FMO DATABASE

FMODB ID: 3GG5L

Calculation Name: 1CS8-A-Xray547

Preferred Name: Cathepsin L

Target Type: SINGLE PROTEIN

Ligand Name: cysteinesulfonic acid

Ligand 3-letter code: OCS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CS8

Chain ID: A

ChEMBL ID: CHEMBL3837

UniProt ID: P07711

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	313
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4838623.969167
FMO2-HF: Nuclear repulsion	4709272.80939
FMO2-HF: Total energy	-129351.159778
FMO2-MP2: Total energy	-129716.954385

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:1:SER)

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

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.
-70.986	-69.173	-0.008	-0.843	-0.961	-0.003

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.909

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	THR	0	0.001	0.005	3.734	-1.237	0.483	-0.007	-0.831	-0.882	-0.003
4	A	4	PHE	0	-0.020	-0.010	4.677	2.245	2.338	-0.001	-0.012	-0.079	0.000
5	A	5	ASP	-1	-0.819	-0.895	7.707	-20.299	-20.299	0.000	0.000	0.000	0.000
6	A	6	HIS	0	0.014	-0.007	7.432	2.306	2.306	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.074	-0.048	11.845	1.483	1.483	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.010	-0.001	13.772	1.087	1.087	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.875	-0.915	11.571	-22.946	-22.946	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.024	0.004	14.019	0.276	0.276	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.038	-0.011	17.238	0.988	0.988	0.000	0.000	0.000	0.000
12	A	12	TRP	0	0.049	0.025	12.103	0.698	0.698	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.008	-0.012	15.372	0.354	0.354	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.920	0.952	17.326	12.774	12.774	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.073	-0.026	17.923	0.437	0.437	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.897	0.930	13.783	20.662	20.662	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.011	0.008	19.169	0.547	0.547	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.046	-0.029	22.191	0.568	0.568	0.000	0.000	0.000	0.000
19	A	19	HIS	1	0.868	0.943	22.387	12.993	12.993	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.023	-0.007	23.508	-0.069	-0.069	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.815	0.886	18.323	14.671	14.671	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.006	-0.001	18.905	-0.342	-0.342	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.009	-0.038	14.634	-0.301	-0.301	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.025	0.019	14.530	0.602	0.602	0.000	0.000	0.000	0.000
25	A	25	MET	0	0.008	-0.022	13.748	-1.234	-1.234	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.022	-0.016	9.871	-1.653	-1.653	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.809	-0.882	9.852	-20.590	-20.590	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.827	-0.897	10.791	-23.048	-23.048	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.005	-0.001	7.184	-0.360	-0.360	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.006	-0.008	8.009	-1.202	-1.202	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.770	0.852	9.974	18.788	18.788	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.825	0.904	9.021	27.760	27.760	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.017	-0.013	8.891	0.787	0.787	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.021	0.002	10.856	1.153	1.153	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.047	0.020	14.401	0.665	0.665	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.824	-0.924	10.871	-25.395	-25.395	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.904	0.964	14.652	17.576	17.576	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.010	-0.016	16.193	1.044	1.044	0.000	0.000	0.000	0.000
39	A	39	MET	0	0.022	0.011	17.565	0.852	0.852	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.896	0.944	12.976	22.231	22.231	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.041	0.008	19.109	0.831	0.831	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.014	0.005	22.010	0.734	0.734	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.932	-0.972	21.390	-12.304	-12.304	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.036	-0.003	23.189	0.513	0.513	0.000	0.000	0.000	0.000
45	A	45	HIS	1	0.869	0.937	24.835	11.092	11.092	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.040	-0.008	26.947	0.831	0.831	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.050	-0.023	26.957	0.319	0.319	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.871	-0.939	28.651	-10.564	-10.564	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.031	-0.012	30.912	0.388	0.388	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.870	0.929	27.155	11.077	11.077	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.889	-0.913	30.687	-10.016	-10.016	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.005	0.002	34.572	0.172	0.172	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.820	0.901	32.008	9.983	9.983	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.042	-0.029	30.834	0.201	0.201	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.006	-0.017	35.607	0.061	0.061	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.029	-0.024	31.395	0.131	0.131	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.039	0.034	31.583	-0.252	-0.252	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.038	-0.010	26.088	0.097	0.097	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.001	-0.006	26.762	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	MET	0	0.008	0.032	19.363	0.064	0.064	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.019	0.005	23.999	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.011	-0.007	23.354	-0.710	-0.710	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.032	0.016	23.305	-0.353	-0.353	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.005	-0.009	20.336	-0.400	-0.400	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.778	-0.838	16.266	-16.923	-16.923	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.011	0.033	17.319	-0.575	-0.575	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.021	0.008	17.653	0.116	0.116	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.050	0.010	20.199	0.429	0.429	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.992	-0.986	21.190	-14.045	-14.045	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.761	-0.866	19.828	-15.363	-15.363	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.020	-0.008	23.359	0.421	0.421	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.902	0.962	25.521	11.877	11.877	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.020	-0.004	26.336	0.324	0.324	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.022	-0.002	25.479	0.276	0.276	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.060	-0.008	28.150	0.276	0.276	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.090	-0.071	30.795	0.334	0.334	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.111	0.056	33.016	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.051	-0.033	35.782	0.348	0.348	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.013	-0.002	38.545	0.127	0.127	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.046	-0.004	39.862	0.250	0.250	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.891	0.933	41.929	7.346	7.346	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.799	0.882	45.350	6.371	6.371	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.039	-0.014	47.827	0.131	0.131	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.945	0.976	50.542	5.997	5.997	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.954	0.985	53.207	5.334	5.334	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.046	0.022	55.378	0.049	0.049	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.762	0.863	56.519	5.541	5.541	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.002	-0.003	58.040	-0.099	-0.099	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.026	0.019	57.127	0.063	0.063	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.037	-0.015	59.168	0.014	0.014	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.869	-0.924	60.785	-5.291	-5.291	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.014	-0.015	61.934	0.092	0.092	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.018	-0.001	65.108	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.044	-0.029	68.126	0.025	0.025	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.022	0.027	60.095	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.930	-0.967	62.222	-5.277	-5.277	0.000	0.000	0.000	0.000
97	A	96	ALA	0	-0.007	-0.001	57.574	0.014	0.014	0.000	0.000	0.000	0.000
98	A	96	PRO	0	0.009	0.009	57.181	0.013	0.013	0.000	0.000	0.000	0.000
99	A	96	ARG	1	0.924	0.981	54.548	5.712	5.712	0.000	0.000	0.000	0.000
100	A	96	SER	0	-0.050	-0.042	52.298	-0.144	-0.144	0.000	0.000	0.000	0.000
101	A	96	VAL	0	-0.012	0.010	52.189	0.134	0.134	0.000	0.000	0.000	0.000
102	A	96	ASP	-1	-0.760	-0.860	48.595	-6.813	-6.813	0.000	0.000	0.000	0.000
103	A	96	TRP	0	-0.016	-0.009	50.627	0.136	0.136	0.000	0.000	0.000	0.000
104	A	96	ARG	1	0.830	0.901	43.787	7.081	7.081	0.000	0.000	0.000	0.000
105	A	96	GLU	-1	-0.859	-0.914	49.875	-5.892	-5.892	0.000	0.000	0.000	0.000
106	A	96	LYS	1	0.782	0.881	52.564	5.836	5.836	0.000	0.000	0.000	0.000
107	A	96	GLY	0	0.028	0.017	52.918	0.097	0.097	0.000	0.000	0.000	0.000
108	A	96	TYR	0	-0.029	-0.017	52.241	0.009	0.009	0.000	0.000	0.000	0.000
109	A	96	VAL	0	-0.016	-0.013	46.098	-0.065	-0.065	0.000	0.000	0.000	0.000
110	A	96	THR	0	-0.008	-0.022	45.803	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	96	PRO	0	0.037	0.005	42.920	-0.075	-0.075	0.000	0.000	0.000	0.000
112	A	96	VAL	0	-0.040	0.000	37.315	0.041	0.041	0.000	0.000	0.000	0.000
113	A	96	LYS	1	0.818	0.916	38.771	7.234	7.234	0.000	0.000	0.000	0.000
114	A	96	ASN	0	-0.031	-0.048	31.061	-0.198	-0.198	0.000	0.000	0.000	0.000
115	A	96	GLN	0	0.057	0.033	32.754	0.222	0.222	0.000	0.000	0.000	0.000
116	A	96	GLY	0	0.030	0.032	30.865	0.018	0.018	0.000	0.000	0.000	0.000
117	A	96	GLN	0	-0.048	-0.046	25.160	-0.577	-0.577	0.000	0.000	0.000	0.000
118	A	96	CYS	0	0.001	0.001	29.302	0.079	0.079	0.000	0.000	0.000	0.000
119	A	96	GLY	0	0.071	0.066	32.414	0.039	0.039	0.000	0.000	0.000	0.000
120	A	96	SER	0	0.035	-0.023	34.183	0.213	0.213	0.000	0.000	0.000	0.000
121	A	96	CYS	0	-0.080	-0.008	35.813	0.273	0.273	0.000	0.000	0.000	0.000
122	A	96	TRP	0	-0.010	0.001	37.956	0.355	0.355	0.000	0.000	0.000	0.000
123	A	96	ALA	0	0.008	0.010	40.727	0.240	0.240	0.000	0.000	0.000	0.000
124	A	96	PHE	0	0.006	-0.004	37.478	0.161	0.161	0.000	0.000	0.000	0.000
125	A	96	SER	0	-0.045	-0.032	41.649	0.206	0.206	0.000	0.000	0.000	0.000
126	A	96	ALA	0	0.005	0.016	43.311	0.176	0.176	0.000	0.000	0.000	0.000
127	A	96	THR	0	-0.006	-0.041	44.025	0.193	0.193	0.000	0.000	0.000	0.000
128	A	96	GLY	0	0.034	0.025	45.295	0.153	0.153	0.000	0.000	0.000	0.000
129	A	96	ALA	0	0.003	-0.006	46.545	0.133	0.133	0.000	0.000	0.000	0.000
130	A	96	LEU	0	-0.025	-0.011	49.471	0.168	0.168	0.000	0.000	0.000	0.000
131	A	96	GLU	-1	-0.764	-0.858	46.911	-6.758	-6.758	0.000	0.000	0.000	0.000
132	A	96	GLY	0	0.046	0.024	50.740	0.122	0.122	0.000	0.000	0.000	0.000
133	A	96	GLN	0	-0.068	-0.037	52.425	0.253	0.253	0.000	0.000	0.000	0.000
134	A	96	MET	0	0.025	0.016	54.405	0.168	0.168	0.000	0.000	0.000	0.000
135	A	96	PHE	0	-0.011	0.020	54.463	0.122	0.122	0.000	0.000	0.000	0.000
136	A	96	ARG	1	0.866	0.933	56.340	5.606	5.606	0.000	0.000	0.000	0.000
137	A	96	LYS	1	0.828	0.914	58.486	5.346	5.346	0.000	0.000	0.000	0.000
138	A	96	THR	0	-0.060	-0.056	58.714	0.092	0.092	0.000	0.000	0.000	0.000
139	A	96	GLY	0	-0.003	0.015	59.505	0.061	0.061	0.000	0.000	0.000	0.000
140	A	96	ARG	1	0.900	0.951	56.540	5.543	5.543	0.000	0.000	0.000	0.000
141	A	96	LEU	0	-0.016	0.005	49.813	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	96	ILE	0	-0.031	-0.030	51.110	0.041	0.041	0.000	0.000	0.000	0.000
143	A	96	SER	0	-0.050	-0.026	45.183	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	96	LEU	0	-0.047	-0.031	47.597	0.092	0.092	0.000	0.000	0.000	0.000
145	A	96	SER	0	0.014	-0.006	45.184	-0.178	-0.178	0.000	0.000	0.000	0.000
146	A	96	GLU	-1	-0.715	-0.835	41.332	-7.376	-7.376	0.000	0.000	0.000	0.000
147	A	96	GLN	0	-0.024	-0.016	39.416	-0.177	-0.177	0.000	0.000	0.000	0.000
148	A	96	ASN	0	0.029	0.007	42.730	0.133	0.133	0.000	0.000	0.000	0.000
149	A	221	LEU	0	-0.014	-0.001	44.221	0.084	0.084	0.000	0.000	0.000	0.000
150	A	222	VAL	0	-0.024	0.006	39.188	0.034	0.034	0.000	0.000	0.000	0.000
151	A	223	ASP	-1	-0.668	-0.798	42.121	-7.525	-7.525	0.000	0.000	0.000	0.000
152	A	224	CYS	0	-0.145	-0.042	44.014	0.195	0.195	0.000	0.000	0.000	0.000
153	A	225	SER	0	-0.048	-0.031	45.426	0.100	0.100	0.000	0.000	0.000	0.000
154	A	226	GLY	0	0.066	0.039	45.507	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	227	PRO	0	-0.054	-0.040	46.371	0.011	0.011	0.000	0.000	0.000	0.000
156	A	228	GLN	0	-0.054	-0.048	49.140	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	229	GLY	0	-0.032	-0.012	46.569	0.044	0.044	0.000	0.000	0.000	0.000
158	A	230	ASN	0	-0.030	-0.020	43.069	-0.203	-0.203	0.000	0.000	0.000	0.000
159	A	231	GLU	-1	-0.865	-0.931	39.199	-8.010	-8.010	0.000	0.000	0.000	0.000
160	A	232	GLY	0	0.076	0.040	38.471	-0.243	-0.243	0.000	0.000	0.000	0.000
161	A	234	ASN	0	-0.053	-0.027	34.105	-0.580	-0.580	0.000	0.000	0.000	0.000
162	A	235	GLY	0	0.030	0.009	35.526	-0.126	-0.126	0.000	0.000	0.000	0.000
163	A	236	GLY	0	0.002	0.008	37.955	0.172	0.172	0.000	0.000	0.000	0.000
164	A	237	LEU	0	-0.064	-0.033	41.605	-0.056	-0.056	0.000	0.000	0.000	0.000
165	A	238	MET	0	0.028	0.019	43.683	0.033	0.033	0.000	0.000	0.000	0.000
166	A	239	ASP	-1	-0.819	-0.877	46.258	-6.421	-6.421	0.000	0.000	0.000	0.000
167	A	240	TYR	0	0.003	0.002	45.407	0.155	0.155	0.000	0.000	0.000	0.000
168	A	241	ALA	0	0.024	0.023	46.096	0.071	0.071	0.000	0.000	0.000	0.000
169	A	242	PHE	0	-0.004	-0.009	48.188	0.092	0.092	0.000	0.000	0.000	0.000
170	A	243	GLN	0	-0.115	-0.061	51.576	0.112	0.112	0.000	0.000	0.000	0.000
171	A	244	TYR	0	0.027	0.017	49.801	0.060	0.060	0.000	0.000	0.000	0.000
172	A	245	VAL	0	0.000	0.004	50.907	0.089	0.089	0.000	0.000	0.000	0.000
173	A	246	GLN	0	-0.037	-0.015	53.438	0.065	0.065	0.000	0.000	0.000	0.000
174	A	247	ASP	-1	-0.866	-0.923	54.708	-5.749	-5.749	0.000	0.000	0.000	0.000
175	A	248	ASN	0	-0.071	-0.039	53.553	0.075	0.075	0.000	0.000	0.000	0.000
176	A	249	GLY	0	-0.040	-0.008	55.780	0.053	0.053	0.000	0.000	0.000	0.000
177	A	250	GLY	0	-0.052	-0.032	55.804	0.083	0.083	0.000	0.000	0.000	0.000
178	A	251	LEU	0	-0.009	0.005	48.438	-0.091	-0.091	0.000	0.000	0.000	0.000
179	A	252	ASP	-1	-0.749	-0.880	49.948	-6.074	-6.074	0.000	0.000	0.000	0.000
180	A	253	SER	0	-0.003	0.002	49.719	-0.127	-0.127	0.000	0.000	0.000	0.000
181	A	254	GLU	-1	-0.829	-0.916	43.092	-7.412	-7.412	0.000	0.000	0.000	0.000
182	A	255	GLU	-1	-1.009	-1.005	45.853	-6.290	-6.290	0.000	0.000	0.000	0.000
183	A	256	SER	0	-0.059	-0.037	48.157	0.001	0.001	0.000	0.000	0.000	0.000
184	A	257	TYR	0	-0.070	-0.061	44.404	0.063	0.063	0.000	0.000	0.000	0.000
185	A	258	PRO	0	0.045	0.044	41.948	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	259	TYR	0	-0.023	-0.035	35.168	0.006	0.006	0.000	0.000	0.000	0.000
187	A	260	GLU	-1	-0.911	-0.960	37.252	-8.252	-8.252	0.000	0.000	0.000	0.000
188	A	261	ALA	0	-0.104	-0.049	33.163	-0.296	-0.296	0.000	0.000	0.000	0.000
189	A	262	THR	0	0.008	0.009	33.611	-0.386	-0.386	0.000	0.000	0.000	0.000
190	A	263	GLU	-1	-0.922	-0.967	35.641	-7.841	-7.841	0.000	0.000	0.000	0.000
191	A	264	GLU	-1	-0.941	-0.967	38.241	-8.231	-8.231	0.000	0.000	0.000	0.000
192	A	97	SER	0	-0.008	-0.009	41.282	0.114	0.114	0.000	0.000	0.000	0.000
193	A	99	LYS	1	0.855	0.914	43.717	7.337	7.337	0.000	0.000	0.000	0.000
194	A	100	TYR	0	0.024	0.020	49.119	0.063	0.063	0.000	0.000	0.000	0.000
195	A	101	ASN	0	-0.032	-0.027	51.378	0.210	0.210	0.000	0.000	0.000	0.000
196	A	102	PRO	0	0.057	0.024	54.336	0.011	0.011	0.000	0.000	0.000	0.000
197	A	103	LYS	1	0.838	0.931	57.151	5.613	5.613	0.000	0.000	0.000	0.000
198	A	104	TYR	0	0.002	-0.017	53.400	0.094	0.094	0.000	0.000	0.000	0.000
199	A	105	SER	0	0.024	0.044	53.999	-0.110	-0.110	0.000	0.000	0.000	0.000
200	A	106	VAL	0	-0.055	-0.035	53.032	0.122	0.122	0.000	0.000	0.000	0.000
201	A	107	ALA	0	-0.043	-0.025	53.251	0.049	0.049	0.000	0.000	0.000	0.000
202	A	108	ASN	0	-0.001	-0.019	55.369	0.057	0.057	0.000	0.000	0.000	0.000
203	A	109	ASP	-1	-0.788	-0.901	53.821	-5.961	-5.961	0.000	0.000	0.000	0.000
204	A	110	ALA	0	-0.010	-0.002	57.218	0.046	0.046	0.000	0.000	0.000	0.000
205	A	111	GLY	0	0.040	0.028	55.956	0.080	0.080	0.000	0.000	0.000	0.000
206	A	112	PHE	0	-0.033	-0.014	53.111	0.018	0.018	0.000	0.000	0.000	0.000
207	A	113	VAL	0	-0.075	-0.030	54.857	0.131	0.131	0.000	0.000	0.000	0.000
208	A	114	ASP	-1	-0.732	-0.865	53.428	-6.172	-6.172	0.000	0.000	0.000	0.000
209	A	115	ILE	0	-0.022	-0.021	51.847	0.143	0.143	0.000	0.000	0.000	0.000
210	A	116	PRO	0	-0.004	-0.005	52.559	-0.088	-0.088	0.000	0.000	0.000	0.000
211	A	117	LYS	1	0.966	1.016	47.028	6.789	6.789	0.000	0.000	0.000	0.000
212	A	118	GLN	0	-0.065	-0.054	51.376	0.078	0.078	0.000	0.000	0.000	0.000
213	A	119	GLU	-1	-0.713	-0.851	47.480	-6.816	-6.816	0.000	0.000	0.000	0.000
214	A	120	LYS	1	0.967	0.974	51.133	5.912	5.912	0.000	0.000	0.000	0.000
215	A	121	ALA	0	0.038	0.026	54.673	0.073	0.073	0.000	0.000	0.000	0.000
216	A	122	LEU	0	0.068	0.035	47.934	0.071	0.071	0.000	0.000	0.000	0.000
217	A	123	MET	0	-0.004	0.029	52.557	-0.036	-0.036	0.000	0.000	0.000	0.000
218	A	124	LYS	1	0.873	0.928	53.825	5.312	5.312	0.000	0.000	0.000	0.000
219	A	125	ALA	0	0.031	0.038	53.961	0.072	0.072	0.000	0.000	0.000	0.000
220	A	126	VAL	0	0.049	0.019	50.292	0.043	0.043	0.000	0.000	0.000	0.000
221	A	127	ALA	0	-0.038	-0.015	53.468	0.024	0.024	0.000	0.000	0.000	0.000
222	A	128	THR	0	-0.068	-0.055	56.476	0.103	0.103	0.000	0.000	0.000	0.000
223	A	129	VAL	0	-0.055	-0.018	54.837	0.097	0.097	0.000	0.000	0.000	0.000
224	A	130	GLY	0	0.061	0.036	54.212	0.042	0.042	0.000	0.000	0.000	0.000
225	A	131	PRO	0	-0.044	-0.033	48.592	-0.033	-0.033	0.000	0.000	0.000	0.000
226	A	132	ILE	0	-0.061	-0.018	48.895	0.110	0.110	0.000	0.000	0.000	0.000
227	A	133	SER	0	0.008	0.000	46.011	-0.097	-0.097	0.000	0.000	0.000	0.000
228	A	134	VAL	0	-0.042	-0.027	42.840	0.142	0.142	0.000	0.000	0.000	0.000
229	A	135	ALA	0	0.042	0.024	40.645	-0.130	-0.130	0.000	0.000	0.000	0.000
230	A	136	ILE	0	-0.031	-0.024	36.984	0.152	0.152	0.000	0.000	0.000	0.000
231	A	137	ASP	-1	-0.747	-0.849	34.173	-9.556	-9.556	0.000	0.000	0.000	0.000
232	A	138	ALA	0	-0.035	-0.019	33.168	0.015	0.015	0.000	0.000	0.000	0.000
233	A	139	GLY	0	0.015	0.005	30.551	-0.341	-0.341	0.000	0.000	0.000	0.000
234	A	140	HIS	1	0.832	0.893	28.828	9.592	9.592	0.000	0.000	0.000	0.000
235	A	141	GLU	-1	-0.875	-0.952	22.777	-13.765	-13.765	0.000	0.000	0.000	0.000
236	A	142	SER	0	-0.025	-0.066	26.248	-0.065	-0.065	0.000	0.000	0.000	0.000
237	A	143	PHE	0	0.013	0.002	28.900	0.262	0.262	0.000	0.000	0.000	0.000
238	A	144	LEU	0	0.039	0.028	24.690	0.078	0.078	0.000	0.000	0.000	0.000
239	A	145	PHE	0	0.000	0.000	21.974	-0.082	-0.082	0.000	0.000	0.000	0.000
240	A	146	TYR	0	-0.001	0.004	27.263	0.082	0.082	0.000	0.000	0.000	0.000
241	A	147	LYS	1	0.896	0.961	30.636	9.630	9.630	0.000	0.000	0.000	0.000
242	A	148	GLU	-1	-0.920	-0.974	32.411	-8.499	-8.499	0.000	0.000	0.000	0.000
243	A	149	GLY	0	0.061	0.037	35.728	-0.144	-0.144	0.000	0.000	0.000	0.000
244	A	150	ILE	0	-0.028	-0.008	38.531	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	151	TYR	0	-0.002	-0.006	32.049	0.009	0.009	0.000	0.000	0.000	0.000
246	A	152	PHE	0	-0.011	-0.033	36.874	0.344	0.344	0.000	0.000	0.000	0.000
247	A	153	GLU	-1	-0.785	-0.864	31.746	-10.275	-10.275	0.000	0.000	0.000	0.000
248	A	154	PRO	0	-0.039	-0.034	34.248	0.235	0.235	0.000	0.000	0.000	0.000
249	A	155	ASP	-1	-0.896	-0.936	31.272	-9.939	-9.939	0.000	0.000	0.000	0.000
250	A	156	CYS	0	-0.121	-0.051	34.690	-0.067	-0.067	0.000	0.000	0.000	0.000
251	A	157	SER	0	0.003	0.012	36.573	0.335	0.335	0.000	0.000	0.000	0.000
252	A	158	SER	0	-0.057	-0.071	38.640	0.013	0.013	0.000	0.000	0.000	0.000
253	A	159	GLU	-1	-0.909	-0.938	41.298	-6.957	-6.957	0.000	0.000	0.000	0.000
254	A	160	ASP	-1	-0.923	-0.966	36.052	-8.729	-8.729	0.000	0.000	0.000	0.000
255	A	161	MET	0	-0.050	-0.010	37.980	-0.099	-0.099	0.000	0.000	0.000	0.000
256	A	162	ASP	-1	-0.744	-0.869	32.645	-9.595	-9.595	0.000	0.000	0.000	0.000
257	A	163	HIS	0	0.012	-0.005	34.609	-0.054	-0.054	0.000	0.000	0.000	0.000
258	A	164	GLY	0	0.028	0.014	36.602	0.222	0.222	0.000	0.000	0.000	0.000
259	A	165	VAL	0	-0.012	-0.012	38.077	-0.112	-0.112	0.000	0.000	0.000	0.000
260	A	166	LEU	0	0.028	0.035	40.812	0.208	0.208	0.000	0.000	0.000	0.000
261	A	167	VAL	0	-0.020	0.001	43.868	-0.082	-0.082	0.000	0.000	0.000	0.000
262	A	168	VAL	0	0.024	-0.008	45.161	0.156	0.156	0.000	0.000	0.000	0.000
263	A	169	GLY	0	0.028	0.002	47.677	0.156	0.156	0.000	0.000	0.000	0.000
264	A	170	TYR	0	-0.059	-0.050	47.993	-0.136	-0.136	0.000	0.000	0.000	0.000
265	A	171	GLY	0	0.038	0.026	48.424	0.146	0.146	0.000	0.000	0.000	0.000
266	A	172	PHE	0	-0.018	-0.020	48.547	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	173	GLU	-1	-0.829	-0.892	43.999	-7.351	-7.351	0.000	0.000	0.000	0.000
268	A	174	SER	0	-0.014	-0.020	48.149	0.040	0.040	0.000	0.000	0.000	0.000
269	A	175	THR	0	-0.015	-0.011	46.636	0.004	0.004	0.000	0.000	0.000	0.000
270	A	176	GLU	-1	-0.918	-0.955	49.951	-5.968	-5.968	0.000	0.000	0.000	0.000
271	A	177	SER	0	-0.036	-0.012	47.321	0.001	0.001	0.000	0.000	0.000	0.000
272	A	178	ASP	-1	-0.834	-0.918	47.231	-6.554	-6.554	0.000	0.000	0.000	0.000
273	A	179	ASN	0	-0.088	-0.050	42.384	-0.238	-0.238	0.000	0.000	0.000	0.000
274	A	180	ASN	0	-0.034	-0.024	45.342	0.013	0.013	0.000	0.000	0.000	0.000
275	A	181	LYS	1	0.823	0.901	47.136	6.256	6.256	0.000	0.000	0.000	0.000
276	A	182	TYR	0	0.018	0.001	43.800	-0.148	-0.148	0.000	0.000	0.000	0.000
277	A	183	TRP	0	0.005	-0.016	44.234	0.274	0.274	0.000	0.000	0.000	0.000
278	A	184	LEU	0	-0.022	-0.013	43.271	-0.198	-0.198	0.000	0.000	0.000	0.000
279	A	185	VAL	0	-0.008	-0.009	40.631	0.158	0.158	0.000	0.000	0.000	0.000
280	A	186	LYS	1	0.878	0.941	40.883	7.223	7.223	0.000	0.000	0.000	0.000
281	A	187	ASN	0	0.025	0.017	33.790	0.127	0.127	0.000	0.000	0.000	0.000
282	A	188	SER	0	0.010	0.003	35.927	0.192	0.192	0.000	0.000	0.000	0.000
283	A	189	TRP	0	-0.006	-0.005	31.021	-0.265	-0.265	0.000	0.000	0.000	0.000
284	A	190	GLY	0	0.017	0.012	32.122	-0.279	-0.279	0.000	0.000	0.000	0.000
285	A	191	GLU	-1	-0.926	-0.980	34.496	-8.221	-8.221	0.000	0.000	0.000	0.000
286	A	192	GLU	-1	-0.885	-0.951	27.589	-11.328	-11.328	0.000	0.000	0.000	0.000
287	A	193	TRP	0	-0.027	0.002	29.517	-0.040	-0.040	0.000	0.000	0.000	0.000
288	A	194	GLY	0	0.021	0.015	31.803	0.329	0.329	0.000	0.000	0.000	0.000
289	A	195	MET	0	-0.067	-0.033	34.034	0.043	0.043	0.000	0.000	0.000	0.000
290	A	196	GLY	0	0.006	0.006	36.066	0.267	0.267	0.000	0.000	0.000	0.000
291	A	197	GLY	0	0.036	0.014	35.828	0.205	0.205	0.000	0.000	0.000	0.000
292	A	198	TYR	0	-0.035	-0.023	36.852	0.211	0.211	0.000	0.000	0.000	0.000
293	A	199	VAL	0	0.023	0.009	36.634	-0.206	-0.206	0.000	0.000	0.000	0.000
294	A	200	LYS	1	0.843	0.936	38.728	7.716	7.716	0.000	0.000	0.000	0.000
295	A	201	MET	0	0.054	0.038	37.560	-0.228	-0.228	0.000	0.000	0.000	0.000
296	A	202	ALA	0	0.013	0.005	40.864	0.252	0.252	0.000	0.000	0.000	0.000
297	A	203	LYS	1	0.767	0.877	42.884	6.380	6.380	0.000	0.000	0.000	0.000
298	A	204	ASP	-1	-0.892	-0.935	46.562	-6.229	-6.229	0.000	0.000	0.000	0.000
299	A	205	ARG	1	0.881	0.950	42.272	7.497	7.497	0.000	0.000	0.000	0.000
300	A	206	ARG	1	0.929	0.956	44.830	6.751	6.751	0.000	0.000	0.000	0.000
301	A	207	ASN	0	0.014	-0.004	45.539	-0.090	-0.090	0.000	0.000	0.000	0.000
302	A	208	HIS	0	0.047	0.037	39.002	-0.238	-0.238	0.000	0.000	0.000	0.000
303	A	210	GLY	0	0.126	0.064	39.656	-0.067	-0.067	0.000	0.000	0.000	0.000
304	A	211	ILE	0	-0.035	0.005	42.301	0.133	0.133	0.000	0.000	0.000	0.000
305	A	212	ALA	0	-0.016	-0.024	43.811	0.117	0.117	0.000	0.000	0.000	0.000
306	A	213	SER	0	-0.057	-0.056	44.539	0.227	0.227	0.000	0.000	0.000	0.000
307	A	214	ALA	0	-0.015	0.004	44.474	0.095	0.095	0.000	0.000	0.000	0.000
308	A	215	ALA	0	0.011	0.022	46.115	-0.086	-0.086	0.000	0.000	0.000	0.000
309	A	216	SER	0	-0.051	-0.045	48.605	0.122	0.122	0.000	0.000	0.000	0.000
310	A	217	TYR	0	0.030	0.007	50.125	-0.072	-0.072	0.000	0.000	0.000	0.000
311	A	218	PRO	0	0.050	0.036	51.511	0.096	0.096	0.000	0.000	0.000	0.000
312	A	219	THR	0	-0.043	-0.024	54.326	0.094	0.094	0.000	0.000	0.000	0.000
313	A	220	VAL	-1	-0.809	-0.885	56.575	-5.265	-5.265	0.000	0.000	0.000	0.000

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