FMO DATABASE

FMODB ID: 2N24R

Calculation Name: 1CJL-A-Xray372

Preferred Name: Cathepsin L

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1CJL

Chain ID: A

ChEMBL ID: CHEMBL3837

UniProt ID: P07711

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	309
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4746156.285487
FMO2-HF: Nuclear repulsion	4618947.535122
FMO2-HF: Total energy	-127208.750365
FMO2-MP2: Total energy	-127569.435449

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:5:ASP)

Summations of interaction energy for fragment #1(A:5:ASP)

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.
-15.728	-9.164	15.77	-10.086	-12.247	0.111

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.801 / q_NPA : -0.913

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	7	SER	0	-0.022	-0.013	1.874	-36.161	-33.746	12.582	-7.644	-7.353	0.079
4	A	8	LEU	0	0.017	0.010	2.246	-25.599	-21.801	3.187	-2.336	-4.648	0.032
5	A	9	GLU	-1	-0.821	-0.876	3.835	22.381	22.732	0.001	-0.106	-0.246	0.000
6	A	10	ALA	0	-0.012	-0.006	5.680	-6.389	-6.389	0.000	0.000	0.000	0.000
7	A	11	GLN	0	-0.007	-0.012	5.773	0.931	0.931	0.000	0.000	0.000	0.000
8	A	12	TRP	0	0.046	0.027	8.104	-3.734	-3.734	0.000	0.000	0.000	0.000
9	A	13	THR	0	-0.045	-0.031	9.731	-3.465	-3.465	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.911	0.947	11.042	-27.532	-27.532	0.000	0.000	0.000	0.000
11	A	15	TRP	0	-0.025	0.010	12.824	-1.388	-1.388	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.869	0.929	12.313	-22.395	-22.395	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.013	0.001	15.845	-1.189	-1.189	0.000	0.000	0.000	0.000
14	A	18	MET	0	-0.038	-0.011	16.924	-0.830	-0.830	0.000	0.000	0.000	0.000
15	A	19	HIS	0	-0.049	-0.027	17.539	-1.444	-1.444	0.000	0.000	0.000	0.000
16	A	20	ASN	0	-0.071	-0.040	20.489	-0.657	-0.657	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.792	0.884	17.811	-15.157	-15.157	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.022	-0.017	18.987	0.508	0.508	0.000	0.000	0.000	0.000
19	A	23	TYR	0	-0.015	-0.031	15.540	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	24	GLY	0	0.022	0.016	19.898	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	25	MET	0	-0.003	-0.032	18.526	0.464	0.464	0.000	0.000	0.000	0.000
22	A	26	ASN	0	-0.042	-0.024	17.788	0.407	0.407	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.801	-0.888	18.464	13.731	13.731	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.774	-0.872	12.749	20.650	20.650	0.000	0.000	0.000	0.000
25	A	29	GLY	0	-0.009	-0.003	13.575	1.023	1.023	0.000	0.000	0.000	0.000
26	A	30	TRP	0	0.018	0.002	13.681	1.028	1.028	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.768	0.846	15.779	-13.525	-13.525	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.798	0.866	5.296	-30.520	-30.520	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.005	0.010	11.318	1.185	1.185	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.035	-0.010	12.666	0.323	0.323	0.000	0.000	0.000	0.000
31	A	35	TRP	0	0.041	0.007	8.223	0.941	0.941	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.878	-0.940	6.782	31.372	31.372	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.840	0.937	10.599	-14.986	-14.986	0.000	0.000	0.000	0.000
34	A	38	ASN	0	0.005	-0.017	13.525	-0.709	-0.709	0.000	0.000	0.000	0.000
35	A	39	MET	0	0.012	0.010	9.806	-1.224	-1.224	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.974	1.001	11.016	-21.574	-21.574	0.000	0.000	0.000	0.000
37	A	41	MET	0	-0.014	-0.013	12.225	-0.735	-0.735	0.000	0.000	0.000	0.000
38	A	42	ILE	0	0.000	0.011	14.868	-0.772	-0.772	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.976	-0.981	9.174	30.736	30.736	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.043	-0.035	13.601	-0.805	-0.805	0.000	0.000	0.000	0.000
41	A	45	HIS	0	-0.013	0.002	16.301	-0.772	-0.772	0.000	0.000	0.000	0.000
42	A	46	ASN	0	0.032	-0.021	16.430	-1.753	-1.753	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.051	-0.016	16.331	0.311	0.311	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.852	-0.928	18.304	13.140	13.140	0.000	0.000	0.000	0.000
45	A	49	TYR	0	-0.010	-0.001	21.176	-0.641	-0.641	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.860	0.940	15.301	-19.037	-19.037	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.899	-0.919	20.827	14.350	14.350	0.000	0.000	0.000	0.000
48	A	52	GLY	0	-0.015	-0.003	24.167	-0.526	-0.526	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.828	0.905	23.994	-13.406	-13.406	0.000	0.000	0.000	0.000
50	A	54	HIS	1	0.791	0.881	22.623	-13.323	-13.323	0.000	0.000	0.000	0.000
51	A	55	SER	0	0.018	-0.005	26.666	0.042	0.042	0.000	0.000	0.000	0.000
52	A	56	PHE	0	-0.022	-0.013	24.382	-0.176	-0.176	0.000	0.000	0.000	0.000
53	A	57	THR	0	0.038	0.035	20.943	0.289	0.289	0.000	0.000	0.000	0.000
54	A	58	MET	0	-0.011	0.003	19.165	-0.345	-0.345	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.023	-0.017	17.289	0.790	0.790	0.000	0.000	0.000	0.000
56	A	60	MET	0	0.002	0.037	13.901	-1.130	-1.130	0.000	0.000	0.000	0.000
57	A	61	ASN	0	0.040	0.009	16.914	-0.171	-0.171	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.079	0.026	18.885	0.628	0.628	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.023	0.000	21.062	-0.069	-0.069	0.000	0.000	0.000	0.000
60	A	64	GLY	0	0.006	-0.014	16.865	0.013	0.013	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.768	-0.833	16.585	15.811	15.811	0.000	0.000	0.000	0.000
62	A	66	MET	0	-0.020	0.020	17.658	-0.409	-0.409	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.016	-0.034	20.689	0.184	0.184	0.000	0.000	0.000	0.000
64	A	68	SER	0	0.005	-0.026	22.510	-0.162	-0.162	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.825	-0.894	25.247	10.793	10.793	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.719	-0.811	23.335	12.303	12.303	0.000	0.000	0.000	0.000
67	A	71	PHE	0	0.011	0.005	25.567	-0.206	-0.206	0.000	0.000	0.000	0.000
68	A	72	ARG	1	0.792	0.866	27.371	-10.494	-10.494	0.000	0.000	0.000	0.000
69	A	73	GLN	0	-0.054	-0.018	30.106	-0.235	-0.235	0.000	0.000	0.000	0.000
70	A	74	VAL	0	0.008	0.011	28.594	-0.251	-0.251	0.000	0.000	0.000	0.000
71	A	75	MET	0	-0.021	0.011	26.510	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	76	ASN	0	-0.016	-0.007	30.506	0.056	0.056	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.064	0.016	33.518	-0.057	-0.057	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.086	-0.018	37.104	-0.290	-0.290	0.000	0.000	0.000	0.000
75	A	79	GLN	0	-0.019	-0.016	39.176	0.018	0.018	0.000	0.000	0.000	0.000
76	A	80	ASN	0	-0.009	-0.004	41.083	-0.170	-0.170	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.968	0.983	42.514	-6.385	-6.385	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.900	0.947	40.343	-7.661	-7.661	0.000	0.000	0.000	0.000
79	A	83	PRO	0	-0.054	-0.023	46.698	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.847	0.921	47.797	-6.449	-6.449	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.894	0.942	52.454	-5.736	-5.736	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.051	0.040	54.295	-0.090	-0.090	0.000	0.000	0.000	0.000
83	A	87	LYS	1	0.854	0.922	55.472	-5.616	-5.616	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.023	0.008	55.929	0.100	0.100	0.000	0.000	0.000	0.000
85	A	89	PHE	0	0.022	0.018	53.287	-0.058	-0.058	0.000	0.000	0.000	0.000
86	A	90	GLN	0	-0.023	-0.017	55.949	0.007	0.007	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.765	-0.863	53.677	6.016	6.016	0.000	0.000	0.000	0.000
88	A	92	PRO	0	0.014	0.024	55.370	-0.099	-0.099	0.000	0.000	0.000	0.000
89	A	93	LEU	0	0.010	-0.009	57.205	0.092	0.092	0.000	0.000	0.000	0.000
90	A	94	PHE	0	-0.023	-0.015	58.809	0.032	0.032	0.000	0.000	0.000	0.000
91	A	95	TYR	0	0.012	0.017	52.968	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.938	-0.971	54.203	5.902	5.902	0.000	0.000	0.000	0.000
93	A	1	ALA	0	-0.022	-0.011	50.345	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	2	PRO	0	0.030	0.023	49.038	0.004	0.004	0.000	0.000	0.000	0.000
95	A	3	ARG	1	0.883	0.928	44.206	-7.021	-7.021	0.000	0.000	0.000	0.000
96	A	4	SER	0	-0.013	-0.008	43.343	0.165	0.165	0.000	0.000	0.000	0.000
97	A	5	VAL	0	-0.049	-0.015	43.980	-0.183	-0.183	0.000	0.000	0.000	0.000
98	A	6	ASP	-1	-0.714	-0.838	40.066	8.235	8.235	0.000	0.000	0.000	0.000
99	A	7	TRP	0	-0.034	-0.025	43.215	-0.099	-0.099	0.000	0.000	0.000	0.000
100	A	8	ARG	1	0.868	0.916	35.470	-8.693	-8.693	0.000	0.000	0.000	0.000
101	A	9	GLU	-1	-0.904	-0.934	42.574	7.316	7.316	0.000	0.000	0.000	0.000
102	A	10	LYS	1	0.761	0.874	44.401	-7.054	-7.054	0.000	0.000	0.000	0.000
103	A	11	GLY	0	0.011	0.017	45.597	-0.140	-0.140	0.000	0.000	0.000	0.000
104	A	12	TYR	0	-0.004	-0.016	46.087	-0.088	-0.088	0.000	0.000	0.000	0.000
105	A	13	VAL	0	-0.041	-0.025	40.187	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	14	THR	0	0.010	-0.007	41.859	0.097	0.097	0.000	0.000	0.000	0.000
107	A	15	PRO	0	0.049	0.010	37.543	0.124	0.124	0.000	0.000	0.000	0.000
108	A	16	VAL	0	-0.039	-0.005	32.427	-0.169	-0.169	0.000	0.000	0.000	0.000
109	A	17	LYS	1	0.820	0.910	35.332	-7.624	-7.624	0.000	0.000	0.000	0.000
110	A	18	ASN	0	-0.013	-0.040	29.179	0.183	0.183	0.000	0.000	0.000	0.000
111	A	19	GLN	0	0.054	0.035	32.523	-0.168	-0.168	0.000	0.000	0.000	0.000
112	A	20	GLY	0	0.033	0.029	30.992	-0.163	-0.163	0.000	0.000	0.000	0.000
113	A	21	GLN	0	-0.032	-0.022	27.056	0.102	0.102	0.000	0.000	0.000	0.000
114	A	22	CYS	0	-0.044	-0.026	31.641	-0.190	-0.190	0.000	0.000	0.000	0.000
115	A	23	GLY	0	0.058	0.057	34.542	0.116	0.116	0.000	0.000	0.000	0.000
116	A	24	SER	0	0.017	-0.021	35.312	-0.210	-0.210	0.000	0.000	0.000	0.000
117	A	25	SER	0	-0.001	-0.003	35.420	-0.257	-0.257	0.000	0.000	0.000	0.000
118	A	26	TRP	0	-0.030	-0.015	37.433	-0.177	-0.177	0.000	0.000	0.000	0.000
119	A	27	ALA	0	0.032	0.010	40.799	-0.189	-0.189	0.000	0.000	0.000	0.000
120	A	28	PHE	0	0.030	0.015	37.569	-0.089	-0.089	0.000	0.000	0.000	0.000
121	A	29	SER	0	-0.067	-0.041	40.150	-0.147	-0.147	0.000	0.000	0.000	0.000
122	A	30	ALA	0	-0.003	-0.003	41.464	-0.142	-0.142	0.000	0.000	0.000	0.000
123	A	31	THR	0	0.016	-0.030	42.653	-0.173	-0.173	0.000	0.000	0.000	0.000
124	A	32	GLY	0	0.034	0.030	42.603	-0.091	-0.091	0.000	0.000	0.000	0.000
125	A	33	ALA	0	-0.010	-0.019	43.475	-0.113	-0.113	0.000	0.000	0.000	0.000
126	A	34	LEU	0	-0.032	-0.022	46.335	-0.178	-0.178	0.000	0.000	0.000	0.000
127	A	35	GLU	-1	-0.765	-0.845	43.621	7.280	7.280	0.000	0.000	0.000	0.000
128	A	36	GLY	0	0.030	0.019	47.102	-0.085	-0.085	0.000	0.000	0.000	0.000
129	A	37	GLN	0	-0.054	-0.034	48.138	-0.275	-0.275	0.000	0.000	0.000	0.000
130	A	38	MET	0	0.036	0.020	51.177	-0.201	-0.201	0.000	0.000	0.000	0.000
131	A	39	PHE	0	-0.003	0.026	49.664	-0.134	-0.134	0.000	0.000	0.000	0.000
132	A	40	ARG	1	0.858	0.939	51.695	-6.087	-6.087	0.000	0.000	0.000	0.000
133	A	41	LYS	1	0.864	0.932	53.555	-5.591	-5.591	0.000	0.000	0.000	0.000
134	A	42	THR	0	-0.068	-0.059	54.490	-0.094	-0.094	0.000	0.000	0.000	0.000
135	A	43	GLY	0	-0.011	0.013	53.643	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	44	ARG	1	0.896	0.940	52.404	-5.920	-5.920	0.000	0.000	0.000	0.000
137	A	45	LEU	0	-0.020	0.000	44.635	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	46	ILE	0	-0.041	-0.021	48.424	0.022	0.022	0.000	0.000	0.000	0.000
139	A	47	SER	0	-0.013	-0.026	42.927	0.021	0.021	0.000	0.000	0.000	0.000
140	A	48	LEU	0	-0.061	-0.038	45.546	-0.138	-0.138	0.000	0.000	0.000	0.000
141	A	49	SER	0	0.005	-0.016	44.664	0.186	0.186	0.000	0.000	0.000	0.000
142	A	50	GLU	-1	-0.751	-0.844	40.695	7.591	7.591	0.000	0.000	0.000	0.000
143	A	51	GLN	0	0.010	-0.007	41.544	0.169	0.169	0.000	0.000	0.000	0.000
144	A	52	ASN	0	0.026	0.012	43.915	-0.161	-0.161	0.000	0.000	0.000	0.000
145	A	53	LEU	0	-0.026	-0.003	44.909	-0.121	-0.121	0.000	0.000	0.000	0.000
146	A	54	VAL	0	-0.016	0.005	41.091	-0.101	-0.101	0.000	0.000	0.000	0.000
147	A	55	ASP	-1	-0.693	-0.805	44.348	6.965	6.965	0.000	0.000	0.000	0.000
148	A	56	CYS	0	-0.096	-0.039	46.997	-0.111	-0.111	0.000	0.000	0.000	0.000
149	A	57	SER	0	-0.046	-0.021	47.438	-0.076	-0.076	0.000	0.000	0.000	0.000
150	A	58	GLY	0	0.025	0.024	48.684	0.015	0.015	0.000	0.000	0.000	0.000
151	A	59	PRO	0	-0.044	-0.031	49.624	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	60	GLU	-1	-0.876	-0.950	51.108	5.917	5.917	0.000	0.000	0.000	0.000
153	A	61	GLY	0	-0.051	-0.017	49.680	0.014	0.014	0.000	0.000	0.000	0.000
154	A	62	ASN	0	-0.021	-0.023	45.417	0.216	0.216	0.000	0.000	0.000	0.000
155	A	63	GLU	-1	-0.897	-0.944	42.909	7.006	7.006	0.000	0.000	0.000	0.000
156	A	64	GLY	0	0.046	0.021	42.304	0.128	0.128	0.000	0.000	0.000	0.000
157	A	66	ASN	0	-0.068	-0.028	37.275	0.352	0.352	0.000	0.000	0.000	0.000
158	A	67	GLY	0	0.021	0.019	39.222	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	68	GLY	0	0.043	0.016	40.243	-0.200	-0.200	0.000	0.000	0.000	0.000
160	A	69	LEU	0	-0.076	-0.037	42.587	0.142	0.142	0.000	0.000	0.000	0.000
161	A	70	MET	0	0.032	0.014	42.321	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	71	ASP	-1	-0.844	-0.904	45.723	6.513	6.513	0.000	0.000	0.000	0.000
163	A	72	TYR	0	-0.022	-0.005	47.535	-0.217	-0.217	0.000	0.000	0.000	0.000
164	A	73	ALA	0	0.032	0.021	46.431	-0.103	-0.103	0.000	0.000	0.000	0.000
165	A	74	PHE	0	-0.032	-0.032	47.236	-0.093	-0.093	0.000	0.000	0.000	0.000
166	A	75	GLN	0	-0.053	-0.035	51.229	-0.116	-0.116	0.000	0.000	0.000	0.000
167	A	76	TYR	0	0.040	0.017	50.989	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	77	VAL	0	0.002	-0.004	51.036	-0.094	-0.094	0.000	0.000	0.000	0.000
169	A	78	GLN	0	-0.126	-0.060	53.800	-0.077	-0.077	0.000	0.000	0.000	0.000
170	A	79	ASP	-1	-0.860	-0.921	56.815	5.467	5.467	0.000	0.000	0.000	0.000
171	A	80	ASN	0	-0.074	-0.031	55.020	-0.111	-0.111	0.000	0.000	0.000	0.000
172	A	81	GLY	0	0.013	0.016	57.281	-0.076	-0.076	0.000	0.000	0.000	0.000
173	A	82	GLY	0	-0.036	-0.030	55.751	-0.062	-0.062	0.000	0.000	0.000	0.000
174	A	83	LEU	0	-0.062	-0.011	47.914	0.040	0.040	0.000	0.000	0.000	0.000
175	A	84	ASP	-1	-0.771	-0.897	50.365	6.059	6.059	0.000	0.000	0.000	0.000
176	A	85	SER	0	-0.041	-0.032	49.097	0.139	0.139	0.000	0.000	0.000	0.000
177	A	86	GLU	-1	-0.808	-0.916	41.020	7.760	7.760	0.000	0.000	0.000	0.000
178	A	87	GLU	-1	-0.985	-0.983	45.508	7.075	7.075	0.000	0.000	0.000	0.000
179	A	88	SER	0	-0.051	-0.019	47.208	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	89	TYR	0	-0.104	-0.074	46.332	-0.158	-0.158	0.000	0.000	0.000	0.000
181	A	90	PRO	0	0.050	0.039	42.821	0.072	0.072	0.000	0.000	0.000	0.000
182	A	91	TYR	0	-0.038	-0.042	35.944	-0.135	-0.135	0.000	0.000	0.000	0.000
183	A	92	GLU	-1	-0.890	-0.953	39.154	7.898	7.898	0.000	0.000	0.000	0.000
184	A	93	ALA	0	-0.102	-0.039	35.224	0.185	0.185	0.000	0.000	0.000	0.000
185	A	94	THR	0	0.038	0.004	36.635	0.199	0.199	0.000	0.000	0.000	0.000
186	A	95	GLU	-1	-0.827	-0.904	39.267	7.607	7.607	0.000	0.000	0.000	0.000
187	A	96	GLU	-1	-0.915	-0.942	42.702	7.081	7.081	0.000	0.000	0.000	0.000
188	A	97	SER	0	-0.044	-0.031	45.411	-0.060	-0.060	0.000	0.000	0.000	0.000
189	A	99	LYS	1	0.768	0.874	46.430	-6.928	-6.928	0.000	0.000	0.000	0.000
190	A	100	TYR	0	0.002	0.005	51.845	-0.066	-0.066	0.000	0.000	0.000	0.000
191	A	101	ASN	0	-0.019	-0.018	53.331	-0.249	-0.249	0.000	0.000	0.000	0.000
192	A	102	PRO	0	0.061	0.018	55.755	0.024	0.024	0.000	0.000	0.000	0.000
193	A	103	LYS	1	0.865	0.935	57.820	-5.365	-5.365	0.000	0.000	0.000	0.000
194	A	104	TYR	0	-0.040	-0.022	53.466	-0.044	-0.044	0.000	0.000	0.000	0.000
195	A	105	SER	0	0.025	0.041	53.829	0.150	0.150	0.000	0.000	0.000	0.000
196	A	106	VAL	0	-0.018	-0.011	52.582	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	107	ALA	0	0.010	-0.015	53.901	0.020	0.020	0.000	0.000	0.000	0.000
198	A	108	ASN	0	-0.058	-0.034	55.888	0.002	0.002	0.000	0.000	0.000	0.000
199	A	109	ASP	-1	-0.955	-0.958	59.118	5.149	5.149	0.000	0.000	0.000	0.000
200	A	110	ALA	0	0.016	0.006	55.126	0.035	0.035	0.000	0.000	0.000	0.000
201	A	111	GLY	0	0.026	-0.001	55.832	-0.123	-0.123	0.000	0.000	0.000	0.000
202	A	112	PHE	0	-0.016	0.008	52.272	0.104	0.104	0.000	0.000	0.000	0.000
203	A	113	VAL	0	-0.079	-0.030	53.059	-0.148	-0.148	0.000	0.000	0.000	0.000
204	A	114	ASP	-1	-0.749	-0.880	51.064	6.300	6.300	0.000	0.000	0.000	0.000
205	A	115	ILE	0	-0.033	-0.026	48.484	-0.137	-0.137	0.000	0.000	0.000	0.000
206	A	116	PRO	0	-0.023	-0.005	50.046	0.083	0.083	0.000	0.000	0.000	0.000
207	A	117	LYS	1	0.938	0.985	46.299	-6.720	-6.720	0.000	0.000	0.000	0.000
208	A	118	GLN	0	-0.015	-0.027	47.746	0.029	0.029	0.000	0.000	0.000	0.000
209	A	119	GLU	-1	-0.696	-0.861	41.805	7.684	7.684	0.000	0.000	0.000	0.000
210	A	120	LYS	1	0.861	0.916	46.153	-6.029	-6.029	0.000	0.000	0.000	0.000
211	A	121	ALA	0	0.006	-0.006	49.177	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	122	LEU	0	0.055	0.033	43.358	-0.077	-0.077	0.000	0.000	0.000	0.000
213	A	123	MET	0	0.027	0.036	46.351	0.069	0.069	0.000	0.000	0.000	0.000
214	A	124	LYS	1	0.776	0.873	47.525	-5.947	-5.947	0.000	0.000	0.000	0.000
215	A	125	ALA	0	0.035	0.038	49.409	-0.085	-0.085	0.000	0.000	0.000	0.000
216	A	126	VAL	0	0.031	0.015	44.656	-0.040	-0.040	0.000	0.000	0.000	0.000
217	A	127	ALA	0	-0.027	-0.013	47.922	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	128	THR	0	-0.061	-0.038	49.895	-0.100	-0.100	0.000	0.000	0.000	0.000
219	A	129	VAL	0	-0.052	-0.022	50.988	-0.130	-0.130	0.000	0.000	0.000	0.000
220	A	130	GLY	0	0.057	0.034	48.588	-0.058	-0.058	0.000	0.000	0.000	0.000
221	A	131	PRO	0	-0.034	-0.035	43.691	0.027	0.027	0.000	0.000	0.000	0.000
222	A	132	ILE	0	-0.067	-0.014	44.393	-0.161	-0.161	0.000	0.000	0.000	0.000
223	A	133	SER	0	0.030	0.025	43.166	0.157	0.157	0.000	0.000	0.000	0.000
224	A	134	VAL	0	-0.032	-0.017	39.535	-0.170	-0.170	0.000	0.000	0.000	0.000
225	A	135	ALA	0	0.027	0.017	39.514	0.122	0.122	0.000	0.000	0.000	0.000
226	A	136	ILE	0	-0.029	-0.022	33.589	-0.073	-0.073	0.000	0.000	0.000	0.000
227	A	137	ASP	-1	-0.767	-0.853	32.645	9.666	9.666	0.000	0.000	0.000	0.000
228	A	138	ALA	0	-0.010	-0.021	30.722	0.192	0.192	0.000	0.000	0.000	0.000
229	A	139	GLY	0	0.025	0.025	28.895	0.427	0.427	0.000	0.000	0.000	0.000
230	A	140	HIS	1	0.824	0.887	26.280	-10.527	-10.527	0.000	0.000	0.000	0.000
231	A	141	GLU	-1	-0.806	-0.920	20.452	13.548	13.548	0.000	0.000	0.000	0.000
232	A	142	SER	0	-0.040	-0.064	22.420	0.304	0.304	0.000	0.000	0.000	0.000
233	A	143	PHE	0	0.010	0.001	23.963	0.028	0.028	0.000	0.000	0.000	0.000
234	A	144	LEU	0	0.025	0.020	22.073	0.023	0.023	0.000	0.000	0.000	0.000
235	A	145	PHE	0	-0.002	-0.015	19.104	0.315	0.315	0.000	0.000	0.000	0.000
236	A	146	TYR	0	0.009	0.002	21.599	0.425	0.425	0.000	0.000	0.000	0.000
237	A	147	LYS	1	0.842	0.933	21.314	-13.157	-13.157	0.000	0.000	0.000	0.000
238	A	148	GLU	-1	-0.896	-0.979	23.802	12.428	12.428	0.000	0.000	0.000	0.000
239	A	149	GLY	0	0.046	0.028	26.248	0.254	0.254	0.000	0.000	0.000	0.000
240	A	150	ILE	0	-0.037	-0.006	28.875	-0.187	-0.187	0.000	0.000	0.000	0.000
241	A	151	TYR	0	-0.001	-0.006	26.803	0.052	0.052	0.000	0.000	0.000	0.000
242	A	152	PHE	0	-0.034	-0.043	29.257	-0.539	-0.539	0.000	0.000	0.000	0.000
243	A	153	GLU	-1	-0.754	-0.848	26.783	11.969	11.969	0.000	0.000	0.000	0.000
244	A	154	PRO	0	-0.067	-0.041	28.579	-0.389	-0.389	0.000	0.000	0.000	0.000
245	A	155	ASP	-1	-0.908	-0.937	28.210	10.427	10.427	0.000	0.000	0.000	0.000
246	A	156	CYS	0	-0.084	-0.023	31.175	0.009	0.009	0.000	0.000	0.000	0.000
247	A	157	SER	0	0.006	-0.015	33.017	-0.293	-0.293	0.000	0.000	0.000	0.000
248	A	158	SER	0	-0.069	-0.073	36.253	0.048	0.048	0.000	0.000	0.000	0.000
249	A	159	GLU	-1	-1.000	-1.015	39.420	7.105	7.105	0.000	0.000	0.000	0.000
250	A	160	ASP	-1	-0.910	-0.920	36.866	7.991	7.991	0.000	0.000	0.000	0.000
251	A	161	MET	0	-0.069	-0.018	36.633	0.175	0.175	0.000	0.000	0.000	0.000
252	A	162	ASP	-1	-0.793	-0.902	32.836	9.226	9.226	0.000	0.000	0.000	0.000
253	A	163	HIS	0	0.054	0.023	32.891	-0.157	-0.157	0.000	0.000	0.000	0.000
254	A	164	GLY	0	0.012	0.009	35.848	-0.160	-0.160	0.000	0.000	0.000	0.000
255	A	165	VAL	0	-0.005	-0.001	34.855	0.155	0.155	0.000	0.000	0.000	0.000
256	A	166	LEU	0	0.018	0.031	38.184	-0.282	-0.282	0.000	0.000	0.000	0.000
257	A	167	VAL	0	-0.006	0.015	39.092	0.218	0.218	0.000	0.000	0.000	0.000
258	A	168	VAL	0	0.020	-0.005	39.097	-0.250	-0.250	0.000	0.000	0.000	0.000
259	A	169	GLY	0	0.030	-0.002	41.662	-0.135	-0.135	0.000	0.000	0.000	0.000
260	A	170	TYR	0	-0.062	-0.055	40.593	0.145	0.145	0.000	0.000	0.000	0.000
261	A	171	GLY	0	0.043	0.023	40.572	-0.156	-0.156	0.000	0.000	0.000	0.000
262	A	172	PHE	0	-0.032	-0.012	39.368	0.001	0.001	0.000	0.000	0.000	0.000
263	A	173	GLU	-1	-0.803	-0.875	33.496	9.397	9.397	0.000	0.000	0.000	0.000
264	A	174	SER	0	0.018	0.000	37.348	-0.078	-0.078	0.000	0.000	0.000	0.000
265	A	175	THR	0	-0.022	-0.006	34.113	-0.099	-0.099	0.000	0.000	0.000	0.000
266	A	176	GLU	-1	-0.815	-0.897	36.949	7.662	7.662	0.000	0.000	0.000	0.000
267	A	177	SER	0	-0.083	-0.026	35.915	0.062	0.062	0.000	0.000	0.000	0.000
268	A	178	ASP	-1	-0.719	-0.834	34.226	9.150	9.150	0.000	0.000	0.000	0.000
269	A	179	GLY	0	0.003	-0.007	36.373	-0.229	-0.229	0.000	0.000	0.000	0.000
270	A	180	ASN	0	-0.073	-0.045	36.216	-0.273	-0.273	0.000	0.000	0.000	0.000
271	A	181	LYS	1	0.855	0.915	37.303	-7.686	-7.686	0.000	0.000	0.000	0.000
272	A	182	TYR	0	-0.011	-0.025	35.779	0.185	0.185	0.000	0.000	0.000	0.000
273	A	183	TRP	0	0.011	-0.015	37.215	-0.381	-0.381	0.000	0.000	0.000	0.000
274	A	184	LEU	0	-0.046	-0.022	36.124	0.307	0.307	0.000	0.000	0.000	0.000
275	A	185	VAL	0	0.005	-0.009	35.027	-0.273	-0.273	0.000	0.000	0.000	0.000
276	A	186	LYS	1	0.855	0.933	34.804	-7.986	-7.986	0.000	0.000	0.000	0.000
277	A	187	ASN	0	0.020	0.013	30.215	-0.436	-0.436	0.000	0.000	0.000	0.000
278	A	188	SER	0	0.018	0.006	33.653	-0.148	-0.148	0.000	0.000	0.000	0.000
279	A	189	TRP	0	-0.029	-0.012	27.553	0.230	0.230	0.000	0.000	0.000	0.000
280	A	190	GLY	0	0.024	0.011	28.701	0.399	0.399	0.000	0.000	0.000	0.000
281	A	191	GLU	-1	-0.949	-0.993	29.734	9.888	9.888	0.000	0.000	0.000	0.000
282	A	192	GLU	-1	-0.939	-0.963	24.272	12.678	12.678	0.000	0.000	0.000	0.000
283	A	193	TRP	0	-0.079	-0.017	24.262	0.339	0.339	0.000	0.000	0.000	0.000
284	A	194	GLY	0	0.013	0.012	25.114	-0.475	-0.475	0.000	0.000	0.000	0.000
285	A	195	MET	0	-0.058	-0.025	26.379	0.237	0.237	0.000	0.000	0.000	0.000
286	A	196	GLY	0	0.043	0.027	28.199	-0.446	-0.446	0.000	0.000	0.000	0.000
287	A	197	GLY	0	0.055	0.033	29.263	-0.367	-0.367	0.000	0.000	0.000	0.000
288	A	198	TYR	0	-0.070	-0.046	30.885	-0.482	-0.482	0.000	0.000	0.000	0.000
289	A	199	VAL	0	0.022	0.008	30.046	0.396	0.396	0.000	0.000	0.000	0.000
290	A	200	LYS	1	0.804	0.916	31.475	-9.852	-9.852	0.000	0.000	0.000	0.000
291	A	201	MET	0	0.013	0.012	32.229	0.248	0.248	0.000	0.000	0.000	0.000
292	A	202	ALA	0	0.005	0.005	34.030	-0.314	-0.314	0.000	0.000	0.000	0.000
293	A	203	LYS	1	0.770	0.888	35.777	-7.518	-7.518	0.000	0.000	0.000	0.000
294	A	204	ASP	-1	-0.857	-0.918	39.543	7.367	7.367	0.000	0.000	0.000	0.000
295	A	205	ARG	1	0.801	0.874	34.829	-8.949	-8.949	0.000	0.000	0.000	0.000
296	A	206	ARG	1	0.908	0.944	38.595	-7.845	-7.845	0.000	0.000	0.000	0.000
297	A	207	ASN	0	0.062	0.032	40.975	0.120	0.120	0.000	0.000	0.000	0.000
298	A	208	HIS	0	0.054	0.049	33.318	0.245	0.245	0.000	0.000	0.000	0.000
299	A	210	GLY	0	0.096	0.049	36.163	-0.032	-0.032	0.000	0.000	0.000	0.000
300	A	211	ILE	0	-0.018	0.009	37.856	-0.189	-0.189	0.000	0.000	0.000	0.000
301	A	212	ALA	0	-0.004	-0.017	40.165	-0.140	-0.140	0.000	0.000	0.000	0.000
302	A	213	SER	0	-0.043	-0.033	42.580	-0.278	-0.278	0.000	0.000	0.000	0.000
303	A	214	ALA	0	-0.050	-0.031	43.596	-0.181	-0.181	0.000	0.000	0.000	0.000
304	A	215	ALA	0	0.039	0.042	44.782	0.081	0.081	0.000	0.000	0.000	0.000
305	A	216	SER	0	-0.010	-0.027	46.049	-0.128	-0.128	0.000	0.000	0.000	0.000
306	A	217	TYR	0	0.010	0.005	47.546	0.115	0.115	0.000	0.000	0.000	0.000
307	A	218	PRO	0	0.067	0.048	49.235	-0.136	-0.136	0.000	0.000	0.000	0.000
308	A	219	THR	0	-0.068	-0.044	52.324	-0.044	-0.044	0.000	0.000	0.000	0.000
309	A	220	VAL	0	0.091	0.062	54.219	-0.058	-0.058	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)