FMO DATABASE

FMODB ID: 2M2GR

Calculation Name: 1QS8-A-Xray547

Preferred Name: Aspartic protease PM4

Target Type: SINGLE PROTEIN

Ligand Name: statine | isovaleric acid | acetate ion

Ligand 3-letter code: STA | IVA | ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QS8

Chain ID: A

ChEMBL ID: CHEMBL6198

UniProt ID: O60989

Base Structure: X-ray

Registration Date: 2025-10-05

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	325
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5155623.552717
FMO2-HF: Nuclear repulsion	5025226.886634
FMO2-HF: Total energy	-130396.666083
FMO2-MP2: Total energy	-130774.960666

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.
-237.073	-233.485	0.754	-1.778	-2.565	-0.013

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 : 0.825 / q_NPA : 0.897

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	ASN	0	-0.011	-0.010	2.440	6.231	9.163	0.754	-1.527	-2.159	-0.011
4	A	4	ASP	-1	-0.819	-0.902	3.964	-37.714	-37.736	0.000	-0.001	0.023	0.000
149	A	150	ASP	-1	-0.900	-0.932	4.575	-41.314	-41.182	-0.001	-0.009	-0.123	0.000
173	A	174	GLU	-1	-0.886	-0.944	3.653	-61.994	-61.448	0.001	-0.241	-0.306	-0.002
5	A	5	VAL	0	-0.034	-0.008	6.024	1.445	1.445	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.018	-0.005	8.760	0.935	0.935	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.889	-0.938	12.566	-20.798	-20.798	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.087	-0.034	14.411	0.788	0.788	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.790	-0.881	17.494	-16.222	-16.222	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.844	-0.942	20.351	-12.294	-12.294	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.001	0.003	23.337	0.297	0.297	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.009	-0.012	26.850	0.267	0.267	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.007	-0.001	26.391	-0.059	-0.059	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.100	-0.037	27.731	0.174	0.174	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.062	-0.021	24.115	0.208	0.208	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.016	0.007	19.945	-0.315	-0.315	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.048	-0.038	21.273	0.476	0.476	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.070	0.029	17.935	-0.744	-0.744	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.915	-0.963	17.338	-15.686	-15.686	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.006	-0.005	17.164	-1.236	-1.236	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.836	-0.903	18.530	-15.815	-15.815	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.019	-0.008	20.866	-0.280	-0.280	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.026	0.020	23.606	0.414	0.414	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.851	-0.925	23.278	-12.497	-12.497	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.069	-0.043	23.796	-0.196	-0.196	0.000	0.000	0.000	0.000
26	A	26	HIS	1	0.763	0.878	19.002	16.184	16.184	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.022	-0.006	22.845	0.326	0.326	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.888	0.936	19.641	15.254	15.254	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.022	-0.022	22.339	0.769	0.769	0.000	0.000	0.000	0.000
30	A	30	MET	0	0.016	0.025	21.984	-0.666	-0.666	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.040	-0.020	20.194	0.626	0.626	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.087	0.044	21.655	-0.485	-0.485	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.026	-0.008	16.756	-0.282	-0.282	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.738	-0.834	20.167	-12.317	-12.317	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.041	-0.028	19.549	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.046	0.030	22.159	0.230	0.230	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.061	-0.066	24.890	0.493	0.493	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.006	0.003	23.981	-0.605	-0.605	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.000	-0.018	25.039	0.259	0.259	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.022	0.032	21.836	-0.201	-0.201	0.000	0.000	0.000	0.000
41	A	41	TRP	0	-0.021	-0.015	24.885	0.486	0.486	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.047	0.029	25.663	-0.329	-0.329	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.016	0.031	28.404	0.357	0.357	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.013	-0.037	31.558	-0.082	-0.082	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.910	0.952	33.710	9.137	9.137	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.775	0.872	35.663	9.243	9.243	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.095	-0.032	35.026	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.071	-0.035	38.196	0.156	0.156	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.030	0.010	38.630	0.089	0.089	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.013	0.002	39.613	-0.091	-0.091	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.075	0.064	37.184	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.095	-0.060	35.579	-0.100	-0.100	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.044	-0.019	34.786	0.061	0.061	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.840	0.932	30.961	9.890	9.890	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.078	-0.052	27.125	0.385	0.385	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.034	-0.019	29.627	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.051	-0.048	27.679	0.100	0.100	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.879	-0.936	30.267	-8.859	-8.859	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.036	0.001	31.537	-0.090	-0.090	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.150	-0.081	32.748	0.065	0.065	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.877	0.931	30.849	10.272	10.272	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.013	-0.002	27.534	-0.260	-0.260	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.855	0.908	28.843	10.525	10.525	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.034	-0.027	26.023	0.095	0.095	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.038	-0.014	28.109	0.083	0.083	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.833	-0.901	28.341	-10.958	-10.958	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.926	0.960	31.766	8.198	8.198	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.817	-0.891	33.339	-9.275	-9.275	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.062	-0.044	35.227	0.307	0.307	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.090	-0.058	36.159	0.350	0.350	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.928	0.949	36.458	7.252	7.252	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.016	-0.007	33.396	0.061	0.061	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.815	-0.888	36.199	-8.109	-8.109	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.019	-0.016	30.347	-0.077	-0.077	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.018	-0.011	33.790	0.056	0.056	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.032	0.019	27.641	-0.100	-0.100	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.005	-0.009	32.671	0.286	0.286	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.037	-0.025	33.423	0.136	0.136	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.042	0.040	35.191	0.089	0.089	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.072	-0.043	35.086	-0.320	-0.320	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.007	0.022	32.019	0.099	0.099	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.843	0.910	35.483	7.805	7.805	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.056	0.018	35.036	-0.072	-0.072	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.134	-0.044	35.101	0.329	0.329	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.025	0.015	30.297	-0.250	-0.250	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.046	-0.037	30.827	0.481	0.481	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.867	0.924	26.267	11.478	11.478	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.673	-0.774	26.234	-11.699	-11.699	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.055	-0.016	20.063	-0.343	-0.343	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.066	0.035	19.042	0.299	0.299	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.076	-0.033	15.669	-0.439	-0.439	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.036	0.023	14.419	0.993	0.993	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.098	0.071	11.193	-1.209	-1.209	0.000	0.000	0.000	0.000
94	A	95	HIS	1	0.773	0.876	5.696	44.788	44.788	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.032	-0.004	9.202	-0.151	-0.151	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.000	-0.034	12.628	1.883	1.883	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.045	-0.019	16.428	-0.206	-0.206	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.012	0.001	19.299	0.260	0.260	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.009	-0.021	21.390	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.908	0.959	23.538	10.617	10.617	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.001	0.001	25.517	-0.289	-0.289	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.017	-0.002	27.322	0.451	0.451	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.665	-0.805	30.045	-9.841	-9.841	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.003	0.007	31.956	0.362	0.362	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.080	-0.063	33.900	0.016	0.016	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.848	-0.940	37.355	-7.758	-7.758	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.037	-0.002	34.300	-0.262	-0.262	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.822	-0.897	37.187	-7.831	-7.831	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.918	-0.954	39.516	-7.870	-7.870	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.013	0.018	32.084	-0.128	-0.128	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.798	-0.852	36.355	-8.776	-8.776	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.079	-0.050	38.947	0.151	0.151	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.030	0.010	33.039	-0.092	-0.092	0.000	0.000	0.000	0.000
114	A	115	TYR	0	-0.015	-0.024	30.743	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.023	-0.060	33.631	-0.213	-0.213	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.150	-0.066	34.994	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.009	0.006	30.007	-0.094	-0.094	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.909	-0.965	27.190	-11.279	-11.279	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.018	0.010	26.023	-0.464	-0.464	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.756	-0.852	26.675	-11.228	-11.228	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.028	0.007	26.423	0.518	0.518	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.024	0.002	24.396	-0.286	-0.286	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.001	-0.006	17.986	0.158	0.158	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.010	0.015	21.411	-0.288	-0.288	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.048	-0.035	16.746	-0.575	-0.575	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.061	0.047	20.062	-0.291	-0.291	0.000	0.000	0.000	0.000
127	A	128	TRP	0	-0.026	-0.007	21.142	-0.541	-0.541	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.864	0.912	24.145	11.789	11.789	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.930	-0.948	26.289	-10.136	-10.136	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.069	-0.015	26.170	0.351	0.351	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.047	-0.015	26.830	0.038	0.038	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.032	0.008	28.785	0.364	0.364	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.031	-0.027	30.894	-0.209	-0.209	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.069	-0.033	29.888	0.028	0.028	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.008	-0.004	24.569	0.033	0.033	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.792	-0.874	22.836	-12.337	-12.337	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.069	0.044	19.721	-0.272	-0.272	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.043	0.024	16.674	-0.544	-0.544	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.024	0.016	12.997	-0.793	-0.793	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.019	0.012	14.790	-0.913	-0.913	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.901	-0.951	17.007	-14.947	-14.947	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.036	-0.027	12.549	-0.142	-0.142	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.873	0.956	11.546	22.296	22.296	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.018	-0.012	13.981	-0.127	-0.127	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.100	-0.061	16.450	0.403	0.403	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.086	-0.047	12.877	-1.129	-1.129	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.880	0.936	11.168	19.438	19.438	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.012	0.021	7.878	-3.006	-3.006	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.104	-0.064	8.025	5.170	5.170	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.037	0.022	10.711	-1.056	-1.056	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.027	-0.004	9.840	1.454	1.454	0.000	0.000	0.000	0.000
153	A	154	PHE	0	-0.003	-0.001	11.241	-2.351	-2.351	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.055	-0.026	10.176	0.791	0.791	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.059	0.020	12.710	-0.859	-0.859	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.059	-0.042	13.485	0.369	0.369	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.038	0.020	15.229	-0.420	-0.420	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.026	-0.010	18.553	-0.356	-0.356	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.021	-0.003	20.021	0.577	0.577	0.000	0.000	0.000	0.000
160	A	161	HIS	0	0.029	0.019	22.977	-0.235	-0.235	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.937	-0.973	25.094	-11.418	-11.418	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.081	-0.025	22.070	0.023	0.023	0.000	0.000	0.000	0.000
163	A	164	HIS	1	0.775	0.869	17.736	15.840	15.840	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.089	0.058	16.203	0.486	0.486	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.020	0.016	16.095	-0.155	-0.155	0.000	0.000	0.000	0.000
166	A	167	TYR	0	-0.113	-0.080	10.954	-1.387	-1.387	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.021	0.040	12.712	0.400	0.400	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.049	-0.032	6.230	-3.291	-3.291	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.031	-0.001	8.273	2.201	2.201	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.020	0.004	7.123	-4.881	-4.881	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.041	0.006	5.986	0.537	0.537	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.005	0.003	7.014	1.052	1.052	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.909	-0.963	7.091	-23.393	-23.393	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.806	0.908	6.510	41.692	41.692	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.030	0.014	8.833	1.019	1.019	0.000	0.000	0.000	0.000
177	A	178	TYR	0	0.017	0.020	10.810	0.785	0.785	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.926	-0.964	14.830	-14.698	-14.698	0.000	0.000	0.000	0.000
179	A	180	GLY	0	-0.037	-0.021	17.543	0.209	0.209	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.055	-0.049	15.871	-1.513	-1.513	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.011	0.023	12.860	0.639	0.639	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.006	0.008	17.176	0.049	0.049	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.006	-0.024	14.643	-0.565	-0.565	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.770	-0.829	21.153	-10.991	-10.991	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.817	0.911	23.355	11.744	11.744	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.039	-0.002	22.486	0.365	0.365	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.045	-0.036	25.976	0.117	0.117	0.000	0.000	0.000	0.000
188	A	189	HIS	1	0.824	0.886	28.558	10.118	10.118	0.000	0.000	0.000	0.000
189	A	190	ASP	0	-0.036	-0.032	25.318	-0.237	-0.237	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.029	-0.008	26.721	0.090	0.090	0.000	0.000	0.000	0.000
191	A	192	TYR	0	0.057	0.024	26.118	-0.260	-0.260	0.000	0.000	0.000	0.000
192	A	193	TRP	0	-0.007	-0.026	18.589	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.017	-0.020	24.023	0.060	0.060	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.024	0.002	24.872	-0.073	-0.073	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.830	-0.885	28.125	-9.177	-9.177	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.035	-0.024	27.503	-0.215	-0.215	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.865	-0.927	31.885	-8.444	-8.444	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.007	0.010	33.576	-0.182	-0.182	0.000	0.000	0.000	0.000
199	A	200	HIS	1	0.848	0.908	35.259	8.697	8.697	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.071	0.035	34.601	-0.187	-0.187	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.072	0.029	38.321	0.259	0.259	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.907	0.935	40.322	6.796	6.796	0.000	0.000	0.000	0.000
203	A	204	GLN	0	-0.058	-0.021	41.967	0.143	0.143	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.009	0.007	39.408	-0.266	-0.266	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.029	-0.007	38.009	0.264	0.264	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.948	-0.974	37.486	-7.858	-7.858	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.791	0.871	34.855	8.908	8.908	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.027	0.034	34.775	0.046	0.046	0.000	0.000	0.000	0.000
209	A	210	ASN	0	0.013	0.004	31.923	-0.523	-0.523	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.000	-0.002	28.399	0.105	0.105	0.000	0.000	0.000	0.000
211	A	212	ILE	0	0.011	0.005	26.933	-0.355	-0.355	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.016	-0.005	21.920	0.137	0.137	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.823	-0.901	23.780	-12.201	-12.201	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.021	-0.022	20.497	0.267	0.267	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.011	0.015	22.562	-0.122	-0.122	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.081	-0.050	25.426	0.657	0.657	0.000	0.000	0.000	0.000
217	A	218	THR	0	0.033	0.016	27.315	-0.066	-0.066	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.082	-0.045	28.788	0.232	0.232	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.012	-0.001	28.994	-0.273	-0.273	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.009	-0.002	31.872	0.309	0.309	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.016	0.006	34.088	-0.122	-0.122	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.049	0.039	36.926	0.130	0.130	0.000	0.000	0.000	0.000
223	A	224	SER	0	0.010	-0.048	40.191	0.063	0.063	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.930	-0.947	43.076	-6.583	-6.583	0.000	0.000	0.000	0.000
225	A	226	PHE	0	0.004	0.005	38.699	0.174	0.174	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.080	0.037	38.473	0.081	0.081	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.018	-0.014	41.803	0.051	0.051	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.739	0.851	45.405	6.896	6.896	0.000	0.000	0.000	0.000
229	A	230	PHE	0	0.034	0.021	39.038	0.115	0.115	0.000	0.000	0.000	0.000
230	A	231	PHE	0	0.034	-0.007	39.604	0.051	0.051	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.025	-0.004	44.915	0.104	0.104	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.082	-0.049	47.613	0.227	0.227	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.019	0.024	42.279	0.035	0.035	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.032	-0.011	46.074	0.011	0.011	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.008	0.031	42.291	-0.044	-0.044	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.021	-0.007	45.491	0.109	0.109	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.897	0.960	44.133	6.934	6.934	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.023	0.011	44.459	0.196	0.196	0.000	0.000	0.000	0.000
239	A	240	PRO	0	-0.020	-0.021	46.588	-0.051	-0.051	0.000	0.000	0.000	0.000
240	A	241	PHE	0	-0.020	-0.034	47.769	-0.036	-0.036	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.018	0.034	43.264	-0.082	-0.082	0.000	0.000	0.000	0.000
242	A	243	PRO	0	-0.024	-0.008	38.782	0.123	0.123	0.000	0.000	0.000	0.000
243	A	244	PHE	0	0.058	0.027	37.306	-0.139	-0.139	0.000	0.000	0.000	0.000
244	A	245	TYR	0	0.050	0.008	40.244	0.279	0.279	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.016	0.018	40.938	-0.181	-0.181	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.010	-0.011	42.216	0.191	0.191	0.000	0.000	0.000	0.000
247	A	248	THR	0	0.011	0.012	43.873	-0.088	-0.088	0.000	0.000	0.000	0.000
248	A	249	CYS	0	0.011	0.027	39.341	-0.304	-0.304	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.886	-0.941	41.399	-6.968	-6.968	0.000	0.000	0.000	0.000
250	A	251	ASN	0	-0.058	-0.042	43.173	0.119	0.119	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.857	0.929	42.253	6.677	6.677	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.937	-0.970	42.546	-6.920	-6.920	0.000	0.000	0.000	0.000
253	A	254	MET	0	-0.028	0.007	39.507	0.041	0.041	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.026	0.004	38.931	-0.116	-0.116	0.000	0.000	0.000	0.000
255	A	256	THR	0	0.036	0.014	32.843	-0.122	-0.122	0.000	0.000	0.000	0.000
256	A	257	LEU	0	-0.062	-0.008	32.760	0.210	0.210	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.887	-0.946	32.186	-9.138	-9.138	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.017	0.000	29.266	0.245	0.245	0.000	0.000	0.000	0.000
259	A	260	LYS	1	0.834	0.909	29.669	8.826	8.826	0.000	0.000	0.000	0.000
260	A	261	SER	0	0.053	0.015	27.431	0.216	0.216	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.044	-0.027	30.529	0.190	0.190	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.051	-0.024	27.124	0.468	0.468	0.000	0.000	0.000	0.000
263	A	264	ASN	0	-0.007	-0.010	24.847	-0.048	-0.048	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.060	-0.041	27.447	0.582	0.582	0.000	0.000	0.000	0.000
265	A	266	TYR	0	-0.029	-0.006	23.154	-0.434	-0.434	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.032	-0.037	27.425	0.253	0.253	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.007	0.008	27.600	-0.404	-0.404	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.735	-0.837	29.521	-10.046	-10.046	0.000	0.000	0.000	0.000
269	A	270	PRO	0	0.024	-0.007	32.228	-0.213	-0.213	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.949	-0.970	30.093	-10.138	-10.138	0.000	0.000	0.000	0.000
271	A	272	TYR	0	0.023	0.012	25.419	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	273	TYR	0	-0.060	-0.060	30.324	-0.054	-0.054	0.000	0.000	0.000	0.000
273	A	274	MET	0	-0.023	0.006	33.040	0.387	0.387	0.000	0.000	0.000	0.000
274	A	275	ASN	0	0.007	-0.001	31.967	-0.270	-0.270	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.069	0.013	35.798	0.201	0.201	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.046	-0.015	38.018	-0.115	-0.115	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.035	-0.019	40.440	0.009	0.009	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.907	-0.951	36.924	-8.640	-8.640	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.089	-0.049	39.880	0.028	0.028	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.921	-0.976	43.059	-6.678	-6.678	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.887	-0.934	39.753	-8.000	-8.000	0.000	0.000	0.000	0.000
282	A	283	THR	0	-0.055	-0.018	42.735	0.018	0.018	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.034	-0.028	44.201	0.054	0.054	0.000	0.000	0.000	0.000
284	A	286	MET	0	0.001	-0.005	34.373	0.237	0.237	0.000	0.000	0.000	0.000
285	A	287	ILE	0	-0.013	-0.017	37.486	-0.146	-0.146	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.003	0.007	31.437	0.186	0.186	0.000	0.000	0.000	0.000
287	A	289	MET	0	-0.045	-0.028	33.367	-0.154	-0.154	0.000	0.000	0.000	0.000
288	A	290	LEU	0	0.012	0.013	35.518	0.247	0.247	0.000	0.000	0.000	0.000
289	A	291	PRO	0	-0.044	-0.015	36.783	-0.130	-0.130	0.000	0.000	0.000	0.000
290	A	292	VAL	0	0.013	-0.013	35.250	0.009	0.009	0.000	0.000	0.000	0.000
291	A	293	ASP	-1	-0.837	-0.873	37.700	-7.598	-7.598	0.000	0.000	0.000	0.000
292	A	294	ILE	0	0.008	0.014	33.612	0.085	0.085	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.796	-0.871	37.182	-8.315	-8.315	0.000	0.000	0.000	0.000
294	A	296	SER	0	-0.037	-0.026	39.912	-0.071	-0.071	0.000	0.000	0.000	0.000
295	A	297	ASN	0	-0.057	-0.055	37.053	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	298	THR	0	-0.009	-0.014	33.059	-0.260	-0.260	0.000	0.000	0.000	0.000
297	A	299	PHE	0	-0.027	-0.018	32.815	0.255	0.255	0.000	0.000	0.000	0.000
298	A	300	ILE	0	-0.001	0.009	28.348	-0.227	-0.227	0.000	0.000	0.000	0.000
299	A	301	LEU	0	-0.021	-0.015	26.458	0.229	0.229	0.000	0.000	0.000	0.000
300	A	302	GLY	0	0.091	0.047	25.833	-0.430	-0.430	0.000	0.000	0.000	0.000
301	A	303	ASP	-1	-0.804	-0.924	23.820	-12.920	-12.920	0.000	0.000	0.000	0.000
302	A	304	PRO	0	-0.099	-0.057	25.115	-0.200	-0.200	0.000	0.000	0.000	0.000
303	A	305	PHE	0	0.021	0.010	23.155	-0.025	-0.025	0.000	0.000	0.000	0.000
304	A	306	MET	0	-0.027	-0.012	19.303	-0.138	-0.138	0.000	0.000	0.000	0.000
305	A	307	ARG	1	0.964	0.996	20.852	11.258	11.258	0.000	0.000	0.000	0.000
306	A	308	LYS	1	0.773	0.895	22.908	11.217	11.217	0.000	0.000	0.000	0.000
307	A	309	TYR	0	-0.035	-0.029	20.630	-0.118	-0.118	0.000	0.000	0.000	0.000
308	A	310	PHE	0	0.038	0.022	11.315	-0.387	-0.387	0.000	0.000	0.000	0.000
309	A	311	THR	0	0.000	-0.007	16.421	0.460	0.460	0.000	0.000	0.000	0.000
310	A	312	VAL	0	-0.049	-0.023	13.293	-1.384	-1.384	0.000	0.000	0.000	0.000
311	A	313	PHE	0	0.039	0.019	14.932	1.384	1.384	0.000	0.000	0.000	0.000
312	A	314	ASP	-1	-0.817	-0.927	14.842	-20.207	-20.207	0.000	0.000	0.000	0.000
313	A	315	TYR	0	-0.003	-0.039	16.257	0.873	0.873	0.000	0.000	0.000	0.000
314	A	316	ASP	-1	-0.867	-0.927	14.722	-17.866	-17.866	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.832	0.913	14.745	19.214	19.214	0.000	0.000	0.000	0.000
316	A	318	GLU	-1	-0.824	-0.852	19.190	-11.347	-11.347	0.000	0.000	0.000	0.000
317	A	319	SER	0	-0.035	-0.047	19.739	0.926	0.926	0.000	0.000	0.000	0.000
318	A	320	VAL	0	0.016	0.025	19.293	-0.744	-0.744	0.000	0.000	0.000	0.000
319	A	321	GLY	0	-0.032	-0.018	17.568	0.469	0.469	0.000	0.000	0.000	0.000
320	A	322	PHE	0	0.020	-0.004	18.413	-0.323	-0.323	0.000	0.000	0.000	0.000
321	A	323	ALA	0	-0.011	-0.004	16.433	0.061	0.061	0.000	0.000	0.000	0.000
322	A	324	ILE	0	0.031	0.026	18.587	0.067	0.067	0.000	0.000	0.000	0.000
323	A	325	ALA	0	0.031	0.005	17.286	-1.006	-1.006	0.000	0.000	0.000	0.000
324	A	326	LYS	1	0.852	0.934	13.558	20.469	20.469	0.000	0.000	0.000	0.000
325	A	327	ASN	-1	-0.876	-0.907	16.988	-14.379	-14.379	0.000	0.000	0.000	0.000

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