FMO DATABASE

FMODB ID: 6RL7Z

Calculation Name: 2IY5-A-Xray549

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-[phenylalaninol-phosphate] | magnesium ion

Ligand 3-letter code: FYA | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IY5

Chain ID: A

ChEMBL ID:

UniProt ID: P27001

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	336
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-4320125.001012
FMO2-HF: Nuclear repulsion	4189514.331759
FMO2-HF: Total energy	-130610.669253
FMO2-MP2: Total energy	-130996.838886

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:15:LEU)

Summations of interaction energy for fragment #1(A:15: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.
-28.809	-21.785	11.134	-8.776	-9.38	-0.088

Interaction energy analysis for fragmet #1(A:15:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.906

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	17	GLU	-1	-0.762	-0.867	1.834	-107.446	-101.404	7.678	-7.695	-6.025	-0.099
4	A	18	LEU	0	0.034	0.016	4.252	9.651	9.968	-0.001	-0.029	-0.286	0.000
5	A	19	LYS	1	0.881	0.926	2.002	50.418	50.724	3.455	-0.937	-2.824	0.012
58	A	72	LEU	0	-0.054	-0.031	3.575	-4.521	-4.162	0.002	-0.115	-0.245	-0.001
6	A	20	ALA	0	0.100	0.065	6.037	4.780	4.780	0.000	0.000	0.000	0.000
7	A	21	LEU	0	0.044	0.022	8.681	4.279	4.279	0.000	0.000	0.000	0.000
8	A	22	LYS	1	0.888	0.946	7.579	30.921	30.921	0.000	0.000	0.000	0.000
9	A	23	ALA	0	0.074	0.050	11.021	2.012	2.012	0.000	0.000	0.000	0.000
10	A	24	ARG	1	0.906	0.939	13.959	17.939	17.939	0.000	0.000	0.000	0.000
11	A	25	TYR	0	-0.030	-0.011	11.129	1.224	1.224	0.000	0.000	0.000	0.000
12	A	26	LEU	0	-0.015	-0.005	13.824	0.822	0.822	0.000	0.000	0.000	0.000
13	A	27	GLY	0	0.086	0.038	15.420	1.061	1.061	0.000	0.000	0.000	0.000
14	A	28	LYS	1	0.938	0.961	18.012	15.809	15.809	0.000	0.000	0.000	0.000
15	A	29	LYS	1	0.956	0.984	16.667	16.735	16.735	0.000	0.000	0.000	0.000
16	A	30	GLY	0	0.051	0.040	19.441	0.600	0.600	0.000	0.000	0.000	0.000
17	A	31	LEU	0	0.057	0.025	21.177	0.487	0.487	0.000	0.000	0.000	0.000
18	A	32	LEU	0	-0.060	-0.021	22.446	0.578	0.578	0.000	0.000	0.000	0.000
19	A	33	THR	0	-0.066	-0.043	23.923	0.537	0.537	0.000	0.000	0.000	0.000
20	A	34	GLN	0	-0.002	-0.016	26.559	0.756	0.756	0.000	0.000	0.000	0.000
21	A	35	GLU	-1	-0.813	-0.914	25.400	-11.655	-11.655	0.000	0.000	0.000	0.000
22	A	36	MET	0	0.008	0.017	24.502	0.162	0.162	0.000	0.000	0.000	0.000
23	A	37	LYS	1	0.842	0.929	27.608	10.777	10.777	0.000	0.000	0.000	0.000
24	A	38	GLY	0	0.060	0.038	31.824	0.152	0.152	0.000	0.000	0.000	0.000
25	A	39	LEU	0	0.021	0.000	30.619	0.175	0.175	0.000	0.000	0.000	0.000
26	A	40	SER	0	-0.009	-0.006	34.675	0.020	0.020	0.000	0.000	0.000	0.000
27	A	41	ALA	0	0.015	0.016	37.471	0.216	0.216	0.000	0.000	0.000	0.000
28	A	42	LEU	0	-0.023	-0.009	30.925	0.030	0.030	0.000	0.000	0.000	0.000
29	A	43	PRO	0	0.005	-0.010	35.459	-0.070	-0.070	0.000	0.000	0.000	0.000
30	A	44	LEU	0	0.023	0.031	37.079	0.107	0.107	0.000	0.000	0.000	0.000
31	A	45	GLU	-1	-0.974	-0.973	35.318	-7.894	-7.894	0.000	0.000	0.000	0.000
32	A	46	GLU	-1	-0.755	-0.883	34.871	-8.288	-8.288	0.000	0.000	0.000	0.000
33	A	47	ARG	1	0.786	0.878	34.489	7.674	7.674	0.000	0.000	0.000	0.000
34	A	48	ARG	1	0.971	0.977	33.438	7.975	7.975	0.000	0.000	0.000	0.000
35	A	49	LYS	1	0.931	0.968	31.048	8.861	8.861	0.000	0.000	0.000	0.000
36	A	50	ARG	1	0.929	0.967	29.613	9.384	9.384	0.000	0.000	0.000	0.000
37	A	51	GLY	0	0.064	0.044	28.810	-0.348	-0.348	0.000	0.000	0.000	0.000
38	A	52	GLN	0	-0.039	-0.026	26.873	0.076	0.076	0.000	0.000	0.000	0.000
39	A	53	GLU	-1	-0.859	-0.932	22.451	-13.661	-13.661	0.000	0.000	0.000	0.000
40	A	54	LEU	0	-0.037	-0.016	24.308	-0.392	-0.392	0.000	0.000	0.000	0.000
41	A	55	ASN	0	-0.025	-0.025	25.180	-0.243	-0.243	0.000	0.000	0.000	0.000
42	A	56	ALA	0	0.001	0.005	21.049	-0.444	-0.444	0.000	0.000	0.000	0.000
43	A	57	ILE	0	0.005	0.000	20.005	-0.813	-0.813	0.000	0.000	0.000	0.000
44	A	58	LYS	1	0.842	0.928	19.947	13.117	13.117	0.000	0.000	0.000	0.000
45	A	59	ALA	0	0.068	0.014	20.038	-0.556	-0.556	0.000	0.000	0.000	0.000
46	A	60	ALA	0	-0.043	-0.020	15.978	-0.720	-0.720	0.000	0.000	0.000	0.000
47	A	61	LEU	0	-0.058	-0.033	15.417	-1.109	-1.109	0.000	0.000	0.000	0.000
48	A	62	GLU	-1	-0.844	-0.913	15.953	-14.925	-14.925	0.000	0.000	0.000	0.000
49	A	63	ALA	0	0.043	0.020	15.557	-0.936	-0.936	0.000	0.000	0.000	0.000
50	A	64	ALA	0	-0.112	-0.072	11.443	-1.315	-1.315	0.000	0.000	0.000	0.000
51	A	65	LEU	0	-0.028	-0.009	11.116	-2.069	-2.069	0.000	0.000	0.000	0.000
52	A	66	GLU	-1	-0.816	-0.904	11.461	-19.336	-19.336	0.000	0.000	0.000	0.000
53	A	67	ALA	0	0.006	0.006	11.395	-0.784	-0.784	0.000	0.000	0.000	0.000
54	A	68	ARG	1	0.718	0.872	6.493	25.011	25.011	0.000	0.000	0.000	0.000
55	A	69	GLU	-1	-0.807	-0.899	7.651	-26.237	-26.237	0.000	0.000	0.000	0.000
56	A	70	LYS	1	0.911	0.949	9.673	18.254	18.254	0.000	0.000	0.000	0.000
57	A	71	ALA	0	-0.077	-0.027	7.104	0.596	0.596	0.000	0.000	0.000	0.000
59	A	73	GLU	-1	-0.855	-0.934	7.440	-21.156	-21.156	0.000	0.000	0.000	0.000
60	A	74	GLU	-1	-0.896	-0.945	10.868	-18.827	-18.827	0.000	0.000	0.000	0.000
61	A	75	ALA	0	-0.067	-0.033	7.402	-0.050	-0.050	0.000	0.000	0.000	0.000
62	A	76	ALA	0	-0.033	-0.022	7.291	0.700	0.700	0.000	0.000	0.000	0.000
63	A	77	LEU	0	0.017	0.004	9.085	1.842	1.842	0.000	0.000	0.000	0.000
64	A	78	LYS	1	0.827	0.907	12.009	21.957	21.957	0.000	0.000	0.000	0.000
65	A	79	GLU	-1	-0.904	-0.950	10.978	-22.706	-22.706	0.000	0.000	0.000	0.000
66	A	80	ALA	0	0.024	0.013	12.859	1.754	1.754	0.000	0.000	0.000	0.000
67	A	81	LEU	0	0.009	0.002	14.841	1.495	1.495	0.000	0.000	0.000	0.000
68	A	82	GLU	-1	-0.868	-0.911	16.049	-17.643	-17.643	0.000	0.000	0.000	0.000
69	A	83	ARG	1	0.891	0.958	15.433	18.856	18.856	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.940	-0.976	16.434	-17.626	-17.626	0.000	0.000	0.000	0.000
71	A	85	ARG	1	0.797	0.898	19.553	14.974	14.974	0.000	0.000	0.000	0.000
72	A	86	VAL	0	0.017	-0.002	23.120	0.071	0.071	0.000	0.000	0.000	0.000
73	A	87	ASP	-1	-0.834	-0.890	26.141	-9.683	-9.683	0.000	0.000	0.000	0.000
74	A	88	VAL	0	-0.022	-0.029	28.344	0.128	0.128	0.000	0.000	0.000	0.000
75	A	89	SER	0	-0.104	-0.056	30.525	0.278	0.278	0.000	0.000	0.000	0.000
76	A	90	LEU	0	0.008	0.013	30.587	0.326	0.326	0.000	0.000	0.000	0.000
77	A	91	PRO	0	-0.041	-0.030	33.425	-0.073	-0.073	0.000	0.000	0.000	0.000
78	A	92	GLY	0	0.044	0.031	32.385	-0.260	-0.260	0.000	0.000	0.000	0.000
79	A	93	ALA	0	-0.023	-0.017	31.829	0.202	0.202	0.000	0.000	0.000	0.000
80	A	94	SER	0	0.008	0.003	33.753	0.105	0.105	0.000	0.000	0.000	0.000
81	A	95	LEU	0	-0.015	-0.006	34.133	0.096	0.096	0.000	0.000	0.000	0.000
82	A	96	PHE	0	-0.005	-0.003	38.223	0.161	0.161	0.000	0.000	0.000	0.000
83	A	97	SER	0	0.033	0.025	41.995	0.029	0.029	0.000	0.000	0.000	0.000
84	A	98	GLY	0	0.001	-0.004	44.124	0.139	0.139	0.000	0.000	0.000	0.000
85	A	99	GLY	0	0.030	-0.003	47.062	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	100	LEU	0	-0.024	0.004	50.398	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	101	HIS	0	0.029	0.013	53.831	0.004	0.004	0.000	0.000	0.000	0.000
88	A	102	PRO	0	0.027	-0.003	57.265	0.023	0.023	0.000	0.000	0.000	0.000
89	A	103	ILE	0	0.033	0.023	59.709	0.036	0.036	0.000	0.000	0.000	0.000
90	A	104	THR	0	0.020	0.009	56.851	0.022	0.022	0.000	0.000	0.000	0.000
91	A	105	LEU	0	-0.058	-0.013	54.612	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	106	MET	0	0.000	0.025	58.511	0.037	0.037	0.000	0.000	0.000	0.000
93	A	107	GLU	-1	-0.923	-0.974	62.002	-5.119	-5.119	0.000	0.000	0.000	0.000
94	A	108	ARG	1	0.961	0.986	52.990	5.980	5.980	0.000	0.000	0.000	0.000
95	A	109	GLU	-1	-0.803	-0.894	60.273	-5.230	-5.230	0.000	0.000	0.000	0.000
96	A	110	LEU	0	-0.009	-0.014	61.655	0.070	0.070	0.000	0.000	0.000	0.000
97	A	111	VAL	0	-0.005	-0.007	62.443	0.072	0.072	0.000	0.000	0.000	0.000
98	A	112	GLU	-1	-0.893	-0.954	57.881	-5.533	-5.533	0.000	0.000	0.000	0.000
99	A	113	ILE	0	-0.004	0.008	62.280	0.041	0.041	0.000	0.000	0.000	0.000
100	A	114	PHE	0	0.013	-0.009	65.365	0.067	0.067	0.000	0.000	0.000	0.000
101	A	115	ARG	1	0.885	0.950	60.068	5.396	5.396	0.000	0.000	0.000	0.000
102	A	116	ALA	0	-0.018	0.006	64.157	0.014	0.014	0.000	0.000	0.000	0.000
103	A	117	LEU	0	-0.027	-0.001	65.565	0.062	0.062	0.000	0.000	0.000	0.000
104	A	118	GLY	0	-0.032	-0.016	67.594	0.080	0.080	0.000	0.000	0.000	0.000
105	A	119	TYR	0	-0.056	-0.047	68.157	0.088	0.088	0.000	0.000	0.000	0.000
106	A	120	GLN	0	-0.014	-0.009	65.325	-0.123	-0.123	0.000	0.000	0.000	0.000
107	A	121	ALA	0	0.024	0.011	63.573	0.065	0.065	0.000	0.000	0.000	0.000
108	A	122	VAL	0	-0.056	-0.025	64.943	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	123	GLU	-1	-0.882	-0.942	62.726	-5.166	-5.166	0.000	0.000	0.000	0.000
110	A	124	GLY	0	0.020	-0.016	67.148	0.051	0.051	0.000	0.000	0.000	0.000
111	A	125	PRO	0	-0.008	0.014	68.934	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	126	GLU	-1	-0.887	-0.962	66.410	-4.864	-4.864	0.000	0.000	0.000	0.000
113	A	127	VAL	0	-0.028	-0.007	70.797	0.058	0.058	0.000	0.000	0.000	0.000
114	A	128	GLU	-1	-0.795	-0.907	73.362	-4.330	-4.330	0.000	0.000	0.000	0.000
115	A	129	SER	0	0.010	-0.006	76.427	0.043	0.043	0.000	0.000	0.000	0.000
116	A	130	GLU	-1	-0.819	-0.916	79.939	-3.795	-3.795	0.000	0.000	0.000	0.000
117	A	131	PHE	0	0.019	0.017	82.226	0.029	0.029	0.000	0.000	0.000	0.000
118	A	132	PHE	0	0.014	-0.005	78.153	0.019	0.019	0.000	0.000	0.000	0.000
119	A	133	ASN	0	-0.020	-0.024	78.883	-0.067	-0.067	0.000	0.000	0.000	0.000
120	A	134	PHE	0	0.018	-0.010	80.653	0.002	0.002	0.000	0.000	0.000	0.000
121	A	135	ASP	-1	-0.848	-0.922	84.456	-3.733	-3.733	0.000	0.000	0.000	0.000
122	A	136	ALA	0	-0.022	-0.014	83.258	0.039	0.039	0.000	0.000	0.000	0.000
123	A	137	LEU	0	-0.049	-0.023	80.165	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	138	ASN	0	-0.032	-0.024	84.728	0.056	0.056	0.000	0.000	0.000	0.000
125	A	139	ILE	0	-0.014	-0.011	84.263	0.039	0.039	0.000	0.000	0.000	0.000
126	A	140	PRO	0	0.018	0.008	88.368	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	141	GLU	-1	-0.841	-0.914	90.638	-3.501	-3.501	0.000	0.000	0.000	0.000
128	A	142	HIS	0	-0.075	-0.056	91.935	0.024	0.024	0.000	0.000	0.000	0.000
129	A	143	HIS	0	-0.016	0.013	90.860	0.036	0.036	0.000	0.000	0.000	0.000
130	A	144	PRO	0	0.063	0.018	91.325	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	145	ALA	0	-0.027	-0.001	89.385	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	146	ARG	1	0.742	0.843	86.541	3.699	3.699	0.000	0.000	0.000	0.000
133	A	147	ASP	-1	-0.870	-0.930	86.261	-3.701	-3.701	0.000	0.000	0.000	0.000
134	A	148	MET	0	-0.085	-0.026	82.527	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	149	TRP	0	-0.087	-0.056	80.111	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	150	ASP	-1	-0.847	-0.906	81.558	-3.909	-3.909	0.000	0.000	0.000	0.000
137	A	151	THR	0	-0.008	-0.012	80.551	-0.085	-0.085	0.000	0.000	0.000	0.000
138	A	152	PHE	0	-0.003	0.003	75.642	0.034	0.034	0.000	0.000	0.000	0.000
139	A	153	TRP	0	-0.021	-0.012	78.601	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	154	LEU	0	-0.021	-0.010	74.883	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	155	THR	0	-0.042	-0.024	78.163	0.055	0.055	0.000	0.000	0.000	0.000
142	A	156	GLY	0	0.044	0.005	76.400	-0.059	-0.059	0.000	0.000	0.000	0.000
143	A	157	GLU	-1	-0.951	-0.950	77.311	-4.054	-4.054	0.000	0.000	0.000	0.000
144	A	158	GLY	0	-0.025	-0.021	75.681	-0.050	-0.050	0.000	0.000	0.000	0.000
145	A	159	PHE	0	-0.040	-0.020	70.604	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	160	ARG	1	0.899	0.941	72.750	4.432	4.432	0.000	0.000	0.000	0.000
147	A	161	LEU	0	-0.014	0.009	72.942	-0.066	-0.066	0.000	0.000	0.000	0.000
148	A	162	GLU	-1	-0.892	-0.928	69.482	-4.620	-4.620	0.000	0.000	0.000	0.000
149	A	163	GLY	0	0.000	-0.006	74.036	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	164	PRO	0	-0.100	-0.058	73.840	-0.060	-0.060	0.000	0.000	0.000	0.000
151	A	165	LEU	0	-0.064	-0.030	73.372	-0.056	-0.056	0.000	0.000	0.000	0.000
152	A	166	GLY	0	0.004	0.016	72.946	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	167	GLU	-1	-0.760	-0.860	73.555	-4.217	-4.217	0.000	0.000	0.000	0.000
154	A	168	GLU	-1	-0.844	-0.925	75.224	-4.379	-4.379	0.000	0.000	0.000	0.000
155	A	169	VAL	0	-0.069	-0.028	77.127	0.067	0.067	0.000	0.000	0.000	0.000
156	A	170	GLU	-1	-0.884	-0.936	79.618	-3.997	-3.997	0.000	0.000	0.000	0.000
157	A	171	GLY	0	-0.016	0.000	82.454	0.006	0.006	0.000	0.000	0.000	0.000
158	A	172	ARG	1	0.907	0.958	82.754	3.710	3.710	0.000	0.000	0.000	0.000
159	A	173	LEU	0	0.059	0.033	76.712	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	174	LEU	0	-0.026	-0.012	78.012	0.043	0.043	0.000	0.000	0.000	0.000
161	A	175	LEU	0	0.022	0.019	72.318	-0.055	-0.055	0.000	0.000	0.000	0.000
162	A	176	ARG	1	0.793	0.903	68.707	4.705	4.705	0.000	0.000	0.000	0.000
163	A	177	THR	0	0.066	0.039	75.197	-0.046	-0.046	0.000	0.000	0.000	0.000
164	A	178	HIS	1	0.846	0.916	75.866	4.153	4.153	0.000	0.000	0.000	0.000
165	A	179	THR	0	0.092	0.039	70.910	0.030	0.030	0.000	0.000	0.000	0.000
166	A	180	SER	0	-0.048	-0.047	74.248	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	181	PRO	0	0.004	0.014	76.148	0.026	0.026	0.000	0.000	0.000	0.000
168	A	182	MET	0	-0.014	0.007	70.687	0.024	0.024	0.000	0.000	0.000	0.000
169	A	183	GLN	0	-0.078	-0.041	74.790	0.028	0.028	0.000	0.000	0.000	0.000
170	A	184	VAL	0	0.035	0.007	77.423	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	185	ARG	1	0.842	0.889	73.510	4.399	4.399	0.000	0.000	0.000	0.000
172	A	186	TYR	0	0.009	0.011	70.500	-0.048	-0.048	0.000	0.000	0.000	0.000
173	A	187	MET	0	-0.015	0.005	74.788	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	188	VAL	0	0.008	-0.009	77.959	0.029	0.029	0.000	0.000	0.000	0.000
175	A	189	ALA	0	0.013	0.021	73.871	0.010	0.010	0.000	0.000	0.000	0.000
176	A	190	HIS	1	0.814	0.913	70.489	4.478	4.478	0.000	0.000	0.000	0.000
177	A	191	THR	0	0.026	0.024	75.759	0.083	0.083	0.000	0.000	0.000	0.000
178	A	192	PRO	0	-0.017	0.024	76.738	-0.067	-0.067	0.000	0.000	0.000	0.000
179	A	193	PRO	0	0.021	-0.015	77.288	0.016	0.016	0.000	0.000	0.000	0.000
180	A	194	PHE	0	-0.021	-0.021	73.498	-0.065	-0.065	0.000	0.000	0.000	0.000
181	A	195	ARG	1	0.906	0.952	71.510	4.580	4.580	0.000	0.000	0.000	0.000
182	A	196	ILE	0	-0.017	0.007	70.500	-0.071	-0.071	0.000	0.000	0.000	0.000
183	A	197	VAL	0	0.003	-0.007	67.021	0.059	0.059	0.000	0.000	0.000	0.000
184	A	198	VAL	0	-0.003	-0.005	68.473	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	199	PRO	0	0.025	0.018	64.897	0.075	0.075	0.000	0.000	0.000	0.000
186	A	200	GLY	0	0.058	0.028	67.098	0.014	0.014	0.000	0.000	0.000	0.000
187	A	201	ARG	1	0.874	0.956	62.947	5.092	5.092	0.000	0.000	0.000	0.000
188	A	202	VAL	0	-0.050	-0.013	68.710	0.044	0.044	0.000	0.000	0.000	0.000
189	A	203	PHE	0	0.017	-0.006	69.067	-0.045	-0.045	0.000	0.000	0.000	0.000
190	A	204	ARG	1	0.877	0.937	74.271	4.243	4.243	0.000	0.000	0.000	0.000
191	A	205	PHE	0	-0.032	-0.007	76.949	-0.049	-0.049	0.000	0.000	0.000	0.000
192	A	206	GLU	-1	-0.842	-0.936	77.665	-4.133	-4.133	0.000	0.000	0.000	0.000
193	A	207	GLN	0	-0.028	-0.016	77.281	-0.033	-0.033	0.000	0.000	0.000	0.000
194	A	208	THR	0	-0.026	-0.007	73.095	0.009	0.009	0.000	0.000	0.000	0.000
195	A	209	ASP	-1	-0.843	-0.903	75.037	-4.244	-4.244	0.000	0.000	0.000	0.000
196	A	210	ALA	0	0.037	0.019	72.405	-0.055	-0.055	0.000	0.000	0.000	0.000
197	A	211	THR	0	-0.031	-0.023	72.109	-0.044	-0.044	0.000	0.000	0.000	0.000
198	A	212	HIS	1	0.838	0.904	74.220	4.219	4.219	0.000	0.000	0.000	0.000
199	A	213	GLU	-1	-0.778	-0.912	69.702	-4.693	-4.693	0.000	0.000	0.000	0.000
200	A	214	ALA	0	0.029	0.025	73.012	0.056	0.056	0.000	0.000	0.000	0.000
201	A	215	VAL	0	-0.034	-0.023	68.352	0.018	0.018	0.000	0.000	0.000	0.000
202	A	216	PHE	0	-0.070	-0.018	69.110	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	217	HIS	0	0.013	-0.024	65.174	-0.039	-0.039	0.000	0.000	0.000	0.000
204	A	218	GLN	0	0.002	-0.003	69.067	0.061	0.061	0.000	0.000	0.000	0.000
205	A	219	LEU	0	0.016	0.002	67.224	-0.068	-0.068	0.000	0.000	0.000	0.000
206	A	220	GLU	-1	-0.785	-0.852	70.611	-4.200	-4.200	0.000	0.000	0.000	0.000
207	A	221	GLY	0	0.016	0.002	71.701	-0.092	-0.092	0.000	0.000	0.000	0.000
208	A	222	LEU	0	-0.051	-0.012	73.716	0.077	0.077	0.000	0.000	0.000	0.000
209	A	223	VAL	0	-0.014	-0.004	75.027	-0.065	-0.065	0.000	0.000	0.000	0.000
210	A	224	VAL	0	0.018	0.007	77.258	0.073	0.073	0.000	0.000	0.000	0.000
211	A	225	GLY	0	0.029	-0.001	78.951	-0.061	-0.061	0.000	0.000	0.000	0.000
212	A	226	GLU	-1	-0.910	-0.941	81.534	-3.818	-3.818	0.000	0.000	0.000	0.000
213	A	227	GLY	0	-0.004	-0.003	83.545	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	228	ILE	0	-0.050	0.003	79.628	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	229	ALA	0	0.041	0.012	83.127	0.058	0.058	0.000	0.000	0.000	0.000
216	A	230	MET	0	0.059	0.012	82.961	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	231	ALA	0	-0.044	-0.022	83.059	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	232	HIS	0	0.046	0.027	79.091	-0.040	-0.040	0.000	0.000	0.000	0.000
219	A	233	LEU	0	0.003	0.033	78.337	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	234	LYS	1	0.929	0.949	78.419	3.832	3.832	0.000	0.000	0.000	0.000
221	A	235	GLY	0	0.014	0.016	77.850	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	236	ALA	0	0.025	0.013	74.297	-0.052	-0.052	0.000	0.000	0.000	0.000
223	A	237	ILE	0	0.002	-0.005	73.617	-0.057	-0.057	0.000	0.000	0.000	0.000
224	A	238	TYR	0	-0.066	-0.030	74.673	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	239	GLU	-1	-0.885	-0.949	70.814	-4.609	-4.609	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.022	-0.002	69.018	-0.069	-0.069	0.000	0.000	0.000	0.000
227	A	241	ALA	0	-0.028	-0.022	70.089	-0.050	-0.050	0.000	0.000	0.000	0.000
228	A	242	GLN	0	-0.058	-0.034	70.514	-0.080	-0.080	0.000	0.000	0.000	0.000
229	A	243	ALA	0	-0.008	-0.011	66.084	-0.058	-0.058	0.000	0.000	0.000	0.000
230	A	244	LEU	0	-0.055	-0.011	65.345	-0.087	-0.087	0.000	0.000	0.000	0.000
231	A	245	PHE	0	-0.045	-0.034	66.919	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	246	GLY	0	0.063	0.043	68.084	0.030	0.030	0.000	0.000	0.000	0.000
233	A	247	PRO	0	0.015	-0.013	68.313	0.067	0.067	0.000	0.000	0.000	0.000
234	A	248	ASP	-1	-0.911	-0.937	71.535	-4.403	-4.403	0.000	0.000	0.000	0.000
235	A	249	SER	0	-0.061	-0.032	72.224	0.079	0.079	0.000	0.000	0.000	0.000
236	A	250	LYS	1	0.940	0.956	74.171	4.125	4.125	0.000	0.000	0.000	0.000
237	A	251	VAL	0	0.024	0.017	76.774	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	252	ARG	1	0.818	0.908	79.060	4.005	4.005	0.000	0.000	0.000	0.000
239	A	253	PHE	0	0.027	0.006	79.594	-0.031	-0.031	0.000	0.000	0.000	0.000
240	A	254	GLN	0	-0.038	-0.029	83.957	0.070	0.070	0.000	0.000	0.000	0.000
241	A	255	PRO	0	0.007	0.004	86.471	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	256	VAL	0	-0.031	-0.010	84.796	0.010	0.010	0.000	0.000	0.000	0.000
243	A	257	TYR	0	0.007	0.004	88.124	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	258	PHE	0	0.042	0.019	82.566	-0.039	-0.039	0.000	0.000	0.000	0.000
245	A	259	PRO	0	-0.002	0.017	86.544	0.009	0.009	0.000	0.000	0.000	0.000
246	A	260	PHE	0	0.049	0.023	81.275	0.030	0.030	0.000	0.000	0.000	0.000
247	A	261	VAL	0	-0.083	-0.034	82.999	-0.029	-0.029	0.000	0.000	0.000	0.000
248	A	262	GLU	-1	-0.905	-0.956	86.228	-3.539	-3.539	0.000	0.000	0.000	0.000
249	A	263	PRO	0	-0.037	-0.011	88.827	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	264	GLY	0	0.037	0.032	86.183	-0.054	-0.054	0.000	0.000	0.000	0.000
251	A	265	ALA	0	-0.034	-0.033	84.186	0.042	0.042	0.000	0.000	0.000	0.000
252	A	266	GLN	0	0.047	0.038	82.307	-0.037	-0.037	0.000	0.000	0.000	0.000
253	A	267	PHE	0	-0.012	-0.021	75.146	0.029	0.029	0.000	0.000	0.000	0.000
254	A	268	ALA	0	0.051	0.031	78.066	-0.041	-0.041	0.000	0.000	0.000	0.000
255	A	269	VAL	0	0.013	0.004	73.007	0.024	0.024	0.000	0.000	0.000	0.000
256	A	270	TRP	0	-0.026	-0.008	75.946	0.033	0.033	0.000	0.000	0.000	0.000
257	A	271	TRP	0	0.095	0.058	68.801	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	272	PRO	0	0.018	-0.004	71.329	0.034	0.034	0.000	0.000	0.000	0.000
259	A	273	GLU	-1	-0.933	-0.972	66.103	-4.870	-4.870	0.000	0.000	0.000	0.000
260	A	274	GLY	0	0.002	0.010	70.388	-0.033	-0.033	0.000	0.000	0.000	0.000
261	A	275	GLY	0	-0.050	-0.007	72.641	0.053	0.053	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.859	0.919	74.020	4.440	4.440	0.000	0.000	0.000	0.000
263	A	277	TRP	0	-0.023	-0.010	76.422	-0.029	-0.029	0.000	0.000	0.000	0.000
264	A	278	LEU	0	-0.013	-0.002	72.569	0.016	0.016	0.000	0.000	0.000	0.000
265	A	279	GLU	-1	-0.834	-0.915	76.697	-4.024	-4.024	0.000	0.000	0.000	0.000
266	A	280	LEU	0	-0.040	-0.016	72.679	-0.046	-0.046	0.000	0.000	0.000	0.000
267	A	281	GLY	0	0.010	-0.008	75.445	-0.050	-0.050	0.000	0.000	0.000	0.000
268	A	282	GLY	0	-0.012	0.013	77.706	0.062	0.062	0.000	0.000	0.000	0.000
269	A	283	ALA	0	-0.004	-0.024	79.105	-0.067	-0.067	0.000	0.000	0.000	0.000
270	A	284	GLY	0	0.033	0.015	81.175	0.060	0.060	0.000	0.000	0.000	0.000
271	A	285	MET	0	-0.030	0.000	82.847	-0.068	-0.068	0.000	0.000	0.000	0.000
272	A	286	VAL	0	0.017	0.002	81.806	0.022	0.022	0.000	0.000	0.000	0.000
273	A	287	HIS	0	0.052	0.034	84.820	0.029	0.029	0.000	0.000	0.000	0.000
274	A	288	PRO	0	0.041	0.008	87.580	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	289	LYS	1	0.916	0.937	89.375	3.532	3.532	0.000	0.000	0.000	0.000
276	A	290	VAL	0	0.013	0.021	83.018	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.029	0.009	82.708	-0.036	-0.036	0.000	0.000	0.000	0.000
278	A	292	GLN	0	-0.041	-0.026	86.230	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	293	ALA	0	0.012	0.015	86.081	0.008	0.008	0.000	0.000	0.000	0.000
280	A	294	VAL	0	0.001	0.003	81.643	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	295	ASP	-1	-0.739	-0.891	84.133	-3.848	-3.848	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.019	-0.003	86.295	0.009	0.009	0.000	0.000	0.000	0.000
283	A	297	TYR	0	-0.080	-0.073	80.193	0.033	0.033	0.000	0.000	0.000	0.000
284	A	298	ARG	1	0.841	0.921	79.158	4.030	4.030	0.000	0.000	0.000	0.000
285	A	299	GLU	-1	-0.922	-0.954	84.060	-3.611	-3.611	0.000	0.000	0.000	0.000
286	A	300	ARG	1	0.887	0.954	84.702	3.815	3.815	0.000	0.000	0.000	0.000
287	A	301	LEU	0	-0.033	-0.017	79.753	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	302	GLY	0	-0.021	0.004	82.573	-0.038	-0.038	0.000	0.000	0.000	0.000
289	A	303	LEU	0	-0.047	-0.018	78.824	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	304	PRO	0	-0.002	0.002	82.578	0.045	0.045	0.000	0.000	0.000	0.000
291	A	305	PRO	0	-0.028	-0.012	84.288	-0.041	-0.041	0.000	0.000	0.000	0.000
292	A	306	ALA	0	-0.055	-0.044	82.061	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	307	TYR	0	-0.051	-0.057	78.791	-0.037	-0.037	0.000	0.000	0.000	0.000
294	A	308	ARG	1	0.937	0.973	85.150	3.629	3.629	0.000	0.000	0.000	0.000
295	A	309	GLY	0	-0.002	0.004	87.481	0.043	0.043	0.000	0.000	0.000	0.000
296	A	310	VAL	0	-0.039	-0.001	83.125	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	311	THR	0	-0.011	-0.020	85.096	0.035	0.035	0.000	0.000	0.000	0.000
298	A	312	GLY	0	0.062	0.001	82.010	-0.051	-0.051	0.000	0.000	0.000	0.000
299	A	313	PHE	0	-0.050	-0.009	76.648	0.052	0.052	0.000	0.000	0.000	0.000
300	A	314	ALA	0	0.043	0.018	78.387	-0.055	-0.055	0.000	0.000	0.000	0.000
301	A	315	PHE	0	-0.029	-0.022	72.342	0.062	0.062	0.000	0.000	0.000	0.000
302	A	316	GLY	0	0.073	0.049	75.139	-0.048	-0.048	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.057	-0.018	70.217	0.060	0.060	0.000	0.000	0.000	0.000
304	A	318	GLY	0	0.022	0.009	72.250	-0.035	-0.035	0.000	0.000	0.000	0.000
305	A	319	VAL	0	-0.001	-0.001	65.452	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	320	GLU	-1	-0.729	-0.851	67.208	-4.870	-4.870	0.000	0.000	0.000	0.000
307	A	321	ARG	1	0.885	0.931	68.239	4.309	4.309	0.000	0.000	0.000	0.000
308	A	322	LEU	0	0.017	0.022	67.054	0.010	0.010	0.000	0.000	0.000	0.000
309	A	323	ALA	0	0.051	0.013	64.047	-0.036	-0.036	0.000	0.000	0.000	0.000
310	A	324	MET	0	-0.061	-0.039	65.127	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	325	LEU	0	-0.033	-0.005	66.792	-0.028	-0.028	0.000	0.000	0.000	0.000
312	A	326	ARG	1	0.832	0.908	63.151	5.090	5.090	0.000	0.000	0.000	0.000
313	A	327	TYR	0	0.000	-0.015	58.554	-0.104	-0.104	0.000	0.000	0.000	0.000
314	A	328	GLY	0	0.007	0.023	62.288	-0.062	-0.062	0.000	0.000	0.000	0.000
315	A	329	ILE	0	-0.067	-0.025	62.614	-0.014	-0.014	0.000	0.000	0.000	0.000
316	A	330	PRO	0	-0.023	-0.011	65.407	0.069	0.069	0.000	0.000	0.000	0.000
317	A	331	ASP	-1	-0.808	-0.891	67.678	-4.571	-4.571	0.000	0.000	0.000	0.000
318	A	332	ILE	0	0.042	0.004	67.412	-0.096	-0.096	0.000	0.000	0.000	0.000
319	A	333	ARG	1	0.858	0.902	67.480	4.488	4.488	0.000	0.000	0.000	0.000
320	A	334	TYR	0	-0.088	-0.038	63.066	-0.058	-0.058	0.000	0.000	0.000	0.000
321	A	335	PHE	0	-0.018	-0.007	62.683	-0.110	-0.110	0.000	0.000	0.000	0.000
322	A	336	PHE	0	0.050	0.016	62.379	-0.107	-0.107	0.000	0.000	0.000	0.000
323	A	337	GLY	0	-0.007	0.020	63.575	-0.025	-0.025	0.000	0.000	0.000	0.000
324	A	338	GLY	0	0.026	0.013	59.473	-0.036	-0.036	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.919	0.960	57.735	5.377	5.377	0.000	0.000	0.000	0.000
326	A	340	LEU	0	0.101	0.045	51.422	0.023	0.023	0.000	0.000	0.000	0.000
327	A	341	LYS	1	0.931	0.953	52.488	6.132	6.132	0.000	0.000	0.000	0.000
328	A	342	PHE	0	-0.017	0.007	55.454	0.012	0.012	0.000	0.000	0.000	0.000
329	A	343	LEU	0	0.057	0.015	55.215	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	344	GLU	-1	-0.900	-0.963	49.062	-6.651	-6.651	0.000	0.000	0.000	0.000
331	A	345	GLN	0	-0.050	-0.021	52.137	-0.109	-0.109	0.000	0.000	0.000	0.000
332	A	346	PHE	0	0.004	0.008	54.628	0.031	0.031	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.754	0.879	46.575	6.851	6.851	0.000	0.000	0.000	0.000
334	A	348	GLY	0	0.034	0.022	50.029	-0.104	-0.104	0.000	0.000	0.000	0.000
335	A	349	VAL	0	-0.068	-0.016	50.796	0.038	0.038	0.000	0.000	0.000	0.000
336	A	350	LEU	-1	-0.927	-0.971	50.343	-6.374	-6.374	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:LEU)