FMO DATABASE

FMODB ID: ZZ89N

Calculation Name: 4JQP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion | 1,2-ethanediol | magnesium ion | zinc ion

Ligand 3-letter code: CA | EDO | MG | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JQP

Chain ID: A

ChEMBL ID:

UniProt ID: B2JVC5

Base Structure: X-ray

Registration Date: 2025-10-05

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	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4694357.394789
FMO2-HF: Nuclear repulsion	4570871.48507
FMO2-HF: Total energy	-123485.909719
FMO2-MP2: Total energy	-123845.679393

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:13:ASN)

Summations of interaction energy for fragment #1(A:13:ASN)

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.
-116.188	-113.17	0.252	-1.467	-1.802	-0.006

Interaction energy analysis for fragmet #1(A:13:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.853 / q_NPA : 0.916

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	15	LEU	0	0.002	0.014	3.039	-10.968	-8.182	0.250	-1.431	-1.605	-0.006
329	A	341	ARG	1	0.753	0.878	3.495	32.233	32.465	0.002	-0.036	-0.197	0.000
4	A	16	PRO	0	0.012	0.019	5.230	5.324	5.324	0.000	0.000	0.000	0.000
5	A	17	VAL	0	0.017	0.004	8.094	0.700	0.700	0.000	0.000	0.000	0.000
6	A	18	ILE	0	-0.010	-0.004	11.100	0.890	0.890	0.000	0.000	0.000	0.000
7	A	19	GLY	0	0.042	0.018	13.760	0.579	0.579	0.000	0.000	0.000	0.000
8	A	20	ILE	0	-0.025	-0.016	16.033	0.395	0.395	0.000	0.000	0.000	0.000
9	A	21	THR	0	0.003	0.002	19.265	0.515	0.515	0.000	0.000	0.000	0.000
10	A	22	MET	0	-0.014	0.004	22.806	0.038	0.038	0.000	0.000	0.000	0.000
11	A	23	GLY	0	0.001	0.012	25.555	0.225	0.225	0.000	0.000	0.000	0.000
12	A	24	ASP	-1	-0.849	-0.957	27.589	-9.023	-9.023	0.000	0.000	0.000	0.000
13	A	25	ALA	0	0.015	0.012	31.373	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	26	ALA	0	0.009	0.024	32.553	0.068	0.068	0.000	0.000	0.000	0.000
15	A	27	GLY	0	-0.004	-0.013	32.564	0.228	0.228	0.000	0.000	0.000	0.000
16	A	28	VAL	0	0.007	0.010	28.984	-0.166	-0.166	0.000	0.000	0.000	0.000
17	A	29	GLY	0	-0.009	0.011	26.933	-0.381	-0.381	0.000	0.000	0.000	0.000
18	A	30	ALA	0	0.038	0.005	26.007	-0.503	-0.503	0.000	0.000	0.000	0.000
19	A	31	GLU	-1	-0.757	-0.887	26.528	-10.277	-10.277	0.000	0.000	0.000	0.000
20	A	32	VAL	0	0.025	0.017	23.811	-0.366	-0.366	0.000	0.000	0.000	0.000
21	A	33	VAL	0	0.002	0.014	21.183	-0.742	-0.742	0.000	0.000	0.000	0.000
22	A	34	VAL	0	-0.004	-0.011	21.725	-0.722	-0.722	0.000	0.000	0.000	0.000
23	A	35	LYS	1	0.875	0.940	22.985	10.929	10.929	0.000	0.000	0.000	0.000
24	A	36	SER	0	-0.020	-0.031	18.857	-0.594	-0.594	0.000	0.000	0.000	0.000
25	A	37	LEU	0	-0.027	-0.022	16.631	-1.008	-1.008	0.000	0.000	0.000	0.000
26	A	38	ALA	0	0.069	0.038	18.766	-0.521	-0.521	0.000	0.000	0.000	0.000
27	A	39	HIS	1	0.784	0.877	17.516	15.594	15.594	0.000	0.000	0.000	0.000
28	A	40	ALA	0	0.073	0.030	14.975	-1.055	-1.055	0.000	0.000	0.000	0.000
29	A	41	SER	0	-0.038	-0.024	12.686	-1.474	-1.474	0.000	0.000	0.000	0.000
30	A	42	VAL	0	0.043	0.021	11.557	-2.249	-2.249	0.000	0.000	0.000	0.000
31	A	43	TYR	0	0.002	-0.008	10.860	-2.074	-2.074	0.000	0.000	0.000	0.000
32	A	44	ALA	0	-0.054	-0.013	7.788	-2.710	-2.710	0.000	0.000	0.000	0.000
33	A	45	GLN	0	-0.040	-0.017	6.914	-4.237	-4.237	0.000	0.000	0.000	0.000
34	A	46	CYS	0	-0.076	-0.046	6.830	-2.463	-2.463	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.859	0.938	8.616	31.742	31.742	0.000	0.000	0.000	0.000
36	A	48	PRO	0	0.015	0.010	11.175	0.965	0.965	0.000	0.000	0.000	0.000
37	A	49	LEU	0	-0.001	0.005	14.524	0.575	0.575	0.000	0.000	0.000	0.000
38	A	50	VAL	0	-0.006	0.005	17.297	0.291	0.291	0.000	0.000	0.000	0.000
39	A	51	ILE	0	-0.013	0.008	20.267	0.326	0.326	0.000	0.000	0.000	0.000
40	A	52	GLY	0	0.046	-0.012	23.358	0.129	0.129	0.000	0.000	0.000	0.000
41	A	53	ASP	-1	-0.769	-0.870	26.656	-9.623	-9.623	0.000	0.000	0.000	0.000
42	A	54	ALA	0	0.035	0.000	27.689	-0.095	-0.095	0.000	0.000	0.000	0.000
43	A	55	LYS	1	0.846	0.921	28.829	9.403	9.403	0.000	0.000	0.000	0.000
44	A	56	ARG	1	0.725	0.849	30.750	9.305	9.305	0.000	0.000	0.000	0.000
45	A	57	LEU	0	0.051	0.017	24.562	0.016	0.016	0.000	0.000	0.000	0.000
46	A	58	GLU	-1	-0.792	-0.860	28.488	-10.516	-10.516	0.000	0.000	0.000	0.000
47	A	59	ARG	1	0.798	0.907	30.699	9.140	9.140	0.000	0.000	0.000	0.000
48	A	60	ALA	0	0.016	0.007	29.038	0.145	0.145	0.000	0.000	0.000	0.000
49	A	61	ASN	0	-0.007	-0.020	27.563	-0.368	-0.368	0.000	0.000	0.000	0.000
50	A	62	GLN	0	-0.041	-0.016	29.554	0.099	0.099	0.000	0.000	0.000	0.000
51	A	63	ILE	0	-0.030	0.000	32.955	0.104	0.104	0.000	0.000	0.000	0.000
52	A	64	VAL	0	-0.050	-0.027	27.576	0.110	0.110	0.000	0.000	0.000	0.000
53	A	65	GLY	0	-0.037	-0.002	30.475	-0.132	-0.132	0.000	0.000	0.000	0.000
54	A	66	GLY	0	0.000	0.010	27.718	-0.134	-0.134	0.000	0.000	0.000	0.000
55	A	67	GLU	-1	-0.866	-0.950	23.289	-13.176	-13.176	0.000	0.000	0.000	0.000
56	A	68	MET	0	-0.071	0.004	20.579	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	69	LYS	1	0.835	0.923	24.578	12.213	12.213	0.000	0.000	0.000	0.000
58	A	70	ILE	0	-0.001	-0.002	24.284	-0.560	-0.560	0.000	0.000	0.000	0.000
59	A	71	ARG	1	0.800	0.879	20.012	15.606	15.606	0.000	0.000	0.000	0.000
60	A	72	ARG	1	0.759	0.841	24.500	10.330	10.330	0.000	0.000	0.000	0.000
61	A	73	ILE	0	-0.031	-0.008	21.000	-0.078	-0.078	0.000	0.000	0.000	0.000
62	A	74	GLU	-1	-0.949	-0.978	25.377	-10.531	-10.531	0.000	0.000	0.000	0.000
63	A	75	ASP	-1	-0.815	-0.882	21.888	-14.460	-14.460	0.000	0.000	0.000	0.000
64	A	76	ALA	0	0.039	0.008	17.857	-0.291	-0.291	0.000	0.000	0.000	0.000
65	A	77	SER	0	-0.088	-0.059	18.238	-0.808	-0.808	0.000	0.000	0.000	0.000
66	A	78	GLU	-1	-0.816	-0.902	19.404	-13.281	-13.281	0.000	0.000	0.000	0.000
67	A	79	ALA	0	-0.032	0.001	17.093	0.108	0.108	0.000	0.000	0.000	0.000
68	A	80	ARG	1	0.767	0.865	16.209	16.536	16.536	0.000	0.000	0.000	0.000
69	A	81	TYR	0	0.001	-0.014	12.992	-1.920	-1.920	0.000	0.000	0.000	0.000
70	A	82	GLU	-1	-0.842	-0.899	14.385	-17.122	-17.122	0.000	0.000	0.000	0.000
71	A	83	GLN	0	0.021	-0.003	13.187	1.574	1.574	0.000	0.000	0.000	0.000
72	A	84	GLY	0	0.057	0.032	17.656	0.514	0.514	0.000	0.000	0.000	0.000
73	A	85	THR	0	-0.066	-0.045	20.125	1.178	1.178	0.000	0.000	0.000	0.000
74	A	86	ILE	0	0.027	0.018	19.963	-0.719	-0.719	0.000	0.000	0.000	0.000
75	A	87	ASP	-1	-0.773	-0.861	18.047	-16.392	-16.392	0.000	0.000	0.000	0.000
76	A	88	CYS	0	-0.041	-0.024	20.582	-0.294	-0.294	0.000	0.000	0.000	0.000
77	A	89	ILE	0	0.023	0.014	21.371	0.370	0.370	0.000	0.000	0.000	0.000
78	A	90	ASP	-1	-0.780	-0.913	24.566	-10.441	-10.441	0.000	0.000	0.000	0.000
79	A	91	LEU	0	-0.027	-0.022	27.783	0.246	0.246	0.000	0.000	0.000	0.000
80	A	92	GLY	0	-0.001	0.006	30.462	0.332	0.332	0.000	0.000	0.000	0.000
81	A	93	LEU	0	-0.040	-0.015	32.334	0.299	0.299	0.000	0.000	0.000	0.000
82	A	94	ILE	0	-0.059	-0.031	32.773	0.262	0.262	0.000	0.000	0.000	0.000
83	A	95	PRO	0	0.006	0.001	35.617	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.819	-0.930	37.570	-8.847	-8.847	0.000	0.000	0.000	0.000
85	A	97	ASP	-1	-0.920	-0.962	39.015	-7.673	-7.673	0.000	0.000	0.000	0.000
86	A	98	LEU	0	-0.031	0.002	36.605	0.113	0.113	0.000	0.000	0.000	0.000
87	A	99	PRO	0	0.035	0.019	38.949	-0.213	-0.213	0.000	0.000	0.000	0.000
88	A	100	PHE	0	0.025	0.009	32.848	-0.179	-0.179	0.000	0.000	0.000	0.000
89	A	101	GLY	0	0.022	0.008	37.248	0.223	0.223	0.000	0.000	0.000	0.000
90	A	102	GLN	0	-0.063	-0.026	38.874	0.244	0.244	0.000	0.000	0.000	0.000
91	A	103	LEU	0	0.011	0.008	38.867	-0.237	-0.237	0.000	0.000	0.000	0.000
92	A	104	SER	0	0.031	0.009	38.340	0.153	0.153	0.000	0.000	0.000	0.000
93	A	105	ALA	0	0.021	0.010	38.152	-0.208	-0.208	0.000	0.000	0.000	0.000
94	A	106	ILE	0	0.027	0.017	37.150	-0.142	-0.142	0.000	0.000	0.000	0.000
95	A	107	ALA	0	0.014	0.014	34.700	-0.244	-0.244	0.000	0.000	0.000	0.000
96	A	108	GLY	0	0.026	0.012	33.468	-0.323	-0.323	0.000	0.000	0.000	0.000
97	A	109	ASP	-1	-0.852	-0.905	33.731	-9.123	-9.123	0.000	0.000	0.000	0.000
98	A	110	ALA	0	0.034	0.016	32.141	-0.259	-0.259	0.000	0.000	0.000	0.000
99	A	111	ALA	0	-0.001	0.003	29.406	-0.382	-0.382	0.000	0.000	0.000	0.000
100	A	112	TYR	0	0.002	-0.013	28.620	-0.336	-0.336	0.000	0.000	0.000	0.000
101	A	113	GLN	0	-0.058	-0.046	29.099	-0.485	-0.485	0.000	0.000	0.000	0.000
102	A	114	TYR	0	0.009	0.007	25.505	-0.322	-0.322	0.000	0.000	0.000	0.000
103	A	115	ILE	0	-0.013	-0.005	23.891	-0.619	-0.619	0.000	0.000	0.000	0.000
104	A	116	LYS	1	0.953	0.985	24.585	9.566	9.566	0.000	0.000	0.000	0.000
105	A	117	ARG	1	0.916	0.962	23.911	11.532	11.532	0.000	0.000	0.000	0.000
106	A	118	ALA	0	0.030	0.002	20.565	-0.508	-0.508	0.000	0.000	0.000	0.000
107	A	119	VAL	0	0.012	0.010	20.439	-0.649	-0.649	0.000	0.000	0.000	0.000
108	A	120	GLU	-1	-0.875	-0.939	21.961	-11.412	-11.412	0.000	0.000	0.000	0.000
109	A	121	LEU	0	-0.018	-0.003	19.083	-0.163	-0.163	0.000	0.000	0.000	0.000
110	A	122	ALA	0	-0.013	-0.004	17.293	-0.680	-0.680	0.000	0.000	0.000	0.000
111	A	123	GLN	0	-0.005	0.002	17.951	-0.619	-0.619	0.000	0.000	0.000	0.000
112	A	124	SER	0	-0.074	-0.053	20.350	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	125	GLY	0	-0.014	-0.005	15.912	-0.208	-0.208	0.000	0.000	0.000	0.000
114	A	126	LYS	1	0.826	0.895	14.966	13.112	13.112	0.000	0.000	0.000	0.000
115	A	127	ILE	0	-0.060	-0.025	14.308	-0.419	-0.419	0.000	0.000	0.000	0.000
116	A	128	ASP	-1	-0.727	-0.811	9.631	-26.396	-26.396	0.000	0.000	0.000	0.000
117	A	129	ALA	0	0.004	0.001	11.649	-0.151	-0.151	0.000	0.000	0.000	0.000
118	A	130	ILE	0	-0.015	0.002	13.407	0.383	0.383	0.000	0.000	0.000	0.000
119	A	131	CYS	0	-0.020	0.006	16.201	0.034	0.034	0.000	0.000	0.000	0.000
120	A	132	THR	0	-0.026	-0.007	17.978	0.408	0.408	0.000	0.000	0.000	0.000
121	A	133	ALA	0	0.050	0.043	21.801	0.144	0.144	0.000	0.000	0.000	0.000
122	A	134	PRO	0	0.013	0.004	24.200	0.263	0.263	0.000	0.000	0.000	0.000
123	A	135	LEU	0	0.019	-0.004	27.546	0.126	0.126	0.000	0.000	0.000	0.000
124	A	136	ASN	0	0.017	0.015	30.421	0.131	0.131	0.000	0.000	0.000	0.000
125	A	137	LYS	1	0.899	0.941	34.077	8.414	8.414	0.000	0.000	0.000	0.000
126	A	138	GLU	-1	-0.878	-0.938	35.382	-7.371	-7.371	0.000	0.000	0.000	0.000
127	A	139	ALA	0	0.016	0.013	36.007	0.158	0.158	0.000	0.000	0.000	0.000
128	A	140	LEU	0	-0.025	-0.013	32.242	0.082	0.082	0.000	0.000	0.000	0.000
129	A	141	HIS	0	-0.051	-0.039	35.759	0.284	0.284	0.000	0.000	0.000	0.000
130	A	142	ALA	0	0.001	0.010	38.994	0.181	0.181	0.000	0.000	0.000	0.000
131	A	143	GLY	0	0.004	0.002	37.827	0.142	0.142	0.000	0.000	0.000	0.000
132	A	144	GLY	0	-0.043	-0.016	38.279	-0.088	-0.088	0.000	0.000	0.000	0.000
133	A	145	HIS	1	0.809	0.891	34.539	8.824	8.824	0.000	0.000	0.000	0.000
134	A	146	LYS	1	0.906	0.944	36.299	7.366	7.366	0.000	0.000	0.000	0.000
135	A	147	TYR	0	0.009	-0.005	32.499	0.085	0.085	0.000	0.000	0.000	0.000
136	A	148	PRO	0	-0.008	-0.003	33.849	0.100	0.100	0.000	0.000	0.000	0.000
137	A	149	GLY	0	0.077	0.034	31.782	0.158	0.158	0.000	0.000	0.000	0.000
138	A	150	HIS	0	0.006	-0.008	25.739	0.128	0.128	0.000	0.000	0.000	0.000
139	A	151	THR	0	0.025	0.021	24.869	-0.453	-0.453	0.000	0.000	0.000	0.000
140	A	152	GLU	-1	-0.827	-0.920	26.757	-9.937	-9.937	0.000	0.000	0.000	0.000
141	A	153	MET	0	-0.024	0.010	28.366	0.190	0.190	0.000	0.000	0.000	0.000
142	A	154	LEU	0	0.016	0.008	22.369	-0.046	-0.046	0.000	0.000	0.000	0.000
143	A	155	ALA	0	0.015	0.022	25.374	-0.208	-0.208	0.000	0.000	0.000	0.000
144	A	156	HIS	0	0.051	0.034	26.549	-0.105	-0.105	0.000	0.000	0.000	0.000
145	A	157	LEU	0	-0.040	-0.030	26.963	0.095	0.095	0.000	0.000	0.000	0.000
146	A	158	THR	0	-0.047	-0.028	22.064	-0.368	-0.368	0.000	0.000	0.000	0.000
147	A	159	GLY	0	-0.034	0.006	25.158	-0.078	-0.078	0.000	0.000	0.000	0.000
148	A	160	VAL	0	-0.044	-0.025	24.216	0.073	0.073	0.000	0.000	0.000	0.000
149	A	161	ASP	-1	-0.905	-0.953	27.446	-9.143	-9.143	0.000	0.000	0.000	0.000
150	A	162	GLU	-1	-0.835	-0.890	27.785	-9.613	-9.613	0.000	0.000	0.000	0.000
151	A	163	VAL	0	-0.019	-0.013	23.386	-0.353	-0.353	0.000	0.000	0.000	0.000
152	A	164	SER	0	0.002	0.016	22.861	0.413	0.413	0.000	0.000	0.000	0.000
153	A	165	MET	0	-0.039	-0.006	22.342	-0.424	-0.424	0.000	0.000	0.000	0.000
154	A	166	MET	0	-0.021	-0.011	15.346	0.328	0.328	0.000	0.000	0.000	0.000
155	A	167	LEU	0	-0.004	0.001	19.806	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	168	VAL	0	0.020	-0.001	13.701	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	169	ALA	0	0.024	0.020	17.157	0.360	0.360	0.000	0.000	0.000	0.000
158	A	170	PRO	0	0.036	0.008	15.491	-0.522	-0.522	0.000	0.000	0.000	0.000
159	A	171	GLN	0	-0.030	-0.013	15.733	0.055	0.055	0.000	0.000	0.000	0.000
160	A	172	LEU	0	-0.020	0.009	17.333	0.626	0.626	0.000	0.000	0.000	0.000
161	A	173	ARG	1	0.931	0.961	10.933	19.463	19.463	0.000	0.000	0.000	0.000
162	A	174	VAL	0	0.007	0.012	17.833	0.516	0.516	0.000	0.000	0.000	0.000
163	A	175	ILE	0	-0.007	0.000	19.852	-0.038	-0.038	0.000	0.000	0.000	0.000
164	A	176	HIS	0	-0.038	-0.025	22.249	0.680	0.680	0.000	0.000	0.000	0.000
165	A	177	VAL	0	0.017	0.020	25.908	-0.075	-0.075	0.000	0.000	0.000	0.000
166	A	178	THR	0	-0.055	-0.046	28.494	0.300	0.300	0.000	0.000	0.000	0.000
167	A	179	THR	0	0.008	-0.016	27.393	-0.087	-0.087	0.000	0.000	0.000	0.000
168	A	180	HIS	0	-0.004	-0.001	28.826	0.209	0.209	0.000	0.000	0.000	0.000
169	A	181	ILE	0	-0.023	-0.004	33.311	0.136	0.136	0.000	0.000	0.000	0.000
170	A	182	GLY	0	0.049	0.034	36.471	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	183	ILE	0	0.049	0.012	36.229	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	184	ILE	0	0.032	0.005	38.656	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	185	ASP	-1	-0.857	-0.930	40.188	-7.058	-7.058	0.000	0.000	0.000	0.000
174	A	186	ALA	0	-0.030	-0.008	35.131	-0.092	-0.092	0.000	0.000	0.000	0.000
175	A	187	ILE	0	0.015	0.000	36.563	-0.099	-0.099	0.000	0.000	0.000	0.000
176	A	188	ARG	1	0.862	0.923	38.424	6.832	6.832	0.000	0.000	0.000	0.000
177	A	189	LYS	1	0.933	0.977	32.780	8.834	8.834	0.000	0.000	0.000	0.000
178	A	190	ILE	0	-0.027	-0.007	32.900	-0.165	-0.165	0.000	0.000	0.000	0.000
179	A	191	GLU	-1	-0.781	-0.889	34.261	-8.189	-8.189	0.000	0.000	0.000	0.000
180	A	192	PRO	0	0.058	0.028	33.392	-0.280	-0.280	0.000	0.000	0.000	0.000
181	A	193	GLY	0	0.039	0.014	31.753	-0.280	-0.280	0.000	0.000	0.000	0.000
182	A	194	LEU	0	-0.031	-0.019	29.790	-0.345	-0.345	0.000	0.000	0.000	0.000
183	A	195	VAL	0	-0.023	0.001	28.749	-0.442	-0.442	0.000	0.000	0.000	0.000
184	A	196	GLN	0	-0.030	-0.022	27.273	-0.126	-0.126	0.000	0.000	0.000	0.000
185	A	197	ARG	1	0.881	0.926	25.963	8.843	8.843	0.000	0.000	0.000	0.000
186	A	198	THR	0	-0.049	-0.033	24.325	-0.518	-0.518	0.000	0.000	0.000	0.000
187	A	199	ILE	0	0.000	0.002	22.733	-0.608	-0.608	0.000	0.000	0.000	0.000
188	A	200	GLU	-1	-0.842	-0.924	21.374	-11.113	-11.113	0.000	0.000	0.000	0.000
189	A	201	ARG	1	0.790	0.881	20.351	10.442	10.442	0.000	0.000	0.000	0.000
190	A	202	GLY	0	0.006	-0.007	18.302	-0.740	-0.740	0.000	0.000	0.000	0.000
191	A	203	ASN	0	0.030	0.006	16.707	-0.973	-0.973	0.000	0.000	0.000	0.000
192	A	204	ALA	0	0.025	0.009	15.838	-0.841	-0.841	0.000	0.000	0.000	0.000
193	A	205	THR	0	-0.013	-0.012	13.952	-0.661	-0.661	0.000	0.000	0.000	0.000
194	A	206	LEU	0	-0.033	-0.011	12.069	-1.397	-1.397	0.000	0.000	0.000	0.000
195	A	207	VAL	0	0.020	0.022	11.002	-1.396	-1.396	0.000	0.000	0.000	0.000
196	A	208	LYS	1	0.814	0.902	10.623	14.940	14.940	0.000	0.000	0.000	0.000
197	A	209	ALA	0	0.003	0.015	8.000	-1.759	-1.759	0.000	0.000	0.000	0.000
198	A	210	GLY	0	-0.016	-0.018	6.723	-3.494	-3.494	0.000	0.000	0.000	0.000
199	A	211	ILE	0	-0.081	-0.036	7.781	0.092	0.092	0.000	0.000	0.000	0.000
200	A	212	GLU	-1	-0.837	-0.915	10.769	-15.084	-15.084	0.000	0.000	0.000	0.000
201	A	213	ARG	1	0.843	0.897	12.865	16.127	16.127	0.000	0.000	0.000	0.000
202	A	214	PRO	0	-0.045	-0.009	14.257	-0.058	-0.058	0.000	0.000	0.000	0.000
203	A	215	ARG	1	0.824	0.903	15.548	16.419	16.419	0.000	0.000	0.000	0.000
204	A	216	ILE	0	-0.025	-0.018	18.946	-0.262	-0.262	0.000	0.000	0.000	0.000
205	A	217	GLY	0	0.043	0.035	21.208	0.543	0.543	0.000	0.000	0.000	0.000
206	A	218	VAL	0	-0.015	-0.023	24.156	-0.190	-0.190	0.000	0.000	0.000	0.000
207	A	219	CYS	0	-0.044	-0.017	26.914	0.259	0.259	0.000	0.000	0.000	0.000
208	A	220	GLY	0	0.054	0.020	29.611	0.084	0.084	0.000	0.000	0.000	0.000
209	A	221	ILE	0	-0.046	-0.023	32.925	-0.214	-0.214	0.000	0.000	0.000	0.000
210	A	222	ASN	0	-0.069	-0.064	35.440	0.110	0.110	0.000	0.000	0.000	0.000
211	A	223	PRO	0	-0.009	-0.003	36.550	-0.243	-0.243	0.000	0.000	0.000	0.000
212	A	224	HIS	1	0.806	0.849	36.607	7.787	7.787	0.000	0.000	0.000	0.000
213	A	225	ALA	0	0.019	0.027	34.334	0.027	0.027	0.000	0.000	0.000	0.000
214	A	226	GLY	0	0.078	0.042	36.435	0.051	0.051	0.000	0.000	0.000	0.000
215	A	227	GLU	-1	-0.886	-0.927	39.362	-7.190	-7.190	0.000	0.000	0.000	0.000
216	A	228	ASN	0	-0.042	-0.031	40.751	0.108	0.108	0.000	0.000	0.000	0.000
217	A	229	GLY	0	0.044	0.029	42.635	0.149	0.149	0.000	0.000	0.000	0.000
218	A	230	LEU	0	-0.059	-0.008	44.310	0.161	0.161	0.000	0.000	0.000	0.000
219	A	231	PHE	0	-0.082	-0.052	41.406	0.085	0.085	0.000	0.000	0.000	0.000
220	A	232	GLY	0	0.023	0.017	42.680	-0.114	-0.114	0.000	0.000	0.000	0.000
221	A	233	TYR	0	-0.084	-0.059	43.278	0.186	0.186	0.000	0.000	0.000	0.000
222	A	234	GLY	0	0.050	0.046	42.048	0.073	0.073	0.000	0.000	0.000	0.000
223	A	235	GLU	-1	-0.799	-0.906	38.427	-7.249	-7.249	0.000	0.000	0.000	0.000
224	A	236	GLU	-1	-0.730	-0.861	35.493	-8.187	-8.187	0.000	0.000	0.000	0.000
225	A	237	GLU	-1	-0.883	-0.947	36.446	-7.634	-7.634	0.000	0.000	0.000	0.000
226	A	238	GLU	-1	-0.925	-0.951	38.680	-7.191	-7.191	0.000	0.000	0.000	0.000
227	A	239	LYS	1	0.797	0.888	35.756	7.480	7.480	0.000	0.000	0.000	0.000
228	A	240	ILE	0	-0.046	-0.024	31.131	-0.266	-0.266	0.000	0.000	0.000	0.000
229	A	241	ILE	0	0.048	0.018	32.348	-0.245	-0.245	0.000	0.000	0.000	0.000
230	A	242	PRO	0	0.003	0.011	33.472	-0.166	-0.166	0.000	0.000	0.000	0.000
231	A	243	ALA	0	-0.007	0.005	30.043	-0.091	-0.091	0.000	0.000	0.000	0.000
232	A	244	VAL	0	-0.018	-0.013	28.306	-0.302	-0.302	0.000	0.000	0.000	0.000
233	A	245	THR	0	-0.013	-0.009	29.160	-0.165	-0.165	0.000	0.000	0.000	0.000
234	A	246	LEU	0	0.013	0.015	30.276	-0.134	-0.134	0.000	0.000	0.000	0.000
235	A	247	LEU	0	-0.061	-0.036	25.099	-0.198	-0.198	0.000	0.000	0.000	0.000
236	A	248	GLN	0	-0.028	-0.016	26.131	-0.065	-0.065	0.000	0.000	0.000	0.000
237	A	249	GLU	-1	-0.953	-0.979	27.888	-8.569	-8.569	0.000	0.000	0.000	0.000
238	A	250	ARG	1	0.844	0.928	26.028	9.711	9.711	0.000	0.000	0.000	0.000
239	A	251	GLY	0	-0.007	0.005	24.771	-0.314	-0.314	0.000	0.000	0.000	0.000
240	A	252	LEU	0	-0.062	-0.027	21.286	-0.515	-0.515	0.000	0.000	0.000	0.000
241	A	253	ASP	-1	-0.914	-0.955	20.439	-11.987	-11.987	0.000	0.000	0.000	0.000
242	A	254	VAL	0	0.015	0.004	21.872	-0.352	-0.352	0.000	0.000	0.000	0.000
243	A	255	THR	0	-0.001	0.004	24.634	0.530	0.530	0.000	0.000	0.000	0.000
244	A	256	GLY	0	-0.010	-0.003	26.928	-0.211	-0.211	0.000	0.000	0.000	0.000
245	A	257	PRO	0	0.019	0.017	29.744	0.075	0.075	0.000	0.000	0.000	0.000
246	A	258	LEU	0	-0.008	-0.005	27.629	0.137	0.137	0.000	0.000	0.000	0.000
247	A	259	PRO	0	-0.011	-0.006	31.534	0.013	0.013	0.000	0.000	0.000	0.000
248	A	260	ALA	0	0.061	0.027	29.949	-0.257	-0.257	0.000	0.000	0.000	0.000
249	A	261	ASP	-1	-0.853	-0.919	29.253	-9.146	-9.146	0.000	0.000	0.000	0.000
250	A	262	THR	0	-0.030	-0.027	29.881	-0.216	-0.216	0.000	0.000	0.000	0.000
251	A	263	LEU	0	-0.018	0.003	24.397	-0.272	-0.272	0.000	0.000	0.000	0.000
252	A	264	PHE	0	0.024	-0.003	23.873	-0.491	-0.491	0.000	0.000	0.000	0.000
253	A	265	PHE	0	-0.037	-0.007	25.076	-0.420	-0.420	0.000	0.000	0.000	0.000
254	A	266	ARG	1	0.854	0.893	25.215	10.619	10.619	0.000	0.000	0.000	0.000
255	A	267	ALA	0	-0.001	0.008	21.335	-0.440	-0.440	0.000	0.000	0.000	0.000
256	A	268	GLY	0	0.030	0.015	20.613	-0.636	-0.636	0.000	0.000	0.000	0.000
257	A	269	ARG	1	0.871	0.929	21.645	10.780	10.780	0.000	0.000	0.000	0.000
258	A	270	GLY	0	0.034	0.032	18.836	-0.304	-0.304	0.000	0.000	0.000	0.000
259	A	271	ASP	-1	-0.849	-0.899	18.836	-12.414	-12.414	0.000	0.000	0.000	0.000
260	A	272	PHE	0	-0.037	-0.028	19.665	0.243	0.243	0.000	0.000	0.000	0.000
261	A	273	ASP	-1	-0.816	-0.877	14.382	-18.050	-18.050	0.000	0.000	0.000	0.000
262	A	274	LEU	0	-0.021	-0.012	16.220	-0.664	-0.664	0.000	0.000	0.000	0.000
263	A	275	VAL	0	0.017	0.016	18.844	0.520	0.520	0.000	0.000	0.000	0.000
264	A	276	VAL	0	0.016	0.006	22.473	-0.176	-0.176	0.000	0.000	0.000	0.000
265	A	277	ALA	0	0.017	0.011	24.619	0.397	0.397	0.000	0.000	0.000	0.000
266	A	278	MET	0	0.018	0.016	27.318	0.018	0.018	0.000	0.000	0.000	0.000
267	A	279	TYR	0	0.023	0.012	30.555	0.087	0.087	0.000	0.000	0.000	0.000
268	A	280	HIS	0	-0.013	-0.027	29.555	-0.441	-0.441	0.000	0.000	0.000	0.000
269	A	281	ASP	-1	-0.851	-0.919	29.271	-9.304	-9.304	0.000	0.000	0.000	0.000
270	A	282	GLN	0	-0.021	-0.006	29.764	-0.368	-0.368	0.000	0.000	0.000	0.000
271	A	283	GLY	0	0.074	0.024	26.398	-0.169	-0.169	0.000	0.000	0.000	0.000
272	A	284	HIS	1	0.826	0.905	25.629	10.562	10.562	0.000	0.000	0.000	0.000
273	A	285	GLY	0	0.022	0.016	27.195	-0.168	-0.168	0.000	0.000	0.000	0.000
274	A	286	PRO	0	-0.012	-0.015	25.782	-0.109	-0.109	0.000	0.000	0.000	0.000
275	A	287	VAL	0	0.038	0.029	21.566	-0.279	-0.279	0.000	0.000	0.000	0.000
276	A	288	LYS	1	0.947	0.962	24.096	11.008	11.008	0.000	0.000	0.000	0.000
277	A	289	VAL	0	-0.039	-0.009	26.551	0.077	0.077	0.000	0.000	0.000	0.000
278	A	290	LEU	0	-0.027	-0.013	21.643	0.107	0.107	0.000	0.000	0.000	0.000
279	A	291	GLY	0	-0.028	-0.003	24.891	-0.190	-0.190	0.000	0.000	0.000	0.000
280	A	292	LEU	0	-0.042	-0.018	19.440	-0.220	-0.220	0.000	0.000	0.000	0.000
281	A	293	GLU	-1	-0.845	-0.918	20.292	-12.796	-12.796	0.000	0.000	0.000	0.000
282	A	294	ALA	0	-0.033	-0.020	21.784	-0.141	-0.141	0.000	0.000	0.000	0.000
283	A	295	GLY	0	-0.010	0.003	23.393	-0.241	-0.241	0.000	0.000	0.000	0.000
284	A	296	VAL	0	0.007	0.015	17.971	0.020	0.020	0.000	0.000	0.000	0.000
285	A	297	ASN	0	-0.087	-0.052	21.352	0.357	0.357	0.000	0.000	0.000	0.000
286	A	298	VAL	0	0.047	0.020	15.925	-0.398	-0.398	0.000	0.000	0.000	0.000
287	A	299	THR	0	-0.064	-0.027	18.833	1.030	1.030	0.000	0.000	0.000	0.000
288	A	300	VAL	0	0.042	0.010	17.668	-0.701	-0.701	0.000	0.000	0.000	0.000
289	A	301	GLY	0	0.061	0.008	19.106	0.736	0.736	0.000	0.000	0.000	0.000
290	A	302	LEU	0	-0.027	0.003	19.283	0.466	0.466	0.000	0.000	0.000	0.000
291	A	303	GLU	-1	-0.835	-0.917	17.548	-15.468	-15.468	0.000	0.000	0.000	0.000
292	A	304	VAL	0	-0.038	0.003	14.064	-0.816	-0.816	0.000	0.000	0.000	0.000
293	A	305	ILE	0	0.000	0.016	12.076	1.054	1.054	0.000	0.000	0.000	0.000
294	A	306	ARG	1	0.885	0.921	15.067	12.740	12.740	0.000	0.000	0.000	0.000
295	A	307	THR	0	-0.020	-0.025	15.310	0.614	0.614	0.000	0.000	0.000	0.000
296	A	308	SER	0	-0.009	-0.015	17.994	0.328	0.328	0.000	0.000	0.000	0.000
297	A	309	VAL	0	0.014	0.011	21.388	-0.099	-0.099	0.000	0.000	0.000	0.000
298	A	310	ASP	-1	-0.862	-0.932	23.627	-10.976	-10.976	0.000	0.000	0.000	0.000
299	A	311	HIS	0	-0.073	-0.037	26.648	0.075	0.075	0.000	0.000	0.000	0.000
300	A	312	GLY	0	0.013	0.010	29.225	0.301	0.301	0.000	0.000	0.000	0.000
301	A	313	THR	0	-0.043	-0.033	30.116	-0.213	-0.213	0.000	0.000	0.000	0.000
302	A	314	ALA	0	0.047	0.033	32.033	0.024	0.024	0.000	0.000	0.000	0.000
303	A	315	PHE	0	0.037	-0.005	33.996	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	316	ASP	-1	-0.872	-0.928	36.915	-8.461	-8.461	0.000	0.000	0.000	0.000
305	A	317	ILE	0	-0.037	-0.040	32.680	0.137	0.137	0.000	0.000	0.000	0.000
306	A	318	ALA	0	-0.034	-0.008	34.096	-0.168	-0.168	0.000	0.000	0.000	0.000
307	A	319	GLY	0	-0.020	-0.020	34.098	0.297	0.297	0.000	0.000	0.000	0.000
308	A	320	LYS	1	0.865	0.936	34.834	8.362	8.362	0.000	0.000	0.000	0.000
309	A	321	GLY	0	0.057	0.037	31.711	0.051	0.051	0.000	0.000	0.000	0.000
310	A	322	VAL	0	-0.058	-0.038	31.464	-0.279	-0.279	0.000	0.000	0.000	0.000
311	A	323	VAL	0	-0.017	0.008	28.015	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	324	ASP	-1	-0.863	-0.920	25.971	-12.337	-12.337	0.000	0.000	0.000	0.000
313	A	325	GLU	-1	-0.804	-0.900	22.044	-13.224	-13.224	0.000	0.000	0.000	0.000
314	A	326	GLY	0	0.020	0.021	21.713	-0.769	-0.769	0.000	0.000	0.000	0.000
315	A	327	SER	0	0.026	-0.011	20.478	-0.614	-0.614	0.000	0.000	0.000	0.000
316	A	328	MET	0	-0.022	-0.011	19.929	-0.349	-0.349	0.000	0.000	0.000	0.000
317	A	329	LEU	0	-0.029	-0.009	17.279	-1.047	-1.047	0.000	0.000	0.000	0.000
318	A	330	GLU	-1	-0.734	-0.822	15.722	-20.028	-20.028	0.000	0.000	0.000	0.000
319	A	331	ALA	0	-0.005	-0.008	15.498	-0.836	-0.836	0.000	0.000	0.000	0.000
320	A	332	LEU	0	-0.011	-0.002	14.112	-0.729	-0.729	0.000	0.000	0.000	0.000
321	A	333	ARG	1	0.734	0.834	11.373	20.143	20.143	0.000	0.000	0.000	0.000
322	A	334	GLN	0	-0.028	-0.038	10.593	-1.610	-1.610	0.000	0.000	0.000	0.000
323	A	335	GLY	0	0.013	0.009	11.770	-0.252	-0.252	0.000	0.000	0.000	0.000
324	A	336	ALA	0	-0.007	-0.010	7.546	-0.783	-0.783	0.000	0.000	0.000	0.000
325	A	337	GLU	-1	-0.863	-0.926	6.983	-27.098	-27.098	0.000	0.000	0.000	0.000
326	A	338	LEU	0	-0.033	-0.022	7.831	-0.841	-0.841	0.000	0.000	0.000	0.000
327	A	339	ALA	0	-0.033	0.004	7.783	1.113	1.113	0.000	0.000	0.000	0.000
328	A	340	THR	0	-0.004	-0.011	7.575	-2.040	-2.040	0.000	0.000	0.000	0.000
330	A	342	ARG	0	-0.045	-0.029	5.864	-5.576	-5.576	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ASN)