FMO DATABASE

FMODB ID: 5YLZZ

Calculation Name: 1AE5-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AE5

Chain ID: A

ChEMBL ID:

UniProt ID: P20160

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	221
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2644604.331167
FMO2-HF: Nuclear repulsion	2558107.898652
FMO2-HF: Total energy	-86496.432515
FMO2-MP2: Total energy	-86744.262988

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:ILE)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
15.845	32.168	41.097	-23.84	-33.575	-0.252

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.735 / q_NPA : 0.875

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	GLY	0	0.033	0.014	2.739	-0.348	1.821	0.802	-1.243	-1.728	-0.006
4	A	4	GLY	0	-0.009	0.015	2.507	3.331	4.211	0.753	-0.649	-0.984	0.001
5	A	5	ARG	1	0.943	0.981	3.229	25.467	25.045	0.034	0.527	-0.139	0.000
124	A	125	VAL	0	0.058	0.046	2.440	-0.551	-0.117	1.272	-0.308	-1.398	0.000
125	A	126	ALA	0	-0.004	-0.017	2.445	-5.746	-4.330	0.678	-0.810	-1.284	-0.003
126	A	127	GLY	0	0.070	0.048	2.627	2.021	2.897	0.740	-0.188	-1.429	-0.003
127	A	128	TRP	0	-0.037	-0.029	3.339	-4.666	-4.124	0.086	-0.035	-0.592	-0.002
128	A	129	GLY	0	0.054	0.033	2.960	7.619	8.323	0.138	-0.265	-0.576	-0.001
129	A	130	SER	0	-0.058	-0.039	2.160	-23.297	-23.491	5.936	-2.998	-2.744	-0.034
130	A	131	GLN	0	-0.003	-0.021	2.029	-29.909	-29.106	4.187	-2.643	-2.347	-0.034
131	A	132	ARG	1	0.969	0.984	4.583	32.352	32.474	-0.001	-0.016	-0.104	0.000
137	A	138	SER	0	-0.066	-0.033	4.451	6.821	6.894	-0.001	-0.006	-0.066	0.000
141	A	142	ARG	1	0.846	0.910	2.130	49.651	50.326	1.840	-0.808	-1.707	0.000
142	A	143	PHE	0	0.024	0.014	2.687	-5.403	-3.410	0.809	-0.902	-1.899	-0.011
143	A	144	VAL	0	-0.022	-0.012	2.522	0.327	0.992	2.064	-0.452	-2.277	-0.003
144	A	145	ASN	0	0.023	0.019	3.972	-0.356	-0.243	0.002	0.003	-0.118	0.000
167	A	169	GLY	0	0.051	0.042	3.093	4.946	5.435	0.020	-0.136	-0.373	0.000
168	A	170	ILE	0	-0.010	0.000	2.296	-28.502	-24.482	4.451	-4.079	-4.392	-0.041
169	A	171	CYS	0	0.012	0.013	3.202	11.668	12.180	0.016	0.044	-0.571	-0.002
170	A	172	ASN	0	0.057	0.005	4.590	0.811	0.913	-0.001	-0.004	-0.097	0.000
171	A	173	GLY	0	0.040	0.023	5.106	-6.624	-6.603	-0.001	-0.002	-0.018	0.000
172	A	174	ASP	-1	-0.812	-0.894	1.895	-133.941	-134.076	17.188	-8.751	-8.302	-0.112
173	A	175	GLY	0	0.071	0.042	4.767	3.428	3.526	-0.001	-0.025	-0.071	0.000
175	A	177	THR	0	-0.085	-0.042	2.860	2.551	2.918	0.086	-0.094	-0.359	-0.001
6	A	6	LYS	1	0.898	0.956	5.603	19.259	19.259	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.066	0.035	7.000	2.088	2.088	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.971	0.988	8.736	17.927	17.927	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.003	-0.021	11.763	-0.875	-0.875	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.937	0.961	13.535	16.000	16.000	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.003	0.029	9.417	0.509	0.509	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.011	-0.003	7.246	-0.590	-0.590	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.005	0.003	10.645	-1.008	-1.008	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.081	0.060	9.024	0.420	0.420	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.052	-0.020	6.582	-0.382	-0.382	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.011	0.011	10.495	1.455	1.455	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.096	-0.064	10.097	-1.965	-1.965	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.037	0.021	11.268	2.247	2.247	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.022	-0.037	12.665	-0.430	-0.430	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.058	0.030	15.132	1.614	1.614	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.049	0.022	17.827	-0.451	-0.451	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.023	0.000	17.799	0.036	0.036	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.846	0.924	13.768	19.046	19.046	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.009	-0.001	7.013	3.293	3.293	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.060	-0.038	10.211	-1.106	-1.106	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.115	-0.043	8.823	-2.952	-2.952	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.004	0.013	7.267	0.390	0.390	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.068	0.040	8.308	1.896	1.896	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.040	-0.023	9.800	-1.369	-1.369	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.022	0.005	11.960	0.835	0.835	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.019	-0.002	15.268	-0.203	-0.203	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.098	0.047	17.568	0.297	0.297	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.020	0.015	20.407	-0.466	-0.466	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.885	0.941	22.556	10.583	10.583	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.067	0.023	19.928	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.029	-0.012	13.799	-0.528	-0.528	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.015	0.020	12.838	0.644	0.644	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.017	-0.037	11.101	-1.698	-1.698	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.040	0.023	11.422	0.852	0.852	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.002	-0.004	13.151	0.311	0.311	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.005	-0.025	13.608	-0.089	-0.089	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.015	-0.017	14.219	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.072	0.057	17.864	0.419	0.419	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.002	0.009	17.019	0.547	0.547	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.027	-0.023	16.668	-0.319	-0.319	0.000	0.000	0.000	0.000
46	A	47	ASN	0	0.032	0.017	19.615	-0.407	-0.407	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.086	0.044	19.984	-0.206	-0.206	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.014	-0.001	21.016	-0.250	-0.250	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.027	-0.008	22.936	0.405	0.405	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.045	-0.011	17.806	-0.693	-0.693	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.036	-0.021	18.225	0.532	0.532	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.042	0.023	15.438	-1.467	-1.467	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.037	-0.023	14.588	0.997	0.997	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.086	0.047	13.991	-1.706	-1.706	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.071	0.032	14.812	0.604	0.604	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.056	-0.013	12.573	0.771	0.771	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.040	-0.063	10.751	-0.670	-0.670	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.791	-0.877	11.131	-22.978	-22.978	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.082	0.027	9.108	2.058	2.058	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.889	0.950	12.882	20.377	20.377	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.852	0.929	15.421	18.054	18.054	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.987	0.971	17.949	13.514	13.514	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.740	-0.856	15.497	-19.741	-19.741	0.000	0.000	0.000	0.000
64	A	65	ARG	1	1.031	1.008	19.974	11.945	11.945	0.000	0.000	0.000	0.000
65	A	66	GLN	0	0.029	0.029	22.993	0.015	0.015	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.075	-0.035	17.296	0.193	0.193	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.817	0.906	15.232	18.311	18.311	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.005	0.000	18.551	1.143	1.143	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.027	-0.012	18.750	-1.056	-1.056	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.016	0.003	19.476	0.728	0.728	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.037	0.018	20.872	-0.794	-0.794	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.026	-0.015	18.553	-0.052	-0.052	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.047	-0.034	22.521	0.307	0.307	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.030	0.026	24.318	0.309	0.309	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.013	-0.009	20.560	-0.674	-0.674	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.003	0.007	21.513	0.703	0.703	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.841	-0.918	20.707	-13.286	-13.286	0.000	0.000	0.000	0.000
78	A	79	ASN	0	0.003	-0.002	21.668	0.820	0.820	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.054	0.033	23.518	0.063	0.063	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.052	-0.050	17.792	-0.474	-0.474	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.787	-0.896	21.808	-12.435	-12.435	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.031	-0.024	20.218	-0.656	-0.656	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.080	-0.030	20.840	-0.262	-0.262	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.004	-0.002	21.326	-0.657	-0.657	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.019	-0.006	16.137	-1.489	-1.489	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.014	-0.001	17.625	-0.565	-0.565	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.034	-0.009	19.207	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.735	-0.795	13.932	-20.400	-20.400	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.041	-0.013	14.502	-1.436	-1.436	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.029	-0.011	15.655	1.182	1.182	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.014	-0.001	16.247	-0.993	-0.993	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.013	-0.015	15.986	0.473	0.473	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.027	0.010	19.408	0.056	0.056	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.019	-0.015	18.716	-0.246	-0.246	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.795	-0.881	22.717	-11.774	-11.774	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.799	0.879	23.793	12.794	12.794	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.865	-0.919	24.557	-11.042	-11.042	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.020	-0.016	21.200	0.084	0.084	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.007	0.001	23.145	0.428	0.428	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.037	0.024	20.740	-0.650	-0.650	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.016	0.002	20.824	0.322	0.322	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.018	0.003	20.340	-0.232	-0.232	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.133	-0.090	16.915	-0.314	-0.314	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.009	0.020	16.068	-1.204	-1.204	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.019	0.002	16.665	0.613	0.613	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.037	0.024	16.675	-0.662	-0.662	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.047	-0.020	11.235	-0.082	-0.082	0.000	0.000	0.000	0.000
108	A	109	PRO	0	0.009	0.006	15.402	0.250	0.250	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.055	0.015	16.293	-0.916	-0.916	0.000	0.000	0.000	0.000
110	A	111	PRO	0	-0.004	0.008	16.569	0.663	0.663	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.029	0.020	19.660	0.182	0.182	0.000	0.000	0.000	0.000
112	A	113	GLN	0	0.042	0.009	22.333	-0.659	-0.659	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.042	-0.024	23.524	0.054	0.054	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.020	0.012	21.172	0.122	0.122	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.028	-0.030	19.986	-0.424	-0.424	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.015	0.000	15.075	-0.101	-0.101	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.875	-0.924	18.269	-12.438	-12.438	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.018	0.012	17.561	-0.749	-0.749	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.015	-0.006	16.859	0.548	0.548	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.013	-0.022	15.216	0.106	0.106	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.855	0.930	12.735	14.647	14.647	0.000	0.000	0.000	0.000
122	A	123	CYS	0	-0.013	0.008	9.837	0.124	0.124	0.000	0.000	0.000	0.000
123	A	124	GLN	0	-0.075	-0.051	7.262	-1.200	-1.200	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.109	0.038	6.915	-2.993	-2.993	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.025	0.022	8.953	2.332	2.332	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.075	-0.024	8.117	2.362	2.362	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.948	0.961	8.194	22.890	22.890	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.026	0.016	6.001	-3.844	-3.844	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.840	0.879	6.120	22.366	22.366	0.000	0.000	0.000	0.000
139	A	140	PHE	0	-0.010	0.004	8.415	2.807	2.807	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.061	0.065	5.920	-4.883	-4.883	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.016	-0.009	5.901	-1.108	-1.108	0.000	0.000	0.000	0.000
146	A	147	THR	0	0.001	-0.005	8.641	1.270	1.270	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.029	0.019	12.056	-1.153	-1.153	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.033	-0.027	13.576	0.430	0.430	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.050	0.018	15.941	0.197	0.197	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.846	-0.922	18.697	-13.793	-13.793	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.858	-0.918	20.541	-13.226	-13.226	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.103	-0.058	17.720	-0.500	-0.500	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.058	-0.005	12.256	-2.486	-2.486	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.867	0.897	17.321	16.551	16.551	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.069	0.023	19.196	-0.611	-0.611	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.006	0.008	19.083	-0.664	-0.664	0.000	0.000	0.000	0.000
157	A	158	ASN	0	0.016	-0.006	14.186	0.066	0.066	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.037	0.036	13.066	0.900	0.900	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.013	-0.005	7.912	0.188	0.188	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.078	0.036	9.264	-0.519	-0.519	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.055	-0.018	6.902	-0.406	-0.406	0.000	0.000	0.000	0.000
162	A	164	LEU	0	0.064	0.032	9.879	0.845	0.845	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.033	-0.012	9.004	0.562	0.562	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.976	0.983	11.182	17.621	17.621	0.000	0.000	0.000	0.000
165	A	167	ARG	1	0.894	0.951	8.251	25.297	25.297	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.020	-0.005	4.853	-0.489	-0.489	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.077	0.011	7.958	0.072	0.072	0.000	0.000	0.000	0.000
176	A	178	PRO	0	-0.006	0.002	6.347	0.556	0.556	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.036	-0.019	6.224	-3.330	-3.330	0.000	0.000	0.000	0.000
178	A	180	VAL	0	-0.026	-0.017	8.237	1.975	1.975	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.871	-0.945	13.210	-13.760	-13.760	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.026	-0.009	14.592	0.641	0.641	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.002	0.003	15.487	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.001	-0.017	12.335	-1.162	-1.162	0.000	0.000	0.000	0.000
183	A	186	HIS	0	0.051	0.012	13.058	0.426	0.426	0.000	0.000	0.000	0.000
184	A	187	GLY	0	-0.024	-0.008	11.141	0.590	0.590	0.000	0.000	0.000	0.000
185	A	188	VAL	0	-0.003	0.007	9.513	-1.280	-1.280	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.054	-0.023	5.932	0.772	0.772	0.000	0.000	0.000	0.000
187	A	190	SER	0	-0.012	-0.015	8.050	0.311	0.311	0.000	0.000	0.000	0.000
188	A	191	PHE	0	0.010	0.001	10.116	-1.163	-1.163	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.044	-0.014	8.172	-0.186	-0.186	0.000	0.000	0.000	0.000
190	A	193	LEU	0	0.064	0.042	10.701	0.537	0.537	0.000	0.000	0.000	0.000
191	A	194	GLY	0	-0.001	0.006	13.558	0.613	0.613	0.000	0.000	0.000	0.000
192	A	195	PRO	0	-0.065	-0.043	11.325	-1.720	-1.720	0.000	0.000	0.000	0.000
193	A	197	GLY	0	0.001	-0.003	6.820	0.358	0.358	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.866	0.926	7.426	21.731	21.731	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.039	0.050	10.157	1.185	1.185	0.000	0.000	0.000	0.000
196	A	200	PRO	0	0.027	0.004	11.196	0.985	0.985	0.000	0.000	0.000	0.000
197	A	201	ASP	-1	-0.832	-0.945	6.260	-38.585	-38.585	0.000	0.000	0.000	0.000
198	A	202	PHE	0	0.006	0.004	9.613	1.440	1.440	0.000	0.000	0.000	0.000
199	A	203	PHE	0	-0.010	-0.016	5.444	-2.422	-2.422	0.000	0.000	0.000	0.000
200	A	204	THR	0	-0.015	-0.014	11.127	1.309	1.309	0.000	0.000	0.000	0.000
201	A	205	ARG	1	0.870	0.925	13.854	14.011	14.011	0.000	0.000	0.000	0.000
202	A	206	VAL	0	0.028	0.016	13.729	0.919	0.919	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.013	0.012	16.610	0.592	0.592	0.000	0.000	0.000	0.000
204	A	208	LEU	0	-0.029	-0.009	19.613	0.624	0.624	0.000	0.000	0.000	0.000
205	A	209	PHE	0	-0.003	0.005	18.472	0.405	0.405	0.000	0.000	0.000	0.000
206	A	210	ARG	1	0.797	0.885	21.107	12.216	12.216	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.810	-0.921	22.318	-10.498	-10.498	0.000	0.000	0.000	0.000
208	A	212	TRP	0	-0.049	-0.015	19.884	-0.029	-0.029	0.000	0.000	0.000	0.000
209	A	213	ILE	0	-0.020	-0.017	18.403	-0.054	-0.054	0.000	0.000	0.000	0.000
210	A	214	ASP	-1	-0.803	-0.883	22.592	-11.546	-11.546	0.000	0.000	0.000	0.000
211	A	215	GLY	0	0.029	0.022	25.380	0.326	0.326	0.000	0.000	0.000	0.000
212	A	216	VAL	0	0.019	0.012	23.685	0.248	0.248	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.092	-0.047	21.398	0.075	0.075	0.000	0.000	0.000	0.000
214	A	218	ASN	0	-0.092	-0.061	25.404	0.341	0.341	0.000	0.000	0.000	0.000
215	A	219	ASN	0	-0.079	-0.028	28.524	0.639	0.639	0.000	0.000	0.000	0.000
216	A	220	PRO	0	-0.007	-0.001	27.603	-0.173	-0.173	0.000	0.000	0.000	0.000
217	A	221	GLY	0	0.030	0.009	28.619	0.388	0.388	0.000	0.000	0.000	0.000
218	A	222	PRO	0	-0.082	-0.046	29.049	-0.265	-0.265	0.000	0.000	0.000	0.000
219	A	223	GLY	0	0.032	0.029	29.744	-0.250	-0.250	0.000	0.000	0.000	0.000
220	A	224	PRO	0	-0.060	-0.047	31.760	0.176	0.176	0.000	0.000	0.000	0.000
221	A	225	ALA	-1	-0.935	-0.942	33.892	-8.447	-8.447	0.000	0.000	0.000	0.000

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