FMO DATABASE

FMODB ID: QK3MY

Calculation Name: 2F9I-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F9I

Chain ID: A

ChEMBL ID:

UniProt ID: Q2FG38

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	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4488653.514804
FMO2-HF: Nuclear repulsion	4368209.774111
FMO2-HF: Total energy	-120443.740692
FMO2-MP2: Total energy	-120796.380861

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:-5:LEU)

Summations of interaction energy for fragment #1(A:-5:LEU)

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.
-102.935	-90.802	10.164	-7.343	-14.953	-0.071

Interaction energy analysis for fragmet #1(A:-5:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / q_NPA : 0.900

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	PRO	0	-0.003	0.005	3.590	-0.633	0.771	0.011	-0.510	-0.904	0.000
56	A	61	ARG	1	0.710	0.818	2.835	36.130	37.222	0.272	-0.303	-1.062	-0.001
57	A	62	LEU	0	0.012	0.020	2.333	-26.231	-23.139	4.563	-3.733	-3.922	-0.045
58	A	63	GLN	0	-0.068	-0.050	2.204	-7.522	-3.685	2.249	-2.243	-3.843	-0.017
59	A	64	GLU	-1	-0.855	-0.939	3.242	-23.942	-24.369	0.060	0.732	-0.364	-0.001
108	A	113	ARG	1	0.823	0.870	2.382	37.836	38.231	2.553	-0.490	-2.458	-0.002
109	A	114	GLY	0	-0.018	-0.004	4.480	-2.604	-2.508	-0.001	-0.013	-0.082	0.000
110	A	115	LYS	1	0.867	0.912	5.006	16.580	16.693	-0.001	-0.001	-0.111	0.000
115	A	120	ASN	0	-0.003	-0.005	3.055	-4.448	-3.167	0.220	-0.583	-0.919	-0.005
120	A	125	PHE	0	-0.034	-0.031	2.767	-3.015	-2.013	0.240	-0.182	-1.060	0.000
121	A	126	GLY	0	0.059	0.046	4.909	-2.528	-2.426	-0.001	-0.002	-0.098	0.000
190	A	195	GLU	-1	-0.850	-0.920	4.442	-43.161	-43.015	-0.001	-0.015	-0.130	0.000
4	A	-2	ARG	1	0.949	0.945	5.666	30.169	30.169	0.000	0.000	0.000	0.000
5	A	-1	GLY	0	-0.012	0.006	7.771	1.408	1.408	0.000	0.000	0.000	0.000
6	A	0	SER	0	-0.078	-0.028	8.308	1.441	1.441	0.000	0.000	0.000	0.000
7	A	1	MET	0	0.010	0.028	10.409	-1.038	-1.038	0.000	0.000	0.000	0.000
8	A	2	LEU	0	0.054	0.025	8.507	-0.772	-0.772	0.000	0.000	0.000	0.000
9	A	3	ASP	-1	-0.866	-0.914	12.041	-21.564	-21.564	0.000	0.000	0.000	0.000
10	A	4	PHE	0	0.006	-0.009	11.468	1.449	1.449	0.000	0.000	0.000	0.000
11	A	5	GLU	-1	-0.809	-0.895	13.695	-20.545	-20.545	0.000	0.000	0.000	0.000
12	A	6	LYS	1	0.817	0.913	14.806	21.131	21.131	0.000	0.000	0.000	0.000
13	A	7	PRO	0	0.087	0.043	19.330	0.423	0.423	0.000	0.000	0.000	0.000
14	A	8	LEU	0	-0.001	0.004	18.240	0.515	0.515	0.000	0.000	0.000	0.000
15	A	9	PHE	0	-0.069	-0.047	15.714	0.195	0.195	0.000	0.000	0.000	0.000
16	A	10	GLU	-1	-0.913	-0.961	21.227	-12.737	-12.737	0.000	0.000	0.000	0.000
17	A	11	ILE	0	-0.025	-0.019	24.493	0.522	0.522	0.000	0.000	0.000	0.000
18	A	12	ARG	1	0.945	0.978	18.793	15.333	15.333	0.000	0.000	0.000	0.000
19	A	13	ASN	0	-0.040	-0.027	23.663	0.135	0.135	0.000	0.000	0.000	0.000
20	A	14	LYS	1	0.944	0.972	26.641	11.512	11.512	0.000	0.000	0.000	0.000
21	A	15	ILE	0	0.010	0.016	26.873	0.264	0.264	0.000	0.000	0.000	0.000
22	A	16	GLU	-1	-0.996	-0.985	27.586	-10.738	-10.738	0.000	0.000	0.000	0.000
23	A	17	SER	0	-0.128	-0.070	29.751	0.061	0.061	0.000	0.000	0.000	0.000
24	A	18	LEU	-1	-0.916	-0.936	32.595	-8.479	-8.479	0.000	0.000	0.000	0.000
25	A	30	GLN	0	0.007	0.001	39.563	0.195	0.195	0.000	0.000	0.000	0.000
26	A	31	GLU	-1	-0.970	-0.985	38.392	-7.625	-7.625	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.885	-0.965	37.109	-8.074	-8.074	0.000	0.000	0.000	0.000
28	A	33	ILE	0	-0.008	0.002	33.274	-0.291	-0.291	0.000	0.000	0.000	0.000
29	A	34	ASP	-1	-0.820	-0.909	32.946	-8.990	-8.990	0.000	0.000	0.000	0.000
30	A	35	MET	0	-0.062	-0.016	33.373	-0.159	-0.159	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.018	-0.020	30.185	-0.325	-0.325	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.910	-0.956	28.835	-10.538	-10.538	0.000	0.000	0.000	0.000
33	A	38	ALA	0	0.012	0.000	28.598	-0.391	-0.391	0.000	0.000	0.000	0.000
34	A	39	SER	0	-0.058	-0.029	29.697	-0.296	-0.296	0.000	0.000	0.000	0.000
35	A	40	LEU	0	0.028	0.023	22.611	-0.489	-0.489	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.904	-0.940	24.557	-11.560	-11.560	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.885	0.945	25.437	9.840	9.840	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.871	-0.948	23.534	-12.567	-12.567	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.039	-0.044	19.710	-0.829	-0.829	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.897	0.948	21.083	10.858	10.858	0.000	0.000	0.000	0.000
41	A	46	LYS	1	0.881	0.961	23.014	11.522	11.522	0.000	0.000	0.000	0.000
42	A	47	ILE	0	0.006	-0.007	18.049	-0.180	-0.180	0.000	0.000	0.000	0.000
43	A	48	TYR	0	-0.077	-0.071	13.911	-0.815	-0.815	0.000	0.000	0.000	0.000
44	A	49	THR	0	-0.026	-0.008	18.973	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	50	ASN	0	-0.082	-0.039	21.154	0.658	0.658	0.000	0.000	0.000	0.000
46	A	51	LEU	0	0.003	0.025	14.869	-0.133	-0.133	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.922	0.955	16.972	16.049	16.049	0.000	0.000	0.000	0.000
48	A	53	PRO	0	0.042	0.007	15.280	-1.135	-1.135	0.000	0.000	0.000	0.000
49	A	54	TRP	0	0.038	0.011	9.735	-1.415	-1.415	0.000	0.000	0.000	0.000
50	A	55	ASP	-1	-0.804	-0.905	11.170	-21.045	-21.045	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.809	0.896	11.197	15.549	15.549	0.000	0.000	0.000	0.000
52	A	57	VAL	0	0.032	0.017	8.138	-1.891	-1.891	0.000	0.000	0.000	0.000
53	A	58	GLN	0	-0.057	-0.053	6.679	-5.826	-5.826	0.000	0.000	0.000	0.000
54	A	59	ILE	0	-0.011	-0.001	6.404	-4.499	-4.499	0.000	0.000	0.000	0.000
55	A	60	ALA	0	-0.018	-0.010	6.748	-1.342	-1.342	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.751	0.870	5.039	31.086	31.086	0.000	0.000	0.000	0.000
61	A	66	PRO	0	0.027	0.025	6.421	-1.837	-1.837	0.000	0.000	0.000	0.000
62	A	67	THR	0	-0.028	-0.029	6.441	-0.228	-0.228	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.060	0.001	9.045	1.588	1.588	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.047	-0.034	11.841	1.109	1.109	0.000	0.000	0.000	0.000
65	A	70	ASP	-1	-0.833	-0.872	10.052	-21.419	-21.419	0.000	0.000	0.000	0.000
66	A	71	TYR	0	0.062	0.016	10.673	1.238	1.238	0.000	0.000	0.000	0.000
67	A	72	ILE	0	0.009	0.001	15.398	0.875	0.875	0.000	0.000	0.000	0.000
68	A	73	PRO	0	-0.033	-0.023	16.923	0.695	0.695	0.000	0.000	0.000	0.000
69	A	74	TYR	0	0.022	0.029	16.574	0.641	0.641	0.000	0.000	0.000	0.000
70	A	75	ILE	0	-0.049	-0.015	17.955	0.459	0.459	0.000	0.000	0.000	0.000
71	A	76	PHE	0	-0.015	-0.026	19.786	0.516	0.516	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.878	-0.931	23.550	-10.555	-10.555	0.000	0.000	0.000	0.000
73	A	78	SER	0	-0.048	-0.046	26.374	0.185	0.185	0.000	0.000	0.000	0.000
74	A	79	PHE	0	-0.002	0.004	19.006	0.082	0.082	0.000	0.000	0.000	0.000
75	A	80	MET	0	-0.016	-0.004	23.541	0.049	0.049	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.896	-0.951	16.905	-15.366	-15.366	0.000	0.000	0.000	0.000
77	A	82	LEU	0	-0.062	-0.036	21.048	0.632	0.632	0.000	0.000	0.000	0.000
78	A	83	HIS	0	-0.027	-0.028	18.365	-0.079	-0.079	0.000	0.000	0.000	0.000
79	A	84	GLY	0	-0.033	-0.024	21.028	0.567	0.567	0.000	0.000	0.000	0.000
80	A	85	ASP	-1	-0.724	-0.860	21.983	-11.819	-11.819	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.856	0.927	23.628	10.205	10.205	0.000	0.000	0.000	0.000
82	A	87	ASN	0	-0.074	-0.036	25.553	0.096	0.096	0.000	0.000	0.000	0.000
83	A	88	PHE	0	-0.001	-0.011	21.617	0.152	0.152	0.000	0.000	0.000	0.000
84	A	89	ARG	1	0.823	0.896	15.602	15.922	15.922	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.728	-0.841	18.528	-14.145	-14.145	0.000	0.000	0.000	0.000
86	A	91	ASP	-1	-0.775	-0.894	14.461	-18.537	-18.537	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.002	0.007	12.295	-0.173	-0.173	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.024	0.032	10.072	-0.671	-0.671	0.000	0.000	0.000	0.000
89	A	94	MET	0	-0.043	-0.005	10.927	-1.034	-1.034	0.000	0.000	0.000	0.000
90	A	95	ILE	0	-0.002	0.010	13.036	0.875	0.875	0.000	0.000	0.000	0.000
91	A	96	GLY	0	0.045	-0.004	15.426	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.007	0.005	18.789	0.149	0.149	0.000	0.000	0.000	0.000
93	A	98	ILE	0	-0.046	-0.016	22.046	0.110	0.110	0.000	0.000	0.000	0.000
94	A	99	GLY	0	0.054	0.032	24.641	-0.224	-0.224	0.000	0.000	0.000	0.000
95	A	100	PHE	0	-0.037	-0.014	26.172	0.316	0.316	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.036	0.026	24.879	-0.382	-0.382	0.000	0.000	0.000	0.000
97	A	102	ASN	0	0.024	0.003	27.618	0.089	0.089	0.000	0.000	0.000	0.000
98	A	103	GLY	0	0.027	0.018	30.469	0.274	0.274	0.000	0.000	0.000	0.000
99	A	104	ARG	1	0.900	0.955	30.707	9.162	9.162	0.000	0.000	0.000	0.000
100	A	105	ALA	0	-0.010	-0.004	29.806	-0.316	-0.316	0.000	0.000	0.000	0.000
101	A	106	VAL	0	0.001	-0.011	25.202	0.095	0.095	0.000	0.000	0.000	0.000
102	A	107	THR	0	-0.036	-0.032	23.190	0.152	0.152	0.000	0.000	0.000	0.000
103	A	108	VAL	0	-0.004	0.017	18.584	-0.093	-0.093	0.000	0.000	0.000	0.000
104	A	109	ILE	0	-0.025	-0.025	17.235	0.045	0.045	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.068	0.031	14.120	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	111	GLN	0	0.020	0.021	9.512	-0.380	-0.380	0.000	0.000	0.000	0.000
107	A	112	GLN	0	-0.025	-0.008	9.189	0.497	0.497	0.000	0.000	0.000	0.000
111	A	116	ASP	-1	-0.842	-0.921	6.389	-25.882	-25.882	0.000	0.000	0.000	0.000
112	A	117	THR	0	0.026	0.009	5.432	-0.395	-0.395	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.895	0.947	6.409	20.233	20.233	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.786	-0.889	8.051	-23.005	-23.005	0.000	0.000	0.000	0.000
116	A	121	ILE	0	-0.025	-0.007	5.932	0.616	0.616	0.000	0.000	0.000	0.000
117	A	122	TYR	0	-0.051	-0.015	8.940	1.667	1.667	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.873	0.929	7.355	21.500	21.500	0.000	0.000	0.000	0.000
119	A	124	ASN	0	-0.017	-0.007	8.461	-1.066	-1.066	0.000	0.000	0.000	0.000
122	A	127	MET	0	-0.112	-0.025	7.268	0.574	0.574	0.000	0.000	0.000	0.000
123	A	128	ALA	0	0.041	0.027	9.652	0.995	0.995	0.000	0.000	0.000	0.000
124	A	129	HIS	0	0.015	0.004	12.946	0.837	0.837	0.000	0.000	0.000	0.000
125	A	130	PRO	0	0.040	0.028	16.274	0.066	0.066	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.738	-0.827	18.092	-14.356	-14.356	0.000	0.000	0.000	0.000
127	A	132	GLY	0	0.027	0.007	16.304	0.341	0.341	0.000	0.000	0.000	0.000
128	A	133	TYR	0	-0.051	-0.029	13.864	-0.097	-0.097	0.000	0.000	0.000	0.000
129	A	134	ARG	1	0.876	0.926	19.197	12.470	12.470	0.000	0.000	0.000	0.000
130	A	135	LYS	1	0.769	0.877	16.780	15.450	15.450	0.000	0.000	0.000	0.000
131	A	136	ALA	0	0.020	0.014	18.523	0.390	0.390	0.000	0.000	0.000	0.000
132	A	137	LEU	0	0.048	0.025	20.558	0.447	0.447	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.822	0.905	23.959	11.699	11.699	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.034	-0.018	20.831	0.513	0.513	0.000	0.000	0.000	0.000
135	A	140	MET	0	0.028	0.015	21.909	0.292	0.292	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.883	0.946	25.450	9.917	9.917	0.000	0.000	0.000	0.000
137	A	142	GLN	0	-0.072	-0.039	27.661	0.560	0.560	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.011	0.005	26.737	0.267	0.267	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.758	-0.860	28.911	-8.922	-8.922	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.908	0.965	31.273	8.583	8.583	0.000	0.000	0.000	0.000
141	A	146	PHE	0	-0.066	-0.050	31.728	0.307	0.307	0.000	0.000	0.000	0.000
142	A	147	ASN	0	0.017	0.018	33.230	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.882	0.964	27.473	9.984	9.984	0.000	0.000	0.000	0.000
144	A	149	PRO	0	0.039	0.021	27.011	-0.087	-0.087	0.000	0.000	0.000	0.000
145	A	150	ILE	0	-0.045	-0.016	22.080	-0.145	-0.145	0.000	0.000	0.000	0.000
146	A	151	PHE	0	0.035	0.024	20.388	0.055	0.055	0.000	0.000	0.000	0.000
147	A	152	THR	0	-0.063	-0.051	17.266	-0.252	-0.252	0.000	0.000	0.000	0.000
148	A	153	PHE	0	0.025	0.006	12.984	0.048	0.048	0.000	0.000	0.000	0.000
149	A	154	ILE	0	-0.008	-0.003	10.836	-0.580	-0.580	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.764	-0.888	6.096	-32.636	-32.636	0.000	0.000	0.000	0.000
151	A	156	THR	0	-0.008	-0.027	6.536	-1.785	-1.785	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.961	0.990	5.193	41.679	41.679	0.000	0.000	0.000	0.000
153	A	158	GLY	0	-0.018	-0.015	7.046	1.273	1.273	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.018	0.018	10.325	-0.820	-0.820	0.000	0.000	0.000	0.000
155	A	160	TYR	0	-0.045	-0.019	11.284	0.154	0.154	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.022	0.026	12.442	1.492	1.492	0.000	0.000	0.000	0.000
157	A	162	GLY	0	0.049	0.005	15.110	-0.678	-0.678	0.000	0.000	0.000	0.000
158	A	163	LYS	1	0.853	0.922	17.432	13.487	13.487	0.000	0.000	0.000	0.000
159	A	164	ALA	0	-0.018	-0.009	19.260	0.476	0.476	0.000	0.000	0.000	0.000
160	A	165	ALA	0	0.005	0.016	17.425	0.389	0.389	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.895	-0.957	19.582	-14.053	-14.053	0.000	0.000	0.000	0.000
162	A	167	GLU	-1	-0.852	-0.926	22.427	-11.960	-11.960	0.000	0.000	0.000	0.000
163	A	168	ARG	1	0.836	0.903	19.369	14.369	14.369	0.000	0.000	0.000	0.000
164	A	169	GLY	0	0.049	0.026	24.043	0.173	0.173	0.000	0.000	0.000	0.000
165	A	170	GLN	0	-0.020	-0.045	15.633	0.565	0.565	0.000	0.000	0.000	0.000
166	A	171	SER	0	0.030	0.010	20.418	-0.136	-0.136	0.000	0.000	0.000	0.000
167	A	172	GLU	-1	-0.838	-0.876	22.164	-11.124	-11.124	0.000	0.000	0.000	0.000
168	A	173	SER	0	-0.025	-0.013	20.641	-0.099	-0.099	0.000	0.000	0.000	0.000
169	A	174	ILE	0	0.005	0.001	17.080	0.024	0.024	0.000	0.000	0.000	0.000
170	A	175	ALA	0	0.012	0.007	20.909	0.173	0.173	0.000	0.000	0.000	0.000
171	A	176	THR	0	-0.011	-0.040	24.317	0.366	0.366	0.000	0.000	0.000	0.000
172	A	177	ASN	0	-0.048	-0.042	20.132	0.627	0.627	0.000	0.000	0.000	0.000
173	A	178	LEU	0	-0.012	-0.001	20.770	0.164	0.164	0.000	0.000	0.000	0.000
174	A	179	ILE	0	0.004	0.006	24.310	0.266	0.266	0.000	0.000	0.000	0.000
175	A	180	GLU	-1	-0.870	-0.939	26.706	-9.290	-9.290	0.000	0.000	0.000	0.000
176	A	181	MET	0	-0.063	-0.021	20.953	0.016	0.016	0.000	0.000	0.000	0.000
177	A	182	ALA	0	0.001	0.007	25.927	0.164	0.164	0.000	0.000	0.000	0.000
178	A	183	SER	0	-0.043	-0.019	28.226	0.308	0.308	0.000	0.000	0.000	0.000
179	A	184	LEU	0	-0.056	-0.009	25.721	0.252	0.252	0.000	0.000	0.000	0.000
180	A	185	LYS	1	0.873	0.919	30.045	8.180	8.180	0.000	0.000	0.000	0.000
181	A	186	VAL	0	-0.036	-0.016	28.482	0.244	0.244	0.000	0.000	0.000	0.000
182	A	187	PRO	0	0.027	0.021	28.522	-0.185	-0.185	0.000	0.000	0.000	0.000
183	A	188	VAL	0	-0.009	-0.005	22.679	-0.218	-0.218	0.000	0.000	0.000	0.000
184	A	189	ILE	0	0.013	0.009	21.433	0.089	0.089	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.021	0.018	17.785	-0.321	-0.321	0.000	0.000	0.000	0.000
186	A	191	ILE	0	-0.001	0.000	14.872	0.289	0.289	0.000	0.000	0.000	0.000
187	A	192	VAL	0	-0.057	-0.012	10.743	-0.702	-0.702	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.007	0.006	9.697	0.520	0.520	0.000	0.000	0.000	0.000
189	A	194	GLY	0	0.035	0.042	6.766	-1.527	-1.527	0.000	0.000	0.000	0.000
191	A	196	GLY	0	0.070	0.034	7.476	0.931	0.931	0.000	0.000	0.000	0.000
192	A	197	GLY	0	-0.005	-0.015	9.850	1.074	1.074	0.000	0.000	0.000	0.000
193	A	198	SER	0	-0.012	-0.019	11.095	1.155	1.155	0.000	0.000	0.000	0.000
194	A	199	GLY	0	0.029	0.006	14.902	0.252	0.252	0.000	0.000	0.000	0.000
195	A	200	GLY	0	0.004	0.004	13.329	0.549	0.549	0.000	0.000	0.000	0.000
196	A	201	ALA	0	0.015	0.018	12.294	-0.147	-0.147	0.000	0.000	0.000	0.000
197	A	202	LEU	0	0.041	0.017	13.834	0.641	0.641	0.000	0.000	0.000	0.000
198	A	203	GLY	0	0.021	0.014	17.200	0.732	0.732	0.000	0.000	0.000	0.000
199	A	204	ILE	0	-0.036	-0.033	13.763	0.479	0.479	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.001	0.005	17.984	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.033	0.001	18.591	0.219	0.219	0.000	0.000	0.000	0.000
202	A	207	ALA	0	0.002	-0.005	21.610	0.299	0.299	0.000	0.000	0.000	0.000
203	A	208	ASN	0	-0.001	-0.028	23.482	-0.082	-0.082	0.000	0.000	0.000	0.000
204	A	209	LYS	1	0.894	0.967	24.549	10.388	10.388	0.000	0.000	0.000	0.000
205	A	210	VAL	0	-0.023	-0.016	18.622	-0.391	-0.391	0.000	0.000	0.000	0.000
206	A	211	LEU	0	0.028	0.021	18.592	0.275	0.275	0.000	0.000	0.000	0.000
207	A	212	MET	0	-0.052	-0.003	13.464	-0.564	-0.564	0.000	0.000	0.000	0.000
208	A	213	LEU	0	0.021	0.031	11.415	0.756	0.756	0.000	0.000	0.000	0.000
209	A	214	GLU	-1	-0.795	-0.896	13.964	-16.603	-16.603	0.000	0.000	0.000	0.000
210	A	215	ASN	0	-0.065	-0.048	11.239	0.812	0.812	0.000	0.000	0.000	0.000
211	A	216	SER	0	0.002	-0.002	9.536	-1.771	-1.771	0.000	0.000	0.000	0.000
212	A	217	THR	0	-0.031	-0.030	9.243	1.153	1.153	0.000	0.000	0.000	0.000
213	A	218	TYR	0	0.012	-0.013	11.537	-0.752	-0.752	0.000	0.000	0.000	0.000
214	A	219	SER	0	-0.001	-0.011	13.208	1.207	1.207	0.000	0.000	0.000	0.000
215	A	220	VAL	0	0.058	0.033	14.656	-0.459	-0.459	0.000	0.000	0.000	0.000
216	A	221	ILE	0	-0.013	0.006	14.742	-0.025	-0.025	0.000	0.000	0.000	0.000
217	A	222	SER	0	0.032	0.030	10.296	0.467	0.467	0.000	0.000	0.000	0.000
218	A	223	PRO	0	0.033	0.010	10.174	1.376	1.376	0.000	0.000	0.000	0.000
219	A	224	GLU	-1	-0.713	-0.848	8.842	-31.045	-31.045	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.002	0.006	12.087	1.448	1.448	0.000	0.000	0.000	0.000
221	A	226	ALA	0	0.043	0.009	14.561	1.328	1.328	0.000	0.000	0.000	0.000
222	A	227	ALA	0	-0.017	0.003	14.980	1.137	1.137	0.000	0.000	0.000	0.000
223	A	228	ALA	0	-0.013	-0.022	15.525	1.068	1.068	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.043	-0.010	17.418	0.857	0.857	0.000	0.000	0.000	0.000
225	A	230	LEU	0	-0.022	-0.008	20.215	0.705	0.705	0.000	0.000	0.000	0.000
226	A	231	TRP	0	0.026	0.013	19.365	0.446	0.446	0.000	0.000	0.000	0.000
227	A	232	LYS	1	0.837	0.923	20.957	13.190	13.190	0.000	0.000	0.000	0.000
228	A	233	ASP	-1	-0.827	-0.900	17.801	-16.610	-16.610	0.000	0.000	0.000	0.000
229	A	234	SER	0	0.019	-0.003	12.404	-0.553	-0.553	0.000	0.000	0.000	0.000
230	A	235	ASN	0	-0.041	-0.037	13.641	-2.329	-2.329	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.022	0.000	14.884	-0.233	-0.233	0.000	0.000	0.000	0.000
232	A	237	ALA	0	0.025	0.011	11.628	0.527	0.527	0.000	0.000	0.000	0.000
233	A	238	LYS	1	0.854	0.908	13.721	17.213	17.213	0.000	0.000	0.000	0.000
234	A	239	ILE	0	0.056	0.024	15.007	0.430	0.430	0.000	0.000	0.000	0.000
235	A	240	ALA	0	0.011	0.021	15.549	0.704	0.704	0.000	0.000	0.000	0.000
236	A	241	ALA	0	0.009	-0.002	13.499	0.382	0.382	0.000	0.000	0.000	0.000
237	A	242	GLU	-1	-0.868	-0.914	15.509	-16.061	-16.061	0.000	0.000	0.000	0.000
238	A	243	THR	0	-0.075	-0.055	18.695	1.062	1.062	0.000	0.000	0.000	0.000
239	A	244	MET	0	-0.062	-0.035	15.054	0.679	0.679	0.000	0.000	0.000	0.000
240	A	245	LYS	1	0.874	0.968	18.690	13.771	13.771	0.000	0.000	0.000	0.000
241	A	246	ILE	0	0.053	0.028	12.018	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	247	THR	0	-0.045	-0.051	14.446	-0.955	-0.955	0.000	0.000	0.000	0.000
243	A	248	ALA	0	0.059	0.025	15.101	0.918	0.918	0.000	0.000	0.000	0.000
244	A	249	HIS	0	0.033	0.008	16.815	1.035	1.035	0.000	0.000	0.000	0.000
245	A	250	ASP	-1	-0.851	-0.896	18.524	-14.754	-14.754	0.000	0.000	0.000	0.000
246	A	251	ILE	0	0.002	-0.013	16.964	0.630	0.630	0.000	0.000	0.000	0.000
247	A	252	LYS	1	0.903	0.963	20.235	12.151	12.151	0.000	0.000	0.000	0.000
248	A	253	GLN	0	-0.049	-0.028	22.714	0.560	0.560	0.000	0.000	0.000	0.000
249	A	254	LEU	0	-0.049	-0.021	21.746	0.451	0.451	0.000	0.000	0.000	0.000
250	A	255	GLY	0	-0.001	0.012	25.120	0.240	0.240	0.000	0.000	0.000	0.000
251	A	256	ILE	0	-0.023	0.000	21.032	0.090	0.090	0.000	0.000	0.000	0.000
252	A	257	ILE	0	-0.064	-0.034	18.418	-0.089	-0.089	0.000	0.000	0.000	0.000
253	A	258	ASP	-1	-0.770	-0.879	21.880	-11.228	-11.228	0.000	0.000	0.000	0.000
254	A	259	ASP	-1	-0.928	-0.982	22.321	-11.648	-11.648	0.000	0.000	0.000	0.000
255	A	260	VAL	0	-0.048	-0.018	17.821	-0.724	-0.724	0.000	0.000	0.000	0.000
256	A	261	ILE	0	-0.010	0.002	17.422	0.434	0.434	0.000	0.000	0.000	0.000
257	A	262	SER	0	0.045	0.016	17.178	-0.673	-0.673	0.000	0.000	0.000	0.000
258	A	263	GLU	-1	-0.751	-0.846	12.023	-22.711	-22.711	0.000	0.000	0.000	0.000
259	A	264	PRO	0	0.001	0.021	15.218	0.777	0.777	0.000	0.000	0.000	0.000
260	A	265	LEU	0	0.019	-0.001	16.452	-0.856	-0.856	0.000	0.000	0.000	0.000
261	A	266	GLY	0	0.009	-0.008	15.732	0.083	0.083	0.000	0.000	0.000	0.000
262	A	267	GLY	0	-0.021	-0.019	12.138	-1.681	-1.681	0.000	0.000	0.000	0.000
263	A	268	ALA	0	0.024	-0.004	10.530	0.452	0.452	0.000	0.000	0.000	0.000
264	A	269	HIS	0	-0.033	-0.017	9.332	0.577	0.577	0.000	0.000	0.000	0.000
265	A	270	LYS	1	0.856	0.946	11.419	20.655	20.655	0.000	0.000	0.000	0.000
266	A	271	ASP	-1	-0.825	-0.913	15.017	-13.600	-13.600	0.000	0.000	0.000	0.000
267	A	272	ILE	0	0.025	0.000	12.298	-0.159	-0.159	0.000	0.000	0.000	0.000
268	A	273	GLU	-1	-0.899	-0.930	15.567	-12.279	-12.279	0.000	0.000	0.000	0.000
269	A	274	GLN	0	-0.013	-0.011	19.184	0.400	0.400	0.000	0.000	0.000	0.000
270	A	275	GLN	0	0.003	-0.011	13.782	-0.412	-0.412	0.000	0.000	0.000	0.000
271	A	276	ALA	0	0.003	-0.009	17.124	0.128	0.128	0.000	0.000	0.000	0.000
272	A	277	LEU	0	0.006	0.005	18.213	0.506	0.506	0.000	0.000	0.000	0.000
273	A	278	ALA	0	-0.003	0.007	19.321	0.485	0.485	0.000	0.000	0.000	0.000
274	A	279	ILE	0	-0.014	-0.008	15.022	0.216	0.216	0.000	0.000	0.000	0.000
275	A	280	LYS	1	0.870	0.948	19.686	11.455	11.455	0.000	0.000	0.000	0.000
276	A	281	SER	0	-0.038	-0.014	22.775	0.552	0.552	0.000	0.000	0.000	0.000
277	A	282	ALA	0	0.036	0.016	21.734	0.361	0.361	0.000	0.000	0.000	0.000
278	A	283	PHE	0	-0.025	-0.033	18.272	0.168	0.168	0.000	0.000	0.000	0.000
279	A	284	VAL	0	-0.017	0.000	23.936	0.254	0.254	0.000	0.000	0.000	0.000
280	A	285	ALA	0	0.059	0.039	27.297	0.223	0.223	0.000	0.000	0.000	0.000
281	A	286	GLN	0	0.015	-0.005	24.048	0.410	0.410	0.000	0.000	0.000	0.000
282	A	287	LEU	0	-0.033	-0.008	27.212	0.174	0.174	0.000	0.000	0.000	0.000
283	A	288	ASP	-1	-0.872	-0.945	28.790	-8.972	-8.972	0.000	0.000	0.000	0.000
284	A	289	SER	0	-0.132	-0.076	29.455	0.248	0.248	0.000	0.000	0.000	0.000
285	A	290	LEU	0	-0.022	-0.021	27.675	0.082	0.082	0.000	0.000	0.000	0.000
286	A	291	GLU	-1	-0.904	-0.936	32.191	-8.205	-8.205	0.000	0.000	0.000	0.000
287	A	292	SER	0	-0.052	-0.027	34.719	0.100	0.100	0.000	0.000	0.000	0.000
288	A	293	LEU	0	-0.021	0.009	32.935	0.178	0.178	0.000	0.000	0.000	0.000
289	A	294	SER	0	-0.029	-0.054	36.205	-0.082	-0.082	0.000	0.000	0.000	0.000
290	A	295	ARG	1	0.833	0.881	34.264	8.203	8.203	0.000	0.000	0.000	0.000
291	A	296	ASP	-1	-0.859	-0.913	35.469	-7.875	-7.875	0.000	0.000	0.000	0.000
292	A	297	GLU	-1	-0.801	-0.866	36.153	-7.678	-7.678	0.000	0.000	0.000	0.000
293	A	298	ILE	0	-0.010	0.008	30.353	-0.201	-0.201	0.000	0.000	0.000	0.000
294	A	299	ALA	0	-0.009	0.011	31.346	-0.323	-0.323	0.000	0.000	0.000	0.000
295	A	300	ASN	0	-0.003	-0.004	32.094	-0.091	-0.091	0.000	0.000	0.000	0.000
296	A	301	ASP	-1	-0.837	-0.912	30.034	-9.745	-9.745	0.000	0.000	0.000	0.000
297	A	302	ARG	1	0.781	0.879	25.732	9.992	9.992	0.000	0.000	0.000	0.000
298	A	303	PHE	0	-0.025	-0.011	28.971	-0.262	-0.262	0.000	0.000	0.000	0.000
299	A	304	GLU	-1	-0.859	-0.943	31.135	-8.586	-8.586	0.000	0.000	0.000	0.000
300	A	305	LYS	1	0.811	0.922	24.024	11.547	11.547	0.000	0.000	0.000	0.000
301	A	306	PHE	0	-0.015	-0.027	22.412	-0.364	-0.364	0.000	0.000	0.000	0.000
302	A	307	ARG	1	0.882	0.947	27.844	8.643	8.643	0.000	0.000	0.000	0.000
303	A	308	ASN	0	-0.063	-0.041	30.846	0.283	0.283	0.000	0.000	0.000	0.000
304	A	309	ILE	0	-0.025	0.011	24.379	-0.117	-0.117	0.000	0.000	0.000	0.000
305	A	310	GLY	0	-0.002	-0.011	28.282	-0.098	-0.098	0.000	0.000	0.000	0.000
306	A	311	SER	0	-0.074	-0.027	29.347	0.182	0.182	0.000	0.000	0.000	0.000
307	A	312	TYR	0	-0.058	-0.027	31.482	-0.353	-0.353	0.000	0.000	0.000	0.000
308	A	313	ILE	0	-0.072	-0.038	34.333	0.071	0.071	0.000	0.000	0.000	0.000
309	A	314	GLU	-2	-1.823	-1.904	38.061	-15.272	-15.272	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:LEU)