FMO DATABASE

FMODB ID: LVJV9

Calculation Name: 1QNX-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QNX

Chain ID: A

ChEMBL ID:

UniProt ID: Q05110

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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2537434.365063
FMO2-HF: Nuclear repulsion	2452641.896599
FMO2-HF: Total energy	-84792.468465
FMO2-MP2: Total energy	-85035.937055

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:-4:ALA)

Summations of interaction energy for fragment #1(A:-4:ALA)

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.
106.071	114.113	0.918	-4.113	-4.848	-0.035

Interaction energy analysis for fragmet #1(A:-4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.796 / q_NPA : 0.893

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	-2	ALA	0	0.059	0.036	3.259	7.863	10.477	-0.006	-1.235	-1.372	-0.005
4	A	-1	GLU	-1	-0.940	-0.980	2.536	-65.440	-61.136	0.901	-2.579	-2.627	-0.029
26	A	22	LEU	0	0.009	0.014	3.453	0.658	0.963	0.014	-0.079	-0.240	0.000
85	A	81	ASP	-1	-0.809	-0.930	3.704	-47.677	-47.500	0.001	-0.027	-0.152	0.000
86	A	82	GLU	-1	-0.826	-0.875	4.177	-40.498	-40.380	-0.001	-0.041	-0.076	0.000
89	A	85	TYR	0	-0.035	0.004	3.228	-0.397	0.079	0.010	-0.151	-0.336	-0.001
90	A	86	VAL	0	0.036	0.009	5.211	4.212	4.260	-0.001	-0.001	-0.045	0.000
5	A	0	PHE	0	0.004	0.003	4.972	5.222	5.222	0.000	0.000	0.000	0.000
6	A	1	ASN	0	-0.034	-0.005	8.193	5.038	5.038	0.000	0.000	0.000	0.000
7	A	2	ASN	0	0.019	-0.004	10.225	0.083	0.083	0.000	0.000	0.000	0.000
8	A	3	TYR	0	0.023	-0.043	8.034	0.769	0.769	0.000	0.000	0.000	0.000
9	A	4	CYS	0	-0.128	-0.038	11.124	1.060	1.060	0.000	0.000	0.000	0.000
10	A	5	LYS	1	0.911	0.952	16.263	16.522	16.522	0.000	0.000	0.000	0.000
11	A	6	ILE	0	-0.027	0.005	14.000	0.609	0.609	0.000	0.000	0.000	0.000
12	A	7	LYS	1	0.958	0.979	17.235	12.604	12.604	0.000	0.000	0.000	0.000
13	A	8	CYS	0	-0.034	0.015	18.167	0.215	0.215	0.000	0.000	0.000	0.000
14	A	9	LEU	0	0.004	0.014	20.477	0.661	0.661	0.000	0.000	0.000	0.000
15	A	10	LYS	1	0.926	0.950	23.538	12.646	12.646	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.000	0.017	23.593	0.355	0.355	0.000	0.000	0.000	0.000
17	A	12	GLY	0	0.013	-0.004	22.283	-0.383	-0.383	0.000	0.000	0.000	0.000
18	A	13	VAL	0	-0.002	-0.006	17.684	-0.290	-0.290	0.000	0.000	0.000	0.000
19	A	14	HIS	0	0.064	0.015	11.440	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	15	THR	0	-0.010	-0.048	12.205	0.424	0.424	0.000	0.000	0.000	0.000
21	A	16	ALA	0	-0.004	-0.007	9.344	-0.280	-0.280	0.000	0.000	0.000	0.000
22	A	18	LYS	1	0.874	0.940	14.166	17.252	17.252	0.000	0.000	0.000	0.000
23	A	19	TYR	0	0.013	-0.001	11.976	0.932	0.932	0.000	0.000	0.000	0.000
24	A	20	GLY	0	0.055	0.042	10.127	-2.202	-2.202	0.000	0.000	0.000	0.000
25	A	21	SER	0	-0.002	-0.018	8.749	-1.249	-1.249	0.000	0.000	0.000	0.000
27	A	23	LYS	1	0.865	0.917	6.864	26.279	26.279	0.000	0.000	0.000	0.000
28	A	24	PRO	0	-0.020	-0.016	10.431	0.654	0.654	0.000	0.000	0.000	0.000
29	A	25	ASN	0	0.013	0.014	13.253	0.486	0.486	0.000	0.000	0.000	0.000
30	A	26	CYS	0	-0.141	-0.046	15.976	1.742	1.742	0.000	0.000	0.000	0.000
31	A	27	GLY	0	0.014	-0.001	18.601	0.707	0.707	0.000	0.000	0.000	0.000
32	A	28	ASN	0	-0.008	-0.001	21.775	-0.287	-0.287	0.000	0.000	0.000	0.000
33	A	29	LYS	1	0.891	0.963	21.114	13.947	13.947	0.000	0.000	0.000	0.000
34	A	30	VAL	0	0.030	0.017	21.420	-0.491	-0.491	0.000	0.000	0.000	0.000
35	A	31	VAL	0	0.003	-0.014	15.543	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	32	VAL	0	-0.033	-0.006	18.796	0.176	0.176	0.000	0.000	0.000	0.000
37	A	33	SER	0	0.000	-0.012	14.812	-0.263	-0.263	0.000	0.000	0.000	0.000
38	A	34	TYR	0	-0.001	0.006	8.255	1.879	1.879	0.000	0.000	0.000	0.000
39	A	35	GLY	0	0.006	0.024	8.959	-1.273	-1.273	0.000	0.000	0.000	0.000
40	A	36	LEU	0	-0.040	-0.022	8.878	2.577	2.577	0.000	0.000	0.000	0.000
41	A	37	THR	0	-0.009	-0.032	9.295	-2.652	-2.652	0.000	0.000	0.000	0.000
42	A	38	LYS	1	0.960	0.964	11.047	22.644	22.644	0.000	0.000	0.000	0.000
43	A	39	GLN	0	-0.050	-0.027	11.894	-0.167	-0.167	0.000	0.000	0.000	0.000
44	A	40	GLU	-1	-0.743	-0.860	13.539	-20.333	-20.333	0.000	0.000	0.000	0.000
45	A	41	LYS	1	0.878	0.953	5.426	42.762	42.762	0.000	0.000	0.000	0.000
46	A	42	GLN	0	0.003	0.015	12.487	1.318	1.318	0.000	0.000	0.000	0.000
47	A	43	ASP	-1	-0.805	-0.898	15.297	-15.668	-15.668	0.000	0.000	0.000	0.000
48	A	44	ILE	0	0.007	-0.004	13.720	0.865	0.865	0.000	0.000	0.000	0.000
49	A	45	LEU	0	-0.029	-0.001	14.560	0.660	0.660	0.000	0.000	0.000	0.000
50	A	46	LYS	1	0.871	0.914	16.744	13.851	13.851	0.000	0.000	0.000	0.000
51	A	47	GLU	-1	-0.787	-0.840	19.981	-12.063	-12.063	0.000	0.000	0.000	0.000
52	A	48	HIS	0	0.017	0.012	17.644	0.670	0.670	0.000	0.000	0.000	0.000
53	A	49	ASN	0	0.000	0.006	18.931	0.858	0.858	0.000	0.000	0.000	0.000
54	A	50	ASP	-1	-0.819	-0.897	22.457	-12.123	-12.123	0.000	0.000	0.000	0.000
55	A	51	PHE	0	-0.006	0.007	24.654	0.631	0.631	0.000	0.000	0.000	0.000
56	A	52	ARG	1	0.829	0.886	21.804	14.565	14.565	0.000	0.000	0.000	0.000
57	A	53	GLN	0	-0.007	-0.016	25.560	0.941	0.941	0.000	0.000	0.000	0.000
58	A	54	LYS	1	0.845	0.912	28.157	10.289	10.289	0.000	0.000	0.000	0.000
59	A	55	ILE	0	0.006	0.008	28.703	0.410	0.410	0.000	0.000	0.000	0.000
60	A	56	ALA	0	0.011	-0.010	29.240	0.354	0.354	0.000	0.000	0.000	0.000
61	A	57	ARG	1	0.852	0.922	29.267	10.752	10.752	0.000	0.000	0.000	0.000
62	A	58	GLY	0	0.034	0.036	34.124	0.271	0.271	0.000	0.000	0.000	0.000
63	A	59	LEU	0	-0.021	-0.008	33.356	0.179	0.179	0.000	0.000	0.000	0.000
64	A	60	GLU	-1	-0.781	-0.855	31.953	-9.881	-9.881	0.000	0.000	0.000	0.000
65	A	61	THR	0	0.061	0.019	34.771	0.011	0.011	0.000	0.000	0.000	0.000
66	A	62	ARG	1	0.773	0.854	30.445	10.097	10.097	0.000	0.000	0.000	0.000
67	A	63	GLY	0	0.079	0.025	35.690	-0.252	-0.252	0.000	0.000	0.000	0.000
68	A	64	ASN	0	-0.059	0.005	37.378	0.392	0.392	0.000	0.000	0.000	0.000
69	A	65	PRO	0	-0.031	-0.026	39.803	0.037	0.037	0.000	0.000	0.000	0.000
70	A	66	GLY	0	0.019	0.021	38.899	-0.160	-0.160	0.000	0.000	0.000	0.000
71	A	67	PRO	0	-0.011	-0.017	38.402	0.226	0.226	0.000	0.000	0.000	0.000
72	A	68	GLN	0	-0.032	-0.030	33.114	0.021	0.021	0.000	0.000	0.000	0.000
73	A	69	PRO	0	-0.014	0.008	35.423	0.040	0.040	0.000	0.000	0.000	0.000
74	A	70	PRO	0	0.050	0.037	34.544	-0.336	-0.336	0.000	0.000	0.000	0.000
75	A	71	ALA	0	0.014	0.013	30.771	0.034	0.034	0.000	0.000	0.000	0.000
76	A	72	LYS	1	0.914	0.958	32.753	8.367	8.367	0.000	0.000	0.000	0.000
77	A	73	ASN	0	0.038	0.012	29.193	-0.051	-0.051	0.000	0.000	0.000	0.000
78	A	74	MET	0	0.021	0.030	26.007	-0.611	-0.611	0.000	0.000	0.000	0.000
79	A	75	LYS	1	0.827	0.918	23.517	11.639	11.639	0.000	0.000	0.000	0.000
80	A	76	ASN	0	0.029	0.015	20.971	0.208	0.208	0.000	0.000	0.000	0.000
81	A	77	LEU	0	-0.003	0.006	16.873	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	78	VAL	0	0.019	0.011	14.141	0.262	0.262	0.000	0.000	0.000	0.000
83	A	79	TRP	0	0.036	-0.009	7.279	1.937	1.937	0.000	0.000	0.000	0.000
84	A	80	ASN	0	0.000	-0.008	8.607	-3.297	-3.297	0.000	0.000	0.000	0.000
87	A	83	LEU	0	-0.062	-0.023	6.148	0.897	0.897	0.000	0.000	0.000	0.000
88	A	84	ALA	0	0.010	0.003	5.765	1.449	1.449	0.000	0.000	0.000	0.000
91	A	87	ALA	0	-0.021	0.001	8.797	2.749	2.749	0.000	0.000	0.000	0.000
92	A	88	GLN	0	-0.013	-0.027	7.040	2.368	2.368	0.000	0.000	0.000	0.000
93	A	89	VAL	0	-0.008	0.005	7.024	2.408	2.408	0.000	0.000	0.000	0.000
94	A	90	TRP	0	-0.026	-0.013	9.615	2.260	2.260	0.000	0.000	0.000	0.000
95	A	91	ALA	0	0.012	0.003	12.030	1.492	1.492	0.000	0.000	0.000	0.000
96	A	92	ASN	0	0.003	-0.004	8.843	2.277	2.277	0.000	0.000	0.000	0.000
97	A	93	GLN	0	0.028	0.013	12.817	1.861	1.861	0.000	0.000	0.000	0.000
98	A	95	GLN	0	-0.009	-0.003	18.225	0.705	0.705	0.000	0.000	0.000	0.000
99	A	96	TYR	0	-0.029	-0.008	19.638	-0.357	-0.357	0.000	0.000	0.000	0.000
100	A	97	GLY	0	0.048	0.019	20.799	0.789	0.789	0.000	0.000	0.000	0.000
101	A	98	HIS	0	-0.068	-0.036	19.439	-0.119	-0.119	0.000	0.000	0.000	0.000
102	A	99	ASP	-1	-0.763	-0.811	15.259	-19.342	-19.342	0.000	0.000	0.000	0.000
103	A	100	THR	0	-0.021	-0.027	18.631	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.862	0.909	13.815	16.703	16.703	0.000	0.000	0.000	0.000
105	A	103	ASP	-1	-0.800	-0.909	13.313	-18.188	-18.188	0.000	0.000	0.000	0.000
106	A	104	VAL	0	0.002	0.008	10.661	-0.983	-0.983	0.000	0.000	0.000	0.000
107	A	105	ALA	0	0.028	0.003	13.105	1.455	1.455	0.000	0.000	0.000	0.000
108	A	106	LYS	1	0.874	0.944	14.285	21.270	21.270	0.000	0.000	0.000	0.000
109	A	107	TYR	0	-0.025	-0.041	13.453	0.806	0.806	0.000	0.000	0.000	0.000
110	A	108	GLN	0	0.035	0.022	16.452	-0.608	-0.608	0.000	0.000	0.000	0.000
111	A	109	VAL	0	-0.028	-0.010	13.170	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	110	GLY	0	0.049	0.052	16.411	0.533	0.533	0.000	0.000	0.000	0.000
113	A	111	GLN	0	-0.047	-0.062	14.739	-0.198	-0.198	0.000	0.000	0.000	0.000
114	A	112	ASN	0	-0.018	0.008	17.295	1.556	1.556	0.000	0.000	0.000	0.000
115	A	113	VAL	0	0.013	0.008	17.442	-1.159	-1.159	0.000	0.000	0.000	0.000
116	A	114	ALA	0	0.001	0.012	19.299	0.941	0.941	0.000	0.000	0.000	0.000
117	A	115	LEU	0	0.007	-0.008	20.100	-0.774	-0.774	0.000	0.000	0.000	0.000
118	A	116	THR	0	-0.038	-0.028	22.654	0.398	0.398	0.000	0.000	0.000	0.000
119	A	117	GLY	0	0.017	-0.010	24.371	-0.474	-0.474	0.000	0.000	0.000	0.000
120	A	118	SER	0	-0.029	-0.011	27.065	0.563	0.563	0.000	0.000	0.000	0.000
121	A	119	THR	0	0.050	0.020	29.209	-0.254	-0.254	0.000	0.000	0.000	0.000
122	A	120	ALA	0	0.019	0.019	31.196	0.070	0.070	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.027	0.018	27.241	-0.325	-0.325	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.913	0.947	25.870	11.143	11.143	0.000	0.000	0.000	0.000
125	A	123	TYR	0	0.031	0.012	21.157	-0.148	-0.148	0.000	0.000	0.000	0.000
126	A	124	ASP	-1	-0.789	-0.847	23.095	-12.119	-12.119	0.000	0.000	0.000	0.000
127	A	125	ASP	-1	-0.817	-0.910	20.812	-15.560	-15.560	0.000	0.000	0.000	0.000
128	A	126	PRO	0	0.035	0.001	16.319	0.301	0.301	0.000	0.000	0.000	0.000
129	A	127	VAL	0	0.019	0.017	18.611	0.066	0.066	0.000	0.000	0.000	0.000
130	A	128	LYS	1	0.854	0.908	20.929	11.987	11.987	0.000	0.000	0.000	0.000
131	A	129	LEU	0	-0.021	-0.014	18.953	0.406	0.406	0.000	0.000	0.000	0.000
132	A	130	VAL	0	0.009	0.004	18.446	0.206	0.206	0.000	0.000	0.000	0.000
133	A	131	LYS	1	0.859	0.909	21.326	12.547	12.547	0.000	0.000	0.000	0.000
134	A	132	MET	0	-0.045	-0.012	23.429	0.631	0.631	0.000	0.000	0.000	0.000
135	A	133	TRP	0	-0.013	-0.030	17.347	0.120	0.120	0.000	0.000	0.000	0.000
136	A	134	GLU	0	-0.035	-0.059	24.345	0.476	0.476	0.000	0.000	0.000	0.000
137	A	135	ASP	-1	-0.825	-0.900	26.857	-9.908	-9.908	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.715	-0.832	27.489	-11.308	-11.308	0.000	0.000	0.000	0.000
139	A	137	VAL	0	-0.067	-0.026	30.342	0.296	0.296	0.000	0.000	0.000	0.000
140	A	138	LYS	1	0.830	0.914	31.883	9.874	9.874	0.000	0.000	0.000	0.000
141	A	139	ASP	-1	-0.811	-0.899	34.091	-8.587	-8.587	0.000	0.000	0.000	0.000
142	A	140	TYR	0	-0.032	-0.012	32.212	0.028	0.028	0.000	0.000	0.000	0.000
143	A	141	ASN	0	0.049	0.019	34.757	0.193	0.193	0.000	0.000	0.000	0.000
144	A	142	PRO	0	0.039	0.016	36.086	-0.065	-0.065	0.000	0.000	0.000	0.000
145	A	143	LYS	1	0.884	0.954	37.329	7.296	7.296	0.000	0.000	0.000	0.000
146	A	144	LYS	1	0.902	0.963	38.187	8.056	8.056	0.000	0.000	0.000	0.000
147	A	145	LYS	1	0.938	0.954	35.943	8.242	8.242	0.000	0.000	0.000	0.000
148	A	146	PHE	0	0.022	0.028	28.246	0.001	0.001	0.000	0.000	0.000	0.000
149	A	147	SER	0	-0.018	-0.020	32.979	0.066	0.066	0.000	0.000	0.000	0.000
150	A	148	GLY	0	-0.042	-0.005	34.582	0.172	0.172	0.000	0.000	0.000	0.000
151	A	149	ASN	0	-0.059	-0.038	33.947	0.324	0.324	0.000	0.000	0.000	0.000
152	A	150	ASP	-1	-0.810	-0.903	34.186	-9.302	-9.302	0.000	0.000	0.000	0.000
153	A	151	PHE	0	0.010	0.016	25.590	-0.259	-0.259	0.000	0.000	0.000	0.000
154	A	152	LEU	0	-0.003	-0.010	29.477	-0.414	-0.414	0.000	0.000	0.000	0.000
155	A	153	LYS	1	0.848	0.928	30.345	8.519	8.519	0.000	0.000	0.000	0.000
156	A	154	THR	0	-0.065	-0.041	29.840	-0.073	-0.073	0.000	0.000	0.000	0.000
157	A	155	GLY	0	0.049	0.030	27.093	-0.200	-0.200	0.000	0.000	0.000	0.000
158	A	156	HIS	1	0.805	0.881	22.569	12.213	12.213	0.000	0.000	0.000	0.000
159	A	157	TYR	0	0.060	0.018	23.819	-0.435	-0.435	0.000	0.000	0.000	0.000
160	A	158	THR	0	-0.034	-0.042	25.814	-0.148	-0.148	0.000	0.000	0.000	0.000
161	A	159	GLN	0	0.020	0.011	20.080	-0.272	-0.272	0.000	0.000	0.000	0.000
162	A	160	MET	0	-0.044	-0.004	21.232	-0.357	-0.357	0.000	0.000	0.000	0.000
163	A	161	VAL	0	-0.018	-0.006	22.623	-0.206	-0.206	0.000	0.000	0.000	0.000
164	A	162	TRP	0	0.045	0.058	22.766	0.340	0.340	0.000	0.000	0.000	0.000
165	A	163	ALA	0	0.007	0.007	23.187	-0.628	-0.628	0.000	0.000	0.000	0.000
166	A	164	ASN	0	-0.024	-0.008	24.007	-0.250	-0.250	0.000	0.000	0.000	0.000
167	A	165	THR	0	-0.027	-0.012	18.088	-0.136	-0.136	0.000	0.000	0.000	0.000
168	A	166	LYS	1	0.802	0.884	18.209	14.374	14.374	0.000	0.000	0.000	0.000
169	A	167	GLU	-1	-0.775	-0.839	12.919	-22.981	-22.981	0.000	0.000	0.000	0.000
170	A	168	VAL	0	0.018	0.002	13.500	0.875	0.875	0.000	0.000	0.000	0.000
171	A	169	GLY	0	0.013	0.017	9.433	-1.449	-1.449	0.000	0.000	0.000	0.000
172	A	170	CYS	0	-0.087	-0.037	10.083	-0.039	-0.039	0.000	0.000	0.000	0.000
173	A	171	GLY	0	0.066	0.024	9.089	-3.655	-3.655	0.000	0.000	0.000	0.000
174	A	172	SER	0	-0.035	-0.029	10.436	2.622	2.622	0.000	0.000	0.000	0.000
175	A	173	ILE	0	0.029	0.012	12.502	-1.581	-1.581	0.000	0.000	0.000	0.000
176	A	174	LYS	1	0.937	0.990	15.248	18.852	18.852	0.000	0.000	0.000	0.000
177	A	175	TYR	0	0.019	0.002	18.465	-0.090	-0.090	0.000	0.000	0.000	0.000
178	A	176	ILE	0	0.020	0.014	20.808	0.512	0.512	0.000	0.000	0.000	0.000
179	A	177	GLN	0	0.006	-0.013	24.359	-0.739	-0.739	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.852	-0.922	26.221	-10.456	-10.456	0.000	0.000	0.000	0.000
181	A	179	LYS	1	0.934	0.957	29.528	9.714	9.714	0.000	0.000	0.000	0.000
182	A	180	TRP	0	0.000	0.025	28.175	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	181	HIS	0	0.013	0.006	25.428	-0.875	-0.875	0.000	0.000	0.000	0.000
184	A	182	LYS	1	0.918	0.944	22.925	12.448	12.448	0.000	0.000	0.000	0.000
185	A	183	HIS	0	-0.043	-0.013	17.366	-1.550	-1.550	0.000	0.000	0.000	0.000
186	A	184	TYR	0	-0.012	-0.004	17.018	0.685	0.685	0.000	0.000	0.000	0.000
187	A	185	LEU	0	0.005	0.006	14.246	-1.247	-1.247	0.000	0.000	0.000	0.000
188	A	186	VAL	0	0.014	0.013	13.346	1.238	1.238	0.000	0.000	0.000	0.000
189	A	188	ASN	0	0.089	0.037	11.453	2.698	2.698	0.000	0.000	0.000	0.000
190	A	189	TYR	0	-0.030	-0.051	13.269	-0.777	-0.777	0.000	0.000	0.000	0.000
191	A	190	GLY	0	0.062	0.040	14.851	0.243	0.243	0.000	0.000	0.000	0.000
192	A	191	PRO	0	0.022	-0.001	15.712	0.203	0.203	0.000	0.000	0.000	0.000
193	A	192	SER	0	-0.021	-0.026	18.343	-0.134	-0.134	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.010	-0.002	19.766	0.457	0.457	0.000	0.000	0.000	0.000
195	A	194	ASN	0	-0.030	-0.008	22.767	0.129	0.129	0.000	0.000	0.000	0.000
196	A	195	PHE	0	0.020	0.026	22.550	0.201	0.201	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.960	0.955	27.441	9.924	9.924	0.000	0.000	0.000	0.000
198	A	197	ASN	0	-0.027	-0.024	30.964	0.052	0.052	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.849	-0.910	27.425	-11.400	-11.400	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.802	-0.905	31.249	-8.946	-8.946	0.000	0.000	0.000	0.000
201	A	200	LEU	0	-0.025	0.001	28.317	-0.302	-0.302	0.000	0.000	0.000	0.000
202	A	201	TYR	0	-0.047	-0.053	27.837	-0.572	-0.572	0.000	0.000	0.000	0.000
203	A	202	GLN	0	-0.021	-0.006	30.095	0.430	0.430	0.000	0.000	0.000	0.000
204	A	203	THR	0	0.045	0.014	33.064	-0.163	-0.163	0.000	0.000	0.000	0.000
205	A	204	LYS	0	-0.010	0.008	33.849	1.054	1.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:ALA)