FMO DATABASE

FMODB ID: NZG1Q

Calculation Name: 1QL0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: magnesium ion

Ligand 3-letter code: MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QL0

Chain ID: A

ChEMBL ID:

UniProt ID: P13717

Base Structure: X-ray

Registration Date: 2025-10-03

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	239
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3070453.935916
FMO2-HF: Nuclear repulsion	2978523.537978
FMO2-HF: Total energy	-91930.397938
FMO2-MP2: Total energy	-92200.233983

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:SER)

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

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.
-1.866	1.293	0.091	-1.625	-1.623	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.901

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	7	ASP	-1	-0.808	-0.900	3.025	-55.533	-52.529	0.093	-1.598	-1.498	-0.010
4	A	8	ASN	0	-0.040	-0.032	5.359	5.963	6.006	-0.001	-0.003	-0.038	0.000
19	A	24	VAL	0	-0.014	-0.012	3.749	-0.402	-0.290	-0.001	-0.024	-0.087	0.000
5	A	9	CYS	0	-0.128	-0.087	8.476	3.671	3.671	0.000	0.000	0.000	0.000
6	A	10	ALA	0	0.053	0.056	8.948	2.973	2.973	0.000	0.000	0.000	0.000
7	A	11	VAL	0	-0.030	-0.025	10.430	0.082	0.082	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.032	0.024	9.867	1.200	1.200	0.000	0.000	0.000	0.000
9	A	14	PRO	0	0.034	0.010	11.041	0.553	0.553	0.000	0.000	0.000	0.000
10	A	15	THR	0	-0.008	0.005	14.027	-0.596	-0.596	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.067	0.026	15.956	0.648	0.648	0.000	0.000	0.000	0.000
12	A	17	GLY	0	-0.015	0.007	16.977	0.624	0.624	0.000	0.000	0.000	0.000
13	A	18	SER	0	0.018	0.005	17.977	-0.365	-0.365	0.000	0.000	0.000	0.000
14	A	19	SER	0	-0.001	-0.014	16.033	0.366	0.366	0.000	0.000	0.000	0.000
15	A	20	LYS	1	0.835	0.910	15.852	16.812	16.812	0.000	0.000	0.000	0.000
16	A	21	VAL	0	0.035	0.029	10.434	-1.098	-1.098	0.000	0.000	0.000	0.000
17	A	22	SER	0	-0.019	-0.008	9.891	2.607	2.607	0.000	0.000	0.000	0.000
18	A	23	ILE	0	-0.002	0.011	9.230	-2.885	-2.885	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.769	0.855	7.067	23.390	23.390	0.000	0.000	0.000	0.000
21	A	26	HIS	1	0.887	0.917	6.501	31.286	31.286	0.000	0.000	0.000	0.000
22	A	27	ALA	0	-0.007	0.020	9.466	0.821	0.821	0.000	0.000	0.000	0.000
23	A	28	TYR	0	0.039	-0.008	10.703	1.263	1.263	0.000	0.000	0.000	0.000
24	A	29	THR	0	-0.016	-0.002	7.240	-3.567	-3.567	0.000	0.000	0.000	0.000
25	A	30	LEU	0	-0.015	0.004	9.758	2.447	2.447	0.000	0.000	0.000	0.000
26	A	31	ASN	0	-0.003	-0.001	12.564	0.466	0.466	0.000	0.000	0.000	0.000
27	A	32	ASN	0	0.046	-0.005	14.825	1.332	1.332	0.000	0.000	0.000	0.000
28	A	33	ASN	0	0.025	0.035	17.707	0.238	0.238	0.000	0.000	0.000	0.000
29	A	34	SER	0	0.065	0.044	21.234	0.452	0.452	0.000	0.000	0.000	0.000
30	A	35	THR	0	-0.007	0.013	23.171	0.729	0.729	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.045	-0.039	24.517	0.310	0.310	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.825	0.912	23.993	12.123	12.123	0.000	0.000	0.000	0.000
33	A	38	PHE	0	0.038	0.011	22.195	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.001	0.002	17.451	-0.181	-0.181	0.000	0.000	0.000	0.000
35	A	40	ASN	0	-0.071	-0.040	18.315	1.599	1.599	0.000	0.000	0.000	0.000
36	A	41	TRP	0	0.085	0.026	10.782	-0.287	-0.287	0.000	0.000	0.000	0.000
37	A	42	VAL	0	-0.051	-0.025	14.428	-1.071	-1.071	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.012	0.011	11.636	1.065	1.065	0.000	0.000	0.000	0.000
39	A	44	TYR	0	-0.032	-0.069	12.080	-1.770	-1.770	0.000	0.000	0.000	0.000
40	A	45	HIS	0	0.000	0.001	11.252	-0.809	-0.809	0.000	0.000	0.000	0.000
41	A	46	ILE	0	-0.026	-0.006	13.157	0.025	0.025	0.000	0.000	0.000	0.000
42	A	47	THR	0	0.062	0.017	14.107	0.194	0.194	0.000	0.000	0.000	0.000
43	A	48	LYS	1	0.860	0.895	17.079	14.517	14.517	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.901	-0.937	16.125	-16.881	-16.881	0.000	0.000	0.000	0.000
45	A	50	THR	0	-0.046	-0.020	14.613	-0.242	-0.242	0.000	0.000	0.000	0.000
46	A	51	PRO	0	-0.015	-0.004	17.325	0.176	0.176	0.000	0.000	0.000	0.000
47	A	52	ALA	0	-0.011	0.000	20.980	0.125	0.125	0.000	0.000	0.000	0.000
48	A	53	SER	0	-0.001	0.000	22.916	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	54	GLY	0	0.007	-0.007	26.147	-0.132	-0.132	0.000	0.000	0.000	0.000
50	A	55	LYS	1	0.861	0.947	19.723	15.382	15.382	0.000	0.000	0.000	0.000
51	A	56	THR	0	0.026	0.011	25.649	-0.077	-0.077	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.945	0.962	25.081	11.388	11.388	0.000	0.000	0.000	0.000
53	A	58	ASN	0	0.001	0.010	25.102	0.636	0.636	0.000	0.000	0.000	0.000
54	A	59	TRP	0	0.014	-0.002	24.239	-0.550	-0.550	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.923	0.977	20.901	14.789	14.789	0.000	0.000	0.000	0.000
56	A	61	THR	0	0.061	0.016	22.288	-0.163	-0.163	0.000	0.000	0.000	0.000
57	A	62	ASP	-1	-0.738	-0.814	16.033	-20.086	-20.086	0.000	0.000	0.000	0.000
58	A	63	PRO	0	-0.011	0.000	16.725	0.164	0.164	0.000	0.000	0.000	0.000
59	A	64	ALA	0	-0.019	-0.007	13.433	-0.210	-0.210	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.042	-0.013	15.528	-0.511	-0.511	0.000	0.000	0.000	0.000
61	A	66	ASN	0	0.077	0.043	18.057	0.880	0.880	0.000	0.000	0.000	0.000
62	A	67	PRO	0	0.017	-0.004	21.449	0.050	0.050	0.000	0.000	0.000	0.000
63	A	68	ALA	0	-0.031	-0.014	24.164	0.444	0.444	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.879	-0.946	21.431	-13.799	-13.799	0.000	0.000	0.000	0.000
65	A	70	THR	0	-0.003	-0.001	20.704	-0.415	-0.415	0.000	0.000	0.000	0.000
66	A	71	LEU	0	-0.009	0.011	23.077	0.649	0.649	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.012	-0.003	24.245	-0.550	-0.550	0.000	0.000	0.000	0.000
68	A	73	PRO	0	-0.008	-0.028	26.090	0.332	0.332	0.000	0.000	0.000	0.000
69	A	74	ALA	0	0.020	0.016	28.681	0.255	0.255	0.000	0.000	0.000	0.000
70	A	75	ASP	-1	-0.692	-0.795	28.645	-10.551	-10.551	0.000	0.000	0.000	0.000
71	A	76	TYR	0	0.013	-0.013	26.833	0.111	0.111	0.000	0.000	0.000	0.000
72	A	77	THR	0	-0.044	-0.031	32.034	0.216	0.216	0.000	0.000	0.000	0.000
73	A	78	GLY	0	0.022	0.005	35.538	0.068	0.068	0.000	0.000	0.000	0.000
74	A	79	ALA	0	0.009	0.003	33.958	0.149	0.149	0.000	0.000	0.000	0.000
75	A	80	ASN	0	-0.060	-0.036	35.414	0.301	0.301	0.000	0.000	0.000	0.000
76	A	81	ALA	0	0.023	0.005	36.770	0.102	0.102	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.009	0.006	38.792	0.156	0.156	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.008	0.003	34.903	0.063	0.063	0.000	0.000	0.000	0.000
79	A	84	LYS	1	0.957	0.984	37.471	7.484	7.484	0.000	0.000	0.000	0.000
80	A	85	VAL	0	-0.010	0.013	32.232	-0.114	-0.114	0.000	0.000	0.000	0.000
81	A	86	ASP	-1	-0.726	-0.815	30.847	-9.459	-9.459	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.889	0.943	27.231	10.246	10.246	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.027	0.025	26.843	-0.098	-0.098	0.000	0.000	0.000	0.000
84	A	89	HIS	0	-0.032	-0.037	21.122	0.158	0.158	0.000	0.000	0.000	0.000
85	A	90	GLN	0	0.006	0.018	19.446	0.284	0.284	0.000	0.000	0.000	0.000
86	A	91	ALA	0	0.022	0.002	16.344	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.003	0.013	18.356	0.351	0.351	0.000	0.000	0.000	0.000
88	A	93	LEU	0	0.009	-0.011	20.001	-0.343	-0.343	0.000	0.000	0.000	0.000
89	A	94	ALA	0	0.031	0.003	20.919	-0.402	-0.402	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.018	0.003	20.013	0.424	0.424	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.037	0.028	14.889	-0.662	-0.662	0.000	0.000	0.000	0.000
92	A	97	ALA	0	0.013	0.002	16.830	-0.835	-0.835	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.010	0.007	18.298	0.472	0.472	0.000	0.000	0.000	0.000
94	A	99	VAL	0	-0.020	0.004	12.619	-0.392	-0.392	0.000	0.000	0.000	0.000
95	A	100	SER	0	0.008	-0.016	10.825	0.499	0.499	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.769	-0.880	10.314	-27.552	-27.552	0.000	0.000	0.000	0.000
97	A	102	TRP	0	0.061	0.039	13.639	0.402	0.402	0.000	0.000	0.000	0.000
98	A	103	GLU	-1	-0.907	-0.952	16.602	-14.406	-14.406	0.000	0.000	0.000	0.000
99	A	104	SER	0	-0.038	-0.037	14.310	0.342	0.342	0.000	0.000	0.000	0.000
100	A	105	LEU	0	-0.005	0.018	16.183	0.077	0.077	0.000	0.000	0.000	0.000
101	A	106	ASN	0	0.002	0.006	18.130	0.850	0.850	0.000	0.000	0.000	0.000
102	A	107	TYR	0	0.018	0.006	16.014	0.919	0.919	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.025	-0.020	19.888	-0.195	-0.195	0.000	0.000	0.000	0.000
104	A	109	SER	0	-0.013	-0.009	16.763	0.443	0.443	0.000	0.000	0.000	0.000
105	A	110	ASN	0	0.001	-0.011	17.223	-0.566	-0.566	0.000	0.000	0.000	0.000
106	A	111	ILE	0	-0.081	-0.019	18.950	0.487	0.487	0.000	0.000	0.000	0.000
107	A	112	THR	0	0.037	0.037	22.832	0.075	0.075	0.000	0.000	0.000	0.000
108	A	113	PRO	0	-0.048	-0.023	25.674	0.176	0.176	0.000	0.000	0.000	0.000
109	A	114	GLN	0	0.055	0.055	26.615	0.301	0.301	0.000	0.000	0.000	0.000
110	A	115	LYS	1	0.901	0.939	30.050	8.959	8.959	0.000	0.000	0.000	0.000
111	A	116	SER	0	-0.014	-0.049	32.998	-0.127	-0.127	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.937	-0.974	34.685	-8.348	-8.348	0.000	0.000	0.000	0.000
113	A	118	LEU	0	0.020	0.027	29.768	0.022	0.022	0.000	0.000	0.000	0.000
114	A	119	ASN	0	-0.036	-0.039	28.573	-0.471	-0.471	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.072	-0.062	30.575	0.056	0.056	0.000	0.000	0.000	0.000
116	A	121	GLY	0	-0.007	0.002	33.024	0.282	0.282	0.000	0.000	0.000	0.000
117	A	122	ALA	0	-0.019	-0.014	32.772	-0.139	-0.139	0.000	0.000	0.000	0.000
118	A	123	TRP	0	-0.006	0.011	23.151	-0.049	-0.049	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.058	0.031	28.080	-0.321	-0.321	0.000	0.000	0.000	0.000
120	A	125	ARG	1	0.825	0.890	29.076	8.993	8.993	0.000	0.000	0.000	0.000
121	A	126	LEU	0	0.008	0.018	25.403	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.881	-0.965	23.973	-13.400	-13.400	0.000	0.000	0.000	0.000
123	A	128	ASP	-1	-0.928	-0.954	25.216	-11.215	-11.215	0.000	0.000	0.000	0.000
124	A	129	GLN	0	-0.030	-0.019	27.488	-0.203	-0.203	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.737	-0.829	20.291	-15.529	-15.529	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.844	0.916	22.749	11.967	11.967	0.000	0.000	0.000	0.000
127	A	132	LYS	1	0.980	0.991	23.899	10.214	10.214	0.000	0.000	0.000	0.000
128	A	133	LEU	0	-0.030	-0.008	23.384	0.210	0.210	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.020	-0.001	19.202	-0.076	-0.076	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.883	-0.941	23.040	-12.113	-12.113	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.836	0.928	26.102	11.305	11.305	0.000	0.000	0.000	0.000
132	A	137	ALA	0	0.011	-0.003	25.156	-0.530	-0.530	0.000	0.000	0.000	0.000
133	A	138	ASP	-1	-0.903	-0.949	24.860	-12.068	-12.068	0.000	0.000	0.000	0.000
134	A	139	ILE	0	-0.013	0.008	21.372	-0.437	-0.437	0.000	0.000	0.000	0.000
135	A	140	SER	0	0.007	0.007	18.455	-0.055	-0.055	0.000	0.000	0.000	0.000
136	A	141	SER	0	-0.024	-0.017	15.690	-1.588	-1.588	0.000	0.000	0.000	0.000
137	A	142	VAL	0	-0.001	0.014	17.268	0.941	0.941	0.000	0.000	0.000	0.000
138	A	143	TYR	0	0.004	0.015	10.370	-0.425	-0.425	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.049	-0.042	15.185	1.263	1.263	0.000	0.000	0.000	0.000
140	A	145	VAL	0	-0.011	0.000	14.377	-1.630	-1.630	0.000	0.000	0.000	0.000
141	A	146	THR	0	-0.077	-0.061	16.733	1.318	1.318	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.077	0.022	18.706	-0.996	-0.996	0.000	0.000	0.000	0.000
143	A	148	PRO	0	-0.028	0.011	21.308	0.639	0.639	0.000	0.000	0.000	0.000
144	A	149	LEU	0	0.001	0.015	24.508	-0.259	-0.259	0.000	0.000	0.000	0.000
145	A	150	TYR	0	0.001	-0.022	23.340	0.255	0.255	0.000	0.000	0.000	0.000
146	A	151	GLU	-1	-0.764	-0.848	29.530	-10.006	-10.006	0.000	0.000	0.000	0.000
147	A	152	ARG	1	0.811	0.859	32.705	9.285	9.285	0.000	0.000	0.000	0.000
148	A	153	ASP	-1	-0.864	-0.934	34.232	-9.002	-9.002	0.000	0.000	0.000	0.000
149	A	154	MET	0	-0.081	-0.034	33.311	0.254	0.254	0.000	0.000	0.000	0.000
150	A	155	GLY	0	0.011	0.025	35.886	0.078	0.078	0.000	0.000	0.000	0.000
151	A	156	LYS	1	0.868	0.916	33.433	9.110	9.110	0.000	0.000	0.000	0.000
152	A	157	LEU	0	0.000	-0.012	29.930	0.197	0.197	0.000	0.000	0.000	0.000
153	A	158	PRO	0	-0.009	-0.006	34.623	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	159	GLY	0	-0.005	0.006	35.429	0.159	0.159	0.000	0.000	0.000	0.000
155	A	160	THR	0	-0.065	-0.056	31.572	-0.173	-0.173	0.000	0.000	0.000	0.000
156	A	161	GLN	0	0.010	0.008	34.031	0.275	0.275	0.000	0.000	0.000	0.000
157	A	162	LYS	1	0.795	0.897	26.665	11.568	11.568	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.043	0.029	31.397	0.102	0.102	0.000	0.000	0.000	0.000
159	A	164	HIS	0	0.005	0.008	29.024	-0.319	-0.319	0.000	0.000	0.000	0.000
160	A	165	THR	0	-0.021	-0.015	28.739	0.481	0.481	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.011	0.011	28.441	-0.479	-0.479	0.000	0.000	0.000	0.000
162	A	167	PRO	0	0.036	0.024	26.460	0.196	0.196	0.000	0.000	0.000	0.000
163	A	168	SER	0	0.033	0.017	29.100	0.253	0.253	0.000	0.000	0.000	0.000
164	A	169	ALA	0	-0.023	-0.012	29.713	0.350	0.350	0.000	0.000	0.000	0.000
165	A	170	TYR	0	0.003	-0.020	24.875	-0.127	-0.127	0.000	0.000	0.000	0.000
166	A	171	TRP	0	0.057	0.032	18.723	0.188	0.188	0.000	0.000	0.000	0.000
167	A	172	LYS	1	0.822	0.928	21.056	13.705	13.705	0.000	0.000	0.000	0.000
168	A	173	VAL	0	0.014	0.014	19.761	0.697	0.697	0.000	0.000	0.000	0.000
169	A	174	ILE	0	0.002	0.006	19.111	-0.897	-0.897	0.000	0.000	0.000	0.000
170	A	175	PHE	0	0.012	-0.003	14.110	0.922	0.922	0.000	0.000	0.000	0.000
171	A	176	ILE	0	0.004	0.005	18.792	-0.535	-0.535	0.000	0.000	0.000	0.000
172	A	177	ASN	0	-0.052	-0.050	18.089	-0.227	-0.227	0.000	0.000	0.000	0.000
173	A	178	ASN	0	0.007	0.009	15.656	-1.701	-1.701	0.000	0.000	0.000	0.000
174	A	179	SER	0	0.071	0.020	15.236	-1.001	-1.001	0.000	0.000	0.000	0.000
175	A	180	PRO	0	0.009	0.014	17.466	0.842	0.842	0.000	0.000	0.000	0.000
176	A	181	ALA	0	-0.008	-0.004	19.806	0.743	0.743	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.030	-0.008	20.463	0.548	0.548	0.000	0.000	0.000	0.000
178	A	183	ASN	0	-0.033	-0.010	20.173	-0.275	-0.275	0.000	0.000	0.000	0.000
179	A	184	HIS	0	0.056	0.023	22.774	-0.156	-0.156	0.000	0.000	0.000	0.000
180	A	185	TYR	0	0.023	-0.006	22.051	-0.697	-0.697	0.000	0.000	0.000	0.000
181	A	186	ALA	0	-0.023	-0.021	23.196	0.746	0.746	0.000	0.000	0.000	0.000
182	A	187	ALA	0	0.008	0.009	23.384	-0.715	-0.715	0.000	0.000	0.000	0.000
183	A	188	PHE	0	0.009	0.001	25.327	0.576	0.576	0.000	0.000	0.000	0.000
184	A	189	LEU	0	-0.006	-0.005	26.235	-0.553	-0.553	0.000	0.000	0.000	0.000
185	A	190	PHE	0	-0.001	0.010	27.400	0.451	0.451	0.000	0.000	0.000	0.000
186	A	191	ASP	-1	-0.729	-0.830	30.590	-9.304	-9.304	0.000	0.000	0.000	0.000
187	A	192	GLN	0	0.035	0.006	31.037	0.036	0.036	0.000	0.000	0.000	0.000
188	A	193	ASN	0	-0.081	-0.048	33.227	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	194	THR	0	-0.023	-0.019	33.823	0.270	0.270	0.000	0.000	0.000	0.000
190	A	195	PRO	0	0.011	0.001	36.109	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.923	0.968	36.602	8.522	8.522	0.000	0.000	0.000	0.000
192	A	197	GLY	0	-0.005	0.009	37.602	-0.174	-0.174	0.000	0.000	0.000	0.000
193	A	198	ALA	0	-0.031	0.002	36.437	0.050	0.050	0.000	0.000	0.000	0.000
194	A	199	ASP	-1	-0.793	-0.899	35.779	-9.110	-9.110	0.000	0.000	0.000	0.000
195	A	200	PHE	0	0.060	0.013	29.436	0.013	0.013	0.000	0.000	0.000	0.000
196	A	201	CYS	0	-0.087	-0.033	32.023	0.040	0.040	0.000	0.000	0.000	0.000
197	A	202	GLN	0	-0.055	-0.018	33.704	0.134	0.134	0.000	0.000	0.000	0.000
198	A	203	PHE	0	-0.029	-0.004	31.531	0.153	0.153	0.000	0.000	0.000	0.000
199	A	204	ARG	1	0.795	0.862	30.020	9.071	9.071	0.000	0.000	0.000	0.000
200	A	205	VAL	0	0.019	0.017	27.643	0.306	0.306	0.000	0.000	0.000	0.000
201	A	206	THR	0	-0.005	0.004	28.085	-0.225	-0.225	0.000	0.000	0.000	0.000
202	A	207	VAL	0	0.026	0.003	21.457	-0.134	-0.134	0.000	0.000	0.000	0.000
203	A	208	ASP	-1	-0.822	-0.897	24.706	-11.021	-11.021	0.000	0.000	0.000	0.000
204	A	209	GLU	-1	-0.854	-0.916	26.730	-10.023	-10.023	0.000	0.000	0.000	0.000
205	A	210	ILE	0	0.011	-0.001	22.958	0.016	0.016	0.000	0.000	0.000	0.000
206	A	211	GLU	-1	-0.791	-0.858	20.922	-14.794	-14.794	0.000	0.000	0.000	0.000
207	A	212	LYS	1	0.813	0.883	24.262	10.607	10.607	0.000	0.000	0.000	0.000
208	A	213	ARG	1	0.746	0.835	27.445	10.354	10.354	0.000	0.000	0.000	0.000
209	A	214	THR	0	-0.066	-0.053	22.993	-0.211	-0.211	0.000	0.000	0.000	0.000
210	A	215	GLY	0	-0.019	0.001	24.200	-0.104	-0.104	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.090	-0.043	18.267	-0.654	-0.654	0.000	0.000	0.000	0.000
212	A	217	ILE	0	0.013	0.012	18.604	0.621	0.621	0.000	0.000	0.000	0.000
213	A	218	ILE	0	0.012	-0.019	16.740	-1.521	-1.521	0.000	0.000	0.000	0.000
214	A	219	TRP	0	-0.001	-0.013	14.771	0.974	0.974	0.000	0.000	0.000	0.000
215	A	220	ALA	0	0.012	0.012	13.968	0.575	0.575	0.000	0.000	0.000	0.000
216	A	221	GLY	0	-0.006	0.005	13.442	0.070	0.070	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.043	-0.017	14.359	0.392	0.392	0.000	0.000	0.000	0.000
218	A	223	PRO	0	0.024	0.017	17.719	0.191	0.191	0.000	0.000	0.000	0.000
219	A	224	ASP	-1	-0.854	-0.925	20.742	-13.523	-13.523	0.000	0.000	0.000	0.000
220	A	225	ASP	-1	-0.881	-0.946	23.450	-12.177	-12.177	0.000	0.000	0.000	0.000
221	A	226	VAL	0	0.001	0.016	21.283	0.265	0.265	0.000	0.000	0.000	0.000
222	A	227	GLN	0	-0.024	-0.015	19.362	0.295	0.295	0.000	0.000	0.000	0.000
223	A	228	ALA	0	0.010	0.004	22.997	0.276	0.276	0.000	0.000	0.000	0.000
224	A	229	SER	0	-0.054	-0.042	26.748	0.304	0.304	0.000	0.000	0.000	0.000
225	A	230	LEU	0	0.000	0.005	22.945	0.295	0.295	0.000	0.000	0.000	0.000
226	A	231	LYS	1	0.795	0.884	19.540	15.289	15.289	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.009	-0.016	25.170	0.238	0.238	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.954	0.988	28.150	10.039	10.039	0.000	0.000	0.000	0.000
229	A	234	PRO	0	0.013	-0.001	28.046	-0.402	-0.402	0.000	0.000	0.000	0.000
230	A	235	GLY	0	0.017	0.023	27.039	0.208	0.208	0.000	0.000	0.000	0.000
231	A	236	VAL	0	0.016	-0.011	28.117	0.188	0.188	0.000	0.000	0.000	0.000
232	A	237	LEU	0	-0.008	0.011	23.059	0.222	0.222	0.000	0.000	0.000	0.000
233	A	238	PRO	0	0.035	-0.004	27.222	0.102	0.102	0.000	0.000	0.000	0.000
234	A	239	GLU	0	-0.057	-0.045	29.603	0.070	0.070	0.000	0.000	0.000	0.000
235	A	240	LEU	0	-0.034	-0.009	27.070	0.222	0.222	0.000	0.000	0.000	0.000
236	A	241	MET	0	-0.037	0.005	25.499	-0.098	-0.098	0.000	0.000	0.000	0.000
237	A	242	GLY	0	0.037	0.025	29.951	0.155	0.155	0.000	0.000	0.000	0.000
238	A	244	LYS	1	0.896	0.926	34.511	8.518	8.518	0.000	0.000	0.000	0.000
239	A	245	ASN	-1	-0.767	-0.805	35.358	-9.067	-9.067	0.000	0.000	0.000	0.000

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