FMO DATABASE

FMODB ID: 4YL2N

Calculation Name: 2D2E-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2D2E

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SH92

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	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3043421.301157
FMO2-HF: Nuclear repulsion	2950221.166396
FMO2-HF: Total energy	-93200.134761
FMO2-MP2: Total energy	-93476.590658

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-207.248	-205.997	15.836	-10.169	-6.92	-0.109

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.742 / q_NPA : 0.846

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	4	LEU	0	0.036	0.041	3.870	-4.083	-1.965	-0.026	-1.174	-0.919	-0.003
26	A	27	PRO	0	-0.017	-0.007	4.756	-6.921	-6.898	-0.001	-0.015	-0.006	0.000
27	A	28	LYS	1	0.790	0.898	3.372	64.108	64.738	0.021	-0.200	-0.452	-0.001
28	A	29	GLY	0	-0.044	-0.025	5.279	-0.602	-0.495	-0.001	-0.003	-0.103	0.000
64	A	65	ASP	-1	-0.788	-0.875	1.704	-115.130	-117.584	15.838	-8.494	-4.890	-0.103
65	A	66	GLY	0	-0.005	0.002	3.301	0.315	0.560	0.000	0.045	-0.291	-0.001
163	A	164	TYR	0	0.005	-0.026	3.025	-1.086	-0.504	0.005	-0.328	-0.259	-0.001
4	A	5	GLU	-1	-0.892	-0.957	6.763	-31.433	-31.433	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.004	0.011	8.880	1.349	1.349	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.912	0.944	11.761	21.272	21.272	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.822	-0.927	13.724	-14.645	-14.645	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.005	0.019	16.639	0.625	0.625	0.000	0.000	0.000	0.000
9	A	10	TRP	0	-0.099	-0.049	18.519	0.912	0.912	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.028	0.009	22.099	-0.214	-0.214	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.022	-0.051	24.040	0.232	0.232	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.023	0.014	27.299	-0.375	-0.375	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.915	-0.956	29.710	-9.580	-9.580	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.036	-0.008	32.388	0.304	0.304	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.903	-0.942	31.557	-9.635	-9.635	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.040	-0.032	26.884	-0.442	-0.442	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.056	-0.027	25.682	0.061	0.061	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.056	-0.019	20.357	-0.309	-0.309	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.943	0.968	23.481	11.082	11.082	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.037	0.033	20.589	0.291	0.291	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.040	-0.026	16.473	-0.245	-0.245	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.008	0.002	14.355	-1.397	-1.397	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.010	-0.001	12.704	0.894	0.894	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.009	0.010	6.789	-1.114	-1.114	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.028	0.010	8.688	2.358	2.358	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.903	-0.918	8.432	-26.682	-26.682	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.028	-0.023	10.418	-0.725	-0.725	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.036	-0.024	10.302	1.751	1.751	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.001	0.001	14.628	0.587	0.587	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.026	-0.014	17.840	-0.403	-0.403	0.000	0.000	0.000	0.000
34	A	35	MET	0	0.009	0.011	19.497	0.474	0.474	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.076	0.020	23.024	-0.388	-0.388	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.021	0.013	25.814	0.175	0.175	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.044	0.008	28.168	-0.747	-0.747	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.008	0.009	29.204	0.272	0.272	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.019	0.002	27.753	-0.068	-0.068	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.076	0.027	24.593	-0.358	-0.358	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.847	0.922	21.872	12.115	12.115	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.001	-0.045	21.285	-0.505	-0.505	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.042	-0.007	22.783	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.030	0.022	16.282	-0.256	-0.256	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.033	0.012	18.178	-0.830	-0.830	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.856	0.939	18.929	11.648	11.648	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.040	0.023	18.019	-0.152	-0.152	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.029	-0.013	12.914	-0.730	-0.730	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.010	0.005	15.739	-0.746	-0.746	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.015	-0.015	18.100	-0.120	-0.120	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.850	-0.937	19.779	-11.726	-11.726	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.008	-0.014	23.330	-0.139	-0.139	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.960	-0.969	25.423	-10.223	-10.223	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.069	-0.036	23.760	0.188	0.188	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.007	0.017	24.824	-0.165	-0.165	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.017	-0.020	19.483	-0.168	-0.168	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.866	-0.900	22.895	-11.301	-11.301	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.800	0.883	20.049	14.041	14.041	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.060	0.037	17.318	-0.059	-0.059	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.910	-0.952	12.641	-22.395	-22.395	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.009	-0.005	11.049	-0.181	-0.181	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.031	0.012	7.105	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.041	0.021	5.757	-4.087	-4.087	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.859	-0.928	5.746	-22.706	-22.706	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.003	-0.016	9.034	-1.094	-1.094	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.018	-0.021	10.204	1.271	1.271	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.028	-0.005	13.026	1.107	1.107	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.913	-0.963	16.304	-14.880	-14.880	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.070	-0.011	13.199	0.363	0.363	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.005	-0.022	17.223	0.131	0.131	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.057	0.003	17.897	-0.822	-0.822	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.897	-0.940	17.839	-15.652	-15.652	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.855	-0.913	16.484	-16.655	-16.655	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.806	0.903	13.467	17.012	17.012	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.025	0.022	13.054	-1.627	-1.627	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.835	0.917	14.499	15.693	15.693	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.821	0.921	10.112	24.020	24.020	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.004	0.012	9.533	-3.077	-3.077	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.011	-0.002	10.983	-1.452	-1.452	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.049	-0.040	12.146	1.616	1.616	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.017	0.015	15.240	0.255	0.255	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.021	0.001	18.490	0.206	0.206	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.016	-0.001	21.675	0.313	0.313	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.036	0.015	24.371	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	88	TYR	0	-0.064	-0.031	27.494	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.037	-0.008	31.114	-0.049	-0.049	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.030	-0.003	34.061	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.858	-0.925	36.315	-8.344	-8.344	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.035	-0.014	36.771	0.219	0.219	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.029	0.021	38.946	-0.146	-0.146	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.001	-0.009	40.429	-0.048	-0.048	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.012	0.005	34.063	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.014	0.009	35.601	-0.124	-0.124	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.039	0.025	30.149	-0.273	-0.273	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.021	-0.012	30.509	-0.379	-0.379	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.018	-0.021	30.520	-0.403	-0.403	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.010	0.010	27.469	-0.131	-0.131	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.054	0.019	24.673	-0.375	-0.375	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.859	0.935	25.843	9.651	9.651	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.027	-0.006	26.988	-0.223	-0.223	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.038	0.024	23.537	-0.270	-0.270	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.013	-0.013	21.020	-0.505	-0.505	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.008	-0.021	22.478	-0.151	-0.151	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.001	0.010	23.751	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.900	0.960	14.222	19.789	19.789	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.060	-0.035	18.342	-0.830	-0.830	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.015	0.025	20.563	0.076	0.076	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.777	0.865	22.024	13.872	13.872	0.000	0.000	0.000	0.000
111	A	112	GLU	0	-0.005	-0.015	25.760	0.138	0.138	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.016	0.027	24.771	-0.299	-0.299	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.024	0.016	27.645	0.442	0.442	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.028	-0.009	29.521	-0.287	-0.287	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.041	0.027	30.890	-0.083	-0.083	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.767	-0.838	22.953	-13.564	-13.564	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.002	0.003	26.130	-0.331	-0.331	0.000	0.000	0.000	0.000
118	A	119	TRP	0	0.054	0.009	27.302	-0.280	-0.280	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.042	-0.022	25.339	0.093	0.093	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.898	0.940	20.268	15.045	15.045	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.010	0.010	24.179	-0.236	-0.236	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.808	0.881	26.596	9.722	9.722	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.857	0.904	22.693	12.006	12.006	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.046	0.026	23.081	-0.262	-0.262	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.027	-0.015	24.001	0.031	0.031	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.870	-0.918	26.115	-11.282	-11.282	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.020	-0.006	20.001	0.082	0.082	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.016	-0.008	23.401	-0.152	-0.152	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.920	-0.946	25.834	-9.807	-9.807	0.000	0.000	0.000	0.000
130	A	131	TRP	0	0.005	0.003	27.391	0.263	0.263	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.791	-0.870	30.904	-8.763	-8.763	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.792	-0.885	32.853	-9.704	-9.704	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.072	-0.064	34.015	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	135	TYR	0	-0.015	-0.012	29.689	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.002	-0.011	30.106	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.037	-0.024	33.574	0.071	0.071	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.843	0.917	35.632	8.913	8.913	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.034	-0.023	35.877	-0.174	-0.174	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.007	-0.005	31.462	-0.154	-0.154	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.011	-0.027	35.212	0.083	0.083	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.889	-0.935	37.215	-7.620	-7.620	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.022	-0.006	34.738	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	144	PHE	0	-0.022	-0.023	34.046	-0.288	-0.288	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.008	-0.013	32.567	-0.260	-0.260	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.014	0.026	32.546	-0.235	-0.235	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.099	0.048	31.679	0.154	0.154	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.861	-0.915	30.527	-9.679	-9.679	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.867	0.933	27.215	11.189	11.189	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.856	0.917	24.887	12.213	12.213	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.848	0.925	26.044	9.790	9.790	0.000	0.000	0.000	0.000
151	A	152	ASN	0	0.008	0.005	26.963	-0.614	-0.614	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.805	-0.899	23.058	-12.968	-12.968	0.000	0.000	0.000	0.000
153	A	154	ILE	0	0.005	0.005	21.604	-0.784	-0.784	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.002	0.003	22.529	-0.327	-0.327	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.037	-0.027	21.721	-0.685	-0.685	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.027	-0.007	16.392	-0.622	-0.622	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.026	0.008	17.701	-0.887	-0.887	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.049	-0.025	19.172	-0.348	-0.348	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.028	-0.008	18.168	0.075	0.075	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.954	-0.964	15.105	-18.660	-18.660	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.049	-0.011	13.043	-0.942	-0.942	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.012	-0.018	6.557	-0.554	-0.554	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.008	0.004	9.983	2.270	2.270	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.003	0.004	13.324	-0.663	-0.663	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.008	0.007	15.694	0.829	0.829	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.756	-0.834	19.255	-13.558	-13.558	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.793	-0.895	22.289	-12.944	-12.944	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.078	-0.078	25.065	0.593	0.593	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.870	-0.922	27.250	-11.367	-11.367	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.011	0.017	28.033	0.433	0.433	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.024	-0.008	29.600	0.392	0.392	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.036	-0.035	30.357	-0.206	-0.206	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.840	-0.915	32.052	-9.433	-9.433	0.000	0.000	0.000	0.000
175	A	176	ILE	0	-0.042	-0.042	31.134	-0.358	-0.358	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.922	-0.949	31.038	-10.105	-10.105	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.039	0.020	29.359	-0.386	-0.386	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.008	-0.008	26.588	-0.543	-0.543	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.897	0.954	25.833	9.676	9.676	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.020	-0.002	26.386	-0.311	-0.311	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.031	0.013	21.683	-0.467	-0.467	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.022	-0.016	21.864	-0.708	-0.708	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.793	0.902	21.963	10.687	10.687	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.055	0.019	21.287	-0.321	-0.321	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.004	-0.008	16.316	-0.756	-0.756	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.048	-0.043	16.873	-1.692	-1.692	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.005	0.007	18.158	-0.429	-0.429	0.000	0.000	0.000	0.000
188	A	189	MET	0	0.005	0.018	14.010	0.305	0.305	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.796	0.906	13.451	16.702	16.702	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.054	0.014	11.919	1.430	1.430	0.000	0.000	0.000	0.000
191	A	192	PRO	0	-0.015	-0.015	8.249	-1.504	-1.504	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.040	-0.025	6.604	-6.458	-6.458	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.051	0.024	8.396	-0.655	-0.655	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.036	0.033	8.277	-1.559	-1.559	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.025	-0.018	9.129	1.186	1.186	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.009	0.006	12.484	-0.188	-0.188	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.005	0.003	14.920	0.766	0.766	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.001	0.000	18.247	0.180	0.180	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.002	-0.021	20.898	0.715	0.715	0.000	0.000	0.000	0.000
200	A	201	HIS	0	-0.023	0.002	24.389	0.008	0.008	0.000	0.000	0.000	0.000
201	A	202	TYR	0	0.018	0.024	27.626	0.264	0.264	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.065	0.032	25.513	-0.189	-0.189	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.914	0.967	26.030	9.667	9.667	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.076	0.039	23.071	0.161	0.161	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.013	0.009	20.541	-0.296	-0.296	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.103	-0.048	23.578	-0.075	-0.075	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.042	-0.031	24.967	0.474	0.474	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.004	0.016	18.691	-0.238	-0.238	0.000	0.000	0.000	0.000
209	A	210	GLN	0	0.028	0.025	19.430	0.262	0.262	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.034	-0.001	16.991	-0.711	-0.711	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.821	-0.920	12.842	-20.864	-20.864	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.898	0.957	12.791	21.884	21.884	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.017	0.000	15.270	-0.186	-0.186	0.000	0.000	0.000	0.000
214	A	215	HIS	0	-0.016	-0.034	12.864	0.951	0.951	0.000	0.000	0.000	0.000
215	A	216	VAL	0	0.005	0.000	18.302	0.404	0.404	0.000	0.000	0.000	0.000
216	A	217	MET	0	-0.052	-0.010	20.010	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	218	MET	0	-0.005	-0.018	23.139	0.642	0.642	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.905	-0.948	25.673	-10.930	-10.930	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.050	0.031	24.730	0.003	0.003	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.846	0.912	21.533	12.423	12.423	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.003	-0.006	17.217	0.396	0.396	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.027	-0.014	20.404	0.071	0.071	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.026	0.018	21.779	0.296	0.296	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.058	-0.042	16.257	-1.062	-1.062	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.000	0.006	18.693	0.526	0.526	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.070	0.048	18.031	-1.030	-1.030	0.000	0.000	0.000	0.000
227	A	228	PRO	0	-0.007	-0.025	19.123	0.408	0.408	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.845	-0.925	21.788	-13.486	-13.486	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.016	0.019	21.212	0.485	0.485	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.035	0.006	22.824	0.306	0.306	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.064	-0.036	24.712	0.481	0.481	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.844	-0.907	27.474	-9.919	-9.919	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.001	-0.003	25.027	0.343	0.343	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.879	-0.936	28.879	-10.239	-10.239	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.070	-0.027	30.759	0.360	0.360	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.809	0.900	32.352	9.885	9.885	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.017	0.021	32.436	0.229	0.229	0.000	0.000	0.000	0.000
238	A	239	TYR	0	-0.011	-0.052	26.303	-0.220	-0.220	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.845	-0.912	31.058	-9.320	-9.320	0.000	0.000	0.000	0.000
240	A	241	TRP	0	-0.007	-0.012	28.143	0.040	0.040	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.005	0.003	25.310	-0.081	-0.081	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.798	0.882	29.298	9.176	9.176	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-1.018	-0.988	31.228	-8.452	-8.452	0.000	0.000	0.000	0.000
244	A	245	LYS	0	0.062	0.042	29.912	-0.734	-0.734	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)