FMO DATABASE

FMODB ID: 76GYK

Calculation Name: 1CJL-A-Xray372

Preferred Name: Cathepsin L

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4741963.001892
FMO2-HF: Nuclear repulsion	4614755.515073
FMO2-HF: Total energy	-127207.486819
FMO2-MP2: Total energy	-127568.072192

3D Structure Molmil

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.
-2.431	7.56	9.045	-8.41	-10.625	0.094

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 : -0.810 / q_NPA : -0.927

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	-0.003	0.016	2.397	-29.953	-22.664	3.482	-5.280	-5.490	0.060
4	A	8	LEU	0	0.040	0.018	1.931	-21.384	-19.024	5.563	-3.033	-4.890	0.034
5	A	9	GLU	-1	-0.851	-0.912	3.741	22.260	22.602	0.000	-0.097	-0.245	0.000
6	A	10	ALA	0	-0.015	-0.004	5.611	-5.681	-5.681	0.000	0.000	0.000	0.000
7	A	11	GLN	0	-0.032	-0.029	6.612	-0.918	-0.918	0.000	0.000	0.000	0.000
8	A	12	TRP	0	0.033	0.026	7.988	-3.309	-3.309	0.000	0.000	0.000	0.000
9	A	13	THR	0	-0.045	-0.029	9.640	-3.274	-3.274	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.903	0.940	11.556	-26.029	-26.029	0.000	0.000	0.000	0.000
11	A	15	TRP	0	-0.029	0.010	12.704	-1.298	-1.298	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.905	0.937	12.562	-21.578	-21.578	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.019	-0.001	15.751	-1.146	-1.146	0.000	0.000	0.000	0.000
14	A	18	MET	0	-0.037	-0.011	17.143	-0.774	-0.774	0.000	0.000	0.000	0.000
15	A	19	HIS	0	-0.037	-0.015	17.404	-1.399	-1.399	0.000	0.000	0.000	0.000
16	A	20	ASN	0	-0.062	-0.034	20.387	-0.419	-0.419	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.814	0.918	17.756	-15.014	-15.014	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.021	-0.018	18.939	0.502	0.502	0.000	0.000	0.000	0.000
19	A	23	TYR	0	-0.012	-0.006	15.537	0.000	0.000	0.000	0.000	0.000	0.000
20	A	24	GLY	0	0.021	0.015	19.897	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	25	MET	0	-0.002	-0.033	18.581	0.462	0.462	0.000	0.000	0.000	0.000
22	A	26	ASN	0	-0.045	-0.025	17.853	0.428	0.428	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.814	-0.906	18.525	13.603	13.603	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.789	-0.885	13.066	19.949	19.949	0.000	0.000	0.000	0.000
25	A	29	GLY	0	-0.018	-0.007	13.636	1.043	1.043	0.000	0.000	0.000	0.000
26	A	30	TRP	0	0.018	0.008	13.734	1.081	1.081	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.763	0.860	15.800	-13.554	-13.554	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.848	0.926	5.154	-30.537	-30.537	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.013	0.014	11.310	1.239	1.239	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.044	-0.012	12.692	0.376	0.376	0.000	0.000	0.000	0.000
31	A	35	TRP	0	0.038	0.005	8.007	0.981	0.981	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.900	-0.962	6.634	32.067	32.067	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.921	0.970	10.561	-15.283	-15.283	0.000	0.000	0.000	0.000
34	A	38	ASN	0	0.018	-0.005	13.502	-0.627	-0.627	0.000	0.000	0.000	0.000
35	A	39	MET	0	0.013	0.006	10.165	-1.287	-1.287	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.972	0.999	11.052	-21.498	-21.498	0.000	0.000	0.000	0.000
37	A	41	MET	0	-0.018	-0.010	12.246	-0.711	-0.711	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.002	0.011	14.761	-0.770	-0.770	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.988	-0.983	9.199	31.277	31.277	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.033	-0.030	13.890	-0.827	-0.827	0.000	0.000	0.000	0.000
41	A	45	HIS	0	0.002	0.006	16.161	-0.771	-0.771	0.000	0.000	0.000	0.000
42	A	46	ASN	0	0.034	-0.014	16.259	-1.709	-1.709	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.061	-0.015	16.197	0.467	0.467	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.843	-0.922	18.159	13.679	13.679	0.000	0.000	0.000	0.000
45	A	49	TYR	0	-0.019	-0.006	21.047	-0.852	-0.852	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.882	0.959	15.671	-19.042	-19.042	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.920	-0.953	20.841	14.480	14.480	0.000	0.000	0.000	0.000
48	A	52	GLY	0	-0.018	-0.006	24.015	-0.539	-0.539	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.817	0.904	23.945	-13.409	-13.409	0.000	0.000	0.000	0.000
50	A	54	HIS	1	0.809	0.893	22.768	-13.332	-13.332	0.000	0.000	0.000	0.000
51	A	55	SER	0	0.025	0.004	26.537	0.060	0.060	0.000	0.000	0.000	0.000
52	A	56	PHE	0	-0.022	-0.010	24.417	-0.185	-0.185	0.000	0.000	0.000	0.000
53	A	57	THR	0	0.031	0.031	20.908	0.385	0.385	0.000	0.000	0.000	0.000
54	A	58	MET	0	0.000	0.009	19.194	-0.312	-0.312	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.040	-0.033	17.291	0.799	0.799	0.000	0.000	0.000	0.000
56	A	60	MET	0	0.005	0.042	14.005	-1.073	-1.073	0.000	0.000	0.000	0.000
57	A	61	ASN	0	0.033	0.002	16.946	-0.123	-0.123	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.073	0.017	18.775	0.621	0.621	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.014	-0.002	20.973	-0.094	-0.094	0.000	0.000	0.000	0.000
60	A	64	GLY	0	-0.001	-0.015	16.775	0.046	0.046	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.771	-0.881	16.523	15.790	15.790	0.000	0.000	0.000	0.000
62	A	66	MET	0	-0.008	0.022	17.609	-0.403	-0.403	0.000	0.000	0.000	0.000
63	A	67	THR	0	0.001	0.001	20.652	0.191	0.191	0.000	0.000	0.000	0.000
64	A	68	SER	0	0.027	-0.005	22.491	-0.214	-0.214	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.956	-0.990	25.226	11.133	11.133	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.719	-0.848	23.337	12.215	12.215	0.000	0.000	0.000	0.000
67	A	71	PHE	0	0.013	0.008	25.573	-0.224	-0.224	0.000	0.000	0.000	0.000
68	A	72	ARG	1	0.872	0.921	27.325	-10.459	-10.459	0.000	0.000	0.000	0.000
69	A	73	GLN	0	-0.051	-0.014	30.074	-0.225	-0.225	0.000	0.000	0.000	0.000
70	A	74	VAL	0	0.017	0.019	28.482	-0.260	-0.260	0.000	0.000	0.000	0.000
71	A	75	MET	0	-0.027	0.010	26.035	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	76	ASN	0	-0.005	0.007	30.437	0.005	0.005	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.051	0.008	33.452	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.072	-0.021	37.042	-0.291	-0.291	0.000	0.000	0.000	0.000
75	A	79	GLN	0	0.013	0.021	39.126	0.002	0.002	0.000	0.000	0.000	0.000
76	A	80	ASN	0	-0.012	-0.004	41.321	-0.132	-0.132	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.967	0.980	42.475	-6.432	-6.432	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.907	0.953	40.306	-7.695	-7.695	0.000	0.000	0.000	0.000
79	A	83	PRO	0	-0.059	-0.030	46.641	-0.064	-0.064	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.926	0.965	48.163	-6.438	-6.438	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.953	0.977	52.386	-5.704	-5.704	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.074	0.051	54.175	-0.094	-0.094	0.000	0.000	0.000	0.000
83	A	87	LYS	1	0.851	0.919	55.391	-5.637	-5.637	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.024	0.011	55.926	0.100	0.100	0.000	0.000	0.000	0.000
85	A	89	PHE	0	0.016	0.015	53.220	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	90	GLN	0	-0.020	-0.017	55.969	0.014	0.014	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.766	-0.890	53.798	6.037	6.037	0.000	0.000	0.000	0.000
88	A	92	PRO	0	0.014	0.021	55.364	-0.098	-0.098	0.000	0.000	0.000	0.000
89	A	93	LEU	0	0.005	-0.021	57.151	0.092	0.092	0.000	0.000	0.000	0.000
90	A	94	PHE	0	-0.016	-0.010	58.747	0.033	0.033	0.000	0.000	0.000	0.000
91	A	95	TYR	0	0.011	0.020	52.965	0.000	0.000	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.937	-0.968	54.120	5.920	5.920	0.000	0.000	0.000	0.000
93	A	1	ALA	0	-0.023	-0.015	50.302	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	2	PRO	0	0.014	0.014	49.160	0.012	0.012	0.000	0.000	0.000	0.000
95	A	3	ARG	1	0.974	0.974	45.636	-6.867	-6.867	0.000	0.000	0.000	0.000
96	A	4	SER	0	-0.007	-0.006	43.351	0.157	0.157	0.000	0.000	0.000	0.000
97	A	5	VAL	0	-0.046	-0.013	43.976	-0.187	-0.187	0.000	0.000	0.000	0.000
98	A	6	ASP	-1	-0.716	-0.857	40.471	8.201	8.201	0.000	0.000	0.000	0.000
99	A	7	TRP	0	-0.036	-0.019	43.246	-0.109	-0.109	0.000	0.000	0.000	0.000
100	A	8	ARG	1	0.858	0.928	35.576	-8.696	-8.696	0.000	0.000	0.000	0.000
101	A	9	GLU	-1	-0.950	-0.963	42.401	7.491	7.491	0.000	0.000	0.000	0.000
102	A	10	LYS	1	0.830	0.919	44.475	-6.792	-6.792	0.000	0.000	0.000	0.000
103	A	11	GLY	0	0.011	0.012	45.690	-0.144	-0.144	0.000	0.000	0.000	0.000
104	A	12	TYR	0	-0.014	-0.016	46.167	-0.091	-0.091	0.000	0.000	0.000	0.000
105	A	13	VAL	0	-0.030	-0.018	40.274	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	14	THR	0	-0.006	-0.001	41.927	0.099	0.099	0.000	0.000	0.000	0.000
107	A	15	PRO	0	0.021	-0.009	37.662	0.124	0.124	0.000	0.000	0.000	0.000
108	A	16	VAL	0	-0.029	-0.004	32.534	-0.168	-0.168	0.000	0.000	0.000	0.000
109	A	17	LYS	1	0.901	0.980	35.439	-7.650	-7.650	0.000	0.000	0.000	0.000
110	A	18	ASN	0	-0.003	-0.032	29.202	0.196	0.196	0.000	0.000	0.000	0.000
111	A	19	GLN	0	0.031	0.023	32.680	-0.201	-0.201	0.000	0.000	0.000	0.000
112	A	20	GLY	0	0.031	0.022	30.905	-0.160	-0.160	0.000	0.000	0.000	0.000
113	A	21	GLN	0	-0.031	-0.022	27.118	0.141	0.141	0.000	0.000	0.000	0.000
114	A	22	CYS	0	-0.008	0.000	31.576	-0.185	-0.185	0.000	0.000	0.000	0.000
115	A	23	GLY	0	0.055	0.057	34.477	0.118	0.118	0.000	0.000	0.000	0.000
116	A	24	SER	0	0.015	-0.023	35.250	-0.201	-0.201	0.000	0.000	0.000	0.000
117	A	25	SER	0	0.020	0.021	35.394	-0.269	-0.269	0.000	0.000	0.000	0.000
118	A	26	TRP	0	-0.028	-0.015	37.349	-0.174	-0.174	0.000	0.000	0.000	0.000
119	A	27	ALA	0	0.027	0.011	40.714	-0.190	-0.190	0.000	0.000	0.000	0.000
120	A	28	PHE	0	0.031	0.009	37.738	-0.092	-0.092	0.000	0.000	0.000	0.000
121	A	29	SER	0	-0.068	-0.053	40.059	-0.144	-0.144	0.000	0.000	0.000	0.000
122	A	30	ALA	0	-0.007	-0.003	41.364	-0.143	-0.143	0.000	0.000	0.000	0.000
123	A	31	THR	0	-0.001	-0.024	42.636	-0.157	-0.157	0.000	0.000	0.000	0.000
124	A	32	GLY	0	0.037	0.033	42.644	-0.091	-0.091	0.000	0.000	0.000	0.000
125	A	33	ALA	0	-0.012	-0.014	43.524	-0.110	-0.110	0.000	0.000	0.000	0.000
126	A	34	LEU	0	-0.018	-0.020	46.366	-0.173	-0.173	0.000	0.000	0.000	0.000
127	A	35	GLU	-1	-0.792	-0.885	43.789	7.256	7.256	0.000	0.000	0.000	0.000
128	A	36	GLY	0	0.029	0.018	47.148	-0.087	-0.087	0.000	0.000	0.000	0.000
129	A	37	GLN	0	-0.043	-0.024	48.194	-0.270	-0.270	0.000	0.000	0.000	0.000
130	A	38	MET	0	0.020	0.015	51.241	-0.201	-0.201	0.000	0.000	0.000	0.000
131	A	39	PHE	0	-0.008	0.019	49.718	-0.134	-0.134	0.000	0.000	0.000	0.000
132	A	40	ARG	1	0.879	0.946	51.773	-6.046	-6.046	0.000	0.000	0.000	0.000
133	A	41	LYS	1	0.871	0.939	53.616	-5.623	-5.623	0.000	0.000	0.000	0.000
134	A	42	THR	0	-0.066	-0.048	54.443	-0.097	-0.097	0.000	0.000	0.000	0.000
135	A	43	GLY	0	-0.008	0.012	53.733	-0.061	-0.061	0.000	0.000	0.000	0.000
136	A	44	ARG	1	0.906	0.946	52.536	-5.896	-5.896	0.000	0.000	0.000	0.000
137	A	45	LEU	0	-0.022	-0.002	44.627	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	46	ILE	0	-0.024	-0.013	48.563	0.024	0.024	0.000	0.000	0.000	0.000
139	A	47	SER	0	-0.026	-0.008	43.075	0.026	0.026	0.000	0.000	0.000	0.000
140	A	48	LEU	0	-0.049	-0.034	45.603	-0.138	-0.138	0.000	0.000	0.000	0.000
141	A	49	SER	0	-0.001	-0.015	44.555	0.181	0.181	0.000	0.000	0.000	0.000
142	A	50	GLU	-1	-0.797	-0.899	40.481	7.594	7.594	0.000	0.000	0.000	0.000
143	A	51	GLN	0	0.011	-0.004	41.321	0.179	0.179	0.000	0.000	0.000	0.000
144	A	52	ASN	0	0.038	0.016	43.830	-0.164	-0.164	0.000	0.000	0.000	0.000
145	A	53	LEU	0	-0.024	-0.003	44.968	-0.117	-0.117	0.000	0.000	0.000	0.000
146	A	54	VAL	0	-0.028	0.006	41.073	-0.099	-0.099	0.000	0.000	0.000	0.000
147	A	55	ASP	-1	-0.716	-0.837	44.277	6.963	6.963	0.000	0.000	0.000	0.000
148	A	56	CYS	0	-0.105	-0.048	46.931	-0.119	-0.119	0.000	0.000	0.000	0.000
149	A	57	SER	0	-0.048	-0.030	47.363	-0.077	-0.077	0.000	0.000	0.000	0.000
150	A	58	GLY	0	0.025	0.021	48.631	0.015	0.015	0.000	0.000	0.000	0.000
151	A	59	PRO	0	-0.038	-0.033	49.569	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	60	GLU	-1	-0.870	-0.947	50.955	5.924	5.924	0.000	0.000	0.000	0.000
153	A	61	GLY	0	-0.057	-0.017	49.629	0.015	0.015	0.000	0.000	0.000	0.000
154	A	62	ASN	0	-0.022	-0.007	45.352	0.243	0.243	0.000	0.000	0.000	0.000
155	A	63	GLU	-1	-0.952	-0.983	42.840	7.018	7.018	0.000	0.000	0.000	0.000
156	A	64	GLY	0	0.065	0.030	42.257	0.127	0.127	0.000	0.000	0.000	0.000
157	A	66	ASN	0	-0.051	-0.016	37.225	0.404	0.404	0.000	0.000	0.000	0.000
158	A	67	GLY	0	0.027	0.021	39.180	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	68	GLY	0	0.040	0.000	40.190	-0.206	-0.206	0.000	0.000	0.000	0.000
160	A	69	LEU	0	-0.084	-0.050	42.524	0.144	0.144	0.000	0.000	0.000	0.000
161	A	70	MET	0	0.027	0.016	41.877	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	71	ASP	-1	-0.816	-0.909	45.640	6.384	6.384	0.000	0.000	0.000	0.000
163	A	72	TYR	0	-0.038	-0.015	47.101	-0.208	-0.208	0.000	0.000	0.000	0.000
164	A	73	ALA	0	0.027	0.016	46.352	-0.101	-0.101	0.000	0.000	0.000	0.000
165	A	74	PHE	0	-0.020	-0.029	47.192	-0.088	-0.088	0.000	0.000	0.000	0.000
166	A	75	GLN	0	-0.066	-0.026	51.141	-0.093	-0.093	0.000	0.000	0.000	0.000
167	A	76	TYR	0	0.063	0.028	50.836	-0.057	-0.057	0.000	0.000	0.000	0.000
168	A	77	VAL	0	-0.010	-0.010	50.959	-0.094	-0.094	0.000	0.000	0.000	0.000
169	A	78	GLN	0	-0.113	-0.057	53.711	-0.072	-0.072	0.000	0.000	0.000	0.000
170	A	79	ASP	-1	-0.894	-0.948	56.624	5.476	5.476	0.000	0.000	0.000	0.000
171	A	80	ASN	0	-0.094	-0.044	54.618	-0.143	-0.143	0.000	0.000	0.000	0.000
172	A	81	GLY	0	-0.001	0.010	57.198	-0.078	-0.078	0.000	0.000	0.000	0.000
173	A	82	GLY	0	-0.048	-0.042	55.670	-0.059	-0.059	0.000	0.000	0.000	0.000
174	A	83	LEU	0	-0.070	-0.014	47.927	0.044	0.044	0.000	0.000	0.000	0.000
175	A	84	ASP	-1	-0.776	-0.902	50.226	6.056	6.056	0.000	0.000	0.000	0.000
176	A	85	SER	0	-0.036	-0.028	49.008	0.117	0.117	0.000	0.000	0.000	0.000
177	A	86	GLU	-1	-0.873	-0.973	41.005	7.750	7.750	0.000	0.000	0.000	0.000
178	A	87	GLU	-1	-0.995	-0.988	45.400	7.014	7.014	0.000	0.000	0.000	0.000
179	A	88	SER	0	-0.035	-0.017	47.124	-0.041	-0.041	0.000	0.000	0.000	0.000
180	A	89	TYR	0	-0.118	-0.052	46.331	-0.160	-0.160	0.000	0.000	0.000	0.000
181	A	90	PRO	0	0.061	0.039	42.858	0.080	0.080	0.000	0.000	0.000	0.000
182	A	91	TYR	0	-0.029	-0.030	35.848	-0.135	-0.135	0.000	0.000	0.000	0.000
183	A	92	GLU	-1	-0.915	-0.966	39.096	7.856	7.856	0.000	0.000	0.000	0.000
184	A	93	ALA	0	-0.096	-0.036	35.139	0.188	0.188	0.000	0.000	0.000	0.000
185	A	94	THR	0	0.038	0.007	36.571	0.199	0.199	0.000	0.000	0.000	0.000
186	A	95	GLU	-1	-0.891	-0.946	39.207	7.530	7.530	0.000	0.000	0.000	0.000
187	A	96	GLU	-1	-0.949	-0.972	42.647	7.197	7.197	0.000	0.000	0.000	0.000
188	A	97	SER	0	-0.051	-0.035	45.354	-0.061	-0.061	0.000	0.000	0.000	0.000
189	A	99	LYS	1	0.851	0.923	46.494	-6.842	-6.842	0.000	0.000	0.000	0.000
190	A	100	TYR	0	0.012	0.010	51.768	-0.061	-0.061	0.000	0.000	0.000	0.000
191	A	101	ASN	0	-0.005	-0.018	53.247	-0.242	-0.242	0.000	0.000	0.000	0.000
192	A	102	PRO	0	0.061	0.025	55.659	0.026	0.026	0.000	0.000	0.000	0.000
193	A	103	LYS	1	0.836	0.925	57.657	-5.379	-5.379	0.000	0.000	0.000	0.000
194	A	104	TYR	0	-0.046	-0.023	53.363	-0.052	-0.052	0.000	0.000	0.000	0.000
195	A	105	SER	0	0.035	0.050	53.721	0.157	0.157	0.000	0.000	0.000	0.000
196	A	106	VAL	0	-0.009	-0.010	52.947	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	107	ALA	0	-0.005	-0.020	53.828	0.020	0.020	0.000	0.000	0.000	0.000
198	A	108	ASN	0	-0.012	-0.013	55.832	0.052	0.052	0.000	0.000	0.000	0.000
199	A	109	ASP	-1	-0.956	-0.957	59.014	5.131	5.131	0.000	0.000	0.000	0.000
200	A	110	ALA	0	0.004	-0.004	55.019	0.036	0.036	0.000	0.000	0.000	0.000
201	A	111	GLY	0	0.022	0.000	55.729	-0.118	-0.118	0.000	0.000	0.000	0.000
202	A	112	PHE	0	-0.023	0.009	52.142	0.094	0.094	0.000	0.000	0.000	0.000
203	A	113	VAL	0	-0.072	-0.031	53.023	-0.147	-0.147	0.000	0.000	0.000	0.000
204	A	114	ASP	-1	-0.770	-0.886	50.884	6.388	6.388	0.000	0.000	0.000	0.000
205	A	115	ILE	0	-0.061	-0.043	48.486	-0.138	-0.138	0.000	0.000	0.000	0.000
206	A	116	PRO	0	-0.041	-0.019	50.114	0.076	0.076	0.000	0.000	0.000	0.000
207	A	117	LYS	1	0.942	0.997	46.734	-6.709	-6.709	0.000	0.000	0.000	0.000
208	A	118	GLN	0	-0.014	-0.023	47.766	0.013	0.013	0.000	0.000	0.000	0.000
209	A	119	GLU	-1	-0.696	-0.863	41.703	7.720	7.720	0.000	0.000	0.000	0.000
210	A	120	LYS	1	0.892	0.957	46.073	-6.077	-6.077	0.000	0.000	0.000	0.000
211	A	121	ALA	0	-0.002	-0.008	49.101	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	122	LEU	0	0.059	0.036	43.212	-0.077	-0.077	0.000	0.000	0.000	0.000
213	A	123	MET	0	0.036	0.032	46.400	0.054	0.054	0.000	0.000	0.000	0.000
214	A	124	LYS	1	0.735	0.862	47.482	-5.988	-5.988	0.000	0.000	0.000	0.000
215	A	125	ALA	0	0.037	0.043	49.371	-0.086	-0.086	0.000	0.000	0.000	0.000
216	A	126	VAL	0	0.030	0.018	44.689	-0.042	-0.042	0.000	0.000	0.000	0.000
217	A	127	ALA	0	-0.028	-0.020	47.911	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	128	THR	0	-0.075	-0.048	49.890	-0.099	-0.099	0.000	0.000	0.000	0.000
219	A	129	VAL	0	-0.055	-0.013	50.849	-0.128	-0.128	0.000	0.000	0.000	0.000
220	A	130	GLY	0	0.050	0.015	48.628	-0.060	-0.060	0.000	0.000	0.000	0.000
221	A	131	PRO	0	-0.041	-0.036	43.807	0.030	0.030	0.000	0.000	0.000	0.000
222	A	132	ILE	0	-0.056	-0.009	44.399	-0.160	-0.160	0.000	0.000	0.000	0.000
223	A	133	SER	0	0.022	0.020	43.170	0.156	0.156	0.000	0.000	0.000	0.000
224	A	134	VAL	0	-0.015	-0.007	39.589	-0.166	-0.166	0.000	0.000	0.000	0.000
225	A	135	ALA	0	0.020	0.010	39.445	0.119	0.119	0.000	0.000	0.000	0.000
226	A	136	ILE	0	-0.035	-0.021	33.474	-0.078	-0.078	0.000	0.000	0.000	0.000
227	A	137	ASP	-1	-0.760	-0.868	32.958	9.635	9.635	0.000	0.000	0.000	0.000
228	A	138	ALA	0	-0.012	-0.019	30.558	0.196	0.196	0.000	0.000	0.000	0.000
229	A	139	GLY	0	0.024	0.027	28.844	0.430	0.430	0.000	0.000	0.000	0.000
230	A	140	HIS	1	0.837	0.905	26.219	-10.623	-10.623	0.000	0.000	0.000	0.000
231	A	141	GLU	-1	-0.856	-0.944	20.781	13.380	13.380	0.000	0.000	0.000	0.000
232	A	142	SER	0	-0.044	-0.041	22.489	0.284	0.284	0.000	0.000	0.000	0.000
233	A	143	PHE	0	0.002	0.000	24.016	0.023	0.023	0.000	0.000	0.000	0.000
234	A	144	LEU	0	0.042	0.026	21.806	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	145	PHE	0	-0.009	-0.013	18.975	0.282	0.282	0.000	0.000	0.000	0.000
236	A	146	TYR	0	0.003	0.004	21.578	0.430	0.430	0.000	0.000	0.000	0.000
237	A	147	LYS	1	0.915	0.972	21.305	-13.992	-13.992	0.000	0.000	0.000	0.000
238	A	148	GLU	-1	-0.916	-0.980	23.810	12.255	12.255	0.000	0.000	0.000	0.000
239	A	149	GLY	0	0.049	0.031	26.220	0.263	0.263	0.000	0.000	0.000	0.000
240	A	150	ILE	0	-0.024	-0.007	28.845	-0.190	-0.190	0.000	0.000	0.000	0.000
241	A	151	TYR	0	0.001	-0.018	26.863	0.056	0.056	0.000	0.000	0.000	0.000
242	A	152	PHE	0	-0.022	-0.045	29.157	-0.549	-0.549	0.000	0.000	0.000	0.000
243	A	153	GLU	-1	-0.750	-0.858	26.829	12.063	12.063	0.000	0.000	0.000	0.000
244	A	154	PRO	0	-0.081	-0.049	28.562	-0.421	-0.421	0.000	0.000	0.000	0.000
245	A	155	ASP	-1	-0.904	-0.940	28.055	10.597	10.597	0.000	0.000	0.000	0.000
246	A	156	CYS	0	-0.102	-0.032	31.196	0.009	0.009	0.000	0.000	0.000	0.000
247	A	157	SER	0	0.037	0.024	33.054	-0.308	-0.308	0.000	0.000	0.000	0.000
248	A	158	SER	0	-0.057	-0.056	36.294	0.044	0.044	0.000	0.000	0.000	0.000
249	A	159	GLU	-1	-1.007	-1.024	39.441	7.257	7.257	0.000	0.000	0.000	0.000
250	A	160	ASP	-1	-0.943	-0.954	37.029	7.956	7.956	0.000	0.000	0.000	0.000
251	A	161	MET	0	-0.075	-0.019	36.580	0.183	0.183	0.000	0.000	0.000	0.000
252	A	162	ASP	-1	-0.798	-0.909	32.717	9.252	9.252	0.000	0.000	0.000	0.000
253	A	163	HIS	0	0.039	0.002	32.911	-0.129	-0.129	0.000	0.000	0.000	0.000
254	A	164	GLY	0	0.005	0.006	35.772	-0.161	-0.161	0.000	0.000	0.000	0.000
255	A	165	VAL	0	0.025	0.011	34.914	0.152	0.152	0.000	0.000	0.000	0.000
256	A	166	LEU	0	0.000	0.026	38.162	-0.283	-0.283	0.000	0.000	0.000	0.000
257	A	167	VAL	0	-0.007	0.017	39.101	0.222	0.222	0.000	0.000	0.000	0.000
258	A	168	VAL	0	0.014	-0.006	39.138	-0.251	-0.251	0.000	0.000	0.000	0.000
259	A	169	GLY	0	0.029	-0.003	41.661	-0.136	-0.136	0.000	0.000	0.000	0.000
260	A	170	TYR	0	-0.070	-0.042	40.580	0.135	0.135	0.000	0.000	0.000	0.000
261	A	171	GLY	0	0.034	0.017	40.527	-0.163	-0.163	0.000	0.000	0.000	0.000
262	A	172	PHE	0	-0.029	-0.009	39.335	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	173	GLU	-1	-0.851	-0.920	33.266	9.519	9.519	0.000	0.000	0.000	0.000
264	A	174	SER	0	-0.015	-0.019	37.314	-0.093	-0.093	0.000	0.000	0.000	0.000
265	A	175	THR	0	-0.037	-0.014	34.189	-0.088	-0.088	0.000	0.000	0.000	0.000
266	A	176	GLU	-1	-0.901	-0.951	36.875	7.789	7.789	0.000	0.000	0.000	0.000
267	A	177	SER	0	-0.076	-0.031	34.569	0.017	0.017	0.000	0.000	0.000	0.000
268	A	178	ASP	-1	-0.805	-0.898	33.957	9.213	9.213	0.000	0.000	0.000	0.000
269	A	179	GLY	0	-0.019	-0.019	36.089	-0.248	-0.248	0.000	0.000	0.000	0.000
270	A	180	ASN	0	-0.033	-0.012	36.140	-0.275	-0.275	0.000	0.000	0.000	0.000
271	A	181	LYS	1	0.898	0.945	37.226	-7.723	-7.723	0.000	0.000	0.000	0.000
272	A	182	TYR	0	-0.020	-0.021	35.760	0.182	0.182	0.000	0.000	0.000	0.000
273	A	183	TRP	0	-0.005	-0.022	37.180	-0.382	-0.382	0.000	0.000	0.000	0.000
274	A	184	LEU	0	-0.029	-0.019	35.979	0.307	0.307	0.000	0.000	0.000	0.000
275	A	185	VAL	0	-0.009	-0.012	34.988	-0.278	-0.278	0.000	0.000	0.000	0.000
276	A	186	LYS	1	0.899	0.966	34.820	-7.958	-7.958	0.000	0.000	0.000	0.000
277	A	187	ASN	0	0.038	0.030	30.327	-0.451	-0.451	0.000	0.000	0.000	0.000
278	A	188	SER	0	0.021	0.004	33.584	-0.131	-0.131	0.000	0.000	0.000	0.000
279	A	189	TRP	0	-0.028	-0.010	27.390	0.204	0.204	0.000	0.000	0.000	0.000
280	A	190	GLY	0	0.024	0.009	28.676	0.387	0.387	0.000	0.000	0.000	0.000
281	A	191	GLU	-1	-0.956	-0.996	29.814	9.983	9.983	0.000	0.000	0.000	0.000
282	A	192	GLU	-1	-0.936	-0.965	24.398	12.427	12.427	0.000	0.000	0.000	0.000
283	A	193	TRP	0	-0.089	-0.028	24.346	0.375	0.375	0.000	0.000	0.000	0.000
284	A	194	GLY	0	-0.008	-0.001	25.159	-0.473	-0.473	0.000	0.000	0.000	0.000
285	A	195	MET	0	-0.083	-0.040	26.439	0.147	0.147	0.000	0.000	0.000	0.000
286	A	196	GLY	0	0.034	0.023	28.275	-0.452	-0.452	0.000	0.000	0.000	0.000
287	A	197	GLY	0	0.050	0.029	29.321	-0.377	-0.377	0.000	0.000	0.000	0.000
288	A	198	TYR	0	-0.070	-0.046	30.949	-0.502	-0.502	0.000	0.000	0.000	0.000
289	A	199	VAL	0	0.018	0.008	30.074	0.394	0.394	0.000	0.000	0.000	0.000
290	A	200	LYS	1	0.868	0.960	31.457	-10.036	-10.036	0.000	0.000	0.000	0.000
291	A	201	MET	0	0.026	0.014	32.186	0.265	0.265	0.000	0.000	0.000	0.000
292	A	202	ALA	0	0.000	0.003	33.949	-0.316	-0.316	0.000	0.000	0.000	0.000
293	A	203	LYS	1	0.822	0.930	35.695	-7.548	-7.548	0.000	0.000	0.000	0.000
294	A	204	ASP	-1	-0.908	-0.965	39.465	7.338	7.338	0.000	0.000	0.000	0.000
295	A	205	ARG	1	0.873	0.945	34.236	-9.021	-9.021	0.000	0.000	0.000	0.000
296	A	206	ARG	1	0.908	0.941	38.463	-7.919	-7.919	0.000	0.000	0.000	0.000
297	A	207	ASN	0	0.061	0.030	41.003	0.119	0.119	0.000	0.000	0.000	0.000
298	A	208	HIS	0	0.038	0.034	33.105	0.236	0.236	0.000	0.000	0.000	0.000
299	A	210	GLY	0	0.101	0.049	36.213	-0.036	-0.036	0.000	0.000	0.000	0.000
300	A	211	ILE	0	-0.025	0.010	38.043	-0.186	-0.186	0.000	0.000	0.000	0.000
301	A	212	ALA	0	-0.004	-0.019	40.226	-0.143	-0.143	0.000	0.000	0.000	0.000
302	A	213	SER	0	-0.052	-0.038	42.719	-0.268	-0.268	0.000	0.000	0.000	0.000
303	A	214	ALA	0	-0.048	-0.039	43.519	-0.176	-0.176	0.000	0.000	0.000	0.000
304	A	215	ALA	0	0.030	0.036	44.755	0.085	0.085	0.000	0.000	0.000	0.000
305	A	216	SER	0	0.003	0.002	46.100	-0.118	-0.118	0.000	0.000	0.000	0.000
306	A	217	TYR	0	0.006	0.003	47.569	0.113	0.113	0.000	0.000	0.000	0.000
307	A	218	PRO	0	0.062	0.046	49.214	-0.137	-0.137	0.000	0.000	0.000	0.000
308	A	219	THR	0	-0.066	-0.039	52.270	-0.043	-0.043	0.000	0.000	0.000	0.000
309	A	220	VAL	0	0.079	0.045	54.299	-0.060	-0.060	0.000	0.000	0.000	0.000

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