FMO DATABASE

FMODB ID: 6Y6ZZ

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	OptAll
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	-4755324.375727
FMO2-HF: Nuclear repulsion	4628115.209603
FMO2-HF: Total energy	-127209.166124
FMO2-MP2: Total energy	-127569.867367

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.
-26.939	-25.984	25.494	-12.155	-14.296	0.134

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 : -0.770 / q_NPA : -0.889

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	-0.039	-0.028	1.820	-36.148	-36.260	15.720	-8.211	-7.398	0.080
4	A	8	LEU	0	0.014	0.004	1.938	-30.932	-30.624	9.764	-3.660	-6.412	0.053
5	A	9	GLU	-1	-0.807	-0.872	3.782	21.001	21.651	0.011	-0.283	-0.379	0.001
6	A	10	ALA	0	-0.012	-0.005	5.567	-7.171	-7.171	0.000	0.000	0.000	0.000
7	A	11	GLN	0	-0.012	-0.006	5.313	1.160	1.269	-0.001	-0.001	-0.107	0.000
8	A	12	TRP	0	0.035	0.023	7.827	-4.145	-4.145	0.000	0.000	0.000	0.000
9	A	13	THR	0	-0.036	-0.030	9.426	-3.819	-3.819	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.904	0.944	10.400	-28.997	-28.997	0.000	0.000	0.000	0.000
11	A	15	TRP	0	-0.013	0.006	12.220	-1.455	-1.455	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.848	0.920	11.739	-23.428	-23.428	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.018	-0.004	15.429	-1.254	-1.254	0.000	0.000	0.000	0.000
14	A	18	MET	0	-0.044	-0.016	16.359	-0.884	-0.884	0.000	0.000	0.000	0.000
15	A	19	HIS	0	-0.038	-0.020	17.083	-1.566	-1.566	0.000	0.000	0.000	0.000
16	A	20	ASN	0	-0.055	-0.033	20.139	-0.725	-0.725	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.780	0.875	17.326	-15.484	-15.484	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.025	-0.017	18.472	0.554	0.554	0.000	0.000	0.000	0.000
19	A	23	TYR	0	0.007	-0.029	15.085	0.090	0.090	0.000	0.000	0.000	0.000
20	A	24	GLY	0	0.026	0.021	19.804	-0.120	-0.120	0.000	0.000	0.000	0.000
21	A	25	MET	0	-0.007	-0.029	17.969	0.452	0.452	0.000	0.000	0.000	0.000
22	A	26	ASN	0	-0.042	-0.024	17.216	0.462	0.462	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.786	-0.885	17.809	13.872	13.872	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.788	-0.878	12.109	21.324	21.324	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.011	0.004	12.852	1.089	1.089	0.000	0.000	0.000	0.000
26	A	30	TRP	0	0.002	-0.002	13.206	0.990	0.990	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.767	0.847	15.512	-13.709	-13.709	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.789	0.868	5.126	-30.805	-30.805	0.000	0.000	0.000	0.000
29	A	33	ALA	0	-0.001	0.004	11.301	0.970	0.970	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.027	-0.008	12.489	0.289	0.289	0.000	0.000	0.000	0.000
31	A	35	TRP	0	0.055	0.027	7.778	0.935	0.935	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.879	-0.946	6.246	32.002	32.002	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.797	0.889	10.128	-15.378	-15.378	0.000	0.000	0.000	0.000
34	A	38	ASN	0	0.004	-0.013	13.282	-0.960	-0.960	0.000	0.000	0.000	0.000
35	A	39	MET	0	-0.008	-0.005	9.266	-1.219	-1.219	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.990	1.008	10.755	-22.614	-22.614	0.000	0.000	0.000	0.000
37	A	41	MET	0	-0.013	-0.009	11.939	-0.782	-0.782	0.000	0.000	0.000	0.000
38	A	42	ILE	0	0.013	0.014	14.556	-0.843	-0.843	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.970	-0.987	9.040	31.138	31.138	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.042	-0.029	13.462	-0.783	-0.783	0.000	0.000	0.000	0.000
41	A	45	HIS	0	-0.017	0.006	16.209	-0.773	-0.773	0.000	0.000	0.000	0.000
42	A	46	ASN	0	0.030	-0.017	16.334	-1.827	-1.827	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.049	-0.022	16.428	0.457	0.457	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.849	-0.937	18.365	13.031	13.031	0.000	0.000	0.000	0.000
45	A	49	TYR	0	-0.032	-0.010	21.386	-0.565	-0.565	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.851	0.927	15.254	-19.223	-19.223	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.896	-0.909	20.923	14.405	14.405	0.000	0.000	0.000	0.000
48	A	52	GLY	0	-0.004	-0.002	24.152	-0.497	-0.497	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.848	0.922	24.073	-13.393	-13.393	0.000	0.000	0.000	0.000
50	A	54	HIS	1	0.788	0.880	22.530	-13.362	-13.362	0.000	0.000	0.000	0.000
51	A	55	SER	0	0.023	-0.001	26.566	0.147	0.147	0.000	0.000	0.000	0.000
52	A	56	PHE	0	-0.039	-0.020	24.290	-0.229	-0.229	0.000	0.000	0.000	0.000
53	A	57	THR	0	0.039	0.030	20.927	0.291	0.291	0.000	0.000	0.000	0.000
54	A	58	MET	0	-0.011	0.005	18.928	-0.295	-0.295	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.018	-0.014	17.206	0.742	0.742	0.000	0.000	0.000	0.000
56	A	60	MET	0	-0.008	0.030	13.251	-1.096	-1.096	0.000	0.000	0.000	0.000
57	A	61	ASN	0	0.031	0.001	16.345	0.044	0.044	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.076	0.028	18.464	0.623	0.623	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.046	0.018	20.647	-0.258	-0.258	0.000	0.000	0.000	0.000
60	A	64	GLY	0	0.003	-0.013	16.410	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.771	-0.828	16.127	16.230	16.230	0.000	0.000	0.000	0.000
62	A	66	MET	0	-0.017	0.020	17.285	-0.506	-0.506	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.029	-0.047	20.554	0.118	0.118	0.000	0.000	0.000	0.000
64	A	68	SER	0	0.009	-0.035	22.129	-0.120	-0.120	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.802	-0.868	24.776	10.766	10.766	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.747	-0.810	23.003	12.419	12.419	0.000	0.000	0.000	0.000
67	A	71	PHE	0	0.039	0.008	25.172	-0.239	-0.239	0.000	0.000	0.000	0.000
68	A	72	ARG	1	0.801	0.869	27.003	-10.508	-10.508	0.000	0.000	0.000	0.000
69	A	73	GLN	0	-0.085	-0.037	29.210	-0.437	-0.437	0.000	0.000	0.000	0.000
70	A	74	VAL	0	-0.010	0.002	28.108	-0.231	-0.231	0.000	0.000	0.000	0.000
71	A	75	MET	0	-0.032	0.013	25.985	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	76	ASN	0	0.000	-0.010	30.156	0.034	0.034	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.041	0.009	33.038	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.090	-0.029	36.737	-0.286	-0.286	0.000	0.000	0.000	0.000
75	A	79	GLN	0	-0.038	-0.031	38.917	0.052	0.052	0.000	0.000	0.000	0.000
76	A	80	ASN	0	0.009	-0.005	40.989	-0.166	-0.166	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.950	0.977	41.982	-6.416	-6.416	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.876	0.932	40.153	-7.711	-7.711	0.000	0.000	0.000	0.000
79	A	83	PRO	0	-0.054	-0.013	46.529	-0.060	-0.060	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.861	0.906	47.276	-6.535	-6.535	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.879	0.933	51.880	-5.770	-5.770	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.038	0.038	53.686	-0.087	-0.087	0.000	0.000	0.000	0.000
83	A	87	LYS	1	0.840	0.909	54.993	-5.655	-5.655	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.013	0.006	55.531	0.104	0.104	0.000	0.000	0.000	0.000
85	A	89	PHE	0	0.020	0.015	53.047	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	90	GLN	0	-0.030	-0.019	55.392	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.754	-0.856	53.571	6.039	6.039	0.000	0.000	0.000	0.000
88	A	92	PRO	0	0.031	0.027	55.191	-0.106	-0.106	0.000	0.000	0.000	0.000
89	A	93	LEU	0	0.010	-0.001	57.283	0.075	0.075	0.000	0.000	0.000	0.000
90	A	94	PHE	0	-0.026	-0.014	58.465	0.053	0.053	0.000	0.000	0.000	0.000
91	A	95	TYR	0	0.023	0.002	52.972	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.948	-0.973	53.730	5.933	5.933	0.000	0.000	0.000	0.000
93	A	1	ALA	0	-0.006	0.003	49.774	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	2	PRO	0	0.021	0.019	48.678	0.014	0.014	0.000	0.000	0.000	0.000
95	A	3	ARG	1	0.842	0.890	43.574	-7.128	-7.128	0.000	0.000	0.000	0.000
96	A	4	SER	0	-0.016	-0.002	42.979	0.182	0.182	0.000	0.000	0.000	0.000
97	A	5	VAL	0	-0.040	-0.012	43.776	-0.185	-0.185	0.000	0.000	0.000	0.000
98	A	6	ASP	-1	-0.739	-0.855	39.666	8.286	8.286	0.000	0.000	0.000	0.000
99	A	7	TRP	0	-0.011	-0.012	42.955	-0.155	-0.155	0.000	0.000	0.000	0.000
100	A	8	ARG	1	0.860	0.915	35.101	-8.777	-8.777	0.000	0.000	0.000	0.000
101	A	9	GLU	-1	-0.895	-0.930	42.216	7.381	7.381	0.000	0.000	0.000	0.000
102	A	10	LYS	1	0.764	0.876	43.888	-7.147	-7.147	0.000	0.000	0.000	0.000
103	A	11	GLY	0	0.026	0.020	45.474	-0.159	-0.159	0.000	0.000	0.000	0.000
104	A	12	TYR	0	-0.037	-0.023	45.967	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	13	VAL	0	-0.009	-0.013	40.041	0.004	0.004	0.000	0.000	0.000	0.000
106	A	14	THR	0	0.005	-0.013	41.042	0.114	0.114	0.000	0.000	0.000	0.000
107	A	15	PRO	0	0.050	0.018	36.788	0.109	0.109	0.000	0.000	0.000	0.000
108	A	16	VAL	0	-0.098	-0.019	32.649	-0.184	-0.184	0.000	0.000	0.000	0.000
109	A	17	LYS	1	0.833	0.904	33.806	-7.486	-7.486	0.000	0.000	0.000	0.000
110	A	18	ASN	0	-0.022	-0.034	28.895	0.111	0.111	0.000	0.000	0.000	0.000
111	A	19	GLN	0	0.064	0.045	32.322	-0.155	-0.155	0.000	0.000	0.000	0.000
112	A	20	GLY	0	0.038	0.031	30.815	-0.184	-0.184	0.000	0.000	0.000	0.000
113	A	21	GLN	0	-0.026	-0.025	26.695	0.126	0.126	0.000	0.000	0.000	0.000
114	A	22	CYS	0	-0.066	-0.027	31.277	-0.188	-0.188	0.000	0.000	0.000	0.000
115	A	23	GLY	0	0.077	0.064	34.253	0.126	0.126	0.000	0.000	0.000	0.000
116	A	24	SER	0	0.017	-0.023	35.157	-0.185	-0.185	0.000	0.000	0.000	0.000
117	A	25	SER	0	-0.030	-0.027	35.101	-0.272	-0.272	0.000	0.000	0.000	0.000
118	A	26	TRP	0	-0.037	-0.008	37.193	-0.181	-0.181	0.000	0.000	0.000	0.000
119	A	27	ALA	0	0.024	0.013	40.592	-0.192	-0.192	0.000	0.000	0.000	0.000
120	A	28	PHE	0	0.016	0.005	37.344	-0.086	-0.086	0.000	0.000	0.000	0.000
121	A	29	SER	0	-0.063	-0.037	39.665	-0.133	-0.133	0.000	0.000	0.000	0.000
122	A	30	ALA	0	0.013	0.023	40.980	-0.141	-0.141	0.000	0.000	0.000	0.000
123	A	31	THR	0	0.001	-0.040	42.092	-0.168	-0.168	0.000	0.000	0.000	0.000
124	A	32	GLY	0	0.030	0.027	42.132	-0.113	-0.113	0.000	0.000	0.000	0.000
125	A	33	ALA	0	-0.011	-0.011	43.056	-0.080	-0.080	0.000	0.000	0.000	0.000
126	A	34	LEU	0	-0.023	-0.015	46.074	-0.184	-0.184	0.000	0.000	0.000	0.000
127	A	35	GLU	-1	-0.755	-0.842	43.200	7.355	7.355	0.000	0.000	0.000	0.000
128	A	36	GLY	0	0.047	0.026	46.677	-0.099	-0.099	0.000	0.000	0.000	0.000
129	A	37	GLN	0	-0.067	-0.050	47.773	-0.271	-0.271	0.000	0.000	0.000	0.000
130	A	38	MET	0	0.017	0.018	50.729	-0.209	-0.209	0.000	0.000	0.000	0.000
131	A	39	PHE	0	-0.010	0.017	49.249	-0.121	-0.121	0.000	0.000	0.000	0.000
132	A	40	ARG	1	0.834	0.920	51.277	-6.152	-6.152	0.000	0.000	0.000	0.000
133	A	41	LYS	1	0.860	0.932	53.251	-5.596	-5.596	0.000	0.000	0.000	0.000
134	A	42	THR	0	-0.055	-0.056	54.084	-0.099	-0.099	0.000	0.000	0.000	0.000
135	A	43	GLY	0	-0.010	0.011	53.447	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	44	ARG	1	0.904	0.944	51.870	-5.962	-5.962	0.000	0.000	0.000	0.000
137	A	45	LEU	0	-0.007	0.012	44.124	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	46	ILE	0	-0.053	-0.029	48.205	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	47	SER	0	0.002	-0.022	42.683	0.007	0.007	0.000	0.000	0.000	0.000
140	A	48	LEU	0	-0.065	-0.037	45.107	-0.148	-0.148	0.000	0.000	0.000	0.000
141	A	49	SER	0	0.018	-0.005	44.449	0.197	0.197	0.000	0.000	0.000	0.000
142	A	50	GLU	-1	-0.737	-0.843	40.382	7.665	7.665	0.000	0.000	0.000	0.000
143	A	51	GLN	0	-0.023	-0.009	41.172	0.170	0.170	0.000	0.000	0.000	0.000
144	A	52	ASN	0	0.021	0.004	43.702	-0.166	-0.166	0.000	0.000	0.000	0.000
145	A	53	LEU	0	-0.015	0.001	44.648	-0.128	-0.128	0.000	0.000	0.000	0.000
146	A	54	VAL	0	-0.004	0.011	40.715	-0.105	-0.105	0.000	0.000	0.000	0.000
147	A	55	ASP	-1	-0.685	-0.800	44.001	7.022	7.022	0.000	0.000	0.000	0.000
148	A	56	CYS	0	-0.110	-0.026	46.617	-0.107	-0.107	0.000	0.000	0.000	0.000
149	A	57	SER	0	-0.060	-0.027	47.130	-0.091	-0.091	0.000	0.000	0.000	0.000
150	A	58	GLY	0	0.039	0.020	48.419	0.073	0.073	0.000	0.000	0.000	0.000
151	A	59	PRO	0	-0.056	-0.039	49.352	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	60	GLU	-1	-0.866	-0.948	51.180	5.977	5.977	0.000	0.000	0.000	0.000
153	A	61	GLY	0	-0.042	-0.016	49.367	0.005	0.005	0.000	0.000	0.000	0.000
154	A	62	ASN	0	-0.038	-0.019	44.792	0.232	0.232	0.000	0.000	0.000	0.000
155	A	63	GLU	-1	-0.887	-0.936	42.464	7.072	7.072	0.000	0.000	0.000	0.000
156	A	64	GLY	0	0.041	0.022	41.742	0.136	0.136	0.000	0.000	0.000	0.000
157	A	66	ASN	0	-0.049	-0.024	36.751	0.339	0.339	0.000	0.000	0.000	0.000
158	A	67	GLY	0	0.026	0.019	38.614	0.082	0.082	0.000	0.000	0.000	0.000
159	A	68	GLY	0	0.031	0.015	40.014	-0.174	-0.174	0.000	0.000	0.000	0.000
160	A	69	LEU	0	-0.041	-0.029	42.279	0.136	0.136	0.000	0.000	0.000	0.000
161	A	70	MET	0	0.028	0.018	42.311	-0.062	-0.062	0.000	0.000	0.000	0.000
162	A	71	ASP	-1	-0.862	-0.904	45.482	6.583	6.583	0.000	0.000	0.000	0.000
163	A	72	TYR	0	-0.018	-0.008	47.036	-0.232	-0.232	0.000	0.000	0.000	0.000
164	A	73	ALA	0	0.027	0.023	46.231	-0.101	-0.101	0.000	0.000	0.000	0.000
165	A	74	PHE	0	-0.025	-0.033	46.905	-0.100	-0.100	0.000	0.000	0.000	0.000
166	A	75	GLN	0	-0.061	-0.035	50.942	-0.107	-0.107	0.000	0.000	0.000	0.000
167	A	76	TYR	0	0.032	0.011	50.755	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	77	VAL	0	-0.022	-0.011	50.801	-0.083	-0.083	0.000	0.000	0.000	0.000
169	A	78	GLN	0	-0.105	-0.057	53.587	-0.076	-0.076	0.000	0.000	0.000	0.000
170	A	79	ASP	-1	-0.868	-0.919	56.609	5.476	5.476	0.000	0.000	0.000	0.000
171	A	80	ASN	0	-0.049	-0.019	54.485	-0.107	-0.107	0.000	0.000	0.000	0.000
172	A	81	GLY	0	-0.002	0.010	56.912	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	82	GLY	0	-0.013	-0.013	55.329	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	83	LEU	0	-0.045	-0.016	47.592	0.038	0.038	0.000	0.000	0.000	0.000
175	A	84	ASP	-1	-0.763	-0.888	50.393	6.073	6.073	0.000	0.000	0.000	0.000
176	A	85	SER	0	-0.050	-0.041	48.848	0.165	0.165	0.000	0.000	0.000	0.000
177	A	86	GLU	-1	-0.801	-0.899	40.778	7.787	7.787	0.000	0.000	0.000	0.000
178	A	87	GLU	-1	-0.969	-0.974	45.422	7.160	7.160	0.000	0.000	0.000	0.000
179	A	88	SER	0	-0.069	-0.027	46.820	-0.070	-0.070	0.000	0.000	0.000	0.000
180	A	89	TYR	0	-0.098	-0.075	46.077	-0.179	-0.179	0.000	0.000	0.000	0.000
181	A	90	PRO	0	0.046	0.045	42.480	0.075	0.075	0.000	0.000	0.000	0.000
182	A	91	TYR	0	-0.017	-0.045	35.912	-0.162	-0.162	0.000	0.000	0.000	0.000
183	A	92	GLU	-1	-0.895	-0.949	38.519	8.057	8.057	0.000	0.000	0.000	0.000
184	A	93	ALA	0	-0.088	-0.041	34.664	0.182	0.182	0.000	0.000	0.000	0.000
185	A	94	THR	0	0.017	-0.001	36.088	0.203	0.203	0.000	0.000	0.000	0.000
186	A	95	GLU	-1	-0.807	-0.897	38.805	7.675	7.675	0.000	0.000	0.000	0.000
187	A	96	GLU	-1	-0.911	-0.934	42.252	7.131	7.131	0.000	0.000	0.000	0.000
188	A	97	SER	0	-0.025	-0.020	45.133	-0.055	-0.055	0.000	0.000	0.000	0.000
189	A	99	LYS	1	0.773	0.859	46.143	-6.943	-6.943	0.000	0.000	0.000	0.000
190	A	100	TYR	0	-0.022	-0.017	51.484	-0.086	-0.086	0.000	0.000	0.000	0.000
191	A	101	ASN	0	-0.034	-0.026	53.137	-0.250	-0.250	0.000	0.000	0.000	0.000
192	A	102	PRO	0	0.043	0.005	55.632	0.015	0.015	0.000	0.000	0.000	0.000
193	A	103	LYS	1	0.872	0.944	57.523	-5.432	-5.432	0.000	0.000	0.000	0.000
194	A	104	TYR	0	-0.017	-0.013	53.155	-0.035	-0.035	0.000	0.000	0.000	0.000
195	A	105	SER	0	0.010	0.042	53.407	0.163	0.163	0.000	0.000	0.000	0.000
196	A	106	VAL	0	-0.024	-0.015	52.006	-0.078	-0.078	0.000	0.000	0.000	0.000
197	A	107	ALA	0	0.036	-0.005	53.301	0.014	0.014	0.000	0.000	0.000	0.000
198	A	108	ASN	0	-0.052	-0.032	55.305	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	109	ASP	-1	-0.890	-0.910	58.401	5.245	5.245	0.000	0.000	0.000	0.000
200	A	110	ALA	0	0.022	0.014	55.195	0.085	0.085	0.000	0.000	0.000	0.000
201	A	111	GLY	0	0.036	0.016	55.686	-0.124	-0.124	0.000	0.000	0.000	0.000
202	A	112	PHE	0	-0.003	0.020	51.772	0.100	0.100	0.000	0.000	0.000	0.000
203	A	113	VAL	0	-0.070	-0.030	52.528	-0.158	-0.158	0.000	0.000	0.000	0.000
204	A	114	ASP	-1	-0.731	-0.867	50.824	6.339	6.339	0.000	0.000	0.000	0.000
205	A	115	ILE	0	-0.016	-0.023	47.657	-0.141	-0.141	0.000	0.000	0.000	0.000
206	A	116	PRO	0	-0.020	0.002	49.602	0.080	0.080	0.000	0.000	0.000	0.000
207	A	117	LYS	1	0.918	0.979	45.498	-6.797	-6.797	0.000	0.000	0.000	0.000
208	A	118	GLN	0	-0.032	-0.038	47.153	0.033	0.033	0.000	0.000	0.000	0.000
209	A	119	GLU	-1	-0.683	-0.846	41.350	7.747	7.747	0.000	0.000	0.000	0.000
210	A	120	LYS	1	0.847	0.901	45.535	-6.061	-6.061	0.000	0.000	0.000	0.000
211	A	121	ALA	0	-0.001	0.002	48.773	-0.072	-0.072	0.000	0.000	0.000	0.000
212	A	122	LEU	0	0.066	0.033	43.095	-0.086	-0.086	0.000	0.000	0.000	0.000
213	A	123	MET	0	0.034	0.056	46.212	0.073	0.073	0.000	0.000	0.000	0.000
214	A	124	LYS	1	0.786	0.883	47.281	-5.935	-5.935	0.000	0.000	0.000	0.000
215	A	125	ALA	0	0.022	0.036	49.090	-0.082	-0.082	0.000	0.000	0.000	0.000
216	A	126	VAL	0	0.046	0.014	44.462	-0.047	-0.047	0.000	0.000	0.000	0.000
217	A	127	ALA	0	-0.028	-0.016	47.667	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	128	THR	0	-0.074	-0.045	49.736	-0.122	-0.122	0.000	0.000	0.000	0.000
219	A	129	VAL	0	-0.048	-0.013	50.289	-0.147	-0.147	0.000	0.000	0.000	0.000
220	A	130	GLY	0	0.057	0.028	48.321	-0.071	-0.071	0.000	0.000	0.000	0.000
221	A	131	PRO	0	-0.025	-0.021	43.368	0.043	0.043	0.000	0.000	0.000	0.000
222	A	132	ILE	0	-0.074	-0.021	44.043	-0.179	-0.179	0.000	0.000	0.000	0.000
223	A	133	SER	0	0.012	-0.003	42.787	0.152	0.152	0.000	0.000	0.000	0.000
224	A	134	VAL	0	-0.048	-0.033	39.274	-0.174	-0.174	0.000	0.000	0.000	0.000
225	A	135	ALA	0	0.027	0.019	39.297	0.147	0.147	0.000	0.000	0.000	0.000
226	A	136	ILE	0	-0.041	-0.032	33.091	-0.062	-0.062	0.000	0.000	0.000	0.000
227	A	137	ASP	-1	-0.775	-0.864	32.085	9.697	9.697	0.000	0.000	0.000	0.000
228	A	138	ALA	0	0.003	-0.012	30.194	0.141	0.141	0.000	0.000	0.000	0.000
229	A	139	GLY	0	0.027	0.031	28.687	0.421	0.421	0.000	0.000	0.000	0.000
230	A	140	HIS	1	0.795	0.872	26.030	-10.506	-10.506	0.000	0.000	0.000	0.000
231	A	141	GLU	-1	-0.783	-0.888	20.072	13.659	13.659	0.000	0.000	0.000	0.000
232	A	142	SER	0	-0.031	-0.059	22.186	0.344	0.344	0.000	0.000	0.000	0.000
233	A	143	PHE	0	0.014	0.001	23.466	0.020	0.020	0.000	0.000	0.000	0.000
234	A	144	LEU	0	0.019	0.025	21.816	0.008	0.008	0.000	0.000	0.000	0.000
235	A	145	PHE	0	0.026	0.004	18.758	0.393	0.393	0.000	0.000	0.000	0.000
236	A	146	TYR	0	-0.004	0.001	21.281	0.428	0.428	0.000	0.000	0.000	0.000
237	A	147	LYS	1	0.834	0.933	20.755	-13.183	-13.183	0.000	0.000	0.000	0.000
238	A	148	GLU	-1	-0.901	-0.978	23.466	12.415	12.415	0.000	0.000	0.000	0.000
239	A	149	GLY	0	0.051	0.033	25.924	0.267	0.267	0.000	0.000	0.000	0.000
240	A	150	ILE	0	-0.030	-0.002	28.600	-0.146	-0.146	0.000	0.000	0.000	0.000
241	A	151	TYR	0	-0.003	0.000	26.366	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	152	PHE	0	-0.019	-0.030	29.320	-0.556	-0.556	0.000	0.000	0.000	0.000
243	A	153	GLU	-1	-0.770	-0.864	26.702	11.938	11.938	0.000	0.000	0.000	0.000
244	A	154	PRO	0	-0.058	-0.044	28.385	-0.389	-0.389	0.000	0.000	0.000	0.000
245	A	155	ASP	-1	-0.890	-0.930	27.912	10.502	10.502	0.000	0.000	0.000	0.000
246	A	156	CYS	0	-0.101	-0.037	30.908	-0.057	-0.057	0.000	0.000	0.000	0.000
247	A	157	SER	0	0.011	-0.019	32.914	-0.326	-0.326	0.000	0.000	0.000	0.000
248	A	158	SER	0	-0.048	-0.052	36.173	0.061	0.061	0.000	0.000	0.000	0.000
249	A	159	GLU	-1	-0.988	-1.011	39.203	7.062	7.062	0.000	0.000	0.000	0.000
250	A	160	ASP	-1	-0.899	-0.905	36.530	8.080	8.080	0.000	0.000	0.000	0.000
251	A	161	MET	0	-0.106	-0.014	36.711	0.151	0.151	0.000	0.000	0.000	0.000
252	A	162	ASP	-1	-0.766	-0.885	32.589	9.274	9.274	0.000	0.000	0.000	0.000
253	A	163	HIS	0	0.069	0.039	32.444	-0.149	-0.149	0.000	0.000	0.000	0.000
254	A	164	GLY	0	0.012	0.011	35.354	-0.172	-0.172	0.000	0.000	0.000	0.000
255	A	165	VAL	0	-0.005	0.003	34.344	0.175	0.175	0.000	0.000	0.000	0.000
256	A	166	LEU	0	0.026	0.031	37.582	-0.281	-0.281	0.000	0.000	0.000	0.000
257	A	167	VAL	0	-0.005	0.007	38.916	0.210	0.210	0.000	0.000	0.000	0.000
258	A	168	VAL	0	0.024	0.004	38.509	-0.251	-0.251	0.000	0.000	0.000	0.000
259	A	169	GLY	0	0.036	-0.004	41.068	-0.167	-0.167	0.000	0.000	0.000	0.000
260	A	170	TYR	0	-0.052	-0.047	40.308	0.122	0.122	0.000	0.000	0.000	0.000
261	A	171	GLY	0	0.035	0.015	40.106	-0.165	-0.165	0.000	0.000	0.000	0.000
262	A	172	PHE	0	-0.011	-0.010	38.989	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	173	GLU	-1	-0.781	-0.850	33.313	9.424	9.424	0.000	0.000	0.000	0.000
264	A	174	SER	0	-0.006	-0.016	36.995	-0.055	-0.055	0.000	0.000	0.000	0.000
265	A	175	THR	0	-0.018	0.007	34.374	-0.108	-0.108	0.000	0.000	0.000	0.000
266	A	176	GLU	-1	-0.803	-0.879	37.086	7.670	7.670	0.000	0.000	0.000	0.000
267	A	177	SER	0	-0.069	-0.018	36.406	0.022	0.022	0.000	0.000	0.000	0.000
268	A	178	ASP	-1	-0.712	-0.828	34.383	9.167	9.167	0.000	0.000	0.000	0.000
269	A	179	GLY	0	-0.002	-0.015	36.537	-0.225	-0.225	0.000	0.000	0.000	0.000
270	A	180	ASN	0	-0.076	-0.050	36.253	-0.291	-0.291	0.000	0.000	0.000	0.000
271	A	181	LYS	1	0.850	0.906	37.343	-7.671	-7.671	0.000	0.000	0.000	0.000
272	A	182	TYR	0	0.008	-0.022	35.598	0.142	0.142	0.000	0.000	0.000	0.000
273	A	183	TRP	0	0.013	-0.010	37.550	-0.357	-0.357	0.000	0.000	0.000	0.000
274	A	184	LEU	0	-0.057	-0.021	35.995	0.308	0.308	0.000	0.000	0.000	0.000
275	A	185	VAL	0	-0.012	-0.019	34.980	-0.274	-0.274	0.000	0.000	0.000	0.000
276	A	186	LYS	1	0.863	0.933	34.471	-8.061	-8.061	0.000	0.000	0.000	0.000
277	A	187	ASN	0	0.022	0.018	29.801	-0.445	-0.445	0.000	0.000	0.000	0.000
278	A	188	SER	0	0.017	-0.011	33.095	-0.196	-0.196	0.000	0.000	0.000	0.000
279	A	189	TRP	0	-0.025	-0.016	27.099	0.247	0.247	0.000	0.000	0.000	0.000
280	A	190	GLY	0	0.016	0.016	28.666	0.380	0.380	0.000	0.000	0.000	0.000
281	A	191	GLU	-1	-0.906	-0.977	29.556	9.866	9.866	0.000	0.000	0.000	0.000
282	A	192	GLU	-1	-0.954	-0.965	24.117	12.774	12.774	0.000	0.000	0.000	0.000
283	A	193	TRP	0	-0.061	-0.032	23.929	0.367	0.367	0.000	0.000	0.000	0.000
284	A	194	GLY	0	0.007	0.013	24.973	-0.517	-0.517	0.000	0.000	0.000	0.000
285	A	195	MET	0	-0.084	-0.042	26.014	0.312	0.312	0.000	0.000	0.000	0.000
286	A	196	GLY	0	0.048	0.026	27.999	-0.435	-0.435	0.000	0.000	0.000	0.000
287	A	197	GLY	0	0.054	0.031	28.973	-0.397	-0.397	0.000	0.000	0.000	0.000
288	A	198	TYR	0	-0.044	-0.034	30.660	-0.510	-0.510	0.000	0.000	0.000	0.000
289	A	199	VAL	0	0.024	0.008	30.082	0.420	0.420	0.000	0.000	0.000	0.000
290	A	200	LYS	1	0.785	0.908	31.374	-9.871	-9.871	0.000	0.000	0.000	0.000
291	A	201	MET	0	0.033	0.024	32.271	0.229	0.229	0.000	0.000	0.000	0.000
292	A	202	ALA	0	0.000	0.000	33.832	-0.329	-0.329	0.000	0.000	0.000	0.000
293	A	203	LYS	1	0.738	0.855	35.603	-7.530	-7.530	0.000	0.000	0.000	0.000
294	A	204	ASP	-1	-0.878	-0.923	39.477	7.359	7.359	0.000	0.000	0.000	0.000
295	A	205	ARG	1	0.802	0.876	34.707	-8.988	-8.988	0.000	0.000	0.000	0.000
296	A	206	ARG	1	0.894	0.953	38.401	-7.857	-7.857	0.000	0.000	0.000	0.000
297	A	207	ASN	0	0.063	0.008	41.018	0.071	0.071	0.000	0.000	0.000	0.000
298	A	208	HIS	0	0.049	0.051	33.323	0.244	0.244	0.000	0.000	0.000	0.000
299	A	210	GLY	0	0.098	0.045	35.687	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	211	ILE	0	-0.022	0.006	37.363	-0.223	-0.223	0.000	0.000	0.000	0.000
301	A	212	ALA	0	0.025	0.000	39.893	-0.130	-0.130	0.000	0.000	0.000	0.000
302	A	213	SER	0	-0.076	-0.047	42.278	-0.313	-0.313	0.000	0.000	0.000	0.000
303	A	214	ALA	0	-0.033	-0.019	43.140	-0.213	-0.213	0.000	0.000	0.000	0.000
304	A	215	ALA	0	0.055	0.051	43.704	0.142	0.142	0.000	0.000	0.000	0.000
305	A	216	SER	0	-0.016	-0.036	45.573	-0.143	-0.143	0.000	0.000	0.000	0.000
306	A	217	TYR	0	0.017	-0.003	47.120	0.107	0.107	0.000	0.000	0.000	0.000
307	A	218	PRO	0	0.055	0.047	48.613	-0.146	-0.146	0.000	0.000	0.000	0.000
308	A	219	THR	0	-0.080	-0.055	51.696	-0.048	-0.048	0.000	0.000	0.000	0.000
309	A	220	VAL	0	0.017	0.003	53.964	-0.051	-0.051	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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