FMO DATABASE

FMODB ID: NN1ZQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3272275.064057
FMO2-HF: Nuclear repulsion	3172107.176223
FMO2-HF: Total energy	-100167.887834
FMO2-MP2: Total energy	-100449.646511

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.
-10.078	-9.681	20.152	-5.846	-14.701	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 : -0.024 / q_NPA : -0.044

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	-0.865	-0.935	3.782	-2.809	-1.506	-0.006	-0.528	-0.769	0.001
4	A	4	SER	0	-0.061	-0.041	6.218	0.537	0.537	0.000	0.000	0.000	0.000
5	A	5	PHE	0	-0.025	-0.007	5.272	-0.155	-0.155	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.709	-0.854	7.380	-0.405	-0.405	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.027	0.018	10.525	0.070	0.070	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.808	0.897	11.607	0.433	0.433	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.936	-0.967	12.577	-0.308	-0.308	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.038	-0.005	8.734	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.048	-0.033	8.208	0.056	0.056	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.055	0.030	14.364	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.032	-0.019	17.428	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.064	-0.009	17.301	0.043	0.043	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.010	0.011	19.159	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.008	-0.001	19.600	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.013	0.024	14.400	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.030	-0.031	17.676	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.069	-0.008	19.569	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.017	0.027	20.868	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.871	0.924	23.785	0.153	0.153	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.759	-0.892	26.519	-0.117	-0.117	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.035	0.037	26.951	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.049	0.038	29.621	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.017	-0.022	32.522	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.061	-0.031	31.669	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.027	0.052	30.172	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.021	-0.011	28.601	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.047	-0.004	24.045	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.007	0.007	23.234	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.003	-0.013	23.081	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.064	-0.049	23.736	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.106	0.060	19.878	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.040	-0.009	18.919	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.011	-0.021	19.987	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.858	-0.930	19.632	-0.198	-0.198	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.062	0.038	15.464	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.037	-0.016	16.954	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.042	-0.021	19.222	0.017	0.017	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.763	-0.892	15.436	-0.259	-0.259	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.828	0.895	10.910	0.364	0.364	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.007	-0.006	16.163	0.025	0.025	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.015	-0.009	12.038	0.022	0.022	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.064	-0.021	15.605	0.018	0.018	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.034	-0.026	16.829	0.027	0.027	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.002	-0.005	17.056	0.011	0.011	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.015	0.003	18.906	0.006	0.006	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.780	0.891	21.109	0.017	0.017	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.017	0.007	22.734	0.003	0.003	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.012	-0.013	22.283	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.015	0.017	23.761	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.808	-0.920	23.756	-0.117	-0.117	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.029	-0.026	23.252	0.012	0.012	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.032	0.002	25.811	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.033	0.007	27.128	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.784	-0.879	28.254	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.719	-0.856	30.124	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.027	0.010	25.075	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.001	0.002	29.210	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.030	-0.011	30.928	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	CYS	0	-0.095	-0.052	33.121	0.006	0.006	0.000	0.000	0.000	0.000
62	A	63	CYS	0	-0.101	-0.015	27.840	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.006	-0.003	31.751	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.051	0.013	32.859	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.032	-0.001	27.255	0.003	0.003	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.035	0.027	28.863	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.905	-0.948	31.084	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.054	0.028	32.163	0.000	0.000	0.000	0.000	0.000	0.000
69	A	72	ASN	0	0.016	0.006	33.542	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	73	GLY	0	-0.002	0.009	29.604	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.001	-0.029	28.001	0.007	0.007	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.033	-0.024	25.064	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.111	0.051	20.175	0.010	0.010	0.000	0.000	0.000	0.000
74	A	77	SER	0	0.038	0.026	20.759	0.000	0.000	0.000	0.000	0.000	0.000
75	A	78	GLY	0	-0.009	-0.008	21.896	0.009	0.009	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.060	0.030	22.551	0.010	0.010	0.000	0.000	0.000	0.000
77	A	80	TRP	0	0.030	-0.006	16.550	0.017	0.017	0.000	0.000	0.000	0.000
78	A	81	ASN	0	-0.022	-0.004	21.931	0.008	0.008	0.000	0.000	0.000	0.000
79	A	82	PHE	0	-0.006	-0.005	24.456	0.011	0.011	0.000	0.000	0.000	0.000
80	A	83	TRP	0	0.040	0.036	18.939	0.007	0.007	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.025	-0.013	22.171	0.009	0.009	0.000	0.000	0.000	0.000
82	A	85	ARG	1	0.824	0.908	24.867	0.064	0.064	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.900	0.953	28.563	0.048	0.048	0.000	0.000	0.000	0.000
84	A	87	GLY	0	-0.021	-0.009	27.063	0.004	0.004	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.064	-0.045	24.822	0.001	0.001	0.000	0.000	0.000	0.000
86	A	89	VAL	0	0.014	0.025	28.008	0.001	0.001	0.000	0.000	0.000	0.000
87	A	90	SER	0	0.006	0.015	28.540	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.015	-0.033	29.259	0.007	0.007	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.020	0.008	29.623	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.006	0.006	29.202	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	TYR	0	0.083	0.038	31.676	0.007	0.007	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.061	-0.044	35.017	0.002	0.002	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.003	0.015	33.241	0.003	0.003	0.000	0.000	0.000	0.000
94	A	97	HIS	1	0.799	0.911	35.222	0.056	0.056	0.000	0.000	0.000	0.000
95	A	98	ILE	0	0.072	0.063	29.526	0.004	0.004	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.049	0.006	32.010	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	100	CYS	0	-0.028	0.044	32.788	0.002	0.002	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.023	-0.034	33.332	0.003	0.003	0.000	0.000	0.000	0.000
99	A	102	PRO	0	-0.028	0.006	32.666	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	103	TYR	0	-0.064	-0.042	31.206	0.003	0.003	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.072	-0.065	33.312	0.002	0.002	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.026	-0.004	34.179	0.004	0.004	0.000	0.000	0.000	0.000
103	A	106	PRO	0	-0.025	-0.023	34.631	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.004	0.000	33.288	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	108	CYS	0	-0.083	-0.010	33.725	0.006	0.006	0.000	0.000	0.000	0.000
106	A	109	GLH	0	-0.055	-0.039	33.410	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	110	HIS	1	0.870	0.927	30.300	0.119	0.119	0.000	0.000	0.000	0.000
108	A	111	HIS	0	0.053	0.026	30.164	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.008	0.006	30.775	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	113	ASN	0	-0.037	-0.021	34.015	0.005	0.005	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.025	0.013	36.324	0.000	0.000	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.014	-0.014	37.180	0.004	0.004	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.789	0.902	32.324	0.105	0.105	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.027	0.002	38.825	0.000	0.000	0.000	0.000	0.000	0.000
115	A	118	PRO	0	0.033	0.015	38.128	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	120	THR	0	-0.062	-0.048	36.895	0.001	0.001	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.033	0.035	37.049	0.003	0.003	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.943	-0.964	33.269	-0.088	-0.088	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.034	-0.003	35.817	0.004	0.004	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.941	-0.980	37.123	-0.057	-0.057	0.000	0.000	0.000	0.000
121	A	125	THR	0	-0.019	-0.005	35.075	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	126	PRO	0	0.058	0.037	36.333	0.004	0.004	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.953	0.975	37.995	0.042	0.042	0.000	0.000	0.000	0.000
124	A	129	ASN	0	-0.006	-0.003	38.467	0.006	0.006	0.000	0.000	0.000	0.000
125	A	130	LYS	1	0.946	0.971	37.153	0.040	0.040	0.000	0.000	0.000	0.000
126	A	131	MET	0	-0.096	-0.073	39.044	0.004	0.004	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.848	-0.927	37.869	-0.052	-0.052	0.000	0.000	0.000	0.000
128	A	134	ALA	0	-0.022	-0.028	40.179	0.001	0.001	0.000	0.000	0.000	0.000
129	A	135	GLY	0	0.006	-0.003	42.361	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	136	TYR	0	-0.054	-0.007	33.483	0.001	0.001	0.000	0.000	0.000	0.000
131	A	137	SER	0	0.019	0.007	37.293	0.001	0.001	0.000	0.000	0.000	0.000
132	A	138	THR	0	-0.007	0.009	35.334	0.002	0.002	0.000	0.000	0.000	0.000
133	A	139	SER	0	0.005	-0.006	38.475	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	140	TYR	0	0.007	-0.061	34.071	0.002	0.002	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.895	0.932	34.681	0.025	0.025	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.897	-0.959	34.284	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	143	ASP	-1	-0.809	-0.904	32.141	-0.054	-0.054	0.000	0.000	0.000	0.000
138	A	144	LYS	1	0.728	0.872	30.363	0.052	0.052	0.000	0.000	0.000	0.000
139	A	145	HIS	0	0.044	0.030	25.213	0.003	0.003	0.000	0.000	0.000	0.000
140	A	146	TYR	0	-0.069	-0.039	25.562	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	147	GLY	0	0.037	0.039	21.744	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	148	TYR	0	-0.077	-0.063	19.313	0.014	0.014	0.000	0.000	0.000	0.000
143	A	149	THR	0	-0.025	-0.018	17.611	0.003	0.003	0.000	0.000	0.000	0.000
144	A	150	SER	0	0.007	-0.008	18.064	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	151	TYR	0	-0.074	-0.035	12.290	0.046	0.046	0.000	0.000	0.000	0.000
146	A	152	SER	0	0.024	0.011	15.952	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	153	VAL	0	-0.057	-0.028	9.168	0.014	0.014	0.000	0.000	0.000	0.000
148	A	154	SER	0	-0.037	-0.016	12.038	0.006	0.006	0.000	0.000	0.000	0.000
149	A	155	ASP	-1	-0.890	-0.938	11.360	-0.221	-0.221	0.000	0.000	0.000	0.000
150	A	156	SER	0	-0.004	-0.006	8.647	0.051	0.051	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.814	-0.924	5.968	-0.513	-0.513	0.000	0.000	0.000	0.000
152	A	158	LYS	1	0.917	0.953	1.984	-1.982	-5.402	10.181	-2.292	-4.468	0.030
153	A	159	GLU	-1	-0.832	-0.920	3.702	-0.840	-0.201	0.031	-0.295	-0.375	-0.002
154	A	160	ILE	0	0.053	0.042	6.090	-0.193	-0.193	0.000	0.000	0.000	0.000
155	A	161	MET	0	-0.094	-0.047	2.089	0.687	-1.527	6.485	-1.227	-3.043	-0.001
156	A	162	ALA	0	-0.030	-0.029	2.685	-2.917	-1.721	1.617	-0.770	-2.044	-0.007
157	A	163	GLU	-1	-0.758	-0.866	3.182	0.507	0.159	0.064	0.487	-0.203	0.000
158	A	164	ILE	0	-0.017	0.005	5.888	0.131	0.131	0.000	0.000	0.000	0.000
159	A	165	TYR	0	-0.031	-0.024	2.925	-1.126	0.662	0.574	-0.533	-1.830	-0.004
160	A	166	LYS	1	0.882	0.932	4.775	-0.034	0.073	-0.001	-0.006	-0.099	0.000
161	A	167	ASN	0	-0.060	-0.028	6.696	0.193	0.193	0.000	0.000	0.000	0.000
162	A	168	GLY	0	0.043	0.030	8.765	0.086	0.086	0.000	0.000	0.000	0.000
163	A	169	PRO	0	-0.041	-0.030	10.263	-0.076	-0.076	0.000	0.000	0.000	0.000
164	A	170	VAL	0	-0.024	0.006	10.057	0.058	0.058	0.000	0.000	0.000	0.000
165	A	171	GLU	-1	-0.800	-0.898	12.787	-0.192	-0.192	0.000	0.000	0.000	0.000
166	A	172	GLY	0	0.026	0.009	15.097	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	173	ALA	0	-0.023	-0.020	16.078	0.023	0.023	0.000	0.000	0.000	0.000
168	A	174	PHE	0	0.016	0.012	18.434	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	175	THR	0	-0.005	0.006	20.652	0.011	0.011	0.000	0.000	0.000	0.000
170	A	176	VAL	0	0.002	0.019	23.394	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	177	PHE	0	0.014	-0.016	25.560	0.013	0.013	0.000	0.000	0.000	0.000
172	A	178	SER	0	0.029	0.007	27.928	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	179	ASP	-1	-0.762	-0.870	27.020	-0.146	-0.146	0.000	0.000	0.000	0.000
174	A	180	PHE	0	0.000	0.011	21.964	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	181	LEU	0	-0.023	-0.013	26.357	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	182	THR	0	-0.014	-0.007	29.020	0.003	0.003	0.000	0.000	0.000	0.000
177	A	183	TYR	0	-0.043	-0.032	20.387	0.003	0.003	0.000	0.000	0.000	0.000
178	A	184	LYS	1	0.885	0.935	25.866	0.135	0.135	0.000	0.000	0.000	0.000
179	A	185	SER	0	0.047	0.018	22.570	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	186	GLY	0	0.028	0.041	20.599	0.010	0.010	0.000	0.000	0.000	0.000
181	A	187	VAL	0	-0.029	-0.011	16.550	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	188	TYR	0	-0.025	-0.033	19.084	0.020	0.020	0.000	0.000	0.000	0.000
183	A	189	LYS	1	0.907	0.963	19.175	0.163	0.163	0.000	0.000	0.000	0.000
184	A	190	HIS	1	0.857	0.934	21.290	0.146	0.146	0.000	0.000	0.000	0.000
185	A	191	GLU	-1	-0.948	-0.976	24.249	-0.154	-0.154	0.000	0.000	0.000	0.000
186	A	192	ALA	0	-0.047	-0.024	27.567	0.010	0.010	0.000	0.000	0.000	0.000
187	A	193	GLY	0	-0.017	-0.023	29.516	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.867	-0.932	31.189	-0.085	-0.085	0.000	0.000	0.000	0.000
189	A	195	VAL	0	-0.036	-0.022	28.482	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	196	MET	0	-0.069	-0.023	29.210	0.005	0.005	0.000	0.000	0.000	0.000
191	A	197	GLY	0	0.018	0.009	28.269	0.005	0.005	0.000	0.000	0.000	0.000
192	A	198	GLY	0	0.024	0.018	24.170	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	199	HIS	0	-0.012	-0.020	23.023	0.016	0.016	0.000	0.000	0.000	0.000
194	A	200	ALA	0	0.012	0.012	20.600	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	201	ILE	0	-0.013	-0.004	16.212	0.003	0.003	0.000	0.000	0.000	0.000
196	A	202	ARG	1	0.896	0.955	15.424	0.278	0.278	0.000	0.000	0.000	0.000
197	A	203	ILE	0	-0.024	-0.014	10.664	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	204	LEU	0	-0.021	-0.016	11.528	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	205	GLY	0	0.032	0.007	8.343	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	206	TRP	0	-0.061	-0.016	2.290	-1.352	-0.006	1.207	-0.682	-1.870	-0.007
201	A	207	GLY	0	0.042	0.007	8.625	-0.066	-0.066	0.000	0.000	0.000	0.000
202	A	208	ILE	0	-0.024	-0.006	8.595	0.047	0.047	0.000	0.000	0.000	0.000
203	A	209	GLU	-1	-0.887	-0.941	12.333	-0.303	-0.303	0.000	0.000	0.000	0.000
204	A	210	ASN	0	-0.020	-0.019	16.077	0.023	0.023	0.000	0.000	0.000	0.000
205	A	211	GLY	0	-0.024	-0.007	16.314	0.025	0.025	0.000	0.000	0.000	0.000
206	A	212	VAL	0	0.014	0.007	15.224	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	213	PRO	0	-0.003	0.002	10.499	-0.045	-0.045	0.000	0.000	0.000	0.000
208	A	214	TYR	0	0.010	-0.009	11.672	0.047	0.047	0.000	0.000	0.000	0.000
209	A	215	TRP	0	0.015	-0.005	6.486	-0.236	-0.236	0.000	0.000	0.000	0.000
210	A	216	LEU	0	-0.017	-0.017	11.442	0.079	0.079	0.000	0.000	0.000	0.000
211	A	217	VAL	0	-0.005	-0.014	13.244	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	218	ALA	0	0.021	0.020	15.975	0.024	0.024	0.000	0.000	0.000	0.000
213	A	219	ASN	0	0.029	0.017	18.768	0.003	0.003	0.000	0.000	0.000	0.000
214	A	220	SER	0	0.029	0.017	21.943	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	221	TRP	0	-0.045	-0.049	24.793	0.015	0.015	0.000	0.000	0.000	0.000
216	A	222	ASN	0	-0.028	-0.018	27.286	0.003	0.003	0.000	0.000	0.000	0.000
217	A	223	ALA	0	0.039	-0.001	26.344	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	224	ASP	-1	-0.843	-0.885	27.380	-0.116	-0.116	0.000	0.000	0.000	0.000
219	A	225	TRP	0	-0.026	0.002	22.832	0.001	0.001	0.000	0.000	0.000	0.000
220	A	226	GLY	0	-0.012	-0.002	24.790	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	227	ASP	-1	-0.951	-0.972	21.268	-0.224	-0.224	0.000	0.000	0.000	0.000
222	A	228	ASN	0	-0.012	-0.013	22.430	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	229	GLY	0	0.011	0.004	23.927	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	230	PHE	0	-0.059	-0.032	17.821	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	231	PHE	0	-0.014	-0.022	18.542	0.021	0.021	0.000	0.000	0.000	0.000
226	A	232	LYS	1	0.934	0.987	15.795	0.298	0.298	0.000	0.000	0.000	0.000
227	A	233	ILE	0	0.000	0.006	14.706	0.042	0.042	0.000	0.000	0.000	0.000
228	A	234	LEU	0	-0.001	-0.011	14.283	-0.059	-0.059	0.000	0.000	0.000	0.000
229	A	235	ARG	1	0.783	0.908	7.333	0.874	0.874	0.000	0.000	0.000	0.000
230	A	236	GLY	0	-0.007	0.011	10.654	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	237	GLU	-1	-0.889	-0.961	11.508	-0.171	-0.171	0.000	0.000	0.000	0.000
232	A	238	ASN	0	0.068	0.036	13.956	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	239	HIS	0	0.003	0.013	15.597	0.026	0.026	0.000	0.000	0.000	0.000
234	A	240	CYS	0	-0.078	-0.042	17.690	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	241	GLY	0	0.059	0.028	18.147	0.005	0.005	0.000	0.000	0.000	0.000
236	A	242	ILE	0	-0.056	-0.018	13.809	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.836	-0.935	10.789	-0.376	-0.376	0.000	0.000	0.000	0.000
238	A	244	SER	0	-0.013	-0.008	13.670	0.021	0.021	0.000	0.000	0.000	0.000
239	A	245	GLU	-1	-0.947	-0.975	16.374	-0.139	-0.139	0.000	0.000	0.000	0.000
240	A	246	ILE	0	-0.001	0.012	10.666	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	247	VAL	0	-0.022	-0.011	14.026	0.038	0.038	0.000	0.000	0.000	0.000
242	A	248	ALA	0	-0.030	-0.012	12.875	-0.032	-0.032	0.000	0.000	0.000	0.000
243	A	249	GLY	0	0.058	0.004	14.860	0.037	0.037	0.000	0.000	0.000	0.000
244	A	250	ILE	0	-0.037	0.020	13.326	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	251	PRO	0	0.029	0.019	16.620	0.016	0.016	0.000	0.000	0.000	0.000
246	A	252	ARG	1	0.925	0.970	19.695	0.044	0.044	0.000	0.000	0.000	0.000
247	A	253	THR	0	0.007	0.009	21.706	-0.007	-0.007	0.000	0.000	0.000	0.000

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