FMO DATABASE

FMODB ID: 46QNN

Calculation Name: 3QXI-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3QXI

Chain ID: B

ChEMBL ID:

UniProt ID: B2HMZ1

Base Structure: X-ray

Registration Date: 2025-10-04

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2849158.685765
FMO2-HF: Nuclear repulsion	2757656.292649
FMO2-HF: Total energy	-91502.393116
FMO2-MP2: Total energy	-91771.232112

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:9:GLU)

Summations of interaction energy for fragment #1(A:9:GLU)

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.
-70.833	-70.952	21.625	-10.552	-10.951	0.094

Interaction energy analysis for fragmet #1(A:9:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.020

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	11	GLU	-1	-0.804	-0.900	2.589	6.060	8.471	1.067	-1.401	-2.076	-0.014
4	A	12	VAL	0	0.008	0.005	4.622	2.935	3.109	-0.001	-0.007	-0.166	0.000
5	A	13	LEU	0	-0.046	-0.011	3.249	-3.479	-3.120	0.021	-0.081	-0.299	0.000
18	A	26	ASN	0	-0.042	-0.039	1.891	-3.738	-7.108	11.484	-4.042	-4.072	0.039
19	A	27	ARG	1	0.775	0.873	4.392	0.972	1.123	-0.001	-0.029	-0.121	0.000
20	A	28	PRO	0	0.068	0.053	4.434	-3.812	-3.617	-0.001	-0.019	-0.174	0.000
21	A	29	LYS	1	0.899	0.940	1.901	-65.394	-65.433	9.056	-4.973	-4.043	0.069
6	A	14	VAL	0	0.011	-0.007	7.152	0.568	0.568	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.813	-0.858	10.694	1.340	1.340	0.000	0.000	0.000	0.000
8	A	16	GLN	0	-0.029	-0.021	12.515	-0.127	-0.127	0.000	0.000	0.000	0.000
9	A	17	ARG	1	0.824	0.883	13.762	-2.130	-2.130	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.823	-0.910	18.773	0.287	0.287	0.000	0.000	0.000	0.000
11	A	19	ARG	1	0.860	0.928	21.568	-0.109	-0.109	0.000	0.000	0.000	0.000
12	A	20	ILE	0	-0.003	0.002	18.992	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	21	LEU	0	-0.016	-0.007	15.511	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	22	ILE	0	0.003	-0.002	12.783	0.199	0.199	0.000	0.000	0.000	0.000
15	A	23	ILE	0	0.010	0.003	12.001	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	24	THR	0	0.013	-0.001	8.116	0.476	0.476	0.000	0.000	0.000	0.000
17	A	25	ILE	0	0.004	0.002	8.074	0.368	0.368	0.000	0.000	0.000	0.000
22	A	30	ALA	0	-0.029	-0.011	7.986	-2.267	-2.267	0.000	0.000	0.000	0.000
23	A	31	LYS	1	0.907	0.951	10.151	-6.697	-6.697	0.000	0.000	0.000	0.000
24	A	32	ASN	0	0.011	-0.006	8.532	0.884	0.884	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.006	0.003	10.530	-1.169	-1.169	0.000	0.000	0.000	0.000
26	A	34	VAL	0	0.031	0.009	11.571	0.386	0.386	0.000	0.000	0.000	0.000
27	A	35	ASN	0	0.020	0.001	9.343	0.027	0.027	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.045	0.022	13.202	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	37	ALA	0	-0.012	0.011	8.966	-0.217	-0.217	0.000	0.000	0.000	0.000
30	A	38	VAL	0	-0.017	-0.016	8.642	-0.165	-0.165	0.000	0.000	0.000	0.000
31	A	39	SER	0	-0.009	-0.015	10.663	-0.062	-0.062	0.000	0.000	0.000	0.000
32	A	40	ARG	1	0.819	0.871	13.339	1.964	1.964	0.000	0.000	0.000	0.000
33	A	41	ALA	0	0.031	0.009	10.040	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.017	-0.011	11.934	0.210	0.210	0.000	0.000	0.000	0.000
35	A	43	ALA	0	0.013	0.016	13.913	0.026	0.026	0.000	0.000	0.000	0.000
36	A	44	ASP	-1	-0.799	-0.865	14.224	-2.152	-2.152	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.030	-0.011	13.233	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	46	MET	0	-0.008	0.002	15.347	0.137	0.137	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.785	-0.851	18.768	-0.698	-0.698	0.000	0.000	0.000	0.000
40	A	48	ARG	1	0.830	0.914	15.104	1.032	1.032	0.000	0.000	0.000	0.000
41	A	49	LEU	0	0.000	0.003	19.033	0.046	0.046	0.000	0.000	0.000	0.000
42	A	50	ASP	-1	-0.766	-0.875	20.440	0.010	0.010	0.000	0.000	0.000	0.000
43	A	51	ALA	0	-0.027	-0.020	22.740	0.013	0.013	0.000	0.000	0.000	0.000
44	A	52	ASP	-1	-0.835	-0.916	20.526	-0.719	-0.719	0.000	0.000	0.000	0.000
45	A	53	ALA	0	0.026	-0.001	23.381	0.124	0.124	0.000	0.000	0.000	0.000
46	A	54	GLY	0	-0.010	0.001	23.903	0.080	0.080	0.000	0.000	0.000	0.000
47	A	55	LEU	0	-0.042	-0.005	19.121	0.114	0.114	0.000	0.000	0.000	0.000
48	A	56	SER	0	-0.006	0.000	23.263	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	57	VAL	0	-0.013	-0.002	22.620	0.009	0.009	0.000	0.000	0.000	0.000
50	A	58	GLY	0	0.025	0.015	19.428	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	59	ILE	0	-0.024	-0.006	16.945	0.063	0.063	0.000	0.000	0.000	0.000
52	A	60	LEU	0	0.009	0.009	13.539	0.016	0.016	0.000	0.000	0.000	0.000
53	A	61	THR	0	-0.006	-0.021	11.922	0.210	0.210	0.000	0.000	0.000	0.000
54	A	62	GLY	0	-0.002	0.009	10.634	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	63	ALA	0	0.006	0.004	6.219	-0.163	-0.163	0.000	0.000	0.000	0.000
56	A	64	GLY	0	-0.030	-0.024	8.252	-0.088	-0.088	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.040	0.032	9.620	-0.818	-0.818	0.000	0.000	0.000	0.000
58	A	66	SER	0	-0.025	-0.027	12.267	-0.852	-0.852	0.000	0.000	0.000	0.000
59	A	67	PHE	0	-0.032	0.013	12.520	0.880	0.880	0.000	0.000	0.000	0.000
60	A	68	CYS	0	-0.032	0.001	13.336	0.220	0.220	0.000	0.000	0.000	0.000
61	A	69	ALA	0	-0.009	-0.001	14.405	-0.415	-0.415	0.000	0.000	0.000	0.000
62	A	70	GLY	0	0.026	0.013	16.327	-0.323	-0.323	0.000	0.000	0.000	0.000
63	A	71	MET	0	0.018	0.017	15.991	0.219	0.219	0.000	0.000	0.000	0.000
64	A	72	ASP	-1	-0.819	-0.905	12.880	2.761	2.761	0.000	0.000	0.000	0.000
65	A	73	LEU	0	0.040	0.000	15.702	-0.356	-0.356	0.000	0.000	0.000	0.000
66	A	74	LYS	1	0.878	0.946	13.197	-3.252	-3.252	0.000	0.000	0.000	0.000
67	A	75	ALA	0	-0.015	-0.001	14.765	-0.265	-0.265	0.000	0.000	0.000	0.000
68	A	76	PHE	0	0.024	-0.001	16.859	-0.257	-0.257	0.000	0.000	0.000	0.000
69	A	77	ALA	0	-0.007	-0.001	20.007	-0.151	-0.151	0.000	0.000	0.000	0.000
70	A	78	ARG	1	0.828	0.914	14.479	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.023	0.026	21.292	-0.168	-0.168	0.000	0.000	0.000	0.000
72	A	80	GLU	-1	-0.846	-0.936	14.392	-0.496	-0.496	0.000	0.000	0.000	0.000
73	A	81	ASN	0	0.011	0.001	18.161	0.327	0.327	0.000	0.000	0.000	0.000
74	A	82	VAL	0	-0.032	-0.034	15.994	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	83	VAL	0	-0.005	0.011	17.785	0.143	0.143	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.024	-0.001	18.121	-0.131	-0.131	0.000	0.000	0.000	0.000
77	A	85	GLU	-1	-0.872	-0.941	21.305	-0.158	-0.158	0.000	0.000	0.000	0.000
78	A	86	GLY	0	0.058	0.035	24.308	-0.068	-0.068	0.000	0.000	0.000	0.000
79	A	87	ARG	1	0.745	0.830	20.453	0.473	0.473	0.000	0.000	0.000	0.000
80	A	88	GLY	0	0.089	0.064	21.845	0.147	0.147	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.047	-0.037	17.625	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.044	0.019	16.536	0.201	0.201	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.015	-0.032	16.735	-0.166	-0.166	0.000	0.000	0.000	0.000
84	A	92	THR	0	0.018	0.025	20.234	0.019	0.019	0.000	0.000	0.000	0.000
85	A	93	GLU	-1	-0.933	-0.976	22.471	0.181	0.181	0.000	0.000	0.000	0.000
86	A	94	ARG	1	0.828	0.915	23.715	0.232	0.232	0.000	0.000	0.000	0.000
87	A	95	PRO	0	0.015	0.011	22.705	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	96	PRO	0	-0.017	0.011	21.252	-0.085	-0.085	0.000	0.000	0.000	0.000
89	A	97	ALA	0	-0.017	-0.031	23.668	0.078	0.078	0.000	0.000	0.000	0.000
90	A	98	LYS	1	0.772	0.894	24.191	0.187	0.187	0.000	0.000	0.000	0.000
91	A	99	PRO	0	-0.031	-0.009	25.047	0.047	0.047	0.000	0.000	0.000	0.000
92	A	100	LEU	0	-0.003	-0.002	18.445	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	101	ILE	0	-0.012	-0.008	21.188	0.001	0.001	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.003	0.007	19.039	0.161	0.161	0.000	0.000	0.000	0.000
95	A	103	ALA	0	0.032	0.015	16.992	-0.130	-0.130	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.037	-0.022	16.674	0.496	0.496	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.725	-0.865	15.119	3.189	3.189	0.000	0.000	0.000	0.000
98	A	106	GLY	0	0.035	0.021	16.748	0.246	0.246	0.000	0.000	0.000	0.000
99	A	107	TYR	0	-0.038	-0.024	17.074	-0.291	-0.291	0.000	0.000	0.000	0.000
100	A	108	ALA	0	0.043	0.018	16.866	0.459	0.459	0.000	0.000	0.000	0.000
101	A	109	LEU	0	0.005	0.022	18.866	-0.313	-0.313	0.000	0.000	0.000	0.000
102	A	110	ALA	0	0.020	0.012	19.639	0.140	0.140	0.000	0.000	0.000	0.000
103	A	111	GLY	0	0.047	0.013	19.851	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	112	GLY	0	-0.017	-0.016	18.026	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	113	THR	0	0.021	-0.011	18.800	-0.055	-0.055	0.000	0.000	0.000	0.000
106	A	114	GLU	-1	-0.834	-0.904	21.894	0.920	0.920	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.012	-0.008	15.726	-0.090	-0.090	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.006	0.005	19.900	-0.099	-0.099	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.025	-0.006	21.441	-0.119	-0.119	0.000	0.000	0.000	0.000
110	A	118	ALA	0	-0.035	-0.005	21.896	-0.127	-0.127	0.000	0.000	0.000	0.000
111	A	119	THR	0	-0.079	-0.041	20.112	-0.065	-0.065	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.784	-0.875	23.152	0.579	0.579	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.048	-0.020	24.904	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	122	ILE	0	-0.030	-0.005	22.471	0.107	0.107	0.000	0.000	0.000	0.000
115	A	123	VAL	0	0.010	0.009	21.951	-0.109	-0.109	0.000	0.000	0.000	0.000
116	A	124	ALA	0	-0.003	-0.007	21.471	0.203	0.203	0.000	0.000	0.000	0.000
117	A	125	ALA	0	0.058	0.052	20.327	-0.173	-0.173	0.000	0.000	0.000	0.000
118	A	126	ARG	1	0.884	0.938	22.236	-1.412	-1.412	0.000	0.000	0.000	0.000
119	A	127	ASP	-1	-0.868	-0.941	21.362	2.570	2.570	0.000	0.000	0.000	0.000
120	A	128	SER	0	-0.079	-0.039	20.420	0.077	0.077	0.000	0.000	0.000	0.000
121	A	129	ALA	0	-0.043	-0.034	21.411	-0.267	-0.267	0.000	0.000	0.000	0.000
122	A	130	PHE	0	0.029	0.012	21.750	0.228	0.228	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.051	0.012	24.011	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	132	ILE	0	-0.028	-0.004	24.154	0.129	0.129	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.015	0.011	23.614	-0.098	-0.098	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.824	-0.930	23.805	1.352	1.352	0.000	0.000	0.000	0.000
127	A	135	VAL	0	0.067	0.037	26.704	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	136	LYS	1	0.774	0.875	28.348	-1.230	-1.230	0.000	0.000	0.000	0.000
129	A	137	ARG	1	0.868	0.926	21.349	-1.519	-1.519	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.018	0.020	28.657	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	139	LEU	0	-0.072	-0.023	24.514	-0.045	-0.045	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.019	-0.010	28.071	0.003	0.003	0.000	0.000	0.000	0.000
133	A	141	ALA	0	-0.023	0.004	25.714	0.008	0.008	0.000	0.000	0.000	0.000
134	A	142	GLY	0	0.032	0.013	25.055	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.012	-0.011	23.082	-0.099	-0.099	0.000	0.000	0.000	0.000
136	A	144	GLY	0	0.024	-0.001	24.036	0.008	0.008	0.000	0.000	0.000	0.000
137	A	145	GLY	0	0.005	-0.012	26.250	0.004	0.004	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.012	-0.021	27.128	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.039	-0.006	29.728	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	148	ARG	1	0.933	0.958	25.455	-0.661	-0.661	0.000	0.000	0.000	0.000
141	A	149	LEU	0	0.011	0.013	28.774	0.014	0.014	0.000	0.000	0.000	0.000
142	A	150	PRO	0	-0.035	-0.040	30.816	0.001	0.001	0.000	0.000	0.000	0.000
143	A	151	GLU	-1	-0.931	-0.943	32.641	0.457	0.457	0.000	0.000	0.000	0.000
144	A	152	ARG	1	0.853	0.930	26.120	-0.989	-0.989	0.000	0.000	0.000	0.000
145	A	153	ILE	0	0.008	0.019	31.533	0.038	0.038	0.000	0.000	0.000	0.000
146	A	154	PRO	0	0.013	-0.002	34.348	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	155	TYR	0	0.065	0.024	37.268	0.033	0.033	0.000	0.000	0.000	0.000
148	A	156	ALA	0	0.004	0.000	37.867	0.014	0.014	0.000	0.000	0.000	0.000
149	A	157	ILE	0	0.047	0.024	34.448	0.013	0.013	0.000	0.000	0.000	0.000
150	A	158	ALA	0	-0.001	0.007	33.435	0.053	0.053	0.000	0.000	0.000	0.000
151	A	159	MET	0	0.002	0.003	33.827	0.031	0.031	0.000	0.000	0.000	0.000
152	A	160	GLU	-1	-0.893	-0.949	35.943	0.845	0.845	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.017	0.002	30.452	0.031	0.031	0.000	0.000	0.000	0.000
154	A	162	ALA	0	-0.012	-0.005	31.337	0.053	0.053	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.035	-0.019	32.490	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	164	THR	0	-0.006	-0.010	33.379	0.018	0.018	0.000	0.000	0.000	0.000
157	A	165	GLY	0	0.021	0.027	29.621	0.033	0.033	0.000	0.000	0.000	0.000
158	A	166	ASP	-1	-0.902	-0.957	28.740	1.189	1.189	0.000	0.000	0.000	0.000
159	A	167	ASN	0	-0.059	-0.038	25.396	0.070	0.070	0.000	0.000	0.000	0.000
160	A	168	LEU	0	-0.019	-0.010	27.131	-0.107	-0.107	0.000	0.000	0.000	0.000
161	A	169	SER	0	0.045	0.016	26.508	0.093	0.093	0.000	0.000	0.000	0.000
162	A	170	ALA	0	0.062	0.030	24.377	-0.124	-0.124	0.000	0.000	0.000	0.000
163	A	171	GLU	-1	-0.846	-0.912	26.429	1.253	1.253	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.910	0.960	29.919	-1.064	-1.064	0.000	0.000	0.000	0.000
165	A	173	ALA	0	0.033	-0.003	27.743	-0.080	-0.080	0.000	0.000	0.000	0.000
166	A	174	HIS	0	-0.081	-0.031	29.278	-0.084	-0.084	0.000	0.000	0.000	0.000
167	A	175	ALA	0	-0.005	-0.006	30.826	-0.073	-0.073	0.000	0.000	0.000	0.000
168	A	176	LEU	0	-0.062	-0.031	33.116	-0.074	-0.074	0.000	0.000	0.000	0.000
169	A	177	GLY	0	0.019	0.014	33.207	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	178	MET	0	-0.043	-0.003	25.660	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	179	VAL	0	-0.033	-0.020	25.365	0.050	0.050	0.000	0.000	0.000	0.000
172	A	180	ASN	0	0.016	0.005	27.395	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	181	VAL	0	0.006	-0.006	26.116	-0.072	-0.072	0.000	0.000	0.000	0.000
174	A	182	LEU	0	-0.015	0.004	25.836	0.112	0.112	0.000	0.000	0.000	0.000
175	A	183	ALA	0	-0.018	-0.008	22.506	-0.087	-0.087	0.000	0.000	0.000	0.000
176	A	184	GLU	-1	-0.892	-0.956	23.488	1.754	1.754	0.000	0.000	0.000	0.000
177	A	185	PRO	0	-0.032	-0.028	20.589	0.142	0.142	0.000	0.000	0.000	0.000
178	A	186	GLY	0	-0.050	-0.017	16.778	0.011	0.011	0.000	0.000	0.000	0.000
179	A	187	ALA	0	0.017	0.014	17.519	0.060	0.060	0.000	0.000	0.000	0.000
180	A	188	ALA	0	-0.017	-0.020	18.450	-0.279	-0.279	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.015	-0.012	13.807	-0.183	-0.183	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.856	-0.932	17.746	2.027	2.027	0.000	0.000	0.000	0.000
183	A	191	ALA	0	-0.026	-0.010	20.382	-0.240	-0.240	0.000	0.000	0.000	0.000
184	A	192	ALA	0	-0.017	-0.013	19.829	-0.181	-0.181	0.000	0.000	0.000	0.000
185	A	193	ILE	0	0.003	0.004	17.614	-0.170	-0.170	0.000	0.000	0.000	0.000
186	A	194	ALA	0	0.065	0.037	21.823	-0.171	-0.171	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.060	-0.029	24.889	-0.139	-0.139	0.000	0.000	0.000	0.000
188	A	196	ALA	0	0.038	0.004	22.870	-0.115	-0.115	0.000	0.000	0.000	0.000
189	A	197	GLU	-1	-0.902	-0.943	24.448	0.717	0.717	0.000	0.000	0.000	0.000
190	A	198	LYS	1	0.893	0.938	26.730	-0.794	-0.794	0.000	0.000	0.000	0.000
191	A	199	ILE	0	-0.046	-0.015	26.915	-0.068	-0.068	0.000	0.000	0.000	0.000
192	A	200	THR	0	0.005	-0.025	26.010	-0.097	-0.097	0.000	0.000	0.000	0.000
193	A	201	ALA	0	-0.018	0.008	28.615	-0.064	-0.064	0.000	0.000	0.000	0.000
194	A	202	ASN	0	-0.075	-0.014	31.898	-0.052	-0.052	0.000	0.000	0.000	0.000
195	A	203	GLY	0	0.076	0.042	32.567	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	204	PRO	0	0.025	0.005	30.275	0.019	0.019	0.000	0.000	0.000	0.000
197	A	205	LEU	0	0.013	0.013	32.126	0.015	0.015	0.000	0.000	0.000	0.000
198	A	206	ALA	0	0.025	0.009	34.756	0.008	0.008	0.000	0.000	0.000	0.000
199	A	207	VAL	0	0.002	0.021	29.969	0.026	0.026	0.000	0.000	0.000	0.000
200	A	208	ALA	0	0.041	0.017	30.657	0.031	0.031	0.000	0.000	0.000	0.000
201	A	209	ALA	0	-0.013	-0.005	31.876	0.005	0.005	0.000	0.000	0.000	0.000
202	A	210	THR	0	-0.035	-0.036	34.472	0.011	0.011	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.817	0.899	25.713	-0.421	-0.421	0.000	0.000	0.000	0.000
204	A	212	ARG	1	0.861	0.898	32.275	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	213	ILE	0	-0.009	0.000	33.824	0.004	0.004	0.000	0.000	0.000	0.000
206	A	214	ILE	0	-0.027	-0.007	33.554	0.006	0.006	0.000	0.000	0.000	0.000
207	A	215	THR	0	-0.042	-0.024	30.635	0.037	0.037	0.000	0.000	0.000	0.000
208	A	216	GLU	-1	-0.821	-0.894	33.501	0.099	0.099	0.000	0.000	0.000	0.000
209	A	217	SER	0	-0.059	-0.028	36.091	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	218	ARG	1	0.882	0.927	34.734	-0.466	-0.466	0.000	0.000	0.000	0.000
211	A	219	GLY	0	0.003	0.008	38.756	0.000	0.000	0.000	0.000	0.000	0.000
212	A	220	TRP	0	-0.049	-0.017	38.480	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	221	SER	0	0.052	0.043	42.761	0.017	0.017	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.017	-0.038	46.328	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	223	ASP	-1	-0.909	-0.945	48.490	0.105	0.105	0.000	0.000	0.000	0.000
216	A	224	THR	0	0.004	-0.011	46.680	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	225	ARG	1	0.957	0.983	44.008	-0.232	-0.232	0.000	0.000	0.000	0.000
218	A	226	PHE	0	0.041	0.017	44.521	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	227	ALA	0	0.041	0.019	46.539	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	228	GLN	0	-0.072	-0.040	41.786	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	229	GLN	0	0.074	0.029	41.615	0.004	0.004	0.000	0.000	0.000	0.000
222	A	230	MET	0	0.008	0.008	42.396	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	231	LYS	1	0.894	0.947	42.380	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.037	-0.002	37.020	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	233	LEU	0	0.011	0.001	39.860	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	234	PHE	0	-0.022	-0.005	42.305	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	235	PRO	0	0.027	0.000	39.649	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	236	ILE	0	0.010	0.016	37.937	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	237	PHE	0	-0.013	-0.005	41.681	0.003	0.003	0.000	0.000	0.000	0.000
230	A	238	THR	0	-0.040	-0.020	44.536	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	239	SER	0	-0.039	-0.010	40.062	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	240	ASN	0	-0.039	-0.045	40.273	0.019	0.019	0.000	0.000	0.000	0.000
233	A	241	ASP	-1	-0.741	-0.857	35.922	0.018	0.018	0.000	0.000	0.000	0.000
234	A	242	ALA	0	-0.012	-0.005	39.608	0.026	0.026	0.000	0.000	0.000	0.000
235	A	243	LYS	1	0.877	0.945	42.371	0.056	0.056	0.000	0.000	0.000	0.000
236	A	244	GLU	-1	-0.698	-0.825	39.810	0.053	0.053	0.000	0.000	0.000	0.000
237	A	245	GLY	0	0.001	-0.001	41.676	0.016	0.016	0.000	0.000	0.000	0.000
238	A	246	ALA	0	-0.047	-0.021	42.328	0.017	0.017	0.000	0.000	0.000	0.000
239	A	247	ILE	0	-0.011	-0.004	45.553	0.006	0.006	0.000	0.000	0.000	0.000
240	A	248	ALA	0	0.030	0.029	42.416	0.004	0.004	0.000	0.000	0.000	0.000
241	A	249	PHE	0	0.018	0.013	44.403	0.014	0.014	0.000	0.000	0.000	0.000
242	A	250	ALA	0	-0.055	-0.027	45.982	0.009	0.009	0.000	0.000	0.000	0.000
243	A	251	GLU	-1	-0.861	-0.936	46.699	0.045	0.045	0.000	0.000	0.000	0.000
244	A	252	LYS	1	0.749	0.882	46.816	-0.144	-0.144	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.771	0.870	41.676	-0.048	-0.048	0.000	0.000	0.000	0.000
246	A	254	PRO	0	0.009	-0.003	38.111	0.004	0.004	0.000	0.000	0.000	0.000
247	A	255	PRO	0	0.000	0.002	37.512	-0.024	-0.024	0.000	0.000	0.000	0.000
248	A	256	ARG	0	-0.058	-0.043	36.419	0.013	0.013	0.000	0.000	0.000	0.000
249	A	257	TRP	0	-0.073	-0.050	33.111	-0.040	-0.040	0.000	0.000	0.000	0.000
250	A	258	THR	0	-0.031	-0.028	33.977	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	259	GLY	0	-0.019	-0.020	33.195	-0.032	-0.032	0.000	0.000	0.000	0.000
252	A	260	THR	-1	-0.840	-0.900	34.187	-0.096	-0.096	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLU)