FMO DATABASE

FMODB ID: QMYRY

Calculation Name: 3FKD-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FKD

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MXY2

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	326
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5166808.688705
FMO2-HF: Nuclear repulsion	5035784.634054
FMO2-HF: Total energy	-131024.054651
FMO2-MP2: Total energy	-131406.078016

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:16:GLU)

Summations of interaction energy for fragment #1(A:16: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.
-1.431	0.194	-0.007	-0.636	-0.983	0.002

Interaction energy analysis for fragmet #1(A:16:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.077 / q_NPA : -0.049

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	18	VAL	0	-0.035	-0.005	3.849	-4.607	-3.227	-0.006	-0.614	-0.760	0.002
286	A	301	ASN	0	-0.068	-0.012	4.602	-1.212	-0.967	-0.001	-0.022	-0.223	0.000
4	A	19	ASN	0	0.017	0.020	5.824	2.823	2.823	0.000	0.000	0.000	0.000
5	A	20	PHE	0	0.052	0.025	8.714	0.357	0.357	0.000	0.000	0.000	0.000
6	A	21	SER	0	-0.006	-0.008	12.114	0.686	0.686	0.000	0.000	0.000	0.000
7	A	22	THR	0	0.013	0.008	12.705	0.435	0.435	0.000	0.000	0.000	0.000
8	A	23	THR	0	0.022	0.035	14.948	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	24	VAL	0	-0.032	-0.027	14.714	0.252	0.252	0.000	0.000	0.000	0.000
10	A	25	TRP	0	0.004	0.007	14.555	-0.371	-0.371	0.000	0.000	0.000	0.000
11	A	26	THR	0	-0.026	-0.032	9.560	-0.117	-0.117	0.000	0.000	0.000	0.000
12	A	27	ASP	-1	-0.833	-0.879	10.822	-3.163	-3.163	0.000	0.000	0.000	0.000
13	A	28	GLY	0	-0.069	-0.025	12.988	0.395	0.395	0.000	0.000	0.000	0.000
14	A	29	ASP	-1	-0.878	-0.945	14.967	-1.262	-1.262	0.000	0.000	0.000	0.000
15	A	30	LYS	1	0.910	0.945	13.821	2.426	2.426	0.000	0.000	0.000	0.000
16	A	31	ASP	-1	-0.872	-0.909	15.630	-1.200	-1.200	0.000	0.000	0.000	0.000
17	A	32	HIS	0	-0.019	-0.025	18.015	0.099	0.099	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.033	-0.005	19.268	0.058	0.058	0.000	0.000	0.000	0.000
19	A	34	GLU	-1	-0.918	-0.969	15.178	-2.247	-2.247	0.000	0.000	0.000	0.000
20	A	35	LYS	1	0.883	0.946	19.577	0.619	0.619	0.000	0.000	0.000	0.000
21	A	36	HIS	0	-0.019	-0.022	22.008	0.081	0.081	0.000	0.000	0.000	0.000
22	A	37	LEU	0	-0.026	-0.023	20.587	0.050	0.050	0.000	0.000	0.000	0.000
23	A	38	VAL	0	-0.026	-0.011	20.503	0.030	0.030	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.909	-0.953	23.498	-0.472	-0.472	0.000	0.000	0.000	0.000
25	A	40	ASN	0	-0.041	-0.023	26.729	0.090	0.090	0.000	0.000	0.000	0.000
26	A	41	LEU	0	0.038	0.035	23.392	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	42	ASN	0	-0.003	-0.027	26.675	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	43	CYS	0	-0.047	-0.016	28.094	0.005	0.005	0.000	0.000	0.000	0.000
29	A	44	ILE	0	-0.007	-0.010	25.787	0.005	0.005	0.000	0.000	0.000	0.000
30	A	45	ARG	1	0.913	0.969	29.235	0.505	0.505	0.000	0.000	0.000	0.000
31	A	46	HIS	0	-0.070	-0.033	32.559	0.058	0.058	0.000	0.000	0.000	0.000
32	A	47	TYR	0	0.032	0.028	33.334	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	48	PRO	0	0.010	0.009	32.142	0.017	0.017	0.000	0.000	0.000	0.000
34	A	49	GLU	-1	-0.776	-0.875	34.280	-0.511	-0.511	0.000	0.000	0.000	0.000
35	A	50	PRO	0	-0.030	-0.010	36.043	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	51	ASP	-1	-0.768	-0.879	37.557	-0.508	-0.508	0.000	0.000	0.000	0.000
37	A	52	ALA	0	0.003	0.003	33.759	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	53	GLY	0	0.071	0.038	35.669	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	54	THR	0	-0.056	-0.059	36.636	0.019	0.019	0.000	0.000	0.000	0.000
40	A	55	LEU	0	-0.024	-0.009	30.427	0.004	0.004	0.000	0.000	0.000	0.000
41	A	56	ARG	1	0.830	0.904	34.658	0.482	0.482	0.000	0.000	0.000	0.000
42	A	57	GLN	0	0.010	0.008	36.932	0.004	0.004	0.000	0.000	0.000	0.000
43	A	58	MET	0	-0.045	-0.016	34.428	0.004	0.004	0.000	0.000	0.000	0.000
44	A	59	LEU	0	0.013	0.008	31.179	0.004	0.004	0.000	0.000	0.000	0.000
45	A	60	ALA	0	-0.008	0.009	35.178	0.004	0.004	0.000	0.000	0.000	0.000
46	A	61	LYS	1	0.983	0.986	38.839	0.401	0.401	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.904	0.958	31.659	0.587	0.587	0.000	0.000	0.000	0.000
48	A	63	ASN	0	-0.006	-0.015	33.435	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	64	SER	0	-0.026	0.002	36.943	0.021	0.021	0.000	0.000	0.000	0.000
50	A	65	VAL	0	-0.022	-0.012	39.428	0.021	0.021	0.000	0.000	0.000	0.000
51	A	66	ASP	-1	-0.838	-0.915	41.460	-0.377	-0.377	0.000	0.000	0.000	0.000
52	A	67	ASN	0	-0.017	-0.029	41.508	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	68	ASN	0	-0.035	-0.015	42.062	0.005	0.005	0.000	0.000	0.000	0.000
54	A	69	ALA	0	0.070	0.038	41.580	0.001	0.001	0.000	0.000	0.000	0.000
55	A	70	ILE	0	-0.021	0.000	35.355	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	71	LEU	0	0.012	0.008	35.886	0.025	0.025	0.000	0.000	0.000	0.000
57	A	72	VAL	0	-0.010	-0.007	31.139	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	73	THR	0	0.055	0.023	29.728	0.008	0.008	0.000	0.000	0.000	0.000
59	A	74	ASN	0	0.067	0.037	27.170	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	75	GLY	0	-0.038	-0.024	25.408	-0.082	-0.082	0.000	0.000	0.000	0.000
61	A	76	PRO	0	-0.011	-0.011	24.749	0.058	0.058	0.000	0.000	0.000	0.000
62	A	77	THR	0	0.035	-0.001	25.479	0.032	0.032	0.000	0.000	0.000	0.000
63	A	78	ALA	0	0.004	0.011	27.861	0.055	0.055	0.000	0.000	0.000	0.000
64	A	79	ALA	0	0.010	0.008	30.418	0.060	0.060	0.000	0.000	0.000	0.000
65	A	80	PHE	0	0.035	0.017	27.726	0.043	0.043	0.000	0.000	0.000	0.000
66	A	81	TYR	0	-0.007	-0.018	29.271	0.075	0.075	0.000	0.000	0.000	0.000
67	A	82	GLN	0	-0.051	-0.028	34.131	0.011	0.011	0.000	0.000	0.000	0.000
68	A	83	ILE	0	-0.032	-0.024	35.191	0.041	0.041	0.000	0.000	0.000	0.000
69	A	84	ALA	0	0.033	0.016	36.866	0.033	0.033	0.000	0.000	0.000	0.000
70	A	85	GLN	0	-0.004	-0.001	38.229	0.011	0.011	0.000	0.000	0.000	0.000
71	A	86	ALA	0	-0.059	-0.018	40.058	0.029	0.029	0.000	0.000	0.000	0.000
72	A	87	PHE	0	-0.052	-0.030	42.036	0.036	0.036	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.839	0.918	42.819	0.444	0.444	0.000	0.000	0.000	0.000
74	A	89	GLY	0	-0.011	-0.002	43.836	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	90	SER	0	-0.017	-0.009	43.736	0.019	0.019	0.000	0.000	0.000	0.000
76	A	91	ARG	1	0.818	0.896	44.273	0.345	0.345	0.000	0.000	0.000	0.000
77	A	92	SER	0	-0.014	-0.020	39.350	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	93	LEU	0	0.036	0.013	40.170	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	94	ILE	0	-0.028	-0.018	34.107	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	95	ALA	0	0.026	0.021	34.606	0.014	0.014	0.000	0.000	0.000	0.000
81	A	96	ILE	0	-0.072	-0.014	32.372	-0.056	-0.056	0.000	0.000	0.000	0.000
82	A	97	PRO	0	0.072	0.032	28.670	0.029	0.029	0.000	0.000	0.000	0.000
83	A	98	SER	0	-0.027	-0.027	28.699	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	99	PHE	0	-0.038	-0.027	23.239	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	100	ALA	0	0.067	0.037	26.852	0.051	0.051	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.848	-0.916	26.099	-1.076	-1.076	0.000	0.000	0.000	0.000
87	A	102	TYR	0	-0.052	-0.057	28.398	0.038	0.038	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-0.780	-0.888	31.966	-0.653	-0.653	0.000	0.000	0.000	0.000
89	A	104	ASP	-1	-0.846	-0.911	29.412	-0.857	-0.857	0.000	0.000	0.000	0.000
90	A	105	ALA	0	-0.019	-0.016	32.632	0.037	0.037	0.000	0.000	0.000	0.000
91	A	106	CYS	0	-0.029	-0.013	34.246	0.046	0.046	0.000	0.000	0.000	0.000
92	A	107	ARG	1	0.855	0.924	32.064	0.771	0.771	0.000	0.000	0.000	0.000
93	A	108	MET	0	-0.085	-0.031	34.996	0.011	0.011	0.000	0.000	0.000	0.000
94	A	109	TYR	0	-0.040	-0.033	36.135	0.033	0.033	0.000	0.000	0.000	0.000
95	A	110	GLU	-1	-0.831	-0.898	40.114	-0.422	-0.422	0.000	0.000	0.000	0.000
96	A	111	HIS	0	0.045	0.041	40.328	0.014	0.014	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.848	-0.907	41.968	-0.383	-0.383	0.000	0.000	0.000	0.000
98	A	113	VAL	0	-0.041	-0.022	37.540	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	114	CYS	0	-0.009	0.014	40.917	0.019	0.019	0.000	0.000	0.000	0.000
100	A	115	PHE	0	0.005	-0.020	35.353	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	116	TYR	0	0.015	-0.003	37.897	0.029	0.029	0.000	0.000	0.000	0.000
102	A	117	PRO	0	0.053	0.035	36.131	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	118	SER	0	-0.064	-0.058	31.436	0.027	0.027	0.000	0.000	0.000	0.000
104	A	119	ASN	0	-0.030	-0.031	30.950	0.011	0.011	0.000	0.000	0.000	0.000
105	A	120	GLU	-1	-0.899	-0.936	35.158	-0.414	-0.414	0.000	0.000	0.000	0.000
106	A	121	ASP	-1	-0.830	-0.915	38.655	-0.431	-0.431	0.000	0.000	0.000	0.000
107	A	122	ILE	0	-0.026	-0.016	37.581	0.001	0.001	0.000	0.000	0.000	0.000
108	A	123	GLY	0	-0.013	-0.029	40.589	0.004	0.004	0.000	0.000	0.000	0.000
109	A	124	GLU	-1	-1.006	-0.999	43.645	-0.323	-0.323	0.000	0.000	0.000	0.000
110	A	125	ALA	0	-0.020	0.007	42.322	0.007	0.007	0.000	0.000	0.000	0.000
111	A	126	ASP	-1	-0.856	-0.903	44.483	-0.325	-0.325	0.000	0.000	0.000	0.000
112	A	127	PHE	0	0.005	-0.030	42.321	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	128	SER	0	-0.081	-0.059	47.180	0.004	0.004	0.000	0.000	0.000	0.000
114	A	129	ASN	0	-0.074	-0.041	49.279	0.014	0.014	0.000	0.000	0.000	0.000
115	A	130	MET	0	-0.001	0.022	44.288	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	131	ASP	-1	-0.749	-0.863	45.544	-0.392	-0.392	0.000	0.000	0.000	0.000
117	A	132	PHE	0	-0.062	-0.029	40.478	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	133	CYS	0	-0.031	0.000	39.357	0.003	0.003	0.000	0.000	0.000	0.000
119	A	134	TRP	0	-0.051	-0.026	33.891	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	135	LEU	0	0.029	0.008	33.976	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	136	CYS	0	-0.050	-0.004	27.917	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	137	ASN	0	0.023	0.021	29.971	0.016	0.016	0.000	0.000	0.000	0.000
123	A	138	PRO	0	-0.010	-0.016	25.754	0.004	0.004	0.000	0.000	0.000	0.000
124	A	139	ASN	0	-0.063	-0.049	27.138	-0.081	-0.081	0.000	0.000	0.000	0.000
125	A	140	ASN	0	-0.006	0.006	23.166	-0.093	-0.093	0.000	0.000	0.000	0.000
126	A	141	PRO	0	-0.014	-0.009	23.683	0.024	0.024	0.000	0.000	0.000	0.000
127	A	142	ASP	-1	-0.768	-0.865	23.986	-0.857	-0.857	0.000	0.000	0.000	0.000
128	A	143	GLY	0	0.003	-0.007	25.780	0.008	0.008	0.000	0.000	0.000	0.000
129	A	144	ARG	1	0.872	0.933	26.269	0.715	0.715	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.017	-0.014	29.403	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	146	LEU	0	0.026	0.015	31.511	0.038	0.038	0.000	0.000	0.000	0.000
132	A	147	GLN	0	0.006	-0.003	34.706	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	148	ARG	1	0.789	0.862	36.857	0.453	0.453	0.000	0.000	0.000	0.000
134	A	149	THR	0	-0.015	-0.026	38.211	0.003	0.003	0.000	0.000	0.000	0.000
135	A	150	GLU	-1	-0.861	-0.923	39.215	-0.383	-0.383	0.000	0.000	0.000	0.000
136	A	151	ILE	0	0.046	0.005	35.335	0.004	0.004	0.000	0.000	0.000	0.000
137	A	152	LEU	0	-0.047	-0.042	39.954	0.011	0.011	0.000	0.000	0.000	0.000
138	A	153	ARG	1	0.865	0.958	42.887	0.356	0.356	0.000	0.000	0.000	0.000
139	A	154	LEU	0	0.033	0.043	39.851	0.008	0.008	0.000	0.000	0.000	0.000
140	A	155	LEU	0	-0.073	-0.027	40.767	0.004	0.004	0.000	0.000	0.000	0.000
141	A	156	ASN	0	-0.006	-0.011	44.719	0.004	0.004	0.000	0.000	0.000	0.000
142	A	157	ASP	-1	-0.863	-0.931	47.767	-0.311	-0.311	0.000	0.000	0.000	0.000
143	A	158	HIS	1	0.826	0.920	45.102	0.370	0.370	0.000	0.000	0.000	0.000
144	A	159	PRO	0	0.036	0.015	47.173	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	160	ASP	-1	-0.931	-0.969	48.373	-0.329	-0.329	0.000	0.000	0.000	0.000
146	A	161	THR	0	-0.041	-0.007	43.183	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	162	THR	0	-0.065	-0.040	41.352	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	163	PHE	0	0.014	-0.003	39.148	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	164	VAL	0	-0.019	-0.011	34.465	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	165	LEU	0	0.002	-0.007	32.863	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	166	ASP	-1	-0.766	-0.845	27.920	-1.080	-1.080	0.000	0.000	0.000	0.000
152	A	167	GLN	0	-0.020	-0.034	29.393	0.048	0.048	0.000	0.000	0.000	0.000
153	A	168	SER	0	-0.063	-0.071	24.092	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	169	TYR	0	-0.004	-0.013	21.051	-0.085	-0.085	0.000	0.000	0.000	0.000
155	A	170	VAL	0	0.024	0.026	24.969	0.029	0.029	0.000	0.000	0.000	0.000
156	A	171	SER	0	-0.016	-0.009	23.305	0.043	0.043	0.000	0.000	0.000	0.000
157	A	172	PHE	0	-0.045	-0.032	19.175	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	173	THR	0	0.098	0.047	23.967	0.021	0.021	0.000	0.000	0.000	0.000
159	A	174	THR	0	-0.057	-0.034	27.132	0.014	0.014	0.000	0.000	0.000	0.000
160	A	175	GLU	-1	-0.876	-0.917	29.452	-0.453	-0.453	0.000	0.000	0.000	0.000
161	A	176	GLU	-1	-0.830	-0.916	32.576	-0.442	-0.442	0.000	0.000	0.000	0.000
162	A	177	VAL	0	0.000	0.008	31.004	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	178	ILE	0	0.009	0.002	34.479	0.038	0.038	0.000	0.000	0.000	0.000
164	A	179	ARG	1	0.820	0.894	34.522	0.424	0.424	0.000	0.000	0.000	0.000
165	A	180	PRO	0	0.022	0.010	34.843	0.028	0.028	0.000	0.000	0.000	0.000
166	A	181	ALA	0	0.003	-0.012	37.556	0.016	0.016	0.000	0.000	0.000	0.000
167	A	182	ASP	-1	-0.724	-0.820	39.281	-0.437	-0.437	0.000	0.000	0.000	0.000
168	A	183	ILE	0	0.031	0.017	40.287	0.015	0.015	0.000	0.000	0.000	0.000
169	A	184	LYS	1	0.844	0.927	43.046	0.401	0.401	0.000	0.000	0.000	0.000
170	A	185	GLY	0	-0.009	-0.002	46.109	0.005	0.005	0.000	0.000	0.000	0.000
171	A	186	ARG	1	0.855	0.932	43.645	0.397	0.397	0.000	0.000	0.000	0.000
172	A	187	LYS	0	-0.011	-0.023	45.582	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	188	ASN	0	-0.014	0.006	44.897	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	189	LEU	0	0.008	0.011	38.266	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	190	VAL	0	-0.007	-0.002	36.922	0.003	0.003	0.000	0.000	0.000	0.000
176	A	191	MET	0	-0.045	-0.003	34.168	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	192	VAL	0	-0.002	0.000	29.837	0.003	0.003	0.000	0.000	0.000	0.000
178	A	193	TYR	0	0.051	0.025	28.971	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	194	SER	0	-0.013	-0.030	23.314	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	195	PHE	0	0.008	-0.007	23.401	0.016	0.016	0.000	0.000	0.000	0.000
181	A	196	SER	0	-0.045	-0.024	20.318	-0.105	-0.105	0.000	0.000	0.000	0.000
182	A	197	HIS	0	0.064	0.052	18.742	-0.168	-0.168	0.000	0.000	0.000	0.000
183	A	198	ALA	0	0.059	0.033	18.856	-0.151	-0.151	0.000	0.000	0.000	0.000
184	A	199	TYR	0	0.030	0.008	19.500	0.022	0.022	0.000	0.000	0.000	0.000
185	A	200	GLY	0	0.077	0.046	15.742	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	201	ILE	0	-0.036	-0.015	15.839	-0.216	-0.216	0.000	0.000	0.000	0.000
187	A	202	PRO	0	0.038	0.006	15.735	0.209	0.209	0.000	0.000	0.000	0.000
188	A	203	GLY	0	0.001	0.003	17.151	0.152	0.152	0.000	0.000	0.000	0.000
189	A	204	LEU	0	-0.002	0.003	18.297	0.129	0.129	0.000	0.000	0.000	0.000
190	A	205	ARG	1	0.851	0.934	21.116	1.637	1.637	0.000	0.000	0.000	0.000
191	A	206	ILE	0	0.046	0.026	23.761	0.106	0.106	0.000	0.000	0.000	0.000
192	A	207	GLY	0	0.005	-0.007	25.450	-0.090	-0.090	0.000	0.000	0.000	0.000
193	A	208	TYR	0	-0.037	-0.028	28.148	0.036	0.036	0.000	0.000	0.000	0.000
194	A	209	ILE	0	0.056	0.045	31.877	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	210	VAL	0	-0.036	-0.019	34.784	0.021	0.021	0.000	0.000	0.000	0.000
196	A	211	ALA	0	0.053	0.021	37.071	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	212	ASN	0	0.093	0.046	40.458	0.015	0.015	0.000	0.000	0.000	0.000
198	A	213	LYS	1	0.943	0.943	44.199	0.346	0.346	0.000	0.000	0.000	0.000
199	A	214	ASP	-1	-0.921	-0.942	45.628	-0.345	-0.345	0.000	0.000	0.000	0.000
200	A	215	PHE	0	0.039	0.017	39.727	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	216	MET	0	-0.042	-0.014	38.438	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	217	LYS	1	0.961	0.965	42.693	0.345	0.345	0.000	0.000	0.000	0.000
203	A	218	ARG	1	0.885	0.952	45.047	0.409	0.409	0.000	0.000	0.000	0.000
204	A	219	VAL	0	0.041	0.022	38.115	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	220	ALA	0	-0.033	-0.015	40.801	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	221	ALA	0	-0.040	-0.012	41.856	0.002	0.002	0.000	0.000	0.000	0.000
207	A	222	PHE	0	-0.005	0.001	40.127	0.010	0.010	0.000	0.000	0.000	0.000
208	A	223	SER	0	-0.007	0.000	38.160	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	224	THR	0	0.009	0.014	35.885	0.018	0.018	0.000	0.000	0.000	0.000
210	A	225	PRO	0	-0.017	-0.011	36.998	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	226	TRP	0	-0.017	-0.038	34.298	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	227	ALA	0	-0.001	0.026	32.811	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	228	VAL	0	-0.021	-0.004	28.874	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	229	ASN	0	0.013	0.001	24.806	0.055	0.055	0.000	0.000	0.000	0.000
215	A	230	ALA	0	0.054	0.013	28.425	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	231	LEU	0	0.090	0.037	22.804	0.019	0.019	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.006	0.014	24.664	-0.036	-0.036	0.000	0.000	0.000	0.000
218	A	233	ILE	0	-0.009	-0.015	25.568	0.018	0.018	0.000	0.000	0.000	0.000
219	A	234	GLU	-1	-0.857	-0.910	26.890	-0.665	-0.665	0.000	0.000	0.000	0.000
220	A	235	ALA	0	0.007	0.000	23.185	0.018	0.018	0.000	0.000	0.000	0.000
221	A	236	ALA	0	-0.002	0.002	25.092	0.011	0.011	0.000	0.000	0.000	0.000
222	A	237	LYS	1	0.879	0.929	27.414	0.651	0.651	0.000	0.000	0.000	0.000
223	A	238	PHE	0	0.025	0.018	23.920	0.046	0.046	0.000	0.000	0.000	0.000
224	A	239	ILE	0	0.007	0.005	22.351	0.037	0.037	0.000	0.000	0.000	0.000
225	A	240	LEU	0	-0.045	-0.028	26.282	0.048	0.048	0.000	0.000	0.000	0.000
226	A	241	ILE	0	-0.038	-0.012	29.922	0.049	0.049	0.000	0.000	0.000	0.000
227	A	242	HIS	1	0.823	0.915	26.609	0.709	0.709	0.000	0.000	0.000	0.000
228	A	243	PRO	0	0.044	0.020	26.729	-0.048	-0.048	0.000	0.000	0.000	0.000
229	A	244	ALA	0	0.003	0.004	26.916	-0.038	-0.038	0.000	0.000	0.000	0.000
230	A	245	GLN	0	0.000	-0.001	22.399	-0.057	-0.057	0.000	0.000	0.000	0.000
231	A	246	PHE	0	0.004	0.006	20.395	-0.068	-0.068	0.000	0.000	0.000	0.000
232	A	247	THR	0	-0.034	-0.017	23.194	-0.021	-0.021	0.000	0.000	0.000	0.000
233	A	248	LEU	0	0.032	0.026	19.695	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	249	PRO	0	-0.004	0.017	18.991	0.117	0.117	0.000	0.000	0.000	0.000
235	A	250	ILE	0	0.017	0.003	21.474	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	251	ARG	1	0.994	0.989	23.007	0.494	0.494	0.000	0.000	0.000	0.000
237	A	252	LYS	1	0.917	0.969	16.848	0.932	0.932	0.000	0.000	0.000	0.000
238	A	253	TRP	0	-0.009	-0.011	15.740	0.110	0.110	0.000	0.000	0.000	0.000
239	A	254	GLN	0	0.065	0.031	19.730	-0.062	-0.062	0.000	0.000	0.000	0.000
240	A	255	ARG	1	0.962	0.981	21.966	0.450	0.450	0.000	0.000	0.000	0.000
241	A	256	ASN	0	0.001	-0.016	16.918	0.167	0.167	0.000	0.000	0.000	0.000
242	A	257	THR	0	0.012	0.016	19.576	-0.091	-0.091	0.000	0.000	0.000	0.000
243	A	258	VAL	0	0.016	0.024	20.901	0.023	0.023	0.000	0.000	0.000	0.000
244	A	259	ASP	-1	-0.919	-0.945	21.079	-0.357	-0.357	0.000	0.000	0.000	0.000
245	A	260	PHE	0	-0.031	-0.020	15.411	0.059	0.059	0.000	0.000	0.000	0.000
246	A	261	ILE	0	0.045	0.018	20.138	0.031	0.031	0.000	0.000	0.000	0.000
247	A	262	THR	0	-0.061	-0.040	23.009	0.066	0.066	0.000	0.000	0.000	0.000
248	A	263	ALA	0	-0.049	-0.029	20.997	0.060	0.060	0.000	0.000	0.000	0.000
249	A	264	LEU	0	0.018	-0.001	18.647	0.042	0.042	0.000	0.000	0.000	0.000
250	A	265	ASN	0	0.041	0.014	22.439	0.006	0.006	0.000	0.000	0.000	0.000
251	A	266	ARG	1	0.893	0.956	25.312	0.131	0.131	0.000	0.000	0.000	0.000
252	A	267	LEU	0	-0.007	0.015	20.537	0.049	0.049	0.000	0.000	0.000	0.000
253	A	268	ASP	-1	-0.839	-0.916	25.104	-0.224	-0.224	0.000	0.000	0.000	0.000
254	A	269	GLY	0	-0.048	-0.043	26.859	0.019	0.019	0.000	0.000	0.000	0.000
255	A	270	VAL	0	-0.046	-0.013	22.594	-0.059	-0.059	0.000	0.000	0.000	0.000
256	A	271	GLU	-1	-0.906	-0.943	25.930	-0.435	-0.435	0.000	0.000	0.000	0.000
257	A	272	VAL	0	-0.054	-0.030	23.183	-0.081	-0.081	0.000	0.000	0.000	0.000
258	A	273	HIS	0	-0.028	-0.013	25.840	0.090	0.090	0.000	0.000	0.000	0.000
259	A	274	PRO	0	-0.008	-0.011	26.632	-0.053	-0.053	0.000	0.000	0.000	0.000
260	A	275	SER	0	0.004	-0.005	23.965	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	276	GLY	0	-0.005	0.002	26.941	0.045	0.045	0.000	0.000	0.000	0.000
262	A	277	THR	0	-0.086	-0.055	22.933	-0.041	-0.041	0.000	0.000	0.000	0.000
263	A	278	THR	0	-0.027	-0.023	19.106	0.049	0.049	0.000	0.000	0.000	0.000
264	A	279	PHE	0	-0.027	-0.008	18.731	-0.208	-0.208	0.000	0.000	0.000	0.000
265	A	280	PHE	0	0.020	0.015	18.795	0.141	0.141	0.000	0.000	0.000	0.000
266	A	281	LEU	0	0.047	0.018	21.202	-0.147	-0.147	0.000	0.000	0.000	0.000
267	A	282	LEU	0	-0.027	-0.009	20.478	0.065	0.065	0.000	0.000	0.000	0.000
268	A	283	ARG	1	0.904	0.956	24.006	0.501	0.501	0.000	0.000	0.000	0.000
269	A	284	LEU	0	0.000	0.001	22.113	0.026	0.026	0.000	0.000	0.000	0.000
270	A	285	LYS	1	0.877	0.942	26.182	0.273	0.273	0.000	0.000	0.000	0.000
271	A	286	LYS	1	0.884	0.915	27.709	0.326	0.326	0.000	0.000	0.000	0.000
272	A	287	GLY	0	0.093	0.071	24.875	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	288	THR	0	-0.023	-0.033	23.918	-0.057	-0.057	0.000	0.000	0.000	0.000
274	A	289	ALA	0	-0.012	-0.011	21.420	-0.050	-0.050	0.000	0.000	0.000	0.000
275	A	290	ALA	0	0.020	0.009	19.576	-0.151	-0.151	0.000	0.000	0.000	0.000
276	A	291	GLU	-1	-0.841	-0.907	18.782	-0.668	-0.668	0.000	0.000	0.000	0.000
277	A	292	LEU	0	0.033	0.029	17.612	-0.049	-0.049	0.000	0.000	0.000	0.000
278	A	293	LYS	1	0.902	0.942	14.814	2.090	2.090	0.000	0.000	0.000	0.000
279	A	294	LYS	1	0.798	0.883	13.965	0.611	0.611	0.000	0.000	0.000	0.000
280	A	295	TYR	0	0.063	0.032	13.735	-0.130	-0.130	0.000	0.000	0.000	0.000
281	A	296	MET	0	0.000	-0.004	12.748	0.158	0.158	0.000	0.000	0.000	0.000
282	A	297	LEU	0	-0.061	-0.017	8.121	-0.507	-0.507	0.000	0.000	0.000	0.000
283	A	298	GLU	-1	-0.869	-0.926	8.870	-1.338	-1.338	0.000	0.000	0.000	0.000
284	A	299	GLU	-1	-0.923	-0.947	10.213	0.480	0.480	0.000	0.000	0.000	0.000
285	A	300	TYR	0	-0.017	-0.021	9.055	0.660	0.660	0.000	0.000	0.000	0.000
287	A	302	MET	0	-0.059	-0.036	6.307	-3.145	-3.145	0.000	0.000	0.000	0.000
288	A	303	LEU	0	0.000	0.009	9.013	0.763	0.763	0.000	0.000	0.000	0.000
289	A	304	ILE	0	0.050	0.020	10.818	-0.114	-0.114	0.000	0.000	0.000	0.000
290	A	305	ARG	1	0.780	0.864	14.404	1.638	1.638	0.000	0.000	0.000	0.000
291	A	306	ASP	-1	-0.814	-0.901	17.419	-1.103	-1.103	0.000	0.000	0.000	0.000
292	A	307	ALA	0	-0.020	-0.014	20.051	-0.083	-0.083	0.000	0.000	0.000	0.000
293	A	308	SER	0	0.085	0.040	23.183	0.090	0.090	0.000	0.000	0.000	0.000
294	A	309	ASN	0	-0.032	-0.002	23.405	0.018	0.018	0.000	0.000	0.000	0.000
295	A	310	PHE	0	-0.039	-0.014	22.386	-0.033	-0.033	0.000	0.000	0.000	0.000
296	A	311	ARG	1	0.848	0.920	27.631	0.711	0.711	0.000	0.000	0.000	0.000
297	A	312	GLY	0	0.051	0.015	31.465	0.000	0.000	0.000	0.000	0.000	0.000
298	A	313	LEU	0	-0.076	-0.015	26.216	0.009	0.009	0.000	0.000	0.000	0.000
299	A	314	ASP	-1	-0.762	-0.849	29.454	-0.621	-0.621	0.000	0.000	0.000	0.000
300	A	315	GLU	-1	-0.903	-0.969	26.237	-0.728	-0.728	0.000	0.000	0.000	0.000
301	A	316	SER	0	-0.070	-0.050	25.585	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	317	TYR	0	0.036	0.024	25.066	0.003	0.003	0.000	0.000	0.000	0.000
303	A	318	VAL	0	0.008	-0.002	19.370	-0.098	-0.098	0.000	0.000	0.000	0.000
304	A	319	ARG	1	0.826	0.919	17.716	1.981	1.981	0.000	0.000	0.000	0.000
305	A	320	ILE	0	-0.022	-0.006	15.604	-0.275	-0.275	0.000	0.000	0.000	0.000
306	A	321	THR	0	-0.039	-0.043	14.390	0.319	0.319	0.000	0.000	0.000	0.000
307	A	322	THR	0	0.017	-0.010	14.562	-0.175	-0.175	0.000	0.000	0.000	0.000
308	A	323	GLN	0	0.031	0.032	10.101	0.225	0.225	0.000	0.000	0.000	0.000
309	A	324	ARG	1	0.840	0.881	9.243	2.962	2.962	0.000	0.000	0.000	0.000
310	A	325	PRO	0	0.010	-0.004	12.685	0.039	0.039	0.000	0.000	0.000	0.000
311	A	326	ALA	0	0.023	0.012	12.096	0.050	0.050	0.000	0.000	0.000	0.000
312	A	327	GLN	0	0.031	0.015	6.493	0.589	0.589	0.000	0.000	0.000	0.000
313	A	328	ASN	0	0.026	0.010	10.903	-0.306	-0.306	0.000	0.000	0.000	0.000
314	A	329	GLN	0	0.037	0.013	14.287	-0.024	-0.024	0.000	0.000	0.000	0.000
315	A	330	LEU	0	-0.043	-0.023	8.832	0.183	0.183	0.000	0.000	0.000	0.000
316	A	331	PHE	0	0.050	0.011	12.603	0.073	0.073	0.000	0.000	0.000	0.000
317	A	332	ILE	0	-0.026	-0.005	13.606	0.049	0.049	0.000	0.000	0.000	0.000
318	A	333	LYS	1	1.010	1.003	15.231	-0.755	-0.755	0.000	0.000	0.000	0.000
319	A	334	ALA	0	-0.005	0.028	12.568	0.066	0.066	0.000	0.000	0.000	0.000
320	A	335	LEU	0	0.007	-0.009	14.638	-0.031	-0.031	0.000	0.000	0.000	0.000
321	A	336	GLU	-1	-0.959	-0.992	17.785	0.119	0.119	0.000	0.000	0.000	0.000
322	A	337	THR	0	-0.013	-0.022	16.639	0.093	0.093	0.000	0.000	0.000	0.000
323	A	338	PHE	0	-0.030	-0.019	17.857	-0.023	-0.023	0.000	0.000	0.000	0.000
324	A	339	LEU	0	-0.036	-0.021	19.445	0.001	0.001	0.000	0.000	0.000	0.000
325	A	340	GLU	-1	-1.009	-0.991	21.158	0.279	0.279	0.000	0.000	0.000	0.000
326	A	341	LYS	0	-0.044	-0.001	19.491	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:GLU)