FMO DATABASE

FMODB ID: MR1VZ

Calculation Name: 1QO2-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QO2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0C7

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	241
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3159839.721992
FMO2-HF: Nuclear repulsion	3066721.021794
FMO2-HF: Total energy	-93118.700198
FMO2-MP2: Total energy	-93395.997326

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.
-189.925	-176.759	30.786	-13.927	-30.021	-0.185

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 : 0.714 / q_NPA : 0.891

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	VAL	0	-0.018	-0.001	2.102	3.575	5.711	2.127	-1.296	-2.967	-0.007
4	A	4	VAL	0	0.018	0.015	4.274	3.478	3.694	0.001	-0.050	-0.166	0.000
203	A	203	LEU	0	0.009	0.019	2.286	-2.383	-1.699	1.286	-0.621	-1.349	0.000
204	A	204	LYS	1	0.982	0.988	2.737	19.266	19.604	1.121	-0.065	-1.394	-0.011
205	A	205	THR	0	-0.046	-0.036	5.366	-0.009	0.085	-0.001	-0.003	-0.089	0.000
206	A	206	ALA	0	0.022	0.021	2.092	0.007	-0.320	2.828	-0.757	-1.744	-0.001
207	A	207	GLN	0	0.057	0.020	2.072	-30.952	-28.781	8.964	-4.000	-7.134	-0.045
208	A	208	LYS	1	0.870	0.925	3.797	23.911	21.898	0.068	2.266	-0.320	0.001
210	A	210	HIS	0	-0.051	-0.014	3.311	-6.521	-4.140	0.453	-0.835	-2.000	-0.008
211	A	211	THR	0	-0.029	-0.017	5.314	0.544	0.554	-0.001	-0.005	-0.004	0.000
217	A	217	LEU	0	0.017	0.008	5.121	0.588	0.725	-0.001	-0.022	-0.114	0.000
218	A	218	LYS	1	0.872	0.932	4.473	24.205	24.544	-0.001	-0.050	-0.288	0.000
219	A	219	GLY	0	0.013	0.000	2.626	-17.379	-15.683	3.574	-2.774	-2.496	-0.013
220	A	220	VAL	0	-0.030	-0.012	2.400	6.784	5.720	1.218	1.972	-2.126	-0.004
221	A	221	ILE	0	-0.005	0.004	4.915	-2.062	-2.060	-0.001	-0.008	0.008	0.000
239	A	239	TYR	0	-0.088	-0.081	2.395	-0.189	0.983	0.628	-0.470	-1.330	-0.002
240	A	240	ALA	0	-0.023	0.001	1.981	-40.910	-37.877	5.056	-4.288	-3.801	-0.056
241	A	241	ARG	0	0.054	0.034	2.143	-42.876	-40.715	3.467	-2.921	-2.707	-0.039
5	A	5	PRO	0	0.015	0.025	7.684	1.957	1.957	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.007	-0.015	10.135	0.726	0.726	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.000	-0.008	12.832	0.576	0.576	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.868	-0.932	16.599	-14.484	-14.484	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.005	-0.005	19.687	0.169	0.169	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.056	-0.033	22.822	0.242	0.242	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.855	0.900	26.198	9.342	9.342	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.026	0.017	28.013	0.222	0.222	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.936	0.973	26.091	9.645	9.645	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.066	0.043	19.816	-0.195	-0.195	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.039	-0.019	21.601	0.511	0.511	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.949	0.977	18.280	12.703	12.703	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.019	0.028	21.495	0.572	0.572	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.003	0.002	22.033	-0.457	-0.457	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.921	0.957	21.137	11.223	11.223	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.050	0.035	22.039	0.265	0.265	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.774	0.866	23.307	10.059	10.059	0.000	0.000	0.000	0.000
22	A	22	LYS	1	1.069	1.022	26.796	8.928	8.928	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.861	-0.896	28.599	-9.256	-9.256	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.054	-0.021	27.057	0.304	0.304	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.014	-0.016	26.176	-0.527	-0.527	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.045	-0.010	22.095	0.341	0.341	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.004	-0.020	24.800	-0.200	-0.200	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.009	-0.036	19.776	0.068	0.068	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.932	-0.954	23.998	-10.154	-10.154	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.856	0.904	20.886	12.814	12.814	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.749	-0.859	24.092	-11.911	-11.911	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.033	-0.034	21.809	-0.651	-0.651	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.020	-0.008	21.379	-0.724	-0.724	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.874	-0.931	22.124	-12.659	-12.659	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.087	-0.038	16.550	-0.717	-0.717	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.016	-0.016	17.460	-1.181	-1.181	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.869	-0.936	17.798	-14.544	-14.544	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.824	0.913	17.903	15.598	15.598	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.067	-0.032	12.549	-1.237	-1.237	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.004	-0.002	13.955	-1.968	-1.968	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.870	-0.916	15.040	-16.551	-16.551	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.939	-0.969	13.520	-21.030	-21.030	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.000	0.003	11.344	-2.022	-2.022	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.072	-0.043	7.693	-3.503	-3.503	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.021	0.008	7.638	1.997	1.997	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.052	-0.027	9.326	1.878	1.878	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.020	0.019	10.116	-1.998	-1.998	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.009	0.005	12.158	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.046	0.019	13.838	0.382	0.382	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.005	0.000	17.400	0.183	0.183	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.753	-0.872	19.901	-11.165	-11.165	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.024	-0.015	21.996	0.402	0.402	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.010	0.011	25.152	0.292	0.292	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.022	0.001	27.063	0.703	0.703	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.057	-0.033	25.048	0.208	0.208	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.088	-0.041	25.494	0.183	0.183	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.850	-0.910	29.331	-8.948	-8.948	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.058	-0.006	31.421	0.148	0.148	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.026	-0.052	31.572	0.248	0.248	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.045	0.008	30.781	-0.333	-0.333	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.859	-0.909	30.970	-9.474	-9.474	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.025	-0.044	25.700	0.054	0.054	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.019	0.025	27.433	-0.308	-0.308	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.029	0.017	28.939	-0.228	-0.228	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.006	0.008	24.422	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.018	0.002	22.835	-0.371	-0.371	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.911	-0.961	25.292	-10.489	-10.489	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.852	0.941	27.129	10.519	10.519	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.012	0.005	20.897	-0.217	-0.217	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.040	-0.026	22.127	-0.662	-0.662	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.939	-0.953	22.760	-13.538	-13.538	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.034	-0.005	18.494	-0.794	-0.794	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.001	0.007	18.156	-1.192	-1.192	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.957	-0.976	16.080	-19.162	-19.162	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.821	0.909	13.170	20.277	20.277	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.009	0.014	14.368	-0.994	-0.994	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.008	0.007	11.744	-0.289	-0.289	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.015	0.014	16.150	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.046	0.018	19.428	0.118	0.118	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.007	0.005	20.501	0.228	0.228	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.030	0.007	23.523	0.188	0.188	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.031	-0.001	22.313	0.491	0.491	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.838	0.891	26.099	9.599	9.599	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.002	0.001	28.937	0.193	0.193	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.080	0.033	28.772	-0.346	-0.346	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.841	-0.910	30.185	-9.196	-9.196	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.077	-0.041	26.659	0.043	0.043	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.043	0.026	25.853	-0.287	-0.287	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.850	-0.927	26.499	-10.206	-10.206	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.886	0.950	28.985	9.521	9.521	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.010	-0.011	23.863	-0.103	-0.103	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.855	0.909	23.166	12.770	12.770	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.896	0.956	25.369	10.165	10.165	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.101	-0.044	26.128	0.145	0.145	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.070	0.041	23.004	-0.341	-0.341	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.032	-0.042	19.942	-0.924	-0.924	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.853	0.917	17.617	15.896	15.896	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.769	0.859	11.173	23.035	23.035	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.011	-0.020	17.463	0.380	0.380	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.040	-0.016	15.205	-0.171	-0.171	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.005	-0.003	18.881	0.836	0.836	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.000	-0.012	20.601	-0.151	-0.151	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.022	0.009	22.938	0.220	0.220	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.931	0.976	26.693	9.810	9.810	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.016	0.009	23.183	0.218	0.218	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.060	-0.025	24.675	0.109	0.109	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.915	-0.936	27.571	-9.395	-9.395	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.811	-0.887	29.619	-9.198	-9.198	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.024	0.017	27.113	-0.267	-0.267	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.046	-0.047	27.349	-0.268	-0.268	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.026	0.007	25.669	-0.120	-0.120	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.009	-0.002	21.715	-0.287	-0.287	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.908	0.974	24.714	10.811	10.811	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.045	0.009	27.177	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.021	-0.011	23.258	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.789	0.868	18.200	14.640	14.640	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.966	-0.976	24.741	-10.005	-10.005	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.044	-0.006	26.193	0.163	0.163	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.804	-0.868	22.510	-14.178	-14.178	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.006	-0.002	21.327	-0.521	-0.521	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.859	-0.914	15.717	-16.752	-16.752	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.017	-0.009	18.443	-0.427	-0.427	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.018	-0.004	13.596	-0.232	-0.232	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.044	0.014	16.523	0.464	0.464	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.002	0.000	16.438	-0.808	-0.808	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.005	-0.001	16.556	0.988	0.988	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.859	-0.926	16.488	-15.192	-15.192	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.031	-0.026	16.411	0.491	0.491	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.969	0.981	18.135	11.163	11.163	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.020	-0.004	19.081	0.432	0.432	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.017	-0.001	18.953	0.445	0.445	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.919	0.977	20.112	10.982	10.982	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.024	0.011	21.219	-0.475	-0.475	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.038	-0.020	21.323	0.486	0.486	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.057	0.029	20.923	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.961	0.965	24.710	9.933	9.933	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.024	-0.020	27.560	0.308	0.308	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.084	0.028	27.490	0.019	0.019	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.073	-0.033	26.975	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.028	-0.012	29.832	0.101	0.101	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.922	-0.948	30.038	-8.709	-8.709	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.953	-0.968	31.346	-8.307	-8.307	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.960	-0.973	28.423	-10.058	-10.058	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.005	-0.012	25.887	-0.322	-0.322	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.808	-0.892	23.757	-12.338	-12.338	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.019	-0.032	19.281	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.034	-0.009	18.909	-0.305	-0.305	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.013	-0.028	21.006	0.043	0.043	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.001	0.004	22.941	0.141	0.141	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.009	-0.011	17.102	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.909	0.957	21.130	12.609	12.609	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.953	0.995	23.226	10.593	10.593	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.008	-0.006	22.081	0.261	0.261	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.836	0.921	18.075	14.819	14.819	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.896	-0.928	22.443	-10.869	-10.869	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.048	-0.045	25.309	0.269	0.269	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.025	-0.010	22.894	0.053	0.053	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.001	0.008	17.761	-0.533	-0.533	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.864	-0.932	15.916	-16.519	-16.519	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.764	-0.855	10.346	-26.673	-26.673	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.007	-0.002	12.671	1.099	1.099	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.002	-0.001	11.725	-1.839	-1.839	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.011	0.021	11.661	0.284	0.284	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.015	0.000	11.688	-1.431	-1.431	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.806	-0.898	12.921	-16.485	-16.485	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.006	-0.012	14.978	-0.082	-0.082	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.865	-0.940	17.611	-13.306	-13.306	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.827	0.954	13.250	15.280	15.280	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.811	-0.920	13.596	-16.739	-16.739	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.073	-0.047	16.110	0.393	0.393	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.092	-0.072	18.557	0.459	0.459	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.031	-0.007	16.921	0.214	0.214	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.007	0.012	15.739	-0.316	-0.316	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.708	-0.790	9.526	-20.898	-20.898	0.000	0.000	0.000	0.000
175	A	175	HIS	1	0.795	0.897	8.443	20.870	20.870	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.829	-0.890	10.410	-16.463	-16.463	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.015	-0.021	5.407	-0.461	-0.461	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.066	-0.043	10.106	-0.241	-0.241	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.006	0.015	13.669	0.291	0.291	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.021	-0.028	8.708	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.861	0.924	11.452	18.756	18.756	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.895	0.966	12.353	13.006	13.006	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.008	-0.002	14.235	0.424	0.424	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.000	-0.003	11.003	0.292	0.292	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.000	-0.007	12.918	0.123	0.123	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.852	-0.942	15.394	-12.732	-12.732	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.049	-0.027	17.148	0.828	0.828	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.915	-0.945	15.628	-14.662	-14.662	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.017	0.007	13.495	0.316	0.316	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.909	0.951	10.335	18.730	18.730	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.017	-0.018	8.913	1.286	1.286	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.011	-0.001	6.166	-3.456	-3.456	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.029	0.009	6.498	2.463	2.463	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.034	0.005	7.580	-1.555	-1.555	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.046	0.026	10.156	1.091	1.091	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.025	0.001	10.703	-0.487	-0.487	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.031	-0.009	5.572	-0.914	-0.914	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.060	-0.083	8.295	0.174	0.174	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.008	-0.019	9.102	0.443	0.443	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.741	-0.861	7.300	-27.413	-27.413	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.035	-0.018	6.729	-2.389	-2.389	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.001	-0.015	6.006	-0.445	-0.445	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.018	0.002	6.694	0.877	0.877	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.878	-0.921	7.426	-18.566	-18.566	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.039	-0.029	8.355	1.600	1.600	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.017	-0.004	9.713	0.314	0.314	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.024	0.012	6.266	0.585	0.585	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.033	0.001	7.029	-1.293	-1.293	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.014	-0.016	6.008	1.714	1.714	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.060	0.033	8.602	0.723	0.723	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.953	0.973	12.402	15.491	15.491	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.009	-0.001	10.700	0.660	0.660	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.030	0.027	10.888	-0.107	-0.107	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.002	0.002	12.709	0.690	0.690	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.898	-0.932	16.002	-12.614	-12.614	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.000	0.008	15.500	0.493	0.493	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.078	-0.029	13.351	-0.046	-0.046	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.055	-0.022	7.595	-0.676	-0.676	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.058	0.033	11.516	-0.544	-0.544	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.105	0.028	10.787	-1.903	-1.903	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.871	-0.916	10.888	-24.027	-24.027	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.003	-0.008	8.076	-2.203	-2.203	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.053	-0.028	6.451	-2.752	-2.752	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.900	0.937	6.174	17.912	17.912	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.786	0.896	6.694	21.213	21.213	0.000	0.000	0.000	0.000

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