FMO DATABASE

FMODB ID: GV8M1

Calculation Name: 2HQ1-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HQ1

Chain ID: A

ChEMBL ID:

UniProt ID: A3DDY9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2591399.667098
FMO2-HF: Nuclear repulsion	2506189.530814
FMO2-HF: Total energy	-85210.136284
FMO2-MP2: Total energy	-85456.671043

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.
5.046	12.091	7.555	-3.981	-10.622	-0.067

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 : 0.810 / q_NPA : 0.906

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	LEU	0	0.021	0.026	3.405	6.855	9.094	-0.013	-0.985	-1.242	-0.005
4	A	4	LYS	1	0.862	0.936	2.474	52.567	54.042	0.732	-0.655	-1.552	-0.002
5	A	5	GLY	0	0.008	0.007	4.329	3.451	3.578	-0.001	-0.041	-0.086	0.000
27	A	27	ASN	0	-0.034	-0.021	3.618	-6.016	-5.637	0.004	-0.048	-0.335	0.000
28	A	28	MET	0	-0.082	-0.020	2.410	-14.514	-11.077	1.701	-2.059	-3.079	-0.024
29	A	29	GLY	0	0.000	-0.022	2.406	-17.465	-15.455	4.977	-3.167	-3.821	-0.034
30	A	30	ALA	0	0.005	0.020	3.631	3.708	1.086	0.155	2.974	-0.507	-0.002
6	A	6	LYS	1	0.859	0.943	7.562	35.808	35.808	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.011	-0.014	9.269	-2.045	-2.045	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.017	-0.009	11.094	0.764	0.764	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.017	0.007	12.949	0.283	0.283	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.013	0.002	13.924	-0.206	-0.206	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.027	0.008	16.978	0.269	0.269	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.026	0.015	20.276	-0.250	-0.250	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.008	-0.026	17.011	0.117	0.117	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.032	-0.011	18.252	-0.243	-0.243	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.916	0.949	19.991	12.123	12.123	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.059	0.032	20.311	-0.168	-0.168	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.062	0.032	18.127	-0.730	-0.730	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.075	0.034	17.394	-0.891	-0.891	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.796	0.891	15.549	14.820	14.820	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.038	0.015	13.954	-1.332	-1.332	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.016	-0.001	12.624	-1.799	-1.799	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.013	0.005	11.535	-1.989	-1.989	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.018	0.019	9.484	-2.556	-2.556	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.885	0.950	7.202	27.337	27.337	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.021	-0.007	6.881	-4.472	-4.472	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.036	0.011	6.264	-4.159	-4.159	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.022	-0.003	7.176	-0.435	-0.435	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.003	-0.010	9.606	0.570	0.570	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.017	0.003	12.598	0.961	0.961	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.001	0.010	14.956	0.059	0.059	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.013	-0.017	17.527	0.650	0.650	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.007	-0.001	21.264	-0.141	-0.141	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.048	0.031	24.322	0.115	0.115	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.073	0.021	26.852	-0.271	-0.271	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.008	0.007	28.272	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.086	-0.038	24.904	0.055	0.055	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.066	0.023	25.597	-0.273	-0.273	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.004	-0.007	22.095	0.034	0.034	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.024	0.005	19.521	-0.594	-0.594	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.778	-0.874	19.343	-13.078	-13.078	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.030	0.025	19.131	-0.471	-0.471	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.035	0.006	15.742	-0.622	-0.622	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.006	-0.007	14.951	-1.160	-1.160	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.900	-0.946	14.369	-15.882	-15.882	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.869	-0.923	14.410	-16.374	-16.374	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.020	-0.026	10.832	-1.431	-1.431	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.873	0.947	9.621	21.446	21.446	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.004	0.003	10.903	-0.735	-0.735	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.042	-0.017	8.221	-0.312	-0.312	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.002	0.001	6.606	-3.147	-3.147	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.054	-0.009	6.353	-1.989	-1.989	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.049	-0.025	7.463	3.419	3.419	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.002	-0.001	9.977	-0.728	-0.728	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.010	0.022	13.024	0.818	0.818	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.004	-0.015	16.791	-0.333	-0.333	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.034	0.034	19.677	0.545	0.545	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.820	0.880	22.515	11.925	11.925	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.062	0.029	25.292	0.343	0.343	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.909	-0.962	26.932	-10.427	-10.427	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.027	0.000	24.385	0.317	0.317	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.955	0.999	27.794	9.418	9.418	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.065	-0.053	30.898	0.595	0.595	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.002	-0.021	30.631	-0.327	-0.327	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.892	-0.931	30.600	-9.666	-9.666	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.807	-0.900	28.305	-10.564	-10.564	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.045	-0.012	25.599	-0.579	-0.579	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.787	-0.885	25.864	-11.556	-11.556	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.048	-0.009	26.047	-0.688	-0.688	0.000	0.000	0.000	0.000
73	A	73	MET	0	0.018	0.008	21.633	-0.528	-0.528	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.005	-0.004	21.971	-0.772	-0.772	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.834	0.907	22.172	11.272	11.272	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.033	-0.017	21.370	-0.490	-0.490	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.025	0.005	17.965	-0.659	-0.659	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.067	-0.019	18.092	-0.961	-0.961	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.824	-0.904	20.334	-12.710	-12.710	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.038	-0.003	17.093	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.027	-0.035	13.661	-1.139	-1.139	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.014	0.009	15.653	-0.697	-0.697	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.802	0.867	12.695	21.842	21.842	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.026	-0.009	15.921	-0.511	-0.511	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.780	-0.827	12.515	-22.960	-22.960	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.013	-0.001	10.041	0.246	0.246	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.011	0.007	14.391	0.211	0.211	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.002	0.001	14.338	0.247	0.247	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.007	-0.016	17.385	0.365	0.365	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.017	-0.014	19.328	0.329	0.329	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.015	0.012	21.264	0.083	0.083	0.000	0.000	0.000	0.000
92	A	107	TRP	0	0.011	-0.002	37.079	-0.086	-0.086	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.870	-0.948	38.464	-7.755	-7.755	0.000	0.000	0.000	0.000
94	A	109	ASP	-1	-0.916	-0.962	36.237	-8.899	-8.899	0.000	0.000	0.000	0.000
95	A	110	VAL	0	0.029	0.022	33.217	-0.220	-0.220	0.000	0.000	0.000	0.000
96	A	111	LEU	0	0.009	0.006	32.845	-0.336	-0.336	0.000	0.000	0.000	0.000
97	A	112	ASN	0	-0.039	-0.034	33.050	-0.321	-0.321	0.000	0.000	0.000	0.000
98	A	113	THR	0	-0.006	-0.024	30.625	-0.301	-0.301	0.000	0.000	0.000	0.000
99	A	114	ASN	0	0.017	0.036	27.715	-0.741	-0.741	0.000	0.000	0.000	0.000
100	A	115	LEU	0	-0.011	0.019	28.383	-0.257	-0.257	0.000	0.000	0.000	0.000
101	A	116	LYS	1	0.872	0.938	29.677	8.877	8.877	0.000	0.000	0.000	0.000
102	A	117	SER	0	0.026	-0.005	27.021	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	118	ALA	0	0.040	0.034	25.091	-0.350	-0.350	0.000	0.000	0.000	0.000
104	A	119	TYR	0	0.012	0.028	25.870	-0.233	-0.233	0.000	0.000	0.000	0.000
105	A	120	LEU	0	-0.039	-0.020	28.273	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	121	CYS	0	-0.010	-0.005	23.094	-0.159	-0.159	0.000	0.000	0.000	0.000
107	A	122	THR	0	0.024	-0.014	23.470	-0.543	-0.543	0.000	0.000	0.000	0.000
108	A	123	LYS	1	0.899	0.958	24.515	9.593	9.593	0.000	0.000	0.000	0.000
109	A	124	ALA	0	0.018	0.016	25.863	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	125	VAL	0	0.057	0.018	19.776	-0.120	-0.120	0.000	0.000	0.000	0.000
111	A	126	SER	0	-0.047	-0.019	22.797	-0.210	-0.210	0.000	0.000	0.000	0.000
112	A	127	LYS	1	0.794	0.882	24.563	11.164	11.164	0.000	0.000	0.000	0.000
113	A	128	ILE	0	-0.033	-0.017	20.083	0.240	0.240	0.000	0.000	0.000	0.000
114	A	129	MET	0	-0.006	0.005	17.216	0.029	0.029	0.000	0.000	0.000	0.000
115	A	130	LEU	0	-0.007	-0.007	21.280	-0.097	-0.097	0.000	0.000	0.000	0.000
116	A	131	LYS	1	0.892	0.948	23.363	11.825	11.825	0.000	0.000	0.000	0.000
117	A	132	GLN	0	-0.027	-0.021	17.399	-0.087	-0.087	0.000	0.000	0.000	0.000
118	A	133	LYS	1	0.915	0.977	19.492	11.727	11.727	0.000	0.000	0.000	0.000
119	A	134	SER	0	0.010	0.003	16.609	-0.598	-0.598	0.000	0.000	0.000	0.000
120	A	135	GLY	0	0.041	0.008	16.127	0.057	0.057	0.000	0.000	0.000	0.000
121	A	136	LYS	1	0.799	0.902	12.955	22.316	22.316	0.000	0.000	0.000	0.000
122	A	137	ILE	0	0.017	0.002	16.273	-0.454	-0.454	0.000	0.000	0.000	0.000
123	A	138	ILE	0	-0.012	-0.008	13.783	0.358	0.358	0.000	0.000	0.000	0.000
124	A	139	ASN	0	-0.001	-0.023	18.265	-0.145	-0.145	0.000	0.000	0.000	0.000
125	A	140	ILE	0	0.005	0.003	17.637	-0.124	-0.124	0.000	0.000	0.000	0.000
126	A	141	THR	0	0.041	0.011	21.709	0.375	0.375	0.000	0.000	0.000	0.000
127	A	142	SER	-1	-0.733	-0.811	24.395	-11.185	-11.185	0.000	0.000	0.000	0.000
128	A	143	ILE	0	0.023	0.018	23.012	0.442	0.442	0.000	0.000	0.000	0.000
129	A	144	ALA	0	0.021	0.009	25.995	0.245	0.245	0.000	0.000	0.000	0.000
130	A	145	GLY	0	-0.050	-0.033	27.681	0.299	0.299	0.000	0.000	0.000	0.000
131	A	146	ILE	0	0.001	-0.021	28.160	0.292	0.292	0.000	0.000	0.000	0.000
132	A	147	ILE	0	-0.076	-0.020	28.757	0.253	0.253	0.000	0.000	0.000	0.000
133	A	148	GLY	0	0.067	0.035	31.133	0.075	0.075	0.000	0.000	0.000	0.000
134	A	149	ASN	0	-0.045	-0.016	34.825	0.220	0.220	0.000	0.000	0.000	0.000
135	A	150	ALA	0	0.033	0.036	37.256	0.109	0.109	0.000	0.000	0.000	0.000
136	A	151	GLY	0	0.030	0.007	35.950	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	152	GLN	0	-0.017	-0.026	36.848	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	153	ALA	0	0.038	0.027	37.296	-0.175	-0.175	0.000	0.000	0.000	0.000
139	A	154	ASN	0	-0.018	-0.013	38.032	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	155	TYR	0	-0.037	-0.039	29.614	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	156	ALA	0	0.025	0.008	33.243	-0.287	-0.287	0.000	0.000	0.000	0.000
142	A	157	ALA	0	-0.007	-0.006	34.035	-0.187	-0.187	0.000	0.000	0.000	0.000
143	A	158	SER	0	0.001	-0.010	32.199	-0.089	-0.089	0.000	0.000	0.000	0.000
144	A	159	LYS	0	0.021	0.012	28.437	-0.434	-0.434	0.000	0.000	0.000	0.000
145	A	160	ALA	0	0.009	0.002	29.739	-0.290	-0.290	0.000	0.000	0.000	0.000
146	A	161	GLY	0	0.011	0.003	31.744	-0.093	-0.093	0.000	0.000	0.000	0.000
147	A	162	LEU	0	0.002	0.001	24.756	-0.123	-0.123	0.000	0.000	0.000	0.000
148	A	163	ILE	0	0.023	0.027	26.992	-0.382	-0.382	0.000	0.000	0.000	0.000
149	A	164	GLY	0	-0.012	-0.006	28.358	-0.112	-0.112	0.000	0.000	0.000	0.000
150	A	165	PHE	0	-0.006	-0.010	25.988	0.003	0.003	0.000	0.000	0.000	0.000
151	A	166	THR	0	0.025	-0.007	23.388	-0.328	-0.328	0.000	0.000	0.000	0.000
152	A	167	LYS	1	0.939	0.981	25.922	10.312	10.312	0.000	0.000	0.000	0.000
153	A	168	SER	0	-0.017	0.000	28.173	0.167	0.167	0.000	0.000	0.000	0.000
154	A	169	ILE	0	0.001	0.001	24.444	0.019	0.019	0.000	0.000	0.000	0.000
155	A	170	ALA	0	0.000	0.006	24.629	-0.178	-0.178	0.000	0.000	0.000	0.000
156	A	171	LYS	1	0.936	0.965	25.608	9.153	9.153	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.947	-0.964	28.937	-10.187	-10.187	0.000	0.000	0.000	0.000
158	A	173	PHE	0	-0.006	-0.027	24.556	0.043	0.043	0.000	0.000	0.000	0.000
159	A	174	ALA	0	0.067	0.051	24.161	-0.345	-0.345	0.000	0.000	0.000	0.000
160	A	175	ALA	0	-0.030	-0.019	24.971	-0.275	-0.275	0.000	0.000	0.000	0.000
161	A	176	LYS	1	0.804	0.903	25.331	11.138	11.138	0.000	0.000	0.000	0.000
162	A	177	GLY	0	0.036	0.025	21.610	-0.345	-0.345	0.000	0.000	0.000	0.000
163	A	178	ILE	0	-0.074	-0.025	19.932	-0.882	-0.882	0.000	0.000	0.000	0.000
164	A	179	TYR	0	0.022	0.016	17.165	0.762	0.762	0.000	0.000	0.000	0.000
165	A	180	CYS	0	-0.084	-0.024	19.729	-0.070	-0.070	0.000	0.000	0.000	0.000
166	A	181	ASN	0	0.025	-0.009	18.316	1.058	1.058	0.000	0.000	0.000	0.000
167	A	182	ALA	0	0.008	0.004	20.717	-0.118	-0.118	0.000	0.000	0.000	0.000
168	A	183	VAL	0	-0.012	-0.003	17.247	-0.299	-0.299	0.000	0.000	0.000	0.000
169	A	184	ALA	0	0.011	0.004	20.670	0.253	0.253	0.000	0.000	0.000	0.000
170	A	185	PRO	0	-0.029	-0.019	21.589	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	186	GLY	0	0.066	0.051	23.881	0.446	0.446	0.000	0.000	0.000	0.000
172	A	187	ILE	0	-0.020	-0.012	26.498	-0.152	-0.152	0.000	0.000	0.000	0.000
173	A	188	ILE	0	-0.037	-0.013	21.956	-0.251	-0.251	0.000	0.000	0.000	0.000
174	A	189	LYS	1	0.842	0.903	22.552	12.125	12.125	0.000	0.000	0.000	0.000
175	A	190	THR	0	-0.013	-0.013	23.272	-0.396	-0.396	0.000	0.000	0.000	0.000
176	A	191	ASP	-1	-0.828	-0.921	25.552	-10.754	-10.754	0.000	0.000	0.000	0.000
177	A	192	MET	0	0.006	-0.006	27.609	0.441	0.441	0.000	0.000	0.000	0.000
178	A	193	THR	0	-0.011	-0.006	27.951	0.181	0.181	0.000	0.000	0.000	0.000
179	A	194	ASP	-1	-0.873	-0.930	26.439	-10.933	-10.933	0.000	0.000	0.000	0.000
180	A	195	VAL	0	-0.025	-0.010	29.873	0.238	0.238	0.000	0.000	0.000	0.000
181	A	196	LEU	0	-0.001	0.013	32.377	0.294	0.294	0.000	0.000	0.000	0.000
182	A	197	PRO	0	-0.005	-0.012	34.961	0.016	0.016	0.000	0.000	0.000	0.000
183	A	198	ASP	-1	-0.886	-0.939	37.030	-8.150	-8.150	0.000	0.000	0.000	0.000
184	A	199	LYS	1	1.024	1.012	38.126	6.743	6.743	0.000	0.000	0.000	0.000
185	A	200	VAL	0	-0.013	-0.010	37.565	0.021	0.021	0.000	0.000	0.000	0.000
186	A	201	LYS	1	0.882	0.954	30.587	9.365	9.365	0.000	0.000	0.000	0.000
187	A	202	GLU	-1	-0.908	-0.953	34.893	-7.846	-7.846	0.000	0.000	0.000	0.000
188	A	203	MET	0	-0.045	-0.020	37.068	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	204	TYR	0	-0.019	-0.021	33.467	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	205	LEU	0	0.007	0.002	30.740	-0.185	-0.185	0.000	0.000	0.000	0.000
191	A	206	ASN	0	-0.013	-0.019	33.612	-0.203	-0.203	0.000	0.000	0.000	0.000
192	A	207	ASN	0	-0.009	0.007	35.322	0.173	0.173	0.000	0.000	0.000	0.000
193	A	208	ILE	0	0.041	0.046	29.099	-0.079	-0.079	0.000	0.000	0.000	0.000
194	A	209	PRO	0	-0.017	-0.001	31.141	0.083	0.083	0.000	0.000	0.000	0.000
195	A	210	LEU	0	-0.038	-0.023	25.325	0.023	0.023	0.000	0.000	0.000	0.000
196	A	211	LYS	1	0.775	0.890	29.129	8.653	8.653	0.000	0.000	0.000	0.000
197	A	212	ARG	1	0.914	0.963	23.976	11.726	11.726	0.000	0.000	0.000	0.000
198	A	213	PHE	0	0.016	0.007	26.775	0.078	0.078	0.000	0.000	0.000	0.000
199	A	214	GLY	0	0.074	0.047	23.044	-0.188	-0.188	0.000	0.000	0.000	0.000
200	A	215	THR	0	-0.047	-0.058	18.125	0.206	0.206	0.000	0.000	0.000	0.000
201	A	216	PRO	0	0.038	0.002	17.800	-0.383	-0.383	0.000	0.000	0.000	0.000
202	A	217	GLU	-1	-0.850	-0.915	14.147	-17.262	-17.262	0.000	0.000	0.000	0.000
203	A	218	GLU	-1	-0.903	-0.935	14.401	-15.740	-15.740	0.000	0.000	0.000	0.000
204	A	219	VAL	0	0.038	0.014	15.908	-0.644	-0.644	0.000	0.000	0.000	0.000
205	A	220	ALA	0	-0.006	-0.001	12.753	-0.571	-0.571	0.000	0.000	0.000	0.000
206	A	221	ASN	0	-0.001	-0.005	11.108	-3.848	-3.848	0.000	0.000	0.000	0.000
207	A	222	VAL	0	0.014	0.025	12.036	-1.073	-1.073	0.000	0.000	0.000	0.000
208	A	223	VAL	0	0.005	-0.002	12.788	-0.258	-0.258	0.000	0.000	0.000	0.000
209	A	224	GLY	0	0.019	-0.004	9.394	-0.932	-0.932	0.000	0.000	0.000	0.000
210	A	225	PHE	0	0.013	0.010	9.465	-1.521	-1.521	0.000	0.000	0.000	0.000
211	A	226	LEU	0	-0.004	0.008	11.484	-0.330	-0.330	0.000	0.000	0.000	0.000
212	A	227	ALA	0	0.003	0.006	9.583	0.629	0.629	0.000	0.000	0.000	0.000
213	A	228	SER	0	-0.069	-0.040	8.282	-1.147	-1.147	0.000	0.000	0.000	0.000
214	A	229	ASP	-1	-0.815	-0.907	9.145	-26.377	-26.377	0.000	0.000	0.000	0.000
215	A	230	ASP	-1	-0.911	-0.948	9.648	-26.189	-26.189	0.000	0.000	0.000	0.000
216	A	231	SER	0	-0.060	-0.035	12.283	1.997	1.997	0.000	0.000	0.000	0.000
217	A	232	ASN	0	-0.026	-0.034	13.430	1.253	1.253	0.000	0.000	0.000	0.000
218	A	233	TYR	0	-0.032	-0.026	16.437	0.559	0.559	0.000	0.000	0.000	0.000
219	A	234	ILE	0	0.002	0.028	17.419	0.906	0.906	0.000	0.000	0.000	0.000
220	A	235	THR	0	0.030	0.014	19.594	-0.621	-0.621	0.000	0.000	0.000	0.000
221	A	236	GLY	0	0.000	0.001	22.257	0.513	0.513	0.000	0.000	0.000	0.000
222	A	237	GLN	0	-0.068	-0.039	21.882	0.755	0.755	0.000	0.000	0.000	0.000
223	A	238	VAL	0	0.006	-0.012	22.804	-0.260	-0.260	0.000	0.000	0.000	0.000
224	A	239	ILE	0	-0.009	0.002	17.661	0.177	0.177	0.000	0.000	0.000	0.000
225	A	240	ASN	0	0.017	0.008	21.683	-0.325	-0.325	0.000	0.000	0.000	0.000
226	A	241	ILE	0	-0.046	-0.028	18.906	-0.338	-0.338	0.000	0.000	0.000	0.000
227	A	242	ASP	-1	-0.767	-0.906	22.741	-11.374	-11.374	0.000	0.000	0.000	0.000
228	A	243	GLY	0	-0.009	0.002	25.608	0.265	0.265	0.000	0.000	0.000	0.000
229	A	244	GLY	0	-0.052	-0.038	27.040	0.275	0.275	0.000	0.000	0.000	0.000
230	A	245	LEU	-1	-0.951	-0.962	29.330	-9.400	-9.400	0.000	0.000	0.000	0.000

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