	32.500	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	137	SER	0	0.008	0.008	36.612	0.001	0.001	0.000	0.000	0.000	0.000
132	A	138	THR	0	-0.019	-0.008	34.991	0.002	0.002	0.000	0.000	0.000	0.000
133	A	139	SER	0	0.022	0.003	38.144	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	140	TYR	0	0.020	-0.029	33.813	0.004	0.004	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.792	0.879	34.711	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.799	-0.907	34.241	0.028	0.028	0.000	0.000	0.000	0.000
137	A	143	ASP	-1	-0.749	-0.819	31.796	0.007	0.007	0.000	0.000	0.000	0.000
138	A	144	LYS	1	0.711	0.857	30.141	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	145	HIS	0	0.041	0.030	24.943	0.011	0.011	0.000	0.000	0.000	0.000
140	A	146	TYR	0	-0.082	-0.053	25.221	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	147	GLY	0	0.050	0.047	21.454	0.005	0.005	0.000	0.000	0.000	0.000
142	A	148	TYR	0	-0.095	-0.070	19.443	0.002	0.002	0.000	0.000	0.000	0.000
143	A	149	THR	0	0.001	-0.015	17.833	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	150	SER	0	0.024	-0.009	18.524	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	151	TYR	0	-0.107	-0.061	12.338	0.019	0.019	0.000	0.000	0.000	0.000
146	A	152	SER	0	0.044	0.024	15.790	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	153	VAL	0	-0.057	-0.028	9.096	0.035	0.035	0.000	0.000	0.000	0.000
148	A	154	SER	0	-0.036	-0.036	11.906	-0.034	-0.034	0.000	0.000	0.000	0.000
149	A	155	ASP	-1	-0.862	-0.925	11.430	-0.112	-0.112	0.000	0.000	0.000	0.000
150	A	156	SER	0	-0.031	-0.025	9.285	0.030	0.030	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.732	-0.856	5.839	-0.762	-0.762	0.000	0.000	0.000	0.000
152	A	158	LYS	1	0.892	0.911	2.075	-0.578	-0.137	2.372	-0.648	-2.166	0.003
153	A	159	GLU	-1	-0.808	-0.873	3.427	-0.540	0.406	0.090	-0.451	-0.584	-0.003
154	A	160	ILE	0	0.032	0.019	5.778	-0.083	-0.083	0.000	0.000	0.000	0.000
155	A	161	MET	0	-0.051	-0.002	2.316	-0.817	-0.384	3.036	-0.869	-2.599	-0.003
156	A	162	ALA	0	-0.009	-0.003	2.875	-2.525	-0.820	0.943	-0.769	-1.879	-0.006
157	A	163	GLU	-1	-0.735	-0.826	3.372	0.663	0.553	0.043	0.245	-0.179	0.000
158	A	164	ILE	0	-0.002	0.003	5.921	0.078	0.078	0.000	0.000	0.000	0.000
159	A	165	TYR	0	-0.016	-0.012	2.554	-0.712	0.103	2.908	-0.724	-2.999	-0.002
160	A	166	LYS	1	0.776	0.883	4.395	-0.809	-0.679	-0.001	-0.021	-0.108	0.000
161	A	167	ASN	0	-0.032	-0.027	6.931	0.040	0.040	0.000	0.000	0.000	0.000
162	A	168	GLY	0	0.037	0.035	8.604	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	169	PRO	0	-0.036	-0.016	10.076	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	170	VAL	0	-0.010	0.010	10.199	0.061	0.061	0.000	0.000	0.000	0.000
165	A	171	GLU	-1	-0.759	-0.891	12.924	-0.088	-0.088	0.000	0.000	0.000	0.000
166	A	172	GLY	0	0.003	-0.003	14.614	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	173	ALA	0	0.002	0.004	16.119	0.005	0.005	0.000	0.000	0.000	0.000
168	A	174	PHE	0	0.000	0.004	18.013	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	175	THR	0	-0.021	-0.014	20.270	0.015	0.015	0.000	0.000	0.000	0.000
170	A	176	VAL	0	0.001	0.005	23.541	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	177	PHE	0	0.031	-0.009	24.816	0.013	0.013	0.000	0.000	0.000	0.000
172	A	178	SER	0	-0.012	-0.047	28.161	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	179	ASP	-1	-0.756	-0.835	27.098	-0.150	-0.150	0.000	0.000	0.000	0.000
174	A	180	PHE	0	-0.006	0.007	21.469	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	181	LEU	0	-0.006	0.003	26.366	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	182	THR	0	0.022	0.011	29.039	0.002	0.002	0.000	0.000	0.000	0.000
177	A	183	TYR	0	-0.040	-0.014	20.350	0.003	0.003	0.000	0.000	0.000	0.000
178	A	184	LYS	1	0.805	0.889	25.670	0.160	0.160	0.000	0.000	0.000	0.000
179	A	185	SER	0	0.059	0.025	22.583	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	186	GLY	0	0.025	0.032	20.621	0.010	0.010	0.000	0.000	0.000	0.000
181	A	187	VAL	0	-0.039	-0.007	16.339	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	188	TYR	0	-0.038	-0.048	18.905	0.020	0.020	0.000	0.000	0.000	0.000
183	A	189	LYS	1	0.833	0.922	19.137	0.200	0.200	0.000	0.000	0.000	0.000
184	A	190	HIS	1	0.826	0.916	21.415	0.145	0.145	0.000	0.000	0.000	0.000
185	A	191	GLU	-1	-0.865	-0.955	24.413	-0.189	-0.189	0.000	0.000	0.000	0.000
186	A	192	ALA	0	-0.070	-0.039	27.462	0.012	0.012	0.000	0.000	0.000	0.000
187	A	193	GLY	0	-0.004	-0.008	29.931	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.836	-0.903	31.218	-0.084	-0.084	0.000	0.000	0.000	0.000
189	A	195	VAL	0	-0.014	-0.005	28.943	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	196	MET	0	-0.057	-0.023	28.941	0.006	0.006	0.000	0.000	0.000	0.000
191	A	197	GLY	0	0.029	0.016	28.454	0.008	0.008	0.000	0.000	0.000	0.000
192	A	198	GLY	0	-0.014	0.007	24.533	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	199	HIS	0	-0.017	-0.016	22.996	0.016	0.016	0.000	0.000	0.000	0.000
194	A	200	ALA	0	0.020	0.010	20.612	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	201	ILE	0	-0.022	-0.012	16.139	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	202	ARG	1	0.779	0.864	15.383	0.167	0.167	0.000	0.000	0.000	0.000
197	A	203	ILE	0	-0.014	0.007	10.515	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	204	LEU	0	-0.017	-0.017	11.286	0.028	0.028	0.000	0.000	0.000	0.000
199	A	205	GLY	0	0.036	0.005	8.574	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	206	TRP	0	-0.070	-0.027	2.576	-1.452	0.199	0.942	-0.675	-1.917	-0.007
201	A	207	GLY	0	0.039	0.013	8.693	-0.120	-0.120	0.000	0.000	0.000	0.000
202	A	208	ILE	0	-0.014	0.005	9.746	0.044	0.044	0.000	0.000	0.000	0.000
203	A	209	GLU	-1	-0.811	-0.903	12.439	-0.416	-0.416	0.000	0.000	0.000	0.000
204	A	210	ASN	0	-0.038	-0.028	16.091	0.022	0.022	0.000	0.000	0.000	0.000
205	A	211	GLY	0	0.013	0.011	16.592	0.041	0.041	0.000	0.000	0.000	0.000
206	A	212	VAL	0	0.014	0.013	15.958	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	213	PRO	0	0.002	-0.002	10.642	-0.061	-0.061	0.000	0.000	0.000	0.000
208	A	214	TYR	0	0.008	0.002	11.480	0.076	0.076	0.000	0.000	0.000	0.000
209	A	215	TRP	0	0.002	-0.017	6.681	-0.222	-0.222	0.000	0.000	0.000	0.000
210	A	216	LEU	0	-0.025	-0.017	11.428	0.054	0.054	0.000	0.000	0.000	0.000
211	A	217	VAL	0	-0.004	-0.017	13.101	0.002	0.002	0.000	0.000	0.000	0.000
212	A	218	ALA	0	0.041	0.029	15.772	0.008	0.008	0.000	0.000	0.000	0.000
213	A	219	ASN	0	0.029	0.005	18.719	0.018	0.018	0.000	0.000	0.000	0.000
214	A	220	SER	0	0.037	0.028	21.908	0.002	0.002	0.000	0.000	0.000	0.000
215	A	221	TRP	0	-0.055	-0.051	24.775	0.009	0.009	0.000	0.000	0.000	0.000
216	A	222	ASN	0	-0.045	-0.031	26.886	0.000	0.000	0.000	0.000	0.000	0.000
217	A	223	ALA	0	0.037	0.005	26.285	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	224	ASP	-1	-0.800	-0.847	27.344	-0.110	-0.110	0.000	0.000	0.000	0.000
219	A	225	TRP	0	-0.031	0.000	22.660	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	226	GLY	0	-0.022	-0.013	24.641	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	227	ASP	-1	-0.884	-0.945	20.958	-0.272	-0.272	0.000	0.000	0.000	0.000
222	A	228	ASN	0	-0.057	-0.036	22.200	0.003	0.003	0.000	0.000	0.000	0.000
223	A	229	GLY	0	0.021	0.020	24.028	0.004	0.004	0.000	0.000	0.000	0.000
224	A	230	PHE	0	-0.033	-0.023	17.594	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	231	PHE	0	-0.005	-0.021	18.690	0.014	0.014	0.000	0.000	0.000	0.000
226	A	232	LYS	1	0.869	0.938	15.396	0.365	0.365	0.000	0.000	0.000	0.000
227	A	233	ILE	0	-0.001	0.011	15.084	0.036	0.036	0.000	0.000	0.000	0.000
228	A	234	LEU	0	-0.017	-0.010	14.428	-0.059	-0.059	0.000	0.000	0.000	0.000
229	A	235	ARG	1	0.766	0.882	6.840	1.106	1.106	0.000	0.000	0.000	0.000
230	A	236	GLY	0	-0.022	-0.027	10.875	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	237	GLU	-1	-0.880	-0.927	11.546	-0.195	-0.195	0.000	0.000	0.000	0.000
232	A	238	ASN	0	0.026	0.003	13.932	0.011	0.011	0.000	0.000	0.000	0.000
233	A	239	HIS	0	0.014	0.014	15.419	0.033	0.033	0.000	0.000	0.000	0.000
234	A	240	CYS	0	-0.057	-0.033	17.679	0.003	0.003	0.000	0.000	0.000	0.000
235	A	241	GLY	0	0.070	0.036	18.771	0.015	0.015	0.000	0.000	0.000	0.000
236	A	242	ILE	0	-0.051	-0.011	13.896	0.009	0.009	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.782	-0.884	10.714	-0.351	-0.351	0.000	0.000	0.000	0.000
238	A	244	SER	0	-0.019	-0.020	13.498	0.037	0.037	0.000	0.000	0.000	0.000
239	A	245	GLU	-1	-0.963	-0.981	16.166	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	246	ILE	0	-0.024	-0.003	10.790	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	247	VAL	0	-0.062	-0.037	14.167	0.041	0.041	0.000	0.000	0.000	0.000
242	A	248	ALA	0	-0.003	0.009	12.805	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	249	GLY	0	0.063	0.008	14.869	0.013	0.013	0.000	0.000	0.000	0.000
244	A	250	ILE	0	-0.035	0.024	13.215	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	251	PRO	0	0.051	0.022	16.687	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	252	ARG	1	0.807	0.911	19.715	-0.054	-0.054	0.000	0.000	0.000	0.000
247	A	253	THR	0	0.018	0.024	21.714	-0.014	-0.014	0.000	0.000	0.000	0.000

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