FMO DATABASE

FMODB ID: VVMG1

Calculation Name: 2A7K-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A7K

Chain ID: B

ChEMBL ID:

UniProt ID: Q9XB60

Base Structure: X-ray

Registration Date: 2025-10-03

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	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2859539.57878
FMO2-HF: Nuclear repulsion	2769702.274653
FMO2-HF: Total energy	-89837.304127
FMO2-MP2: Total energy	-90096.738493

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:MET)

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

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.
-137.04	-124.064	16.962	-10.806	-19.136	-0.101

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.748 / q_NPA : 0.870

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	PHE	0	0.003	0.019	3.625	-5.936	-4.049	-0.017	-1.019	-0.852	-0.004
16	A	16	ASP	-1	-0.838	-0.935	3.438	-42.139	-41.354	0.011	-0.206	-0.590	-0.001
17	A	17	HIS	0	0.017	0.012	2.423	-24.254	-18.929	4.035	-4.053	-5.308	-0.039
18	A	18	PRO	0	0.023	0.002	2.499	4.467	5.081	1.499	0.057	-2.170	-0.004
19	A	19	ASN	0	-0.010	0.003	5.176	4.356	4.387	-0.001	-0.008	-0.022	0.000
25	A	25	SER	0	-0.008	0.002	3.312	1.343	1.957	0.119	-0.202	-0.531	0.000
26	A	26	ARG	1	0.908	0.932	6.282	19.347	19.413	-0.001	-0.003	-0.062	0.000
27	A	27	THR	0	0.001	0.007	2.460	0.319	0.499	3.022	-0.702	-2.500	0.003
28	A	28	LEU	0	0.004	0.019	2.431	-14.404	-12.291	2.015	-1.125	-3.004	-0.006
29	A	29	GLU	-1	-0.749	-0.880	3.437	-27.122	-27.351	0.041	0.321	-0.134	0.000
31	A	31	SER	0	-0.017	-0.015	1.950	-24.533	-23.206	6.240	-3.742	-3.825	-0.049
32	A	32	VAL	0	0.021	0.013	4.065	2.497	2.760	-0.001	-0.124	-0.138	-0.001
4	A	4	GLU	-1	-0.811	-0.890	6.411	-32.710	-32.710	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.900	-0.949	9.317	-23.277	-23.277	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.010	-0.003	12.881	-0.242	-0.242	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.012	0.039	16.410	0.669	0.669	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.902	-0.960	19.723	-13.316	-13.316	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.800	-0.885	20.304	-13.830	-13.830	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.030	-0.009	17.756	-0.322	-0.322	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.823	0.902	11.623	22.572	22.572	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.005	-0.007	12.614	0.295	0.295	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.005	-0.007	7.988	-1.990	-1.990	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.020	0.022	8.024	2.868	2.868	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.068	-0.034	5.399	-8.277	-8.277	0.000	0.000	0.000	0.000
20	A	20	LYS	1	1.047	1.010	7.379	16.875	16.875	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.045	0.033	9.609	0.105	0.105	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.015	0.002	5.336	-4.458	-4.458	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.004	0.023	7.059	1.182	1.182	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.035	-0.003	6.389	-3.212	-3.212	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.047	-0.030	6.359	2.588	2.588	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.942	0.976	7.017	28.092	28.092	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.890	-0.947	6.895	-32.374	-32.374	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.012	-0.003	7.007	2.307	2.307	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.017	-0.007	8.882	2.944	2.944	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.023	-0.008	11.715	2.206	2.206	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.837	0.897	6.554	37.807	37.807	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.042	0.019	12.826	1.705	1.705	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.034	-0.016	14.718	2.325	2.325	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.025	-0.018	16.714	1.114	1.114	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.824	-0.874	16.490	-17.366	-17.366	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.935	-0.981	18.503	-12.839	-12.839	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.092	-0.056	19.057	0.381	0.381	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.046	-0.005	16.203	0.070	0.070	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.883	0.909	19.605	12.871	12.871	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.005	0.003	20.321	0.554	0.554	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.018	-0.005	13.961	-0.724	-0.724	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.011	0.009	14.944	0.884	0.884	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.008	0.004	10.185	-1.845	-1.845	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.037	0.019	11.176	1.733	1.733	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.046	0.020	9.441	-3.025	-3.025	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.027	0.006	9.167	-2.700	-2.700	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.018	0.005	11.261	1.375	1.375	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.965	-0.987	13.364	-17.562	-17.562	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.730	0.885	5.956	36.271	36.271	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.049	-0.033	11.324	1.622	1.622	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.077	-0.024	10.171	-2.569	-2.569	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.012	-0.013	9.378	-1.463	-1.463	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.023	-0.012	10.850	1.787	1.787	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.033	0.026	11.748	1.185	1.185	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.017	-0.007	11.068	-1.596	-1.596	0.000	0.000	0.000	0.000
63	A	63	ASP	0	-0.057	-0.039	9.617	0.681	0.681	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.067	0.034	11.691	0.574	0.574	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.048	0.011	15.206	0.207	0.207	0.000	0.000	0.000	0.000
66	A	66	GLU	0	-0.055	-0.024	11.321	0.363	0.363	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.033	0.013	14.652	0.369	0.369	0.000	0.000	0.000	0.000
68	A	68	LYS	0	-0.043	-0.017	17.074	0.438	0.438	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.018	-0.002	14.544	0.840	0.840	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.094	-0.032	15.065	0.058	0.058	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.000	-0.017	18.605	0.417	0.417	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.795	0.879	19.893	13.064	13.064	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.046	0.020	22.159	-0.384	-0.384	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.861	-0.937	21.533	-11.982	-11.982	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.829	-0.886	17.933	-14.347	-14.347	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.013	-0.010	17.874	-0.862	-0.862	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.808	-0.896	19.751	-11.970	-11.970	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.770	-0.860	14.293	-19.157	-19.157	0.000	0.000	0.000	0.000
79	A	79	TRP	0	-0.068	-0.037	13.656	-0.804	-0.804	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.013	0.001	16.179	-0.661	-0.661	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.761	-0.858	18.170	-14.351	-14.351	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.806	0.891	10.633	20.606	20.606	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.029	-0.019	13.328	-1.278	-1.278	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.016	0.008	14.961	-0.484	-0.484	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.835	-0.917	14.461	-17.683	-17.683	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.090	-0.045	9.665	-0.931	-0.931	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.005	-0.026	12.708	-0.745	-0.745	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.030	-0.017	15.736	0.123	0.123	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.030	-0.003	13.181	0.482	0.482	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.010	0.002	13.639	-0.457	-0.457	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.025	0.005	15.943	0.763	0.763	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.036	-0.030	18.789	1.377	1.377	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.015	0.011	15.672	0.036	0.036	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.049	-0.040	18.711	1.222	1.222	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.828	0.927	18.585	17.021	17.021	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.022	0.000	20.805	-0.542	-0.542	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.003	0.005	17.170	-0.456	-0.456	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.015	-0.008	18.179	0.774	0.774	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.001	0.007	15.577	-1.337	-1.337	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.003	-0.003	15.143	1.264	1.264	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.001	-0.022	14.702	-1.405	-1.405	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.747	-0.881	14.858	-15.472	-15.472	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.013	0.000	14.823	-1.047	-1.047	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.007	-0.018	14.943	1.013	1.013	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.031	0.010	14.026	-1.487	-1.487	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.007	-0.001	14.865	1.158	1.158	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.054	0.027	15.293	-0.990	-0.990	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.038	-0.001	11.828	0.160	0.160	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.013	0.005	12.993	-0.694	-0.694	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.005	-0.009	13.822	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.013	-0.027	16.995	0.026	0.026	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.042	0.017	10.580	0.159	0.159	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.035	0.019	15.034	0.130	0.130	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.061	-0.025	16.678	0.637	0.637	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.028	0.015	16.779	0.849	0.849	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.005	-0.001	13.027	-0.147	-0.147	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.747	-0.836	19.065	-13.562	-13.562	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.089	-0.056	21.420	1.091	1.091	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.820	0.900	18.917	13.335	13.335	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.001	0.010	19.823	0.877	0.877	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.033	0.008	19.337	-0.753	-0.753	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.060	0.032	19.800	0.540	0.540	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.048	-0.063	21.443	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.008	-0.006	21.366	0.287	0.287	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.035	0.000	18.816	-0.222	-0.222	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.018	-0.001	19.187	1.116	1.116	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.035	0.011	18.760	-1.022	-1.022	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.002	-0.011	19.449	0.674	0.674	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.015	0.030	19.713	-1.002	-1.002	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.005	-0.003	20.065	0.540	0.540	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.797	-0.928	19.604	-14.019	-14.019	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.022	0.010	22.416	0.217	0.217	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.948	0.971	25.695	11.047	11.047	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.039	-0.012	21.533	0.446	0.446	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.022	0.021	23.588	-0.111	-0.111	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.015	0.001	19.669	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.029	0.008	22.899	0.297	0.297	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.006	-0.015	22.526	-0.600	-0.600	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.001	0.007	24.144	-0.078	-0.078	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.057	0.022	19.340	0.176	0.176	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.041	0.011	21.798	-0.071	-0.071	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.006	-0.011	22.484	0.178	0.178	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.029	0.022	24.938	0.304	0.304	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.020	0.011	19.552	0.188	0.188	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.002	0.010	23.813	0.135	0.135	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.006	-0.003	25.453	0.311	0.311	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.027	-0.015	26.258	0.365	0.365	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.033	-0.025	23.684	0.208	0.208	0.000	0.000	0.000	0.000
149	A	149	HIS	1	0.810	0.890	24.952	11.682	11.682	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.052	0.046	29.225	0.309	0.309	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.011	-0.009	31.316	-0.184	-0.184	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.040	0.020	32.662	-0.177	-0.177	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.034	0.015	29.261	0.058	0.058	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.049	0.006	27.567	-0.204	-0.204	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.029	0.001	29.022	-0.063	-0.063	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.849	-0.885	31.395	-9.209	-9.209	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.009	0.010	25.048	-0.143	-0.143	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.015	-0.024	25.468	-0.192	-0.192	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.019	-0.011	27.524	0.024	0.024	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.001	0.017	30.069	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	CYS	0	-0.109	-0.026	26.039	-0.129	-0.129	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.011	0.003	26.351	-0.173	-0.173	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.047	-0.043	23.021	-0.567	-0.567	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.035	-0.015	23.469	0.518	0.518	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.768	-0.890	23.474	-11.198	-11.198	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.080	0.026	24.470	0.077	0.077	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.013	-0.012	25.703	0.109	0.109	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.871	0.931	27.583	9.969	9.969	0.000	0.000	0.000	0.000
169	A	169	CYS	0	-0.049	-0.023	23.961	-0.119	-0.119	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.011	-0.006	26.267	-0.075	-0.075	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.971	-0.970	28.879	-9.016	-9.016	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.055	-0.076	27.218	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.922	0.964	28.632	9.615	9.615	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.025	-0.001	23.326	-0.220	-0.220	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.026	-0.018	21.847	-0.572	-0.572	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.020	-0.012	24.195	0.079	0.079	0.000	0.000	0.000	0.000
177	A	177	GLN	0	0.004	-0.007	24.629	0.214	0.214	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.015	0.016	24.120	-0.496	-0.496	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.027	0.001	22.792	0.447	0.447	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.794	-0.872	24.028	-11.913	-11.913	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.026	-0.016	19.333	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.068	-0.032	19.857	-0.677	-0.677	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.032	0.016	22.049	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.038	-0.005	17.469	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.007	-0.003	14.923	-0.124	-0.124	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.900	-0.942	18.408	-13.257	-13.257	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.062	0.029	21.720	0.241	0.241	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.012	-0.010	18.637	0.262	0.262	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.022	0.003	17.257	0.023	0.023	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.020	-0.005	20.611	0.523	0.523	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.024	0.002	23.293	0.493	0.493	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.009	-0.007	20.290	0.283	0.283	0.000	0.000	0.000	0.000
193	A	193	HIS	1	0.829	0.881	22.368	14.091	14.091	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.023	0.003	24.769	0.478	0.478	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.024	-0.004	24.503	0.250	0.250	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.014	0.017	23.557	0.235	0.235	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.093	-0.040	25.568	0.402	0.402	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.004	0.005	28.673	0.388	0.388	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.021	-0.005	29.407	-0.250	-0.250	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.080	0.039	26.997	0.040	0.040	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.019	-0.003	28.570	-0.164	-0.164	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.034	0.016	30.906	0.011	0.011	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.025	0.028	23.898	0.116	0.116	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.030	0.019	25.275	-0.127	-0.127	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.049	-0.031	27.360	-0.267	-0.267	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.015	-0.017	30.015	0.191	0.191	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.835	0.917	20.258	15.221	15.221	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.911	0.951	24.584	11.997	11.997	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.049	-0.020	27.654	0.075	0.075	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.011	-0.010	26.982	0.144	0.144	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.019	-0.008	22.412	0.355	0.355	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.947	0.997	25.684	10.249	10.249	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.005	-0.006	27.724	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	214	PHE	0	0.038	0.020	22.078	0.033	0.033	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.012	-0.002	22.192	-0.191	-0.191	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.021	-0.003	24.054	-0.241	-0.241	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.003	0.006	24.926	0.061	0.061	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.018	0.000	19.385	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.746	-0.831	21.967	-13.929	-13.929	0.000	0.000	0.000	0.000
220	A	220	GLN	0	0.019	-0.001	24.719	0.093	0.093	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.063	-0.042	23.038	0.255	0.255	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.707	0.821	18.783	14.698	14.698	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.889	-0.946	23.361	-11.299	-11.299	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.033	-0.017	26.792	0.230	0.230	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.035	-0.034	23.709	0.208	0.208	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.826	0.891	22.312	12.966	12.966	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.015	-0.006	25.493	0.162	0.162	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.055	-0.013	27.425	0.340	0.340	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.068	-0.028	24.018	0.329	0.329	0.000	0.000	0.000	0.000
230	A	230	LYS	0	-0.067	-0.036	26.689	1.098	1.098	0.000	0.000	0.000	0.000

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