FMO DATABASE

FMODB ID: RLV58

Calculation Name: 3J80-F-Other547

Preferred Name:

Target Type:

Ligand Name: magnesium ion | zinc ion

Ligand 3-letter code: MG | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3J80

Chain ID: F

ChEMBL ID:

UniProt ID: P38912

Base Structure: ElectronMicroscopy

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	206
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2214647.269504
FMO2-HF: Nuclear repulsion	2135545.437361
FMO2-HF: Total energy	-79101.832143
FMO2-MP2: Total energy	-79336.110175

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:22:PHE)

Summations of interaction energy for fragment #1(A:22: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.
-57.886	-56.693	13.182	-8.639	-5.735	-0.098

Interaction energy analysis for fragmet #1(A:22:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.789 / q_NPA : 0.866

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	24	PRO	0	0.036	0.045	3.885	-0.891	0.469	-0.006	-0.618	-0.736	-0.002
16	A	37	GLN	0	-0.016	-0.010	3.685	-3.179	-2.970	0.000	-0.042	-0.167	0.000
17	A	38	ALA	0	-0.045	-0.011	4.830	-3.552	-3.486	-0.001	-0.001	-0.063	0.000
20	A	41	GLU	-1	-0.870	-0.923	1.743	-113.174	-113.616	13.189	-7.978	-4.769	-0.096
4	A	25	VAL	0	-0.003	-0.004	6.226	4.105	4.105	0.000	0.000	0.000	0.000
5	A	26	GLU	-1	-0.939	-0.960	9.486	-23.075	-23.075	0.000	0.000	0.000	0.000
6	A	27	LEU	0	-0.030	-0.022	12.350	1.129	1.129	0.000	0.000	0.000	0.000
7	A	28	ALA	0	0.014	0.004	15.787	0.206	0.206	0.000	0.000	0.000	0.000
8	A	29	THR	0	-0.041	-0.012	17.658	0.774	0.774	0.000	0.000	0.000	0.000
9	A	30	THR	0	0.046	0.023	15.631	-0.690	-0.690	0.000	0.000	0.000	0.000
10	A	31	ILE	0	0.008	0.000	12.161	0.796	0.796	0.000	0.000	0.000	0.000
11	A	32	PRO	0	0.018	0.002	12.173	-1.509	-1.509	0.000	0.000	0.000	0.000
12	A	33	VAL	0	0.097	0.045	7.646	-1.274	-1.274	0.000	0.000	0.000	0.000
13	A	34	GLU	-1	-0.864	-0.931	7.729	-31.106	-31.106	0.000	0.000	0.000	0.000
14	A	35	ILE	0	-0.118	-0.063	9.208	-0.328	-0.328	0.000	0.000	0.000	0.000
15	A	36	GLN	0	0.006	-0.004	6.927	-2.879	-2.879	0.000	0.000	0.000	0.000
18	A	39	GLN	0	-0.012	-0.021	6.600	3.899	3.899	0.000	0.000	0.000	0.000
19	A	40	GLN	0	0.029	0.020	6.458	4.246	4.246	0.000	0.000	0.000	0.000
21	A	42	ILE	0	0.013	0.008	5.974	4.667	4.667	0.000	0.000	0.000	0.000
22	A	43	LYS	1	0.898	0.955	8.967	28.335	28.335	0.000	0.000	0.000	0.000
23	A	44	LEU	0	-0.017	-0.004	8.588	1.664	1.664	0.000	0.000	0.000	0.000
24	A	45	PHE	0	0.007	0.009	12.742	1.974	1.974	0.000	0.000	0.000	0.000
25	A	46	ASN	0	-0.071	-0.055	15.189	-0.474	-0.474	0.000	0.000	0.000	0.000
26	A	47	LYS	1	0.850	0.911	10.866	26.737	26.737	0.000	0.000	0.000	0.000
27	A	48	TRP	0	0.094	0.062	11.992	-1.970	-1.970	0.000	0.000	0.000	0.000
28	A	49	SER	0	0.055	0.020	12.861	-0.284	-0.284	0.000	0.000	0.000	0.000
29	A	50	PHE	0	-0.082	-0.045	13.935	1.586	1.586	0.000	0.000	0.000	0.000
30	A	51	GLU	-1	-0.877	-0.937	12.461	-23.561	-23.561	0.000	0.000	0.000	0.000
31	A	52	ASP	-1	-0.882	-0.933	15.189	-19.287	-19.287	0.000	0.000	0.000	0.000
32	A	53	VAL	0	-0.076	-0.039	17.823	0.443	0.443	0.000	0.000	0.000	0.000
33	A	54	GLU	-1	-0.843	-0.929	20.850	-14.297	-14.297	0.000	0.000	0.000	0.000
34	A	55	VAL	0	-0.082	-0.045	23.896	0.208	0.208	0.000	0.000	0.000	0.000
35	A	56	LYS	1	0.887	0.925	26.214	11.510	11.510	0.000	0.000	0.000	0.000
36	A	57	ASP	-1	-0.880	-0.929	29.186	-8.694	-8.694	0.000	0.000	0.000	0.000
37	A	58	ALA	0	0.024	0.022	32.197	-0.198	-0.198	0.000	0.000	0.000	0.000
38	A	59	SER	0	-0.044	-0.033	34.707	0.284	0.284	0.000	0.000	0.000	0.000
39	A	60	LEU	0	0.016	-0.010	33.491	-0.188	-0.188	0.000	0.000	0.000	0.000
40	A	61	VAL	0	0.085	0.029	28.550	-0.210	-0.210	0.000	0.000	0.000	0.000
41	A	62	ASP	-1	-0.897	-0.925	29.416	-10.267	-10.267	0.000	0.000	0.000	0.000
42	A	63	TYR	0	-0.120	-0.094	30.512	0.076	0.076	0.000	0.000	0.000	0.000
43	A	64	ILE	0	-0.045	-0.011	28.484	0.075	0.075	0.000	0.000	0.000	0.000
44	A	65	GLN	0	-0.069	-0.028	25.232	-0.499	-0.499	0.000	0.000	0.000	0.000
45	A	66	ILE	0	0.082	0.048	22.048	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	67	SER	0	0.062	0.028	22.619	0.040	0.040	0.000	0.000	0.000	0.000
47	A	68	LYS	1	0.870	0.930	21.580	12.534	12.534	0.000	0.000	0.000	0.000
48	A	69	PRO	0	0.045	0.023	16.608	0.326	0.326	0.000	0.000	0.000	0.000
49	A	70	ILE	0	-0.038	-0.022	18.754	0.442	0.442	0.000	0.000	0.000	0.000
50	A	71	TYR	0	0.058	0.035	12.700	-0.126	-0.126	0.000	0.000	0.000	0.000
51	A	72	VAL	0	-0.006	-0.005	17.467	0.016	0.016	0.000	0.000	0.000	0.000
52	A	73	ALA	0	-0.002	0.007	20.779	0.382	0.382	0.000	0.000	0.000	0.000
53	A	74	HIS	0	-0.049	-0.059	24.008	0.651	0.651	0.000	0.000	0.000	0.000
54	A	75	THR	0	-0.001	-0.010	24.684	-0.257	-0.257	0.000	0.000	0.000	0.000
55	A	76	ALA	0	-0.004	-0.001	27.121	0.375	0.375	0.000	0.000	0.000	0.000
56	A	77	GLY	0	0.024	0.016	29.380	0.296	0.296	0.000	0.000	0.000	0.000
57	A	78	ARG	1	0.935	0.962	30.442	8.745	8.745	0.000	0.000	0.000	0.000
58	A	79	TYR	0	0.048	0.016	28.064	0.105	0.105	0.000	0.000	0.000	0.000
59	A	80	ALA	0	-0.054	-0.023	34.694	0.174	0.174	0.000	0.000	0.000	0.000
60	A	81	ASN	0	0.018	-0.005	36.942	0.201	0.201	0.000	0.000	0.000	0.000
61	A	82	LYS	1	0.981	0.982	39.753	7.998	7.998	0.000	0.000	0.000	0.000
62	A	83	ARG	1	0.995	0.994	39.951	7.286	7.286	0.000	0.000	0.000	0.000
63	A	84	PHE	0	0.088	0.029	37.216	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	85	ARG	1	0.998	1.024	34.080	9.120	9.120	0.000	0.000	0.000	0.000
65	A	86	LYS	1	0.920	0.964	33.714	7.954	7.954	0.000	0.000	0.000	0.000
66	A	87	ALA	0	-0.017	-0.005	33.460	-0.125	-0.125	0.000	0.000	0.000	0.000
67	A	88	GLN	0	0.058	0.033	30.023	0.115	0.115	0.000	0.000	0.000	0.000
68	A	89	CYS	0	-0.054	-0.006	28.856	-0.262	-0.262	0.000	0.000	0.000	0.000
69	A	90	PRO	0	0.069	0.039	24.760	0.223	0.223	0.000	0.000	0.000	0.000
70	A	91	ILE	0	0.051	0.022	24.764	0.377	0.377	0.000	0.000	0.000	0.000
71	A	92	VAL	0	0.071	0.040	23.317	0.415	0.415	0.000	0.000	0.000	0.000
72	A	93	GLU	-1	-0.739	-0.837	26.153	-11.296	-11.296	0.000	0.000	0.000	0.000
73	A	94	ARG	1	0.811	0.898	28.370	9.945	9.945	0.000	0.000	0.000	0.000
74	A	95	LEU	0	0.086	0.054	28.532	0.375	0.375	0.000	0.000	0.000	0.000
75	A	96	THR	0	-0.059	-0.036	27.924	0.293	0.293	0.000	0.000	0.000	0.000
76	A	97	ASN	0	0.022	-0.022	30.983	0.188	0.188	0.000	0.000	0.000	0.000
77	A	98	SER	0	-0.022	-0.013	33.854	0.302	0.302	0.000	0.000	0.000	0.000
78	A	99	LEU	0	0.077	0.020	31.683	0.274	0.274	0.000	0.000	0.000	0.000
79	A	100	MET	0	-0.097	-0.020	34.844	0.128	0.128	0.000	0.000	0.000	0.000
80	A	101	MET	0	0.015	0.026	37.336	0.195	0.195	0.000	0.000	0.000	0.000
81	A	102	ASN	0	0.045	0.020	40.746	-0.141	-0.141	0.000	0.000	0.000	0.000
82	A	103	GLY	0	0.065	0.033	42.591	-0.128	-0.128	0.000	0.000	0.000	0.000
83	A	104	ARG	1	0.947	0.979	42.034	7.369	7.369	0.000	0.000	0.000	0.000
84	A	105	ASN	0	-0.075	-0.054	35.880	-0.158	-0.158	0.000	0.000	0.000	0.000
85	A	106	ASN	0	0.067	0.060	38.373	-0.299	-0.299	0.000	0.000	0.000	0.000
86	A	107	GLY	0	0.023	0.015	37.576	0.035	0.035	0.000	0.000	0.000	0.000
87	A	108	LYS	1	0.877	0.916	34.893	7.937	7.937	0.000	0.000	0.000	0.000
88	A	109	LYS	1	0.920	0.956	29.145	10.703	10.703	0.000	0.000	0.000	0.000
89	A	110	LEU	0	0.000	0.007	28.572	-0.245	-0.245	0.000	0.000	0.000	0.000
90	A	111	LYS	1	0.956	0.979	29.126	8.582	8.582	0.000	0.000	0.000	0.000
91	A	112	ALA	0	0.025	0.027	30.516	-0.171	-0.171	0.000	0.000	0.000	0.000
92	A	113	VAL	0	0.030	0.009	24.969	-0.154	-0.154	0.000	0.000	0.000	0.000
93	A	114	ARG	1	0.943	0.977	25.177	11.639	11.639	0.000	0.000	0.000	0.000
94	A	115	ILE	0	-0.010	0.003	26.970	-0.163	-0.163	0.000	0.000	0.000	0.000
95	A	116	VAL	0	0.036	0.013	25.117	-0.084	-0.084	0.000	0.000	0.000	0.000
96	A	117	LYS	1	0.903	0.964	18.523	16.245	16.245	0.000	0.000	0.000	0.000
97	A	118	HIS	0	0.054	0.023	23.642	-0.508	-0.508	0.000	0.000	0.000	0.000
98	A	119	THR	0	-0.066	-0.035	25.987	0.054	0.054	0.000	0.000	0.000	0.000
99	A	120	LEU	0	-0.031	-0.013	21.876	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	121	GLU	-1	-0.859	-0.933	19.517	-16.461	-16.461	0.000	0.000	0.000	0.000
101	A	122	ILE	0	-0.023	-0.004	22.757	-0.092	-0.092	0.000	0.000	0.000	0.000
102	A	123	ILE	0	-0.038	-0.033	24.179	0.140	0.140	0.000	0.000	0.000	0.000
103	A	124	ASN	0	-0.012	-0.017	19.313	-0.046	-0.046	0.000	0.000	0.000	0.000
104	A	125	VAL	0	0.003	0.014	21.872	-0.215	-0.215	0.000	0.000	0.000	0.000
105	A	126	LEU	0	-0.071	-0.016	24.063	0.428	0.428	0.000	0.000	0.000	0.000
106	A	127	THR	0	-0.093	-0.062	24.936	0.324	0.324	0.000	0.000	0.000	0.000
107	A	128	ASP	-1	-0.870	-0.925	19.724	-14.890	-14.890	0.000	0.000	0.000	0.000
108	A	129	GLN	0	-0.027	-0.016	20.427	0.530	0.530	0.000	0.000	0.000	0.000
109	A	130	ASN	0	0.055	0.035	17.518	-0.704	-0.704	0.000	0.000	0.000	0.000
110	A	131	PRO	0	0.029	0.014	19.469	0.871	0.871	0.000	0.000	0.000	0.000
111	A	132	LEU	0	-0.038	-0.032	19.256	0.834	0.834	0.000	0.000	0.000	0.000
112	A	133	GLN	0	0.006	-0.007	22.690	0.157	0.157	0.000	0.000	0.000	0.000
113	A	134	VAL	0	0.052	0.029	24.536	0.587	0.587	0.000	0.000	0.000	0.000
114	A	135	VAL	0	-0.033	-0.019	26.458	0.557	0.557	0.000	0.000	0.000	0.000
115	A	136	VAL	0	-0.016	-0.009	25.790	0.493	0.493	0.000	0.000	0.000	0.000
116	A	137	ASP	-1	-0.772	-0.878	28.050	-10.742	-10.742	0.000	0.000	0.000	0.000
117	A	138	ALA	0	-0.003	0.003	30.542	0.445	0.445	0.000	0.000	0.000	0.000
118	A	139	ILE	0	-0.077	-0.039	30.086	0.401	0.401	0.000	0.000	0.000	0.000
119	A	140	ILE	0	-0.037	-0.010	30.665	0.298	0.298	0.000	0.000	0.000	0.000
120	A	141	ASN	0	-0.045	-0.029	34.509	0.334	0.334	0.000	0.000	0.000	0.000
121	A	142	SER	0	-0.037	-0.031	36.360	0.292	0.292	0.000	0.000	0.000	0.000
122	A	143	GLY	0	-0.016	-0.004	38.376	0.179	0.179	0.000	0.000	0.000	0.000
123	A	144	PRO	0	0.003	0.005	40.002	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	145	ARG	1	0.822	0.888	40.084	7.514	7.514	0.000	0.000	0.000	0.000
125	A	146	GLU	-1	-0.860	-0.926	44.696	-6.397	-6.397	0.000	0.000	0.000	0.000
126	A	147	ASP	-1	-0.795	-0.908	47.405	-6.842	-6.842	0.000	0.000	0.000	0.000
127	A	148	THR	0	-0.032	0.004	49.807	0.124	0.124	0.000	0.000	0.000	0.000
128	A	149	THR	0	-0.014	0.005	52.195	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	150	ARG	1	0.935	0.962	54.570	5.469	5.469	0.000	0.000	0.000	0.000
130	A	151	VAL	0	0.006	0.001	57.954	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	152	GLY	0	0.017	0.004	60.570	0.054	0.054	0.000	0.000	0.000	0.000
132	A	153	GLY	0	-0.002	-0.015	63.812	0.049	0.049	0.000	0.000	0.000	0.000
133	A	154	GLY	0	0.037	0.029	66.269	0.065	0.065	0.000	0.000	0.000	0.000
134	A	155	GLY	0	-0.003	-0.007	67.419	0.046	0.046	0.000	0.000	0.000	0.000
135	A	156	ALA	0	0.010	0.022	66.691	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	157	ALA	0	-0.027	-0.015	61.872	-0.061	-0.061	0.000	0.000	0.000	0.000
137	A	158	ARG	1	0.941	0.984	61.105	5.147	5.147	0.000	0.000	0.000	0.000
138	A	159	ARG	1	0.885	0.899	53.859	5.846	5.846	0.000	0.000	0.000	0.000
139	A	160	GLN	0	0.043	0.019	57.321	0.160	0.160	0.000	0.000	0.000	0.000
140	A	161	ALA	0	0.017	0.020	52.713	-0.082	-0.082	0.000	0.000	0.000	0.000
141	A	162	VAL	0	-0.033	-0.018	50.163	0.078	0.078	0.000	0.000	0.000	0.000
142	A	163	ASP	-1	-0.841	-0.907	47.321	-6.625	-6.625	0.000	0.000	0.000	0.000
143	A	164	VAL	0	-0.067	-0.026	43.597	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	165	SER	0	0.016	-0.003	42.722	-0.245	-0.245	0.000	0.000	0.000	0.000
145	A	166	PRO	0	0.109	0.044	37.721	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	167	LEU	0	-0.014	-0.005	37.483	-0.126	-0.126	0.000	0.000	0.000	0.000
147	A	168	ARG	1	0.862	0.940	38.778	6.975	6.975	0.000	0.000	0.000	0.000
148	A	169	ARG	1	0.902	0.953	37.828	8.133	8.133	0.000	0.000	0.000	0.000
149	A	170	VAL	0	0.067	0.047	33.808	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	171	ASN	0	-0.062	-0.045	36.676	-0.277	-0.277	0.000	0.000	0.000	0.000
151	A	172	GLN	0	-0.008	-0.004	38.393	0.045	0.045	0.000	0.000	0.000	0.000
152	A	173	SER	0	0.059	0.038	36.207	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	174	ILE	0	0.028	0.004	32.738	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	175	ALA	0	-0.027	-0.007	35.881	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	176	LEU	0	-0.017	-0.003	39.127	0.080	0.080	0.000	0.000	0.000	0.000
156	A	177	LEU	0	0.059	0.031	33.514	0.079	0.079	0.000	0.000	0.000	0.000
157	A	178	THR	0	-0.033	-0.027	34.871	0.085	0.085	0.000	0.000	0.000	0.000
158	A	179	ILE	0	-0.078	-0.039	37.392	0.127	0.127	0.000	0.000	0.000	0.000
159	A	180	GLY	0	0.062	0.032	40.150	0.154	0.154	0.000	0.000	0.000	0.000
160	A	181	ALA	0	0.024	0.012	36.211	0.080	0.080	0.000	0.000	0.000	0.000
161	A	182	ARG	1	0.735	0.860	38.147	8.236	8.236	0.000	0.000	0.000	0.000
162	A	183	GLU	-1	-0.900	-0.926	40.477	-6.844	-6.844	0.000	0.000	0.000	0.000
163	A	184	ALA	0	0.038	0.025	39.707	0.093	0.093	0.000	0.000	0.000	0.000
164	A	185	ALA	0	0.009	0.005	38.486	0.026	0.026	0.000	0.000	0.000	0.000
165	A	186	PHE	0	-0.069	-0.045	40.396	0.091	0.091	0.000	0.000	0.000	0.000
166	A	187	ARG	1	0.912	0.962	44.005	6.809	6.809	0.000	0.000	0.000	0.000
167	A	188	ASN	0	0.043	0.023	40.856	0.047	0.047	0.000	0.000	0.000	0.000
168	A	189	ILE	0	0.048	0.026	38.753	-0.093	-0.093	0.000	0.000	0.000	0.000
169	A	190	LYS	1	0.861	0.944	35.883	8.539	8.539	0.000	0.000	0.000	0.000
170	A	191	THR	0	0.028	0.005	33.521	0.009	0.009	0.000	0.000	0.000	0.000
171	A	192	ILE	0	0.030	-0.009	34.397	-0.129	-0.129	0.000	0.000	0.000	0.000
172	A	193	ALA	0	-0.010	0.006	29.498	0.007	0.007	0.000	0.000	0.000	0.000
173	A	194	GLU	-1	-0.822	-0.909	31.189	-10.451	-10.451	0.000	0.000	0.000	0.000
174	A	195	THR	0	-0.057	-0.039	32.659	0.161	0.161	0.000	0.000	0.000	0.000
175	A	196	LEU	0	-0.025	-0.016	31.242	0.104	0.104	0.000	0.000	0.000	0.000
176	A	197	ALA	0	0.041	0.017	29.651	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	198	GLU	-1	-0.856	-0.914	31.223	-9.126	-9.126	0.000	0.000	0.000	0.000
178	A	199	GLU	-1	-0.783	-0.874	34.391	-8.158	-8.158	0.000	0.000	0.000	0.000
179	A	200	LEU	0	-0.020	-0.016	29.078	0.069	0.069	0.000	0.000	0.000	0.000
180	A	201	ILE	0	0.034	0.019	28.852	-0.067	-0.067	0.000	0.000	0.000	0.000
181	A	202	ASN	0	-0.048	-0.030	32.494	0.223	0.223	0.000	0.000	0.000	0.000
182	A	203	ALA	0	-0.001	0.000	34.540	0.176	0.176	0.000	0.000	0.000	0.000
183	A	204	ALA	0	0.005	0.010	30.389	0.102	0.102	0.000	0.000	0.000	0.000
184	A	205	LYS	1	0.926	0.965	29.534	10.329	10.329	0.000	0.000	0.000	0.000
185	A	206	GLY	0	0.018	0.011	34.118	0.220	0.220	0.000	0.000	0.000	0.000
186	A	207	SER	0	-0.003	-0.002	37.291	0.182	0.182	0.000	0.000	0.000	0.000
187	A	208	SER	0	-0.030	-0.038	40.205	0.107	0.107	0.000	0.000	0.000	0.000
188	A	209	THR	0	0.014	0.015	39.950	0.152	0.152	0.000	0.000	0.000	0.000
189	A	210	SER	0	-0.018	-0.028	38.569	0.144	0.144	0.000	0.000	0.000	0.000
190	A	211	TYR	0	-0.048	-0.068	40.677	0.201	0.201	0.000	0.000	0.000	0.000
191	A	212	ALA	0	-0.053	-0.024	39.095	0.167	0.167	0.000	0.000	0.000	0.000
192	A	213	ILE	0	-0.005	0.011	38.429	0.096	0.096	0.000	0.000	0.000	0.000
193	A	214	LYS	1	0.872	0.958	41.884	7.344	7.344	0.000	0.000	0.000	0.000
194	A	215	LYS	1	1.001	1.001	44.548	7.295	7.295	0.000	0.000	0.000	0.000
195	A	216	LYS	0	0.026	0.062	41.209	0.157	0.157	0.000	0.000	0.000	0.000
196	A	217	ASP	-1	-0.782	-0.882	44.901	-7.006	-7.006	0.000	0.000	0.000	0.000
197	A	218	GLU	-1	-0.969	-0.991	46.882	-6.468	-6.468	0.000	0.000	0.000	0.000
198	A	219	LEU	0	-0.054	-0.017	46.303	0.163	0.163	0.000	0.000	0.000	0.000
199	A	220	GLU	-1	-0.724	-0.868	45.125	-7.015	-7.015	0.000	0.000	0.000	0.000
200	A	221	ARG	1	0.771	0.876	47.209	6.744	6.744	0.000	0.000	0.000	0.000
201	A	222	VAL	0	0.007	0.007	52.324	0.132	0.132	0.000	0.000	0.000	0.000
202	A	223	ALA	0	-0.024	-0.006	51.300	0.136	0.136	0.000	0.000	0.000	0.000
203	A	224	LYS	1	0.975	0.982	49.249	6.485	6.485	0.000	0.000	0.000	0.000
204	A	225	SER	0	-0.074	-0.032	54.507	0.104	0.104	0.000	0.000	0.000	0.000
205	A	226	ASN	0	-0.116	-0.075	56.851	0.179	0.179	0.000	0.000	0.000	0.000
206	A	227	ARG	0	-0.017	0.007	52.413	0.444	0.444	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:22:PHE)