FMO DATABASE

FMODB ID: JQ349

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3273476.129852
FMO2-HF: Nuclear repulsion	3173305.237546
FMO2-HF: Total energy	-100170.892307
FMO2-MP2: Total energy	-100452.599637

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.
-10.572	-4.305	11.469	-4.376	-13.359	-0.014

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 : -0.019 / q_NPA : -0.019

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	-0.855	-0.936	3.826	-4.108	-2.262	-0.013	-0.873	-0.961	0.004
4	A	4	SER	0	-0.093	-0.050	6.459	0.755	0.755	0.000	0.000	0.000	0.000
5	A	5	PHE	0	-0.012	-0.006	5.215	-0.195	-0.195	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.707	-0.834	7.339	-0.264	-0.264	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.024	10.518	0.038	0.038	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.795	0.879	11.524	0.359	0.359	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.931	-0.968	12.614	-0.482	-0.482	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.074	-0.026	8.330	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.019	-0.027	7.953	0.037	0.037	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.073	0.040	14.327	0.031	0.031	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.062	-0.032	17.406	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.053	-0.004	17.058	0.033	0.033	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.014	0.016	18.882	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.018	-0.038	19.221	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.007	0.013	14.302	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.034	-0.021	17.682	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.074	-0.023	19.599	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.021	0.028	20.730	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.870	0.934	23.822	0.054	0.054	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.742	-0.872	26.383	-0.065	-0.065	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.024	0.022	26.996	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.060	0.036	29.497	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.003	-0.015	32.394	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.076	-0.028	31.584	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.057	0.069	30.065	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.003	-0.022	28.500	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.084	-0.022	24.004	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.027	0.015	23.132	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.000	-0.001	22.998	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.035	-0.034	23.645	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.069	0.043	19.765	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.028	-0.002	18.823	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.007	-0.017	19.909	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.830	-0.895	19.656	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.060	0.035	15.411	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.034	-0.011	16.709	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.039	-0.025	19.001	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.756	-0.870	15.215	-0.089	-0.089	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.807	0.871	10.806	-0.081	-0.081	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.001	-0.011	15.956	0.023	0.023	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.005	-0.010	12.034	0.006	0.006	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.074	-0.031	15.467	0.029	0.029	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.037	-0.028	16.705	0.008	0.008	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.010	-0.010	16.892	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.049	0.032	18.775	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.782	0.883	20.931	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.003	0.003	22.579	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.021	-0.015	22.085	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.018	0.020	23.544	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.785	-0.886	23.508	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.029	-0.028	22.908	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.042	-0.038	25.564	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.032	0.015	27.032	0.005	0.005	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.776	-0.864	28.162	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.719	-0.837	30.118	0.023	0.023	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.017	0.009	24.880	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.006	0.000	29.144	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.016	-0.013	30.851	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	CYS	0	-0.100	-0.039	33.195	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	CYS	0	-0.067	-0.007	27.801	0.009	0.009	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.001	-0.002	31.705	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.050	0.012	32.813	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.031	0.001	27.551	0.004	0.004	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.040	0.033	28.818	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.905	-0.942	31.033	0.007	0.007	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.067	0.034	32.096	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	72	ASN	0	0.009	-0.004	33.448	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	73	GLY	0	-0.002	0.007	29.516	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.001	-0.025	27.922	0.003	0.003	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.041	-0.027	24.983	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.108	0.055	20.099	0.009	0.009	0.000	0.000	0.000	0.000
74	A	77	SER	0	0.016	0.014	20.820	0.001	0.001	0.000	0.000	0.000	0.000
75	A	78	GLY	0	-0.003	-0.005	21.869	0.007	0.007	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.045	0.019	22.693	0.002	0.002	0.000	0.000	0.000	0.000
77	A	80	TRP	0	0.017	-0.015	16.082	0.013	0.013	0.000	0.000	0.000	0.000
78	A	81	ASN	0	0.009	0.008	21.902	0.015	0.015	0.000	0.000	0.000	0.000
79	A	82	PHE	0	-0.008	0.000	24.448	0.003	0.003	0.000	0.000	0.000	0.000
80	A	83	TRP	0	0.048	0.033	18.829	0.002	0.002	0.000	0.000	0.000	0.000
81	A	84	THR	0	0.018	0.017	22.090	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	ARG	1	0.791	0.886	24.855	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.910	0.961	28.565	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	87	GLY	0	-0.002	0.004	26.908	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.055	-0.039	24.659	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	89	VAL	0	0.001	0.009	27.809	0.002	0.002	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.005	-0.007	28.278	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.016	-0.037	29.004	0.003	0.003	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.038	0.027	29.347	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.025	0.013	29.057	0.002	0.002	0.000	0.000	0.000	0.000
91	A	94	TYR	0	0.092	0.054	31.499	0.003	0.003	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.061	-0.038	34.894	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.022	-0.018	32.895	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	HIS	1	0.749	0.858	34.925	0.021	0.021	0.000	0.000	0.000	0.000
95	A	98	ILE	0	0.036	0.040	29.381	0.002	0.002	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.037	0.010	31.755	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	CYS	0	-0.052	0.022	32.536	0.000	0.000	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.001	-0.012	33.088	0.000	0.000	0.000	0.000	0.000	0.000
99	A	102	PRO	0	-0.003	0.029	32.485	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	103	TYR	0	-0.051	-0.026	31.093	0.004	0.004	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.079	-0.083	33.206	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.007	0.004	34.116	0.001	0.001	0.000	0.000	0.000	0.000
103	A	106	PRO	0	-0.024	-0.018	34.507	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	107	PRO	0	-0.010	-0.012	33.198	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	108	CYS	0	-0.083	-0.017	33.581	0.005	0.005	0.000	0.000	0.000	0.000
106	A	109	GLH	0	-0.039	-0.035	33.262	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	110	HIS	1	0.854	0.910	30.161	0.064	0.064	0.000	0.000	0.000	0.000
108	A	111	HIS	0	0.056	0.026	30.032	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.002	0.005	30.880	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	113	ASN	0	-0.036	-0.019	34.016	0.007	0.007	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.012	0.007	36.326	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.016	-0.016	37.182	0.003	0.003	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.753	0.864	32.194	0.073	0.073	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.030	0.008	38.841	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	118	PRO	0	0.022	0.011	37.981	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	120	THR	0	-0.069	-0.055	36.757	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.036	0.038	36.931	0.003	0.003	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.935	-0.957	33.121	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.031	-0.010	35.705	0.002	0.002	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.913	-0.960	37.021	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	125	THR	0	-0.012	-0.007	34.907	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	126	PRO	0	0.017	0.018	36.175	0.002	0.002	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.947	0.967	37.917	0.001	0.001	0.000	0.000	0.000	0.000
124	A	129	ASN	0	0.007	-0.008	38.402	0.002	0.002	0.000	0.000	0.000	0.000
125	A	130	LYS	1	0.937	0.962	37.346	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	131	MET	0	-0.077	-0.061	38.905	0.001	0.001	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.803	-0.878	37.666	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	134	ALA	0	-0.020	-0.026	39.927	0.001	0.001	0.000	0.000	0.000	0.000
129	A	135	GLY	0	0.015	0.003	42.108	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	136	TYR	0	-0.077	-0.048	32.919	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	137	SER	0	0.002	0.004	36.956	0.002	0.002	0.000	0.000	0.000	0.000
132	A	138	THR	0	0.004	0.008	35.064	0.001	0.001	0.000	0.000	0.000	0.000
133	A	139	SER	0	0.011	-0.003	38.279	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	140	TYR	0	0.020	-0.050	33.748	0.004	0.004	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.814	0.897	34.494	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.820	-0.921	34.123	0.033	0.033	0.000	0.000	0.000	0.000
137	A	143	ASP	-1	-0.772	-0.838	31.831	0.012	0.012	0.000	0.000	0.000	0.000
138	A	144	LYS	1	0.709	0.847	30.279	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	145	HIS	0	0.022	0.019	25.053	0.008	0.008	0.000	0.000	0.000	0.000
140	A	146	TYR	0	-0.074	-0.048	25.426	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	147	GLY	0	0.052	0.048	21.618	0.004	0.004	0.000	0.000	0.000	0.000
142	A	148	TYR	0	-0.077	-0.068	19.153	0.000	0.000	0.000	0.000	0.000	0.000
143	A	149	THR	0	-0.019	-0.017	17.878	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	150	SER	0	0.033	0.004	18.089	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	151	TYR	0	-0.100	-0.064	12.065	0.009	0.009	0.000	0.000	0.000	0.000
146	A	152	SER	0	0.036	0.018	15.951	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	153	VAL	0	-0.066	-0.037	9.184	0.032	0.032	0.000	0.000	0.000	0.000
148	A	154	SER	0	-0.046	-0.035	12.127	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	155	ASP	-1	-0.865	-0.930	11.372	0.110	0.110	0.000	0.000	0.000	0.000
150	A	156	SER	0	-0.019	-0.010	8.873	0.038	0.038	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.734	-0.874	5.826	-0.214	-0.214	0.000	0.000	0.000	0.000
152	A	158	LYS	1	0.907	0.930	2.287	-1.955	-1.133	1.642	-0.526	-1.938	0.005
153	A	159	GLU	-1	-0.818	-0.891	3.662	0.289	0.891	0.029	-0.264	-0.368	-0.001
154	A	160	ILE	0	0.049	0.037	6.118	-0.097	-0.097	0.000	0.000	0.000	0.000
155	A	161	MET	0	-0.116	-0.033	2.287	-0.169	-0.850	4.620	-1.079	-2.859	-0.004
156	A	162	ALA	0	-0.009	-0.020	2.721	-2.223	-1.250	1.774	-0.701	-2.045	-0.005
157	A	163	GLU	-1	-0.739	-0.820	3.247	0.839	0.485	0.052	0.481	-0.179	0.000
158	A	164	ILE	0	-0.015	0.006	5.822	0.010	0.010	0.000	0.000	0.000	0.000
159	A	165	TYR	0	-0.026	-0.018	2.739	-1.168	0.219	1.838	-0.614	-2.611	-0.004
160	A	166	LYS	1	0.845	0.919	4.527	-0.731	-0.616	-0.001	-0.013	-0.100	0.000
161	A	167	ASN	0	-0.043	-0.038	6.615	0.000	0.000	0.000	0.000	0.000	0.000
162	A	168	GLY	0	0.046	0.040	8.550	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	169	PRO	0	-0.040	-0.024	10.057	0.006	0.006	0.000	0.000	0.000	0.000
164	A	170	VAL	0	-0.014	0.005	10.088	0.053	0.053	0.000	0.000	0.000	0.000
165	A	171	GLU	-1	-0.799	-0.899	12.703	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	172	GLY	0	0.025	0.004	15.023	0.018	0.018	0.000	0.000	0.000	0.000
167	A	173	ALA	0	-0.013	-0.012	15.988	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	174	PHE	0	0.018	0.013	18.343	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	175	THR	0	-0.023	-0.001	20.568	0.004	0.004	0.000	0.000	0.000	0.000
170	A	176	VAL	0	-0.005	0.005	23.376	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	177	PHE	0	0.033	-0.006	25.011	0.009	0.009	0.000	0.000	0.000	0.000
172	A	178	SER	0	0.012	-0.009	27.898	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	179	ASP	-1	-0.759	-0.845	26.980	-0.097	-0.097	0.000	0.000	0.000	0.000
174	A	180	PHE	0	0.001	0.012	21.711	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	181	LEU	0	-0.017	-0.008	26.321	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	182	THR	0	-0.013	-0.004	28.982	0.001	0.001	0.000	0.000	0.000	0.000
177	A	183	TYR	0	-0.021	-0.023	20.339	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	184	LYS	1	0.843	0.912	25.820	0.121	0.121	0.000	0.000	0.000	0.000
179	A	185	SER	0	0.055	0.023	22.527	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	186	GLY	0	0.020	0.036	20.555	0.010	0.010	0.000	0.000	0.000	0.000
181	A	187	VAL	0	-0.027	-0.007	16.338	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	188	TYR	0	-0.029	-0.037	19.030	0.016	0.016	0.000	0.000	0.000	0.000
183	A	189	LYS	1	0.839	0.934	19.135	0.134	0.134	0.000	0.000	0.000	0.000
184	A	190	HIS	1	0.828	0.919	21.252	0.084	0.084	0.000	0.000	0.000	0.000
185	A	191	GLU	-1	-0.917	-0.972	24.217	-0.129	-0.129	0.000	0.000	0.000	0.000
186	A	192	ALA	0	-0.053	-0.026	27.534	0.009	0.009	0.000	0.000	0.000	0.000
187	A	193	GLY	0	-0.011	-0.016	29.486	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.839	-0.917	31.165	-0.045	-0.045	0.000	0.000	0.000	0.000
189	A	195	VAL	0	-0.038	-0.020	28.742	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	196	MET	0	-0.066	-0.023	29.186	0.001	0.001	0.000	0.000	0.000	0.000
191	A	197	GLY	0	0.026	0.008	28.170	0.005	0.005	0.000	0.000	0.000	0.000
192	A	198	GLY	0	0.019	0.015	24.074	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	199	HIS	0	-0.002	-0.010	23.012	0.009	0.009	0.000	0.000	0.000	0.000
194	A	200	ALA	0	0.014	0.005	20.498	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	201	ILE	0	-0.022	-0.005	16.020	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	202	ARG	1	0.797	0.884	15.383	0.132	0.132	0.000	0.000	0.000	0.000
197	A	203	ILE	0	-0.025	-0.010	10.378	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	204	LEU	0	0.000	-0.011	11.365	0.024	0.024	0.000	0.000	0.000	0.000
199	A	205	GLY	0	0.036	0.010	8.363	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	206	TRP	0	-0.062	-0.015	2.378	-1.386	0.171	1.528	-0.787	-2.298	-0.009
201	A	207	GLY	0	0.054	0.015	8.593	-0.126	-0.126	0.000	0.000	0.000	0.000
202	A	208	ILE	0	-0.024	-0.006	9.120	0.087	0.087	0.000	0.000	0.000	0.000
203	A	209	GLU	-1	-0.814	-0.899	12.567	-0.370	-0.370	0.000	0.000	0.000	0.000
204	A	210	ASN	0	-0.026	-0.019	16.319	0.027	0.027	0.000	0.000	0.000	0.000
205	A	211	GLY	0	-0.008	0.001	16.467	0.041	0.041	0.000	0.000	0.000	0.000
206	A	212	VAL	0	0.015	0.011	15.366	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	213	PRO	0	0.002	0.001	10.493	-0.058	-0.058	0.000	0.000	0.000	0.000
208	A	214	TYR	0	-0.009	-0.015	11.594	0.071	0.071	0.000	0.000	0.000	0.000
209	A	215	TRP	0	0.013	-0.024	6.617	-0.159	-0.159	0.000	0.000	0.000	0.000
210	A	216	LEU	0	-0.018	-0.016	11.430	0.029	0.029	0.000	0.000	0.000	0.000
211	A	217	VAL	0	-0.019	-0.025	13.237	0.012	0.012	0.000	0.000	0.000	0.000
212	A	218	ALA	0	0.042	0.035	15.835	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	219	ASN	0	0.014	0.002	18.617	0.024	0.024	0.000	0.000	0.000	0.000
214	A	220	SER	0	0.035	0.022	21.798	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	221	TRP	0	-0.062	-0.054	24.655	0.007	0.007	0.000	0.000	0.000	0.000
216	A	222	ASN	0	-0.044	-0.035	27.143	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	223	ALA	0	0.051	0.013	26.340	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	224	ASP	-1	-0.820	-0.848	27.392	-0.089	-0.089	0.000	0.000	0.000	0.000
219	A	225	TRP	0	-0.021	0.004	22.808	0.000	0.000	0.000	0.000	0.000	0.000
220	A	226	GLY	0	-0.005	0.003	24.784	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	227	ASP	-1	-0.926	-0.960	21.346	-0.227	-0.227	0.000	0.000	0.000	0.000
222	A	228	ASN	0	-0.055	-0.038	22.416	0.000	0.000	0.000	0.000	0.000	0.000
223	A	229	GLY	0	0.021	0.013	23.932	0.002	0.002	0.000	0.000	0.000	0.000
224	A	230	PHE	0	-0.049	-0.029	17.609	0.002	0.002	0.000	0.000	0.000	0.000
225	A	231	PHE	0	-0.005	-0.020	18.659	0.008	0.008	0.000	0.000	0.000	0.000
226	A	232	LYS	1	0.874	0.938	15.717	0.329	0.329	0.000	0.000	0.000	0.000
227	A	233	ILE	0	-0.003	0.001	14.828	0.030	0.030	0.000	0.000	0.000	0.000
228	A	234	LEU	0	-0.002	-0.005	14.241	-0.044	-0.044	0.000	0.000	0.000	0.000
229	A	235	ARG	1	0.774	0.893	6.928	0.724	0.724	0.000	0.000	0.000	0.000
230	A	236	GLY	0	-0.058	-0.028	10.646	-0.042	-0.042	0.000	0.000	0.000	0.000
231	A	237	GLU	-1	-0.861	-0.933	11.493	-0.084	-0.084	0.000	0.000	0.000	0.000
232	A	238	ASN	0	0.046	0.020	13.945	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	239	HIS	0	0.013	0.006	15.593	0.007	0.007	0.000	0.000	0.000	0.000
234	A	240	CYS	0	-0.053	-0.029	17.673	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	241	GLY	0	0.063	0.026	18.211	0.004	0.004	0.000	0.000	0.000	0.000
236	A	242	ILE	0	-0.047	-0.017	13.791	0.010	0.010	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.819	-0.901	10.831	-0.111	-0.111	0.000	0.000	0.000	0.000
238	A	244	SER	0	-0.002	-0.009	13.674	0.041	0.041	0.000	0.000	0.000	0.000
239	A	245	GLU	-1	-0.988	-0.993	16.233	0.035	0.035	0.000	0.000	0.000	0.000
240	A	246	ILE	0	0.015	0.021	10.608	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	247	VAL	0	-0.024	-0.010	13.980	0.035	0.035	0.000	0.000	0.000	0.000
242	A	248	ALA	0	-0.032	-0.007	12.836	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	249	GLY	0	0.054	0.002	14.841	0.007	0.007	0.000	0.000	0.000	0.000
244	A	250	ILE	0	-0.033	0.025	13.060	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	251	PRO	0	0.041	0.029	16.450	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	252	ARG	1	0.865	0.943	19.573	-0.073	-0.073	0.000	0.000	0.000	0.000
247	A	253	THR	0	0.019	0.020	21.531	-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)