FMO DATABASE

FMODB ID: 5QJZZ

Calculation Name: 3QYF-A-Xray549

Preferred Name:

Target Type:

Ligand Name: magnesium ion

Ligand 3-letter code: MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3QYF

Chain ID: A

ChEMBL ID:

UniProt ID: Q97YD2

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	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3805327.619578
FMO2-HF: Nuclear repulsion	3696599.103962
FMO2-HF: Total energy	-108728.515615
FMO2-MP2: Total energy	-109052.20789

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:-2:PHE)

Summations of interaction energy for fragment #1(A:-2:PHE)

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.
-126.486	-112.539	12.478	-7.791	-18.633	-0.06

Interaction energy analysis for fragmet #1(A:-2:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.763 / q_NPA : 0.878

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	0	GLY	0	0.017	0.007	3.599	-0.336	2.060	-0.005	-1.172	-1.219	-0.006
4	A	1	MET	0	-0.099	-0.032	2.464	3.963	4.944	3.666	-0.906	-3.741	0.001
5	A	2	GLU	-1	-0.773	-0.878	4.466	-24.624	-24.509	-0.001	-0.008	-0.105	0.000
6	A	3	VAL	0	-0.040	-0.031	2.539	-0.504	0.161	0.516	-0.223	-0.959	-0.002
7	A	4	HIS	0	0.000	0.010	5.314	3.686	3.720	-0.001	-0.001	-0.032	0.000
94	A	91	TYR	0	-0.078	-0.065	2.871	-7.114	-4.124	3.625	-1.297	-5.319	-0.014
95	A	92	VAL	0	0.003	-0.001	5.170	-0.073	-0.011	-0.001	-0.001	-0.060	0.000
124	A	121	GLU	-1	-0.759	-0.830	5.150	-33.613	-33.531	-0.001	0.000	-0.081	0.000
151	A	148	ARG	1	0.747	0.861	4.799	31.836	31.915	-0.001	-0.001	-0.076	0.000
155	A	152	PHE	0	-0.068	-0.029	2.372	-8.044	-6.637	1.362	-0.749	-2.019	0.003
158	A	155	GLN	0	-0.119	-0.062	2.586	-7.826	-5.715	1.691	-1.444	-2.358	-0.018
159	A	156	ASP	-1	-0.841	-0.920	5.079	-43.134	-43.057	-0.001	-0.024	-0.052	0.000
160	A	157	ASN	0	-0.032	-0.030	2.447	-13.853	-10.905	1.629	-1.965	-2.612	-0.024
8	A	5	VAL	0	-0.016	-0.004	7.975	-0.229	-0.229	0.000	0.000	0.000	0.000
9	A	6	CYS	0	-0.058	-0.032	9.610	1.761	1.761	0.000	0.000	0.000	0.000
10	A	7	SER	0	0.015	0.026	12.671	-0.331	-0.331	0.000	0.000	0.000	0.000
11	A	8	VAL	0	-0.011	-0.005	14.698	0.087	0.087	0.000	0.000	0.000	0.000
12	A	9	GLY	0	0.007	0.010	17.254	0.437	0.437	0.000	0.000	0.000	0.000
13	A	10	THR	0	-0.019	-0.043	20.841	-0.265	-0.265	0.000	0.000	0.000	0.000
14	A	11	SER	0	-0.035	-0.017	21.797	0.410	0.410	0.000	0.000	0.000	0.000
15	A	12	LEU	0	0.069	0.031	20.772	0.363	0.363	0.000	0.000	0.000	0.000
16	A	13	LEU	0	0.009	0.015	23.661	0.267	0.267	0.000	0.000	0.000	0.000
17	A	14	LYS	1	0.944	0.980	26.479	9.415	9.415	0.000	0.000	0.000	0.000
18	A	15	ASN	0	-0.023	-0.032	25.458	0.556	0.556	0.000	0.000	0.000	0.000
19	A	16	SER	0	-0.005	-0.002	26.898	0.231	0.231	0.000	0.000	0.000	0.000
20	A	17	LEU	0	-0.042	-0.023	28.828	0.247	0.247	0.000	0.000	0.000	0.000
21	A	18	ASP	-1	-0.875	-0.942	31.150	-8.626	-8.626	0.000	0.000	0.000	0.000
22	A	19	ASP	-1	-0.871	-0.933	31.025	-8.744	-8.744	0.000	0.000	0.000	0.000
23	A	20	ASP	-1	-0.809	-0.894	33.048	-7.587	-7.587	0.000	0.000	0.000	0.000
24	A	21	ASN	0	-0.088	-0.042	33.360	0.280	0.280	0.000	0.000	0.000	0.000
25	A	22	VAL	0	0.012	0.012	29.214	0.043	0.043	0.000	0.000	0.000	0.000
26	A	23	ARG	1	0.825	0.894	32.218	7.818	7.818	0.000	0.000	0.000	0.000
27	A	24	LYS	1	0.861	0.922	34.853	7.258	7.258	0.000	0.000	0.000	0.000
28	A	25	GLU	-1	-0.855	-0.928	32.019	-8.461	-8.461	0.000	0.000	0.000	0.000
29	A	26	ILE	0	0.018	0.003	30.503	0.092	0.092	0.000	0.000	0.000	0.000
30	A	27	GLU	-1	-0.909	-0.958	34.499	-7.229	-7.229	0.000	0.000	0.000	0.000
31	A	28	ARG	1	0.872	0.940	36.230	7.878	7.878	0.000	0.000	0.000	0.000
32	A	29	LEU	0	0.014	0.015	32.760	0.092	0.092	0.000	0.000	0.000	0.000
33	A	30	GLY	0	-0.013	0.006	36.657	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	31	LEU	0	-0.026	-0.020	31.183	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	32	LYS	1	0.911	0.961	33.146	7.519	7.519	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.846	-0.895	33.564	-8.171	-8.171	0.000	0.000	0.000	0.000
37	A	34	TRP	0	0.062	0.014	27.686	-0.230	-0.230	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.848	-0.938	27.520	-9.374	-9.374	0.000	0.000	0.000	0.000
39	A	36	ARG	1	0.867	0.944	27.854	8.206	8.206	0.000	0.000	0.000	0.000
40	A	37	LEU	0	-0.036	0.013	29.319	0.124	0.124	0.000	0.000	0.000	0.000
41	A	38	LYS	1	0.894	0.943	28.881	7.906	7.906	0.000	0.000	0.000	0.000
42	A	39	PHE	0	0.051	0.006	27.888	-0.061	-0.061	0.000	0.000	0.000	0.000
43	A	40	ASP	-1	-0.831	-0.898	29.201	-8.625	-8.625	0.000	0.000	0.000	0.000
44	A	41	ASP	-1	-0.807	-0.888	32.218	-7.934	-7.934	0.000	0.000	0.000	0.000
45	A	42	ASP	-1	-0.793	-0.903	33.010	-8.069	-8.069	0.000	0.000	0.000	0.000
46	A	43	ARG	1	0.743	0.828	33.799	7.939	7.939	0.000	0.000	0.000	0.000
47	A	44	GLN	0	0.024	-0.016	27.283	-0.355	-0.355	0.000	0.000	0.000	0.000
48	A	45	ASN	0	-0.029	-0.021	29.087	-0.508	-0.508	0.000	0.000	0.000	0.000
49	A	46	ARG	1	0.812	0.903	30.849	7.748	7.748	0.000	0.000	0.000	0.000
50	A	47	ILE	0	-0.005	0.004	26.222	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	48	LYS	1	0.872	0.933	25.969	9.733	9.733	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.814	-0.892	27.389	-9.564	-9.564	0.000	0.000	0.000	0.000
53	A	50	ASN	0	-0.056	-0.034	29.727	0.175	0.175	0.000	0.000	0.000	0.000
54	A	51	PHE	0	0.008	0.018	20.071	0.031	0.031	0.000	0.000	0.000	0.000
55	A	52	ASP	-1	-0.806	-0.896	23.016	-11.951	-11.951	0.000	0.000	0.000	0.000
56	A	53	SER	0	-0.035	-0.001	25.126	-0.114	-0.114	0.000	0.000	0.000	0.000
57	A	54	LEU	0	0.008	-0.004	26.484	-0.073	-0.073	0.000	0.000	0.000	0.000
58	A	55	ARG	1	0.825	0.888	19.081	12.966	12.966	0.000	0.000	0.000	0.000
59	A	56	LYS	1	0.871	0.939	20.439	12.471	12.471	0.000	0.000	0.000	0.000
60	A	57	MET	0	-0.021	0.000	24.590	0.138	0.138	0.000	0.000	0.000	0.000
61	A	58	LEU	0	0.014	0.001	23.764	0.073	0.073	0.000	0.000	0.000	0.000
62	A	59	LEU	0	0.002	0.002	19.123	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	60	LYS	1	0.900	0.957	23.243	9.897	9.897	0.000	0.000	0.000	0.000
64	A	61	PHE	0	0.056	0.043	25.516	0.016	0.016	0.000	0.000	0.000	0.000
65	A	62	ILE	0	0.010	-0.002	20.073	0.120	0.120	0.000	0.000	0.000	0.000
66	A	63	ARG	1	0.801	0.876	21.639	12.068	12.068	0.000	0.000	0.000	0.000
67	A	64	SER	0	-0.080	-0.025	24.650	0.230	0.230	0.000	0.000	0.000	0.000
68	A	65	LYS	1	0.871	0.949	26.012	9.989	9.989	0.000	0.000	0.000	0.000
69	A	66	GLY	0	0.041	0.024	23.420	0.076	0.076	0.000	0.000	0.000	0.000
70	A	67	ARG	1	0.810	0.854	20.429	12.666	12.666	0.000	0.000	0.000	0.000
71	A	68	ARG	1	0.827	0.916	21.738	10.728	10.728	0.000	0.000	0.000	0.000
72	A	69	ALA	0	0.061	0.050	22.689	0.467	0.467	0.000	0.000	0.000	0.000
73	A	70	SER	0	-0.052	-0.054	19.748	0.116	0.116	0.000	0.000	0.000	0.000
74	A	71	ALA	0	0.047	0.022	21.591	-0.073	-0.073	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.736	-0.826	16.101	-13.217	-13.217	0.000	0.000	0.000	0.000
76	A	73	LEU	0	0.019	0.016	16.263	-0.536	-0.536	0.000	0.000	0.000	0.000
77	A	74	ASP	-1	-0.811	-0.919	17.970	-11.982	-11.982	0.000	0.000	0.000	0.000
78	A	75	SER	0	0.015	0.007	18.189	-0.253	-0.253	0.000	0.000	0.000	0.000
79	A	76	LEU	0	-0.014	0.015	11.872	-0.287	-0.287	0.000	0.000	0.000	0.000
80	A	77	PHE	0	0.017	-0.002	15.340	-0.306	-0.306	0.000	0.000	0.000	0.000
81	A	78	SER	0	-0.017	-0.031	17.185	0.282	0.282	0.000	0.000	0.000	0.000
82	A	79	THR	0	-0.011	-0.021	14.828	0.530	0.530	0.000	0.000	0.000	0.000
83	A	80	PHE	0	-0.013	-0.007	11.494	-0.328	-0.328	0.000	0.000	0.000	0.000
84	A	81	GLU	-1	-0.804	-0.865	14.896	-12.968	-12.968	0.000	0.000	0.000	0.000
85	A	82	LYS	1	0.852	0.940	18.411	12.353	12.353	0.000	0.000	0.000	0.000
86	A	83	LEU	0	-0.026	-0.008	13.815	0.393	0.393	0.000	0.000	0.000	0.000
87	A	84	LYS	1	0.842	0.938	13.849	18.397	18.397	0.000	0.000	0.000	0.000
88	A	85	HIS	0	0.009	0.029	11.175	-0.079	-0.079	0.000	0.000	0.000	0.000
89	A	86	ASN	0	-0.008	-0.023	12.582	0.866	0.866	0.000	0.000	0.000	0.000
90	A	87	LYS	1	0.868	0.914	11.545	14.514	14.514	0.000	0.000	0.000	0.000
91	A	88	SER	0	-0.010	0.000	10.824	-0.891	-0.891	0.000	0.000	0.000	0.000
92	A	89	GLU	-1	-0.754	-0.883	8.220	-23.640	-23.640	0.000	0.000	0.000	0.000
93	A	90	ILE	0	-0.010	0.020	6.771	-3.120	-3.120	0.000	0.000	0.000	0.000
96	A	93	PHE	0	-0.021	-0.009	5.314	0.065	0.065	0.000	0.000	0.000	0.000
97	A	94	LEU	0	0.031	0.015	7.153	1.625	1.625	0.000	0.000	0.000	0.000
98	A	95	TYR	0	0.035	0.000	10.886	-0.333	-0.333	0.000	0.000	0.000	0.000
99	A	96	SER	0	0.050	0.025	13.400	0.573	0.573	0.000	0.000	0.000	0.000
100	A	97	THR	0	0.018	0.013	17.041	-0.114	-0.114	0.000	0.000	0.000	0.000
101	A	98	ASN	0	0.039	0.029	20.195	0.092	0.092	0.000	0.000	0.000	0.000
102	A	99	THR	0	-0.012	0.000	21.747	0.537	0.537	0.000	0.000	0.000	0.000
103	A	100	SER	0	0.022	-0.003	22.888	-0.487	-0.487	0.000	0.000	0.000	0.000
104	A	101	ASN	0	0.007	0.008	23.840	-0.444	-0.444	0.000	0.000	0.000	0.000
105	A	102	SER	0	-0.006	-0.002	20.598	-0.228	-0.228	0.000	0.000	0.000	0.000
106	A	103	GLN	0	-0.023	-0.017	18.024	-0.274	-0.274	0.000	0.000	0.000	0.000
107	A	104	LEU	0	-0.025	-0.001	18.970	-0.456	-0.456	0.000	0.000	0.000	0.000
108	A	105	ALA	0	0.002	-0.007	20.237	-0.207	-0.207	0.000	0.000	0.000	0.000
109	A	106	GLY	0	0.032	0.012	16.122	-0.366	-0.366	0.000	0.000	0.000	0.000
110	A	107	GLU	-1	-0.831	-0.915	15.155	-15.517	-15.517	0.000	0.000	0.000	0.000
111	A	108	VAL	0	-0.017	0.000	16.348	-0.310	-0.310	0.000	0.000	0.000	0.000
112	A	109	ILE	0	-0.017	-0.010	14.217	-0.116	-0.116	0.000	0.000	0.000	0.000
113	A	110	ARG	1	0.836	0.897	10.842	16.949	16.949	0.000	0.000	0.000	0.000
114	A	111	ASP	-1	-0.807	-0.889	13.164	-16.148	-16.148	0.000	0.000	0.000	0.000
115	A	112	TYR	0	0.002	-0.007	15.465	0.190	0.190	0.000	0.000	0.000	0.000
116	A	113	LEU	0	-0.002	-0.002	11.256	0.035	0.035	0.000	0.000	0.000	0.000
117	A	114	ILE	0	0.004	0.007	10.359	-0.417	-0.417	0.000	0.000	0.000	0.000
118	A	115	GLU	-1	-0.848	-0.911	13.055	-13.017	-13.017	0.000	0.000	0.000	0.000
119	A	116	GLU	-1	-0.923	-0.950	15.652	-13.911	-13.911	0.000	0.000	0.000	0.000
120	A	117	GLY	0	-0.007	0.000	13.650	0.040	0.040	0.000	0.000	0.000	0.000
121	A	118	ILE	0	-0.063	-0.022	9.579	-1.031	-1.031	0.000	0.000	0.000	0.000
122	A	119	ARG	1	0.885	0.949	5.651	31.167	31.167	0.000	0.000	0.000	0.000
123	A	120	SER	0	-0.005	-0.001	7.267	0.029	0.029	0.000	0.000	0.000	0.000
125	A	122	LEU	0	-0.004	0.001	7.943	0.740	0.740	0.000	0.000	0.000	0.000
126	A	123	VAL	0	-0.037	-0.004	9.687	0.147	0.147	0.000	0.000	0.000	0.000
127	A	124	THR	0	0.001	-0.005	12.334	1.055	1.055	0.000	0.000	0.000	0.000
128	A	125	VAL	0	-0.018	-0.014	15.534	-0.371	-0.371	0.000	0.000	0.000	0.000
129	A	126	LYS	1	0.881	0.939	17.919	12.999	12.999	0.000	0.000	0.000	0.000
130	A	127	THR	0	0.003	-0.017	21.668	-0.119	-0.119	0.000	0.000	0.000	0.000
131	A	128	ILE	0	-0.031	0.006	22.990	0.168	0.168	0.000	0.000	0.000	0.000
132	A	129	SER	0	-0.058	-0.029	26.083	0.081	0.081	0.000	0.000	0.000	0.000
133	A	130	SER	0	-0.014	-0.006	29.816	0.382	0.382	0.000	0.000	0.000	0.000
134	A	131	GLU	-1	-0.892	-0.961	30.226	-8.911	-8.911	0.000	0.000	0.000	0.000
135	A	132	GLU	-1	-0.928	-0.957	30.791	-8.940	-8.940	0.000	0.000	0.000	0.000
136	A	133	ASN	0	0.072	0.023	27.937	-0.273	-0.273	0.000	0.000	0.000	0.000
137	A	134	PHE	0	0.026	0.015	25.340	-0.535	-0.535	0.000	0.000	0.000	0.000
138	A	135	TYR	0	-0.012	-0.014	25.178	-0.607	-0.607	0.000	0.000	0.000	0.000
139	A	136	GLU	-1	-0.931	-0.967	24.888	-10.968	-10.968	0.000	0.000	0.000	0.000
140	A	137	GLY	0	0.021	0.006	22.212	-0.518	-0.518	0.000	0.000	0.000	0.000
141	A	138	ILE	0	-0.010	0.002	20.602	-0.705	-0.705	0.000	0.000	0.000	0.000
142	A	139	VAL	0	-0.034	-0.020	20.120	-0.680	-0.680	0.000	0.000	0.000	0.000
143	A	140	ASP	-1	-0.827	-0.912	18.790	-15.557	-15.557	0.000	0.000	0.000	0.000
144	A	141	LEU	0	0.038	0.012	16.102	-1.011	-1.011	0.000	0.000	0.000	0.000
145	A	142	PHE	0	0.006	-0.005	15.231	-0.952	-0.952	0.000	0.000	0.000	0.000
146	A	143	ASP	-1	-0.826	-0.891	14.845	-17.272	-17.272	0.000	0.000	0.000	0.000
147	A	144	LYS	1	0.821	0.910	13.059	15.045	15.045	0.000	0.000	0.000	0.000
148	A	145	VAL	0	0.009	0.002	10.876	-1.524	-1.524	0.000	0.000	0.000	0.000
149	A	146	ILE	0	-0.010	0.002	10.815	-1.558	-1.558	0.000	0.000	0.000	0.000
150	A	147	TYR	0	0.000	-0.025	12.285	-0.836	-0.836	0.000	0.000	0.000	0.000
152	A	149	ILE	0	0.017	0.011	7.650	-3.183	-3.183	0.000	0.000	0.000	0.000
153	A	150	LEU	0	0.020	0.020	8.782	-1.659	-1.659	0.000	0.000	0.000	0.000
154	A	151	LYS	1	0.984	0.995	6.608	27.905	27.905	0.000	0.000	0.000	0.000
156	A	153	LYS	1	0.863	0.913	5.512	23.513	23.513	0.000	0.000	0.000	0.000
157	A	154	GLU	-1	-0.959	-0.971	7.995	-31.851	-31.851	0.000	0.000	0.000	0.000
161	A	158	GLU	-1	-0.852	-0.899	5.622	-22.222	-22.222	0.000	0.000	0.000	0.000
162	A	159	VAL	0	-0.080	-0.048	6.109	-2.276	-2.276	0.000	0.000	0.000	0.000
163	A	160	TYR	0	-0.031	-0.044	8.143	3.464	3.464	0.000	0.000	0.000	0.000
164	A	161	ILE	0	-0.038	-0.024	10.578	-0.749	-0.749	0.000	0.000	0.000	0.000
165	A	162	ASN	0	0.032	0.011	13.156	1.799	1.799	0.000	0.000	0.000	0.000
166	A	163	ALA	0	0.004	-0.016	15.105	0.021	0.021	0.000	0.000	0.000	0.000
167	A	164	THR	0	-0.035	-0.023	18.314	0.824	0.824	0.000	0.000	0.000	0.000
168	A	165	PRO	0	-0.068	-0.016	17.031	0.642	0.642	0.000	0.000	0.000	0.000
169	A	166	GLY	0	0.071	0.041	19.057	-0.452	-0.452	0.000	0.000	0.000	0.000
170	A	167	LEU	0	0.019	0.005	20.763	0.542	0.542	0.000	0.000	0.000	0.000
171	A	168	LYS	1	0.987	1.000	22.696	9.383	9.383	0.000	0.000	0.000	0.000
172	A	169	PRO	0	-0.001	-0.008	23.918	-0.249	-0.249	0.000	0.000	0.000	0.000
173	A	170	GLU	-1	-0.867	-0.935	19.921	-12.807	-12.807	0.000	0.000	0.000	0.000
174	A	171	SER	0	0.024	0.003	19.222	-0.721	-0.721	0.000	0.000	0.000	0.000
175	A	172	ILE	0	-0.040	-0.014	19.927	-0.343	-0.343	0.000	0.000	0.000	0.000
176	A	173	PHE	0	0.016	0.005	17.666	-0.103	-0.103	0.000	0.000	0.000	0.000
177	A	174	LEU	0	0.004	0.002	13.390	-0.420	-0.420	0.000	0.000	0.000	0.000
178	A	175	THR	0	0.000	-0.006	16.377	-0.781	-0.781	0.000	0.000	0.000	0.000
179	A	176	LEU	0	-0.031	-0.022	18.281	-0.277	-0.277	0.000	0.000	0.000	0.000
180	A	177	ALA	0	-0.004	-0.007	17.794	-0.202	-0.202	0.000	0.000	0.000	0.000
181	A	178	GLY	0	0.055	0.022	14.297	-0.792	-0.792	0.000	0.000	0.000	0.000
182	A	179	LEU	0	-0.019	-0.001	14.498	-0.703	-0.703	0.000	0.000	0.000	0.000
183	A	180	LEU	0	-0.099	-0.043	16.792	-0.074	-0.074	0.000	0.000	0.000	0.000
184	A	181	ALA	0	-0.025	-0.009	13.558	0.082	0.082	0.000	0.000	0.000	0.000
185	A	182	GLY	0	0.014	0.007	12.964	-1.527	-1.527	0.000	0.000	0.000	0.000
186	A	183	ALA	0	-0.014	-0.018	11.119	-1.220	-1.220	0.000	0.000	0.000	0.000
187	A	184	ASP	-1	-0.789	-0.859	10.306	-22.630	-22.630	0.000	0.000	0.000	0.000
188	A	185	LEU	0	-0.018	-0.024	13.049	1.568	1.568	0.000	0.000	0.000	0.000
189	A	186	ILE	0	-0.006	0.004	13.958	-0.820	-0.820	0.000	0.000	0.000	0.000
190	A	187	TYR	0	-0.041	-0.038	12.810	1.052	1.052	0.000	0.000	0.000	0.000
191	A	188	TYR	0	-0.005	0.006	18.046	-0.180	-0.180	0.000	0.000	0.000	0.000
192	A	189	LYS	1	0.787	0.878	20.804	11.815	11.815	0.000	0.000	0.000	0.000
193	A	190	TYR	0	-0.008	0.008	22.556	0.227	0.227	0.000	0.000	0.000	0.000
194	A	191	GLN	0	0.037	0.014	23.931	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	192	GLU	-1	-0.904	-0.960	27.759	-9.533	-9.533	0.000	0.000	0.000	0.000
196	A	193	PHE	0	-0.006	-0.012	27.908	0.274	0.274	0.000	0.000	0.000	0.000
197	A	194	ASN	0	-0.045	-0.015	26.749	-0.314	-0.314	0.000	0.000	0.000	0.000
198	A	195	ASP	-1	-0.821	-0.900	24.678	-11.249	-11.249	0.000	0.000	0.000	0.000
199	A	196	VAL	0	-0.047	-0.031	18.819	0.051	0.051	0.000	0.000	0.000	0.000
200	A	197	VAL	0	-0.026	-0.015	22.288	0.168	0.168	0.000	0.000	0.000	0.000
201	A	198	ILE	0	0.038	0.012	17.117	-0.434	-0.434	0.000	0.000	0.000	0.000
202	A	199	LEU	0	-0.024	-0.013	19.809	0.717	0.717	0.000	0.000	0.000	0.000
203	A	200	PRO	0	-0.016	-0.020	20.670	-0.408	-0.408	0.000	0.000	0.000	0.000
204	A	201	SER	0	0.025	0.020	17.754	-0.223	-0.223	0.000	0.000	0.000	0.000
205	A	202	PRO	0	-0.035	-0.003	19.643	-0.225	-0.225	0.000	0.000	0.000	0.000
206	A	203	PRO	0	0.085	0.028	18.971	-0.247	-0.247	0.000	0.000	0.000	0.000
207	A	204	ILE	0	-0.059	-0.019	19.961	0.877	0.877	0.000	0.000	0.000	0.000
208	A	205	THR	0	0.051	0.014	20.573	-0.451	-0.451	0.000	0.000	0.000	0.000
209	A	206	ILE	0	-0.020	-0.001	22.889	0.648	0.648	0.000	0.000	0.000	0.000
210	A	207	ARG	1	0.963	0.972	25.619	9.892	9.892	0.000	0.000	0.000	0.000
211	A	208	PRO	0	0.093	0.032	28.778	0.169	0.169	0.000	0.000	0.000	0.000
212	A	209	LYS	1	0.950	0.984	30.018	8.663	8.663	0.000	0.000	0.000	0.000
213	A	210	TYR	0	-0.018	-0.016	30.451	0.247	0.247	0.000	0.000	0.000	0.000
214	A	211	LEU	0	0.041	0.028	24.959	0.033	0.033	0.000	0.000	0.000	0.000
215	A	212	ASP	-1	-0.812	-0.891	28.756	-9.627	-9.627	0.000	0.000	0.000	0.000
216	A	213	TRP	0	0.009	-0.010	31.580	0.067	0.067	0.000	0.000	0.000	0.000
217	A	214	LEU	0	-0.001	-0.005	28.100	0.136	0.136	0.000	0.000	0.000	0.000
218	A	215	ILE	0	0.040	0.022	25.618	-0.063	-0.063	0.000	0.000	0.000	0.000
219	A	216	ARG	1	0.832	0.899	29.172	9.068	9.068	0.000	0.000	0.000	0.000
220	A	217	PHE	0	-0.007	-0.008	31.698	0.203	0.203	0.000	0.000	0.000	0.000
221	A	218	ALA	0	-0.002	-0.005	27.414	0.099	0.099	0.000	0.000	0.000	0.000
222	A	219	ILE	0	-0.032	-0.009	28.155	0.013	0.013	0.000	0.000	0.000	0.000
223	A	220	SER	0	-0.039	-0.003	30.393	0.354	0.354	0.000	0.000	0.000	0.000
224	A	221	GLY	0	0.050	0.036	32.023	0.294	0.294	0.000	0.000	0.000	0.000
225	A	222	TYR	0	0.030	-0.007	25.490	0.231	0.231	0.000	0.000	0.000	0.000
226	A	223	THR	0	-0.087	-0.068	32.219	0.087	0.087	0.000	0.000	0.000	0.000
227	A	224	LEU	0	0.004	0.026	35.880	0.029	0.029	0.000	0.000	0.000	0.000
228	A	225	SER	0	0.029	0.017	38.788	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	226	GLU	-1	-0.778	-0.884	42.034	-7.562	-7.562	0.000	0.000	0.000	0.000
230	A	227	LYS	1	0.952	0.991	43.759	6.760	6.760	0.000	0.000	0.000	0.000
231	A	228	ARG	1	0.899	0.939	36.536	8.459	8.459	0.000	0.000	0.000	0.000
232	A	229	ALA	0	-0.002	-0.001	39.592	-0.210	-0.210	0.000	0.000	0.000	0.000
233	A	230	GLU	-1	-0.938	-0.968	40.619	-6.987	-6.987	0.000	0.000	0.000	0.000
234	A	231	GLU	-1	-0.929	-0.977	42.859	-7.236	-7.236	0.000	0.000	0.000	0.000
235	A	232	LEU	0	-0.056	-0.012	36.452	-0.095	-0.095	0.000	0.000	0.000	0.000
236	A	233	GLY	0	-0.007	0.005	38.642	-0.200	-0.200	0.000	0.000	0.000	0.000
237	A	234	ILE	0	-0.046	-0.025	35.397	-0.170	-0.170	0.000	0.000	0.000	0.000
238	A	235	PRO	0	0.015	0.018	37.436	0.178	0.178	0.000	0.000	0.000	0.000
239	A	236	VAL	0	0.060	0.017	37.693	-0.161	-0.161	0.000	0.000	0.000	0.000
240	A	237	ARG	1	0.940	0.962	38.519	7.388	7.388	0.000	0.000	0.000	0.000
241	A	238	LEU	0	-0.054	-0.034	37.144	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	239	LEU	0	0.007	-0.003	33.012	-0.204	-0.204	0.000	0.000	0.000	0.000
243	A	240	GLU	-1	-0.784	-0.842	34.730	-7.814	-7.814	0.000	0.000	0.000	0.000
244	A	241	ALA	0	-0.066	-0.034	36.830	-0.036	-0.036	0.000	0.000	0.000	0.000
245	A	242	LYS	1	0.891	0.950	32.843	8.847	8.847	0.000	0.000	0.000	0.000
246	A	243	MET	0	0.010	0.013	32.175	-0.245	-0.245	0.000	0.000	0.000	0.000
247	A	244	LEU	0	0.002	0.000	28.880	-0.264	-0.264	0.000	0.000	0.000	0.000
248	A	245	VAL	0	-0.006	-0.010	31.269	-0.242	-0.242	0.000	0.000	0.000	0.000
249	A	246	GLU	-1	-0.829	-0.903	33.930	-8.911	-8.911	0.000	0.000	0.000	0.000
250	A	247	ARG	1	0.861	0.913	36.613	7.348	7.348	0.000	0.000	0.000	0.000
251	A	248	LYS	1	0.819	0.891	35.993	8.446	8.446	0.000	0.000	0.000	0.000
252	A	249	GLY	0	0.006	0.005	40.751	0.027	0.027	0.000	0.000	0.000	0.000
253	A	250	GLU	-1	-0.960	-0.971	43.998	-6.367	-6.367	0.000	0.000	0.000	0.000
254	A	251	ASP	-1	-0.810	-0.925	45.590	-7.043	-7.043	0.000	0.000	0.000	0.000
255	A	252	ALA	0	-0.027	0.002	40.463	-0.116	-0.116	0.000	0.000	0.000	0.000
256	A	253	TYR	0	-0.029	-0.032	37.747	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	254	ARG	1	0.834	0.888	30.264	9.735	9.735	0.000	0.000	0.000	0.000
258	A	255	LEU	0	0.011	0.012	28.459	0.029	0.029	0.000	0.000	0.000	0.000
259	A	256	LYS	1	0.920	0.956	28.987	9.409	9.409	0.000	0.000	0.000	0.000
260	A	257	ASP	-1	-0.794	-0.884	26.023	-11.025	-11.025	0.000	0.000	0.000	0.000
261	A	258	TRP	0	0.055	0.015	23.480	-0.569	-0.569	0.000	0.000	0.000	0.000
262	A	259	VAL	0	-0.004	0.007	23.393	-0.444	-0.444	0.000	0.000	0.000	0.000
263	A	260	ARG	1	0.842	0.927	25.036	10.533	10.533	0.000	0.000	0.000	0.000
264	A	261	LYS	1	0.812	0.903	19.506	14.797	14.797	0.000	0.000	0.000	0.000
265	A	262	LEU	0	0.000	0.011	20.185	-0.685	-0.685	0.000	0.000	0.000	0.000
266	A	263	LEU	0	-0.002	-0.013	21.239	-0.331	-0.331	0.000	0.000	0.000	0.000
267	A	264	GLY	0	0.010	0.022	19.415	-0.054	-0.054	0.000	0.000	0.000	0.000
268	A	265	ILE	0	-0.043	-0.023	16.701	-0.905	-0.905	0.000	0.000	0.000	0.000
269	A	266	TYR	0	-0.062	-0.038	18.230	-0.185	-0.185	0.000	0.000	0.000	0.000
270	A	267	LEU	0	-0.069	-0.029	20.387	0.665	0.665	0.000	0.000	0.000	0.000
271	A	268	PRO	-1	-0.905	-0.935	17.499	-16.301	-16.301	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:PHE)