FMO DATABASE

FMODB ID: 632NZ

Calculation Name: 2YJ2-A-Other153

Preferred Name: Cathepsin L

Target Type: SINGLE PROTEIN

Ligand Name: (2s,4r)-1-[1-(4-bromophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-n-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide

ligand 3-letter code: YJ2

PDB ID: 2YJ2

Chain ID: A

ChEMBL ID: CHEMBL3837

UniProt ID: P07711

Base Structure: Other

Registration Date: 2020-08-21

Reference: D. Takaya, C. Watanabe, S. Nagase, K. Kamisaka, H. Moriwaki, Y. Okiyama, H. Yuki, T. Sato, K. Fukuzawa, T. Homma et al., FMODB: The world's first quantum mechanical database for biomacromolecules based on the fragment molecular orbital method,To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Water(s) essential for molecular recognition.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	223
LigandCharge
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-2756486.287666
FMO2-HF: Nuclear repulsion	2666711.894653
FMO2-HF: Total energy	-89774.393013
FMO2-MP2: Total energy	-90027.309359

3D Structure

Snapshot

Ligand structure

YJ2

Ligand Interaction

Ligand-binding energy (frag 27,219,220 : frag 1-23,28-218)

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.
-373.3630	-331.7658	65.3995	-36.5544	-70.4423	-0.0081

Interactive mode: IFIE and PIEDA for fragment #27(A:1221:YJ2 )

Summations of interaction energy for fragment #27(A:1221:YJ2 )

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.
-170.552	-262.99	57.015	69.193	-33.771	-0.273

Interaction energy analysis for fragmet #27(A:1221:YJ2 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.676 / q_NPA : 1.001

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].
1	A	1	ALA	1	0.831	0.912	25.177	10.660	10.660	0.000	0.000	0.000	0.000
2	A	2	PRO	0	0.131	0.066	25.566	0.316	0.316	0.000	0.000	0.000	0.000
3	A	3	ARG	1	0.970	0.996	26.023	9.720	9.720	0.000	0.000	0.000	0.000
4	A	4	SER	0	0.014	0.000	23.679	-0.113	-0.113	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.064	-0.026	20.165	0.472	0.472	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.705	-0.857	19.099	-15.055	-15.055	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.064	-0.034	17.586	0.785	0.785	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.866	0.932	15.936	15.767	15.767	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.949	-0.965	19.177	-11.409	-11.409	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.844	0.923	22.031	11.539	11.539	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.026	0.017	21.704	0.246	0.246	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.018	-0.006	17.810	-0.099	-0.099	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.017	-0.010	13.649	-0.719	-0.719	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.030	-0.012	13.579	0.357	0.357	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.047	0.007	14.488	-0.606	-0.606	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.024	-0.003	10.339	-1.008	-1.008	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.817	0.924	9.479	22.996	22.996	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.021	-0.015	8.473	-3.952	-3.952	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.035	0.031	1.793	-19.772	-16.532	6.997	-5.886	-4.350	-0.054
20	A	20	GLY	0	0.046	0.043	6.658	0.954	0.954	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.065	-0.043	6.350	-4.023	-4.023	0.000	0.000	0.000	0.000
22	A	65	CYS	0	-0.059	-0.020	5.623	0.048	0.048	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.010	0.013	2.347	-9.924	-9.505	2.377	-1.337	-1.459	-0.003
24	A	24	SER	0	0.068	-0.003	2.786	2.482	2.856	0.233	1.242	-1.849	-0.007
26	A	26	TRP	0	0.058	-0.073	1.547	130.129	26.132	23.614	88.407	-8.024	-0.111
28	A	27	ALA	0	0.035	0.028	4.390	4.737	5.119	0.014	-0.051	-0.344	0.000
29	A	28	PHE	0	0.008	0.005	4.545	4.135	4.407	-0.002	-0.053	-0.217	0.000
30	A	29	SER	0	-0.098	-0.049	4.669	5.510	5.683	-0.002	-0.016	-0.155	0.000
31	A	30	ALA	0	0.031	0.011	6.214	3.414	3.414	0.000	0.000	0.000	0.000
32	A	31	THR	0	0.008	-0.029	9.012	1.943	1.943	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.014	0.017	9.327	1.906	1.906	0.000	0.000	0.000	0.000
34	A	33	ALA	0	-0.017	-0.018	10.552	1.923	1.923	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.007	-0.004	12.506	1.466	1.466	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.760	-0.877	13.117	-18.835	-18.835	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.002	0.000	15.033	1.070	1.070	0.000	0.000	0.000	0.000
38	A	37	GLN	0	-0.057	-0.038	16.799	1.546	1.546	0.000	0.000	0.000	0.000
39	A	38	MET	0	0.036	0.023	18.433	0.976	0.976	0.000	0.000	0.000	0.000
40	A	39	PHE	0	-0.007	0.008	19.636	0.803	0.803	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.875	0.940	21.116	12.979	12.979	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.824	0.919	22.841	11.873	11.873	0.000	0.000	0.000	0.000
43	A	42	THR	0	-0.036	-0.027	23.736	0.574	0.574	0.000	0.000	0.000	0.000
44	A	43	GLY	0	-0.010	-0.005	25.062	0.436	0.436	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.865	0.931	24.257	10.416	10.416	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.011	0.010	17.364	-0.320	-0.320	0.000	0.000	0.000	0.000
47	A	46	ILE	0	0.005	-0.004	19.458	0.323	0.323	0.000	0.000	0.000	0.000
48	A	47	SER	0	-0.017	-0.006	15.382	-0.902	-0.902	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.006	-0.006	13.856	0.844	0.844	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.005	-0.007	13.487	-1.474	-1.474	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.701	-0.815	8.179	-24.157	-24.157	0.000	0.000	0.000	0.000
52	A	51	GLN	0	0.011	0.007	10.745	-2.196	-2.196	0.000	0.000	0.000	0.000
53	A	52	ASN	0	0.048	0.023	12.827	0.898	0.898	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.025	-0.014	10.152	0.336	0.336	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.051	-0.014	8.522	-0.311	-0.311	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.680	-0.811	10.774	-19.292	-19.292	0.000	0.000	0.000	0.000
57	A	98	CYS	0	-0.107	-0.030	14.000	1.274	1.274	0.000	0.000	0.000	0.000
58	A	57	SER	0	-0.034	-0.019	10.963	0.369	0.369	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.045	0.029	12.191	-0.501	-0.501	0.000	0.000	0.000	0.000
60	A	59	PRO	0	-0.048	-0.027	13.247	0.101	0.101	0.000	0.000	0.000	0.000
61	A	60	GLN	0	0.002	-0.015	13.111	-0.229	-0.229	0.000	0.000	0.000	0.000
62	A	61	GLY	0	-0.004	0.012	11.654	-0.224	-0.224	0.000	0.000	0.000	0.000
63	A	62	ASN	0	-0.013	-0.005	7.697	-2.239	-2.239	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.914	-0.961	6.921	-25.106	-25.106	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.075	0.045	7.687	-1.304	-1.304	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.019	-0.010	4.592	-7.079	-6.937	-0.002	-0.021	-0.120	0.000
67	A	67	GLY	0	0.021	0.017	2.512	-3.321	-1.991	1.896	-1.357	-1.869	0.007
68	A	68	GLY	0	0.048	0.018	2.660	0.989	1.186	0.481	0.380	-1.058	0.008
69	A	69	LEU	0	-0.054	-0.029	3.807	-3.661	-3.237	0.016	-0.136	-0.305	0.000
70	A	70	MET	0	0.013	0.005	6.538	-0.270	-0.137	-0.002	-0.011	-0.121	0.000
71	A	71	ASP	0	-0.043	-0.049	8.709	1.104	1.104	0.000	0.000	0.000	0.000
72	A	72	TYR	0	0.038	0.029	9.020	1.149	1.149	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.004	0.003	9.541	0.969	0.969	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.030	-0.026	11.345	0.751	0.751	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.022	-0.005	14.099	0.730	0.730	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.018	0.008	13.947	0.603	0.603	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.027	-0.007	15.168	0.828	0.828	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.024	-0.004	17.581	0.526	0.526	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.868	-0.928	18.561	-13.619	-13.619	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.124	-0.071	19.018	0.869	0.869	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.020	0.003	20.986	0.481	0.481	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.051	-0.041	21.101	0.520	0.520	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.019	0.001	14.064	-0.633	-0.633	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.756	-0.879	18.380	-13.482	-13.482	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.000	-0.010	17.394	-0.995	-0.995	0.000	0.000	0.000	0.000
86	A	86	GLU	0	-0.071	-0.084	12.483	0.181	0.181	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-1.001	-1.003	16.874	-12.257	-12.257	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.081	-0.043	20.326	0.344	0.344	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.044	-0.031	16.999	0.594	0.594	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.004	0.006	16.391	-1.123	-1.123	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.026	-0.037	7.353	-1.241	-1.241	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.923	-0.975	13.170	-16.587	-16.587	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.088	-0.027	9.505	-0.073	-0.073	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.020	-0.044	10.492	-1.372	-1.372	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.942	-0.969	10.349	-21.666	-21.666	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.895	-0.914	12.072	-16.178	-16.178	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.043	-0.031	15.813	-0.104	-0.104	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.875	0.929	18.897	16.233	16.233	0.000	0.000	0.000	0.000
99	A	100	TYR	0	0.044	0.027	19.622	0.302	0.302	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.044	-0.031	21.136	0.920	0.920	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.073	0.035	23.876	-0.057	-0.057	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.848	0.940	25.374	9.971	9.971	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.041	-0.037	23.181	0.621	0.621	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.080	0.056	21.764	-0.756	-0.756	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.088	-0.047	19.851	0.556	0.556	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.050	-0.027	18.309	0.054	0.054	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.021	-0.019	20.341	0.313	0.313	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.807	-0.925	16.859	-16.353	-16.353	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.040	-0.018	20.352	0.271	0.271	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.049	0.046	19.351	0.521	0.521	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.007	-0.007	15.953	-0.637	-0.637	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.054	-0.012	17.651	0.710	0.710	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.797	-0.867	14.977	-18.899	-18.899	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.086	-0.052	15.620	1.175	1.175	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.020	-0.020	17.957	-0.315	-0.315	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.997	1.019	14.671	18.227	18.227	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.017	-0.030	18.682	0.564	0.564	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.683	-0.842	18.011	-15.655	-15.655	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.911	0.952	20.028	11.831	11.831	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.013	-0.001	21.076	0.348	0.348	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.108	0.061	14.618	0.361	0.361	0.000	0.000	0.000	0.000
122	A	123	MET	0	-0.026	0.009	18.595	0.218	0.218	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.904	0.936	20.717	11.353	11.353	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.065	0.062	18.512	0.394	0.394	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.076	0.042	16.093	0.213	0.213	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.078	-0.047	18.793	0.342	0.342	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.096	-0.068	22.257	0.369	0.369	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.024	0.039	18.303	0.401	0.401	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.011	-0.001	18.449	0.311	0.311	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.049	-0.034	13.468	-0.117	-0.117	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.038	0.005	12.841	0.363	0.363	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.028	0.023	8.723	-0.349	-0.349	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.046	-0.025	8.209	2.077	2.077	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.048	0.033	6.985	-3.380	-3.380	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.064	-0.049	6.950	4.199	4.199	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.727	-0.850	6.481	-32.941	-32.941	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.056	-0.037	6.171	3.277	3.277	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.063	0.047	7.834	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	140	HIS	1	0.821	0.901	8.486	26.367	26.367	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.870	-0.946	11.744	-22.610	-22.610	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.068	-0.045	13.314	-0.222	-0.222	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.004	-0.005	7.503	0.928	0.928	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.027	0.020	9.226	-0.199	-0.199	0.000	0.000	0.000	0.000
144	A	145	PHE	0	-0.057	-0.034	11.609	0.537	0.537	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.004	-0.014	13.492	1.575	1.575	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.903	0.949	15.187	17.282	17.282	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.914	-0.972	17.718	-13.384	-13.384	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.029	0.026	19.317	0.063	0.063	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.054	-0.018	18.482	-1.008	-1.008	0.000	0.000	0.000	0.000
150	A	151	TYR	0	0.006	-0.024	13.666	0.068	0.068	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.063	-0.062	17.166	0.081	0.081	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.784	-0.862	14.703	-17.734	-17.734	0.000	0.000	0.000	0.000
153	A	154	PRO	0	-0.058	-0.052	17.316	-0.203	-0.203	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.908	-0.952	16.048	-17.766	-17.766	0.000	0.000	0.000	0.000
155	A	209	CYS	0	-0.077	-0.004	11.377	-1.592	-1.592	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.039	0.029	11.656	1.773	1.773	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.079	-0.067	12.470	-0.980	-0.980	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.983	-1.004	13.230	-17.172	-17.172	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.970	-0.978	9.088	-28.143	-28.143	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.066	-0.016	7.001	0.193	0.193	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.764	-0.888	3.416	-48.281	-47.125	0.011	-0.474	-0.693	-0.003
162	A	163	HIS	0	-0.020	-0.024	1.800	-43.499	-43.580	17.170	-8.827	-8.262	-0.086
163	A	164	GLY	0	0.044	0.018	2.531	8.497	8.010	3.396	-0.954	-1.955	-0.005
164	A	165	VAL	0	-0.026	-0.018	2.551	-9.268	-7.051	0.856	-1.519	-1.554	-0.021
165	A	166	LEU	0	0.015	0.022	5.338	2.483	2.500	-0.002	0.000	-0.015	0.000
166	A	167	VAL	0	-0.007	0.013	8.844	0.926	0.926	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.024	-0.002	12.216	0.858	0.858	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.019	-0.008	14.750	1.206	1.206	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.061	-0.047	16.827	-0.699	-0.699	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.009	0.004	19.397	0.606	0.606	0.000	0.000	0.000	0.000
171	A	172	PHE	0	-0.066	-0.036	22.532	-0.242	-0.242	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.823	-0.897	22.705	-13.085	-13.085	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.089	-0.064	25.916	0.283	0.283	0.000	0.000	0.000	0.000
174	A	175	THR	-1	-0.670	-0.709	27.338	-10.683	-10.683	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.888	-0.852	30.110	-8.633	-8.633	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.136	-0.181	27.718	-0.102	-0.102	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-1.011	-1.077	29.839	-9.719	-9.719	0.000	0.000	0.000	0.000
178	A	179	ASN	0	-0.147	-0.094	24.755	-0.174	-0.174	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.035	0.020	24.879	-0.456	-0.456	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.883	0.944	22.681	11.894	11.894	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.023	0.001	18.065	-0.212	-0.212	0.000	0.000	0.000	0.000
182	A	183	TRP	0	-0.010	-0.030	14.625	1.014	1.014	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.030	-0.012	15.300	-0.386	-0.386	0.000	0.000	0.000	0.000
184	A	185	VAL	0	0.012	-0.001	9.024	0.116	0.116	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.902	0.975	9.626	22.554	22.554	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.060	0.039	5.461	-6.779	-6.779	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.002	-0.001	3.723	-0.768	-0.612	0.004	-0.065	-0.095	0.000
188	A	189	TRP	0	0.001	-0.010	3.915	1.163	1.415	-0.001	-0.028	-0.223	0.000
189	A	190	GLY	0	0.051	0.030	7.869	1.865	1.865	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.964	-0.993	11.263	-17.076	-17.076	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.940	-0.977	14.103	-20.235	-20.235	0.000	0.000	0.000	0.000
192	A	193	TRP	0	-0.062	-0.005	10.581	0.162	0.162	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.002	0.004	13.174	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	195	MET	0	-0.047	-0.014	14.687	1.238	1.238	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.034	0.015	16.030	0.025	0.025	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.055	0.026	12.098	-0.115	-0.115	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.079	-0.049	10.765	-1.819	-1.819	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.036	0.021	10.401	0.551	0.551	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.829	0.923	13.340	14.157	14.157	0.000	0.000	0.000	0.000
200	A	201	MET	0	0.065	0.050	11.398	0.263	0.263	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.002	0.001	15.165	0.985	0.985	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.792	0.903	17.569	13.093	13.093	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.936	-0.972	19.572	-12.313	-12.313	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.946	0.976	20.914	14.121	14.121	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.922	0.952	20.460	13.276	13.276	0.000	0.000	0.000	0.000
206	A	207	ASN	0	0.041	0.027	15.617	-0.698	-0.698	0.000	0.000	0.000	0.000
207	A	208	HIS	0	0.053	0.045	16.111	-1.128	-1.128	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.114	0.061	11.088	-2.096	-2.096	0.000	0.000	0.000	0.000
209	A	211	ILE	0	-0.009	0.020	11.324	-0.312	-0.312	0.000	0.000	0.000	0.000
210	A	212	ALA	0	-0.050	-0.043	12.854	0.073	0.073	0.000	0.000	0.000	0.000
211	A	213	SER	0	-0.028	-0.039	12.478	1.624	1.624	0.000	0.000	0.000	0.000
212	A	214	ALA	0	-0.056	-0.033	10.015	0.899	0.899	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.007	0.025	11.037	-1.418	-1.418	0.000	0.000	0.000	0.000
214	A	216	SER	0	0.000	-0.016	12.393	0.904	0.904	0.000	0.000	0.000	0.000
215	A	217	TYR	0	-0.022	-0.022	12.933	-0.663	-0.663	0.000	0.000	0.000	0.000
216	A	218	PRO	0	0.059	0.054	13.945	0.626	0.626	0.000	0.000	0.000	0.000
217	A	219	THR	0	-0.041	-0.054	16.771	0.294	0.294	0.000	0.000	0.000	0.000
218	A	220	VAL	-1	-0.843	-0.903	19.493	-11.913	-11.913	0.000	0.000	0.000	0.000
220	A	1221	YJ2	0	0.069	0.135	3.749	0.648	1.891	-0.039	-0.101	-1.103	0.002
221	A	2170	HOH	0	-0.059	-0.039	13.435	0.320	0.320	0.000	0.000	0.000	0.000
222	A	2172	HOH	0	-0.014	-0.008	10.409	0.592	0.592	0.000	0.000	0.000	0.000
223	A	2182	HOH	0	-0.014	-0.012	12.498	0.529	0.529	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #27(A:1221:YJ2 )