FMO DATABASE

FMODB ID: JY859

Calculation Name: 1EG3-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EG3

Chain ID: A

ChEMBL ID:

UniProt ID: P11532

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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3632785.89532
FMO2-HF: Nuclear repulsion	3526763.964109
FMO2-HF: Total energy	-106021.931212
FMO2-MP2: Total energy	-106325.416999

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:47:PRO)

Summations of interaction energy for fragment #1(A:47:PRO)

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.
31.228	38.244	3.719	-3.255	-7.48	-0.024

Interaction energy analysis for fragmet #1(A:47:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.908

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	49	SER	0	0.062	0.037	2.938	-2.723	0.869	0.170	-1.669	-2.092	-0.013
4	A	50	GLN	0	0.008	-0.002	2.554	4.640	6.400	0.826	-0.681	-1.905	-0.005
5	A	51	HIS	0	0.020	0.006	4.355	2.970	3.267	-0.001	-0.050	-0.246	0.000
19	A	65	ILE	0	-0.060	-0.038	2.322	-5.266	-4.799	1.689	-0.500	-1.657	-0.005
20	A	66	SER	0	-0.003	-0.001	5.338	1.354	1.370	-0.001	-0.003	-0.012	0.000
23	A	69	LYS	1	0.910	0.939	2.371	58.435	59.319	1.036	-0.352	-1.568	-0.001
6	A	52	PHE	0	0.043	0.029	7.266	2.846	2.846	0.000	0.000	0.000	0.000
7	A	53	LEU	0	0.030	0.006	6.970	2.405	2.405	0.000	0.000	0.000	0.000
8	A	54	SER	0	-0.061	-0.031	7.958	2.715	2.715	0.000	0.000	0.000	0.000
9	A	55	THR	0	0.004	0.000	9.348	2.297	2.297	0.000	0.000	0.000	0.000
10	A	56	SER	0	-0.054	-0.027	11.655	1.566	1.566	0.000	0.000	0.000	0.000
11	A	57	VAL	0	-0.035	-0.010	12.746	1.497	1.497	0.000	0.000	0.000	0.000
12	A	58	GLN	0	0.034	0.010	14.860	-0.309	-0.309	0.000	0.000	0.000	0.000
13	A	59	GLY	0	0.022	0.014	17.282	0.482	0.482	0.000	0.000	0.000	0.000
14	A	60	PRO	0	0.024	0.020	18.775	-0.657	-0.657	0.000	0.000	0.000	0.000
15	A	61	TRP	0	-0.020	-0.015	15.576	-0.459	-0.459	0.000	0.000	0.000	0.000
16	A	62	GLU	-1	-0.864	-0.909	10.978	-24.041	-24.041	0.000	0.000	0.000	0.000
17	A	63	ARG	1	0.812	0.903	5.672	34.770	34.770	0.000	0.000	0.000	0.000
18	A	64	ALA	0	0.018	0.016	7.140	-3.041	-3.041	0.000	0.000	0.000	0.000
21	A	67	PRO	0	0.019	-0.008	5.807	-4.272	-4.272	0.000	0.000	0.000	0.000
22	A	68	ASN	0	-0.028	-0.019	6.905	-2.764	-2.764	0.000	0.000	0.000	0.000
24	A	70	VAL	0	0.040	0.038	5.451	-2.021	-2.021	0.000	0.000	0.000	0.000
25	A	71	PRO	0	0.003	0.015	6.830	-1.921	-1.921	0.000	0.000	0.000	0.000
26	A	72	TYR	0	-0.004	-0.005	7.655	1.965	1.965	0.000	0.000	0.000	0.000
27	A	73	TYR	0	-0.015	-0.034	9.963	-2.013	-2.013	0.000	0.000	0.000	0.000
28	A	74	ILE	0	0.006	0.007	11.611	1.350	1.350	0.000	0.000	0.000	0.000
29	A	75	ASN	0	0.026	0.013	14.607	0.035	0.035	0.000	0.000	0.000	0.000
30	A	76	HIS	1	0.854	0.883	14.587	19.003	19.003	0.000	0.000	0.000	0.000
31	A	77	GLU	-1	-0.904	-0.944	19.709	-12.279	-12.279	0.000	0.000	0.000	0.000
32	A	78	THR	0	-0.034	-0.034	21.931	0.363	0.363	0.000	0.000	0.000	0.000
33	A	79	GLN	0	-0.031	0.009	20.676	0.174	0.174	0.000	0.000	0.000	0.000
34	A	80	THR	0	0.010	0.003	19.843	0.055	0.055	0.000	0.000	0.000	0.000
35	A	81	THR	0	-0.038	-0.031	14.344	-1.330	-1.330	0.000	0.000	0.000	0.000
36	A	82	CYS	0	-0.026	0.028	15.492	1.001	1.001	0.000	0.000	0.000	0.000
37	A	83	TRP	0	0.022	-0.015	10.490	-1.625	-1.625	0.000	0.000	0.000	0.000
38	A	84	ASP	-1	-0.789	-0.876	13.715	-16.918	-16.918	0.000	0.000	0.000	0.000
39	A	85	HIS	0	0.004	-0.016	13.057	0.995	0.995	0.000	0.000	0.000	0.000
40	A	86	PRO	0	-0.002	-0.004	15.208	1.048	1.048	0.000	0.000	0.000	0.000
41	A	87	LYS	1	1.009	0.997	18.057	14.978	14.978	0.000	0.000	0.000	0.000
42	A	88	MET	0	-0.040	-0.004	17.154	0.693	0.693	0.000	0.000	0.000	0.000
43	A	89	THR	0	-0.021	-0.007	18.994	0.656	0.656	0.000	0.000	0.000	0.000
44	A	90	GLU	-1	-0.922	-0.961	21.343	-12.101	-12.101	0.000	0.000	0.000	0.000
45	A	91	LEU	0	0.002	0.005	22.307	0.616	0.616	0.000	0.000	0.000	0.000
46	A	92	TYR	0	0.023	0.001	19.676	0.407	0.407	0.000	0.000	0.000	0.000
47	A	93	GLN	0	-0.014	-0.002	24.989	0.581	0.581	0.000	0.000	0.000	0.000
48	A	94	SER	0	-0.021	-0.013	27.260	0.542	0.542	0.000	0.000	0.000	0.000
49	A	95	LEU	0	-0.015	-0.011	26.618	0.435	0.435	0.000	0.000	0.000	0.000
50	A	96	ALA	0	0.002	-0.001	30.180	0.284	0.284	0.000	0.000	0.000	0.000
51	A	97	ASP	-1	-0.839	-0.883	32.627	-8.916	-8.916	0.000	0.000	0.000	0.000
52	A	98	LEU	0	0.033	0.015	31.995	0.270	0.270	0.000	0.000	0.000	0.000
53	A	99	ASN	0	0.004	-0.003	33.129	0.044	0.044	0.000	0.000	0.000	0.000
54	A	100	ASN	0	0.007	0.016	36.423	0.087	0.087	0.000	0.000	0.000	0.000
55	A	101	VAL	0	-0.006	0.007	37.563	0.272	0.272	0.000	0.000	0.000	0.000
56	A	102	ARG	1	0.916	0.953	39.845	7.001	7.001	0.000	0.000	0.000	0.000
57	A	103	PHE	0	0.048	0.019	41.922	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	104	SER	0	0.074	0.018	37.598	-0.092	-0.092	0.000	0.000	0.000	0.000
59	A	105	ALA	0	0.026	0.030	36.675	-0.253	-0.253	0.000	0.000	0.000	0.000
60	A	106	TYR	0	0.076	0.027	36.564	-0.166	-0.166	0.000	0.000	0.000	0.000
61	A	107	ARG	1	0.780	0.869	34.879	8.143	8.143	0.000	0.000	0.000	0.000
62	A	108	THR	0	0.005	-0.012	31.514	-0.298	-0.298	0.000	0.000	0.000	0.000
63	A	109	ALA	0	0.005	0.021	31.915	-0.324	-0.324	0.000	0.000	0.000	0.000
64	A	110	MET	0	0.004	-0.002	32.725	-0.174	-0.174	0.000	0.000	0.000	0.000
65	A	111	LYS	1	0.827	0.906	29.547	9.243	9.243	0.000	0.000	0.000	0.000
66	A	112	LEU	0	0.011	-0.001	27.106	-0.371	-0.371	0.000	0.000	0.000	0.000
67	A	113	ARG	1	0.814	0.886	28.103	9.110	9.110	0.000	0.000	0.000	0.000
68	A	114	ARG	1	0.788	0.855	27.930	9.638	9.638	0.000	0.000	0.000	0.000
69	A	115	LEU	0	0.005	0.003	22.569	-0.296	-0.296	0.000	0.000	0.000	0.000
70	A	116	GLN	0	-0.008	-0.018	24.140	-0.213	-0.213	0.000	0.000	0.000	0.000
71	A	117	LYS	1	0.878	0.938	25.026	9.463	9.463	0.000	0.000	0.000	0.000
72	A	118	ALA	0	-0.024	0.002	23.221	-0.223	-0.223	0.000	0.000	0.000	0.000
73	A	119	LEU	0	-0.030	-0.012	19.203	-0.667	-0.667	0.000	0.000	0.000	0.000
74	A	120	CYS	0	0.028	0.026	21.456	-0.319	-0.319	0.000	0.000	0.000	0.000
75	A	121	LEU	0	-0.007	-0.005	20.693	0.133	0.133	0.000	0.000	0.000	0.000
76	A	122	ASP	-1	-0.881	-0.963	24.548	-10.478	-10.478	0.000	0.000	0.000	0.000
77	A	123	LEU	0	0.015	0.013	25.056	0.400	0.400	0.000	0.000	0.000	0.000
78	A	124	LEU	0	0.001	0.016	22.165	0.199	0.199	0.000	0.000	0.000	0.000
79	A	125	SER	0	0.007	-0.001	25.996	0.221	0.221	0.000	0.000	0.000	0.000
80	A	126	LEU	0	0.066	0.017	26.843	-0.326	-0.326	0.000	0.000	0.000	0.000
81	A	127	SER	0	-0.008	0.005	27.377	-0.318	-0.318	0.000	0.000	0.000	0.000
82	A	128	ALA	0	0.066	0.034	24.996	-0.196	-0.196	0.000	0.000	0.000	0.000
83	A	129	ALA	0	0.009	0.006	22.810	-0.547	-0.547	0.000	0.000	0.000	0.000
84	A	130	CYS	0	-0.085	-0.053	22.864	-0.370	-0.370	0.000	0.000	0.000	0.000
85	A	131	ASP	-1	-0.764	-0.857	24.233	-11.552	-11.552	0.000	0.000	0.000	0.000
86	A	132	ALA	0	-0.012	-0.002	19.050	-0.368	-0.368	0.000	0.000	0.000	0.000
87	A	133	LEU	0	-0.030	-0.035	19.635	-0.661	-0.661	0.000	0.000	0.000	0.000
88	A	134	ASP	-1	-0.930	-0.956	21.139	-11.881	-11.881	0.000	0.000	0.000	0.000
89	A	135	GLN	0	-0.021	0.001	18.913	0.037	0.037	0.000	0.000	0.000	0.000
90	A	136	HIS	0	-0.062	-0.048	14.439	-1.046	-1.046	0.000	0.000	0.000	0.000
91	A	137	ASN	0	-0.050	-0.025	17.687	0.181	0.181	0.000	0.000	0.000	0.000
92	A	138	LEU	0	0.006	0.017	16.166	0.163	0.163	0.000	0.000	0.000	0.000
93	A	139	LYS	1	0.950	0.945	20.250	12.308	12.308	0.000	0.000	0.000	0.000
94	A	140	GLN	0	-0.054	-0.015	21.614	0.745	0.745	0.000	0.000	0.000	0.000
95	A	141	ASN	0	0.037	0.010	21.875	-0.901	-0.901	0.000	0.000	0.000	0.000
96	A	142	ASP	-1	-0.873	-0.944	23.242	-12.140	-12.140	0.000	0.000	0.000	0.000
97	A	143	GLN	0	-0.002	0.003	19.367	-0.606	-0.606	0.000	0.000	0.000	0.000
98	A	144	PRO	0	-0.051	-0.036	15.284	0.019	0.019	0.000	0.000	0.000	0.000
99	A	145	MET	0	-0.012	0.013	13.773	0.353	0.353	0.000	0.000	0.000	0.000
100	A	146	ASP	-1	-0.836	-0.923	8.982	-27.791	-27.791	0.000	0.000	0.000	0.000
101	A	147	ILE	0	0.047	0.007	6.447	0.232	0.232	0.000	0.000	0.000	0.000
102	A	148	LEU	0	-0.054	-0.011	5.251	-1.615	-1.615	0.000	0.000	0.000	0.000
103	A	149	GLN	0	0.053	0.025	7.547	1.120	1.120	0.000	0.000	0.000	0.000
104	A	150	ILE	0	-0.021	-0.001	11.099	1.304	1.304	0.000	0.000	0.000	0.000
105	A	151	ILE	0	0.003	0.003	6.137	0.387	0.387	0.000	0.000	0.000	0.000
106	A	152	ASN	0	-0.007	0.009	9.543	-0.110	-0.110	0.000	0.000	0.000	0.000
107	A	153	CYS	0	0.011	0.019	11.596	1.564	1.564	0.000	0.000	0.000	0.000
108	A	154	LEU	0	-0.021	-0.009	12.914	1.071	1.071	0.000	0.000	0.000	0.000
109	A	155	THR	0	-0.009	-0.031	11.423	0.336	0.336	0.000	0.000	0.000	0.000
110	A	156	THR	0	-0.001	0.012	14.032	0.914	0.914	0.000	0.000	0.000	0.000
111	A	157	ILE	0	-0.031	-0.012	16.940	0.959	0.959	0.000	0.000	0.000	0.000
112	A	158	TYR	0	-0.036	-0.054	15.840	0.413	0.413	0.000	0.000	0.000	0.000
113	A	159	ASP	-1	-0.841	-0.929	16.112	-17.833	-17.833	0.000	0.000	0.000	0.000
114	A	160	ARG	1	0.779	0.870	18.791	12.545	12.545	0.000	0.000	0.000	0.000
115	A	161	LEU	0	-0.041	-0.031	21.482	0.571	0.571	0.000	0.000	0.000	0.000
116	A	162	GLU	-1	-0.946	-0.975	20.799	-12.704	-12.704	0.000	0.000	0.000	0.000
117	A	163	GLN	0	0.004	0.006	22.821	0.194	0.194	0.000	0.000	0.000	0.000
118	A	164	GLU	-1	-0.951	-0.963	25.025	-10.879	-10.879	0.000	0.000	0.000	0.000
119	A	165	HIS	0	-0.054	-0.031	26.092	0.689	0.689	0.000	0.000	0.000	0.000
120	A	166	ASN	0	0.030	0.003	26.125	-0.383	-0.383	0.000	0.000	0.000	0.000
121	A	167	ASN	0	-0.021	-0.009	24.822	-0.147	-0.147	0.000	0.000	0.000	0.000
122	A	168	LEU	0	-0.013	0.007	25.493	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	169	VAL	0	0.004	-0.004	19.370	-0.306	-0.306	0.000	0.000	0.000	0.000
124	A	170	ASN	0	0.030	0.026	17.098	-0.977	-0.977	0.000	0.000	0.000	0.000
125	A	171	VAL	0	0.085	0.039	14.499	-0.593	-0.593	0.000	0.000	0.000	0.000
126	A	172	PRO	0	0.001	0.000	12.175	-0.587	-0.587	0.000	0.000	0.000	0.000
127	A	173	LEU	0	0.004	-0.013	12.995	-0.881	-0.881	0.000	0.000	0.000	0.000
128	A	174	CYS	0	-0.034	-0.003	15.614	0.215	0.215	0.000	0.000	0.000	0.000
129	A	175	VAL	0	-0.006	0.002	10.875	0.045	0.045	0.000	0.000	0.000	0.000
130	A	176	ASP	-1	-0.718	-0.810	9.981	-27.041	-27.041	0.000	0.000	0.000	0.000
131	A	177	MET	0	-0.017	-0.002	12.392	0.280	0.280	0.000	0.000	0.000	0.000
132	A	178	CYS	0	0.017	0.021	15.831	0.620	0.620	0.000	0.000	0.000	0.000
133	A	179	LEU	0	-0.005	-0.002	8.874	0.190	0.190	0.000	0.000	0.000	0.000
134	A	180	ASN	0	-0.025	-0.022	13.393	-0.496	-0.496	0.000	0.000	0.000	0.000
135	A	181	TRP	0	0.012	0.010	14.332	0.548	0.548	0.000	0.000	0.000	0.000
136	A	182	LEU	0	0.010	-0.004	15.622	0.533	0.533	0.000	0.000	0.000	0.000
137	A	183	LEU	0	-0.033	-0.028	10.752	0.344	0.344	0.000	0.000	0.000	0.000
138	A	184	ASN	0	-0.072	-0.050	15.386	-0.195	-0.195	0.000	0.000	0.000	0.000
139	A	185	VAL	0	-0.070	-0.024	18.273	0.776	0.776	0.000	0.000	0.000	0.000
140	A	186	TYR	0	-0.076	-0.063	18.536	0.507	0.507	0.000	0.000	0.000	0.000
141	A	187	ASP	-1	-0.776	-0.866	13.685	-19.826	-19.826	0.000	0.000	0.000	0.000
142	A	188	THR	0	0.016	0.014	16.108	-0.819	-0.819	0.000	0.000	0.000	0.000
143	A	189	GLY	0	-0.018	-0.008	18.116	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	190	ARG	1	0.882	0.944	12.944	18.778	18.778	0.000	0.000	0.000	0.000
145	A	191	THR	0	-0.053	-0.039	12.922	-0.924	-0.924	0.000	0.000	0.000	0.000
146	A	192	GLY	0	0.015	0.004	10.185	-0.775	-0.775	0.000	0.000	0.000	0.000
147	A	193	ARG	1	0.867	0.925	10.355	17.331	17.331	0.000	0.000	0.000	0.000
148	A	194	ILE	0	0.013	0.029	13.172	0.884	0.884	0.000	0.000	0.000	0.000
149	A	195	ARG	1	0.838	0.890	16.419	12.636	12.636	0.000	0.000	0.000	0.000
150	A	196	VAL	0	0.037	0.024	18.527	-0.101	-0.101	0.000	0.000	0.000	0.000
151	A	197	LEU	0	-0.018	-0.005	19.986	0.192	0.192	0.000	0.000	0.000	0.000
152	A	198	SER	0	-0.028	-0.023	19.892	0.210	0.210	0.000	0.000	0.000	0.000
153	A	199	PHE	0	0.023	0.009	16.095	0.139	0.139	0.000	0.000	0.000	0.000
154	A	200	LYS	1	0.830	0.913	19.655	12.641	12.641	0.000	0.000	0.000	0.000
155	A	201	THR	0	-0.021	-0.020	22.871	0.520	0.520	0.000	0.000	0.000	0.000
156	A	202	GLY	0	0.026	0.025	21.963	0.384	0.384	0.000	0.000	0.000	0.000
157	A	203	ILE	0	0.026	0.008	18.702	0.334	0.334	0.000	0.000	0.000	0.000
158	A	204	ILE	0	-0.004	-0.014	22.610	0.415	0.415	0.000	0.000	0.000	0.000
159	A	205	SER	0	-0.006	-0.020	26.184	0.596	0.596	0.000	0.000	0.000	0.000
160	A	206	LEU	0	-0.004	0.005	23.746	0.430	0.430	0.000	0.000	0.000	0.000
161	A	207	CYS	0	-0.069	0.020	25.949	0.187	0.187	0.000	0.000	0.000	0.000
162	A	208	LYS	1	0.935	0.967	27.172	10.292	10.292	0.000	0.000	0.000	0.000
163	A	209	ALA	0	-0.025	-0.016	30.315	0.271	0.271	0.000	0.000	0.000	0.000
164	A	210	HIS	0	0.059	0.025	32.160	0.029	0.029	0.000	0.000	0.000	0.000
165	A	211	LEU	0	-0.016	-0.002	34.428	-0.162	-0.162	0.000	0.000	0.000	0.000
166	A	212	GLU	-1	-0.793	-0.884	35.543	-7.646	-7.646	0.000	0.000	0.000	0.000
167	A	213	ASP	-1	-0.849	-0.934	33.667	-8.630	-8.630	0.000	0.000	0.000	0.000
168	A	214	LYS	1	0.751	0.870	29.815	9.755	9.755	0.000	0.000	0.000	0.000
169	A	215	TYR	0	0.032	0.007	31.988	-0.235	-0.235	0.000	0.000	0.000	0.000
170	A	216	ARG	1	0.860	0.906	34.381	7.690	7.690	0.000	0.000	0.000	0.000
171	A	217	TYR	0	0.034	0.012	25.909	-0.102	-0.102	0.000	0.000	0.000	0.000
172	A	218	LEU	0	0.024	0.007	27.308	-0.203	-0.203	0.000	0.000	0.000	0.000
173	A	219	PHE	0	-0.001	0.010	30.528	-0.129	-0.129	0.000	0.000	0.000	0.000
174	A	220	LYS	1	0.944	0.966	31.171	9.524	9.524	0.000	0.000	0.000	0.000
175	A	221	GLN	0	-0.062	-0.028	26.756	-0.449	-0.449	0.000	0.000	0.000	0.000
176	A	222	VAL	0	-0.003	0.005	28.784	-0.257	-0.257	0.000	0.000	0.000	0.000
177	A	223	ALA	0	-0.022	-0.006	31.090	0.140	0.140	0.000	0.000	0.000	0.000
178	A	224	SER	0	-0.025	-0.014	33.207	-0.274	-0.274	0.000	0.000	0.000	0.000
179	A	225	SER	0	0.001	-0.010	34.786	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	226	THR	0	0.002	-0.001	35.772	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	227	GLY	0	0.020	0.022	37.433	0.158	0.158	0.000	0.000	0.000	0.000
182	A	228	PHE	0	0.017	0.013	38.427	0.051	0.051	0.000	0.000	0.000	0.000
183	A	229	CYS	0	-0.046	-0.022	36.397	-0.360	-0.360	0.000	0.000	0.000	0.000
184	A	230	ASP	-1	-0.739	-0.852	36.626	-8.249	-8.249	0.000	0.000	0.000	0.000
185	A	231	GLN	0	0.047	0.009	37.509	-0.238	-0.238	0.000	0.000	0.000	0.000
186	A	232	ARG	1	0.955	0.983	31.017	9.049	9.049	0.000	0.000	0.000	0.000
187	A	233	ARG	1	0.835	0.909	32.695	8.474	8.474	0.000	0.000	0.000	0.000
188	A	234	LEU	0	0.073	0.033	32.599	-0.252	-0.252	0.000	0.000	0.000	0.000
189	A	235	GLY	0	0.027	0.007	33.502	-0.150	-0.150	0.000	0.000	0.000	0.000
190	A	236	LEU	0	-0.042	-0.020	27.776	-0.257	-0.257	0.000	0.000	0.000	0.000
191	A	237	LEU	0	0.051	0.035	28.683	-0.321	-0.321	0.000	0.000	0.000	0.000
192	A	238	LEU	0	0.015	0.008	29.737	-0.193	-0.193	0.000	0.000	0.000	0.000
193	A	239	HIS	0	-0.002	0.007	25.640	0.195	0.195	0.000	0.000	0.000	0.000
194	A	240	ASP	-1	-0.717	-0.822	23.955	-12.663	-12.663	0.000	0.000	0.000	0.000
195	A	241	SER	0	-0.017	-0.009	26.082	-0.301	-0.301	0.000	0.000	0.000	0.000
196	A	242	ILE	0	-0.010	-0.008	28.694	-0.075	-0.075	0.000	0.000	0.000	0.000
197	A	243	GLN	0	-0.046	-0.042	24.471	0.003	0.003	0.000	0.000	0.000	0.000
198	A	244	ILE	0	0.012	0.021	24.831	-0.207	-0.207	0.000	0.000	0.000	0.000
199	A	245	PRO	0	0.001	0.002	26.496	-0.080	-0.080	0.000	0.000	0.000	0.000
200	A	246	ARG	1	0.870	0.937	25.843	11.198	11.198	0.000	0.000	0.000	0.000
201	A	247	GLN	0	0.012	0.010	21.705	0.154	0.154	0.000	0.000	0.000	0.000
202	A	248	LEU	0	-0.012	-0.003	24.961	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	249	GLY	0	0.000	0.005	27.597	0.298	0.298	0.000	0.000	0.000	0.000
204	A	250	GLU	-1	-0.757	-0.842	29.915	-8.554	-8.554	0.000	0.000	0.000	0.000
205	A	251	VAL	0	-0.015	-0.010	30.863	0.282	0.282	0.000	0.000	0.000	0.000
206	A	252	ALA	0	-0.007	-0.005	32.868	0.182	0.182	0.000	0.000	0.000	0.000
207	A	253	SER	0	-0.023	-0.005	36.129	0.325	0.325	0.000	0.000	0.000	0.000
208	A	254	PHE	0	-0.037	-0.019	33.604	0.146	0.146	0.000	0.000	0.000	0.000
209	A	255	GLY	0	0.020	0.014	36.757	-0.043	-0.043	0.000	0.000	0.000	0.000
210	A	256	GLY	0	0.012	0.016	35.046	0.058	0.058	0.000	0.000	0.000	0.000
211	A	257	SER	0	-0.029	-0.031	30.795	-0.244	-0.244	0.000	0.000	0.000	0.000
212	A	258	ASN	0	0.014	0.012	32.129	-0.260	-0.260	0.000	0.000	0.000	0.000
213	A	259	ILE	0	0.061	0.030	32.527	0.257	0.257	0.000	0.000	0.000	0.000
214	A	260	GLU	-1	-0.878	-0.930	35.426	-7.989	-7.989	0.000	0.000	0.000	0.000
215	A	261	PRO	0	-0.039	-0.034	37.658	0.193	0.193	0.000	0.000	0.000	0.000
216	A	262	SER	0	-0.010	0.006	37.495	0.171	0.171	0.000	0.000	0.000	0.000
217	A	263	VAL	0	0.007	0.020	36.339	0.099	0.099	0.000	0.000	0.000	0.000
218	A	264	ARG	1	0.980	0.983	39.173	7.561	7.561	0.000	0.000	0.000	0.000
219	A	265	SER	0	0.001	0.010	42.491	0.164	0.164	0.000	0.000	0.000	0.000
220	A	266	CYS	0	-0.004	0.008	39.858	0.168	0.168	0.000	0.000	0.000	0.000
221	A	267	PHE	0	0.032	-0.001	39.576	0.099	0.099	0.000	0.000	0.000	0.000
222	A	268	GLN	0	-0.028	-0.014	44.409	0.047	0.047	0.000	0.000	0.000	0.000
223	A	269	PHE	0	-0.015	-0.001	45.294	0.151	0.151	0.000	0.000	0.000	0.000
224	A	270	ALA	0	-0.001	0.004	45.069	0.100	0.100	0.000	0.000	0.000	0.000
225	A	271	ASN	0	-0.059	-0.033	47.218	0.083	0.083	0.000	0.000	0.000	0.000
226	A	272	ASN	0	-0.033	-0.024	47.947	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	273	LYS	1	0.935	0.987	46.805	6.199	6.199	0.000	0.000	0.000	0.000
228	A	274	PRO	0	0.027	0.007	44.609	-0.109	-0.109	0.000	0.000	0.000	0.000
229	A	275	GLU	-1	-0.970	-0.996	41.074	-7.610	-7.610	0.000	0.000	0.000	0.000
230	A	276	ILE	0	-0.030	-0.009	39.736	0.183	0.183	0.000	0.000	0.000	0.000
231	A	277	GLU	-1	-0.850	-0.929	40.765	-7.157	-7.157	0.000	0.000	0.000	0.000
232	A	278	ALA	0	-0.014	-0.023	38.493	0.019	0.019	0.000	0.000	0.000	0.000
233	A	279	ALA	0	0.009	0.006	39.944	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	280	LEU	0	0.056	0.035	43.338	0.018	0.018	0.000	0.000	0.000	0.000
235	A	281	PHE	0	0.019	-0.003	35.136	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	282	LEU	0	-0.014	-0.006	38.505	-0.099	-0.099	0.000	0.000	0.000	0.000
237	A	283	ASP	-1	-0.875	-0.937	41.308	-6.705	-6.705	0.000	0.000	0.000	0.000
238	A	284	TRP	0	-0.042	-0.028	37.766	-0.036	-0.036	0.000	0.000	0.000	0.000
239	A	285	MET	0	-0.038	-0.023	36.670	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	286	ARG	1	0.891	0.953	40.682	6.722	6.722	0.000	0.000	0.000	0.000
241	A	287	LEU	0	-0.040	-0.020	43.629	0.137	0.137	0.000	0.000	0.000	0.000
242	A	288	GLU	-1	-0.822	-0.873	40.868	-7.447	-7.447	0.000	0.000	0.000	0.000
243	A	289	PRO	0	0.038	0.029	39.138	0.001	0.001	0.000	0.000	0.000	0.000
244	A	290	GLN	0	0.043	0.011	38.826	-0.323	-0.323	0.000	0.000	0.000	0.000
245	A	291	SER	0	0.020	-0.004	35.014	-0.139	-0.139	0.000	0.000	0.000	0.000
246	A	292	MET	0	-0.013	-0.013	31.887	-0.390	-0.390	0.000	0.000	0.000	0.000
247	A	293	VAL	0	0.001	0.020	35.431	-0.130	-0.130	0.000	0.000	0.000	0.000
248	A	294	TRP	0	0.002	-0.020	29.279	0.019	0.019	0.000	0.000	0.000	0.000
249	A	295	LEU	0	-0.001	0.014	31.275	-0.085	-0.085	0.000	0.000	0.000	0.000
250	A	296	PRO	0	-0.008	-0.002	34.002	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	297	VAL	0	-0.008	-0.006	37.428	0.129	0.129	0.000	0.000	0.000	0.000
252	A	298	LEU	0	0.015	0.007	30.078	0.057	0.057	0.000	0.000	0.000	0.000
253	A	299	HIS	0	0.009	0.011	33.588	-0.230	-0.230	0.000	0.000	0.000	0.000
254	A	300	ARG	1	0.757	0.843	36.323	7.533	7.533	0.000	0.000	0.000	0.000
255	A	301	VAL	0	-0.045	-0.024	35.387	0.129	0.129	0.000	0.000	0.000	0.000
256	A	302	ALA	0	-0.006	-0.005	34.000	0.043	0.043	0.000	0.000	0.000	0.000
257	A	303	ALA	0	-0.027	-0.009	35.922	0.040	0.040	0.000	0.000	0.000	0.000
258	A	304	ALA	0	-0.074	-0.028	39.348	0.191	0.191	0.000	0.000	0.000	0.000
259	A	305	GLU	-1	-0.926	-0.961	38.734	-7.639	-7.639	0.000	0.000	0.000	0.000
260	A	306	THR	-1	-0.813	-0.859	33.906	-9.442	-9.442	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:47:PRO)