FMO DATABASE

FMODB ID: G75L1

Calculation Name: 4V6X-A-Other547

Preferred Name: Elongation factor 2

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4V6X

Chain ID: A

ChEMBL ID: CHEMBL1795108

UniProt ID: P13639

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2813365.11731
FMO2-HF: Nuclear repulsion	2719205.418285
FMO2-HF: Total energy	-94159.699025
FMO2-MP2: Total energy	-94435.533213

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:20:LYS)

Summations of interaction energy for fragment #1(A:20:LYS)

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.
710.443	705.595	5.528	4.238	-4.918	-0.029

Interaction energy analysis for fragmet #1(A:20:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.779 / q_NPA : 1.895

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	22	ARG	1	1.114	1.061	2.643	59.932	53.295	0.020	7.053	-0.436	-0.005
4	A	23	ARG	1	1.014	0.980	3.688	37.034	37.679	0.006	-0.268	-0.383	-0.002
5	A	24	ASN	0	0.010	-0.012	2.068	-7.337	-7.424	3.361	-1.634	-1.640	-0.015
6	A	25	PHE	0	-0.010	0.001	3.911	-7.842	-7.246	0.001	-0.155	-0.442	-0.001
7	A	26	ALA	0	0.084	0.038	4.991	4.010	4.035	-0.001	-0.006	-0.018	0.000
9	A	28	LEU	0	-0.048	-0.028	2.134	2.100	2.710	2.141	-0.752	-1.999	-0.006
8	A	27	GLU	-1	-0.771	-0.880	5.074	-68.304	-68.304	0.000	0.000	0.000	0.000
10	A	29	LYS	1	0.965	0.990	5.541	49.398	49.398	0.000	0.000	0.000	0.000
11	A	30	ILE	0	0.042	0.016	8.841	4.485	4.485	0.000	0.000	0.000	0.000
12	A	31	LYS	1	0.974	0.989	6.295	71.211	71.211	0.000	0.000	0.000	0.000
13	A	32	ARG	1	0.920	0.961	5.871	64.440	64.440	0.000	0.000	0.000	0.000
14	A	33	LEU	0	0.038	0.019	11.158	2.882	2.882	0.000	0.000	0.000	0.000
15	A	34	ARG	1	0.996	1.000	12.441	41.658	41.658	0.000	0.000	0.000	0.000
16	A	35	LYS	1	0.998	1.003	12.643	43.811	43.811	0.000	0.000	0.000	0.000
17	A	36	LYS	1	0.958	0.986	15.698	31.158	31.158	0.000	0.000	0.000	0.000
18	A	37	PHE	0	0.027	0.006	17.605	1.540	1.540	0.000	0.000	0.000	0.000
19	A	38	ALA	0	0.052	0.031	18.853	1.531	1.531	0.000	0.000	0.000	0.000
20	A	39	GLN	0	0.051	0.022	20.099	1.277	1.277	0.000	0.000	0.000	0.000
21	A	40	LYS	1	0.898	0.951	21.729	24.674	24.674	0.000	0.000	0.000	0.000
22	A	41	MET	0	0.056	0.023	23.436	0.825	0.825	0.000	0.000	0.000	0.000
23	A	42	LEU	0	0.036	0.030	24.649	1.110	1.110	0.000	0.000	0.000	0.000
24	A	43	ARG	1	0.889	0.928	26.019	22.053	22.053	0.000	0.000	0.000	0.000
25	A	44	LYS	0	0.015	0.004	27.561	0.665	0.665	0.000	0.000	0.000	0.000
26	A	45	ALA	0	0.032	0.025	29.286	0.747	0.747	0.000	0.000	0.000	0.000
27	A	46	ARG	1	0.915	0.956	29.851	20.511	20.511	0.000	0.000	0.000	0.000
28	A	47	ARG	1	0.949	0.964	32.103	18.311	18.311	0.000	0.000	0.000	0.000
29	A	48	LYS	1	0.993	1.004	32.307	18.803	18.803	0.000	0.000	0.000	0.000
30	A	49	LEU	0	0.053	0.033	35.136	0.485	0.485	0.000	0.000	0.000	0.000
31	A	50	ILE	0	-0.022	-0.023	35.166	0.388	0.388	0.000	0.000	0.000	0.000
32	A	51	TYR	0	0.007	0.013	38.346	0.379	0.379	0.000	0.000	0.000	0.000
33	A	52	GLU	-1	-0.829	-0.912	39.880	-14.490	-14.490	0.000	0.000	0.000	0.000
34	A	53	LYS	1	0.841	0.913	39.202	15.701	15.701	0.000	0.000	0.000	0.000
35	A	54	ALA	0	0.010	0.007	42.578	0.365	0.365	0.000	0.000	0.000	0.000
36	A	55	LYS	1	0.868	0.926	44.026	14.315	14.315	0.000	0.000	0.000	0.000
37	A	56	HIS	0	-0.049	-0.027	45.688	0.221	0.221	0.000	0.000	0.000	0.000
38	A	57	TYR	0	-0.002	-0.050	42.984	0.257	0.257	0.000	0.000	0.000	0.000
39	A	58	HIS	0	0.008	0.019	48.614	0.258	0.258	0.000	0.000	0.000	0.000
40	A	59	LYS	1	0.939	0.972	50.435	12.134	12.134	0.000	0.000	0.000	0.000
41	A	60	GLU	-1	-0.854	-0.917	50.793	-12.115	-12.115	0.000	0.000	0.000	0.000
42	A	61	TYR	0	0.012	-0.030	49.368	0.255	0.255	0.000	0.000	0.000	0.000
43	A	62	ARG	1	0.947	0.986	54.701	11.402	11.402	0.000	0.000	0.000	0.000
44	A	63	GLN	0	-0.019	-0.013	56.073	0.096	0.096	0.000	0.000	0.000	0.000
45	A	64	MET	0	0.013	-0.003	55.659	0.142	0.142	0.000	0.000	0.000	0.000
46	A	65	TYR	0	0.010	0.004	58.789	0.169	0.169	0.000	0.000	0.000	0.000
47	A	66	ARG	1	0.937	0.957	60.367	10.464	10.464	0.000	0.000	0.000	0.000
48	A	67	THR	0	0.017	0.017	61.608	0.225	0.225	0.000	0.000	0.000	0.000
49	A	68	GLU	-1	-0.795	-0.891	62.999	-9.758	-9.758	0.000	0.000	0.000	0.000
50	A	69	ILE	0	-0.025	-0.005	64.628	0.195	0.195	0.000	0.000	0.000	0.000
51	A	70	ARG	1	0.853	0.932	65.939	9.384	9.384	0.000	0.000	0.000	0.000
52	A	71	MET	0	0.042	0.027	65.058	0.198	0.198	0.000	0.000	0.000	0.000
53	A	72	ALA	0	0.042	0.025	69.628	0.152	0.152	0.000	0.000	0.000	0.000
54	A	73	ARG	1	0.902	0.932	69.886	9.138	9.138	0.000	0.000	0.000	0.000
55	A	74	MET	0	-0.015	0.002	71.866	0.099	0.099	0.000	0.000	0.000	0.000
56	A	75	ALA	0	0.027	0.015	73.708	0.105	0.105	0.000	0.000	0.000	0.000
57	A	76	ARG	1	0.995	0.991	75.598	8.515	8.515	0.000	0.000	0.000	0.000
58	A	77	LYS	1	0.914	0.961	77.155	8.196	8.196	0.000	0.000	0.000	0.000
59	A	78	ALA	0	-0.009	0.002	77.888	0.080	0.080	0.000	0.000	0.000	0.000
60	A	79	GLY	0	0.033	0.034	79.702	0.078	0.078	0.000	0.000	0.000	0.000
61	A	80	ASN	0	-0.019	-0.002	77.614	0.102	0.102	0.000	0.000	0.000	0.000
62	A	81	PHE	0	0.006	-0.012	76.537	-0.073	-0.073	0.000	0.000	0.000	0.000
63	A	82	TYR	0	-0.071	-0.049	66.226	0.008	0.008	0.000	0.000	0.000	0.000
64	A	83	VAL	0	0.025	0.015	70.962	0.001	0.001	0.000	0.000	0.000	0.000
65	A	84	PRO	0	-0.006	-0.011	66.591	-0.112	-0.112	0.000	0.000	0.000	0.000
66	A	85	ALA	0	-0.023	-0.008	63.570	0.026	0.026	0.000	0.000	0.000	0.000
67	A	86	GLU	-1	-0.849	-0.922	64.940	-9.453	-9.453	0.000	0.000	0.000	0.000
68	A	87	PRO	0	-0.024	-0.005	61.883	-0.237	-0.237	0.000	0.000	0.000	0.000
69	A	88	LYS	1	0.963	0.970	57.841	10.413	10.413	0.000	0.000	0.000	0.000
70	A	89	LEU	0	-0.054	-0.019	54.014	-0.180	-0.180	0.000	0.000	0.000	0.000
71	A	90	ALA	0	0.053	0.034	57.824	0.164	0.164	0.000	0.000	0.000	0.000
72	A	91	PHE	0	-0.039	-0.026	52.343	-0.260	-0.260	0.000	0.000	0.000	0.000
73	A	92	VAL	0	0.011	-0.001	56.565	0.255	0.255	0.000	0.000	0.000	0.000
74	A	93	ILE	0	0.029	0.012	56.608	-0.275	-0.275	0.000	0.000	0.000	0.000
75	A	94	ARG	1	0.852	0.918	57.801	10.932	10.932	0.000	0.000	0.000	0.000
76	A	95	ILE	0	-0.016	-0.009	59.585	-0.129	-0.129	0.000	0.000	0.000	0.000
77	A	96	ARG	1	0.938	0.981	62.394	9.436	9.436	0.000	0.000	0.000	0.000
78	A	97	GLY	0	0.037	0.022	61.145	-0.200	-0.200	0.000	0.000	0.000	0.000
79	A	98	ILE	0	-0.041	-0.032	58.390	0.105	0.105	0.000	0.000	0.000	0.000
80	A	99	ASN	0	0.005	0.000	61.908	-0.077	-0.077	0.000	0.000	0.000	0.000
81	A	100	GLY	0	0.091	0.050	64.661	0.070	0.070	0.000	0.000	0.000	0.000
82	A	101	VAL	0	-0.079	-0.019	62.665	0.070	0.070	0.000	0.000	0.000	0.000
83	A	102	SER	0	0.099	0.042	66.027	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	103	PRO	0	0.057	0.015	64.684	-0.151	-0.151	0.000	0.000	0.000	0.000
85	A	104	LYS	1	1.007	1.000	64.014	9.086	9.086	0.000	0.000	0.000	0.000
86	A	105	VAL	0	0.034	0.029	63.824	-0.097	-0.097	0.000	0.000	0.000	0.000
87	A	106	ARG	1	0.949	0.980	60.211	10.136	10.136	0.000	0.000	0.000	0.000
88	A	107	LYS	1	0.931	0.962	57.501	10.748	10.748	0.000	0.000	0.000	0.000
89	A	108	VAL	0	0.052	0.030	58.877	-0.222	-0.222	0.000	0.000	0.000	0.000
90	A	109	LEU	0	0.004	0.002	58.630	-0.193	-0.193	0.000	0.000	0.000	0.000
91	A	110	GLN	0	-0.018	0.001	54.272	-0.064	-0.064	0.000	0.000	0.000	0.000
92	A	111	LEU	0	-0.012	-0.008	54.298	-0.274	-0.274	0.000	0.000	0.000	0.000
93	A	112	LEU	0	0.007	0.009	54.210	-0.211	-0.211	0.000	0.000	0.000	0.000
94	A	113	ARG	1	0.846	0.914	48.153	12.520	12.520	0.000	0.000	0.000	0.000
95	A	114	LEU	0	-0.008	0.017	52.635	-0.174	-0.174	0.000	0.000	0.000	0.000
96	A	115	ARG	1	0.909	0.944	47.354	13.040	13.040	0.000	0.000	0.000	0.000
97	A	116	GLN	0	0.037	0.021	51.571	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	117	ILE	0	0.029	0.019	55.912	0.010	0.010	0.000	0.000	0.000	0.000
99	A	118	PHE	0	0.025	-0.004	56.192	-0.137	-0.137	0.000	0.000	0.000	0.000
100	A	119	ASN	0	-0.003	0.007	51.836	-0.263	-0.263	0.000	0.000	0.000	0.000
101	A	120	GLY	0	0.055	0.023	52.981	0.268	0.268	0.000	0.000	0.000	0.000
102	A	121	THR	0	-0.087	-0.044	51.184	-0.279	-0.279	0.000	0.000	0.000	0.000
103	A	122	PHE	0	0.079	0.044	49.942	0.221	0.221	0.000	0.000	0.000	0.000
104	A	123	VAL	0	-0.012	-0.003	53.480	-0.145	-0.145	0.000	0.000	0.000	0.000
105	A	124	LYS	1	0.966	1.002	53.946	11.734	11.734	0.000	0.000	0.000	0.000
106	A	125	LEU	0	-0.038	-0.011	56.385	0.065	0.065	0.000	0.000	0.000	0.000
107	A	126	ASN	0	0.061	0.012	58.979	0.106	0.106	0.000	0.000	0.000	0.000
108	A	127	LYS	1	1.010	1.015	61.603	9.281	9.281	0.000	0.000	0.000	0.000
109	A	128	ALA	0	0.017	0.004	60.777	0.077	0.077	0.000	0.000	0.000	0.000
110	A	129	SER	0	-0.009	-0.029	58.632	0.029	0.029	0.000	0.000	0.000	0.000
111	A	130	ILE	0	0.021	0.015	61.106	0.007	0.007	0.000	0.000	0.000	0.000
112	A	131	ASN	0	0.032	0.014	64.515	0.204	0.204	0.000	0.000	0.000	0.000
113	A	132	MET	0	-0.032	-0.006	60.423	0.002	0.002	0.000	0.000	0.000	0.000
114	A	133	LEU	0	0.008	-0.013	60.316	0.025	0.025	0.000	0.000	0.000	0.000
115	A	134	ARG	1	0.978	1.004	63.909	8.904	8.904	0.000	0.000	0.000	0.000
116	A	135	ILE	0	-0.042	-0.017	64.581	0.112	0.112	0.000	0.000	0.000	0.000
117	A	136	VAL	0	-0.025	-0.025	61.860	0.022	0.022	0.000	0.000	0.000	0.000
118	A	137	GLU	-1	-0.828	-0.900	65.098	-9.178	-9.178	0.000	0.000	0.000	0.000
119	A	138	PRO	0	0.069	0.024	67.095	-0.060	-0.060	0.000	0.000	0.000	0.000
120	A	139	TYR	0	-0.013	-0.032	63.553	-0.058	-0.058	0.000	0.000	0.000	0.000
121	A	140	ILE	0	-0.047	-0.022	60.718	-0.235	-0.235	0.000	0.000	0.000	0.000
122	A	141	ALA	0	0.015	0.028	62.238	0.176	0.176	0.000	0.000	0.000	0.000
123	A	142	TRP	0	-0.012	-0.025	61.271	-0.284	-0.284	0.000	0.000	0.000	0.000
124	A	143	GLY	0	0.082	0.047	61.154	0.193	0.193	0.000	0.000	0.000	0.000
125	A	144	TYR	0	0.047	0.018	60.349	-0.281	-0.281	0.000	0.000	0.000	0.000
126	A	145	PRO	0	-0.068	-0.009	55.570	0.036	0.036	0.000	0.000	0.000	0.000
127	A	146	ASN	0	0.050	-0.001	57.138	-0.205	-0.205	0.000	0.000	0.000	0.000
128	A	147	LEU	0	0.070	0.044	50.810	-0.140	-0.140	0.000	0.000	0.000	0.000
129	A	148	LYS	1	0.980	0.979	52.535	11.176	11.176	0.000	0.000	0.000	0.000
130	A	149	SER	0	-0.028	-0.014	52.717	-0.168	-0.168	0.000	0.000	0.000	0.000
131	A	150	VAL	0	0.009	0.014	49.431	-0.134	-0.134	0.000	0.000	0.000	0.000
132	A	151	ASN	0	-0.002	0.006	46.799	-0.211	-0.211	0.000	0.000	0.000	0.000
133	A	152	GLU	-1	-0.888	-0.949	48.009	-12.577	-12.577	0.000	0.000	0.000	0.000
134	A	153	LEU	0	-0.025	-0.007	48.841	-0.208	-0.208	0.000	0.000	0.000	0.000
135	A	154	ILE	0	-0.048	-0.034	44.208	-0.277	-0.277	0.000	0.000	0.000	0.000
136	A	155	TYR	0	-0.056	-0.066	43.953	-0.393	-0.393	0.000	0.000	0.000	0.000
137	A	156	LYS	1	0.875	0.940	43.980	12.203	12.203	0.000	0.000	0.000	0.000
138	A	157	ARG	1	0.799	0.886	45.733	12.410	12.410	0.000	0.000	0.000	0.000
139	A	158	GLY	0	0.056	0.043	43.660	0.074	0.074	0.000	0.000	0.000	0.000
140	A	159	TYR	0	-0.038	-0.034	40.961	-0.426	-0.426	0.000	0.000	0.000	0.000
141	A	160	GLY	0	0.035	0.027	39.453	0.315	0.315	0.000	0.000	0.000	0.000
142	A	161	LYS	1	0.790	0.897	39.878	14.024	14.024	0.000	0.000	0.000	0.000
143	A	162	ILE	0	0.017	0.000	33.983	-0.181	-0.181	0.000	0.000	0.000	0.000
144	A	163	ASN	0	0.028	0.008	33.056	-0.215	-0.215	0.000	0.000	0.000	0.000
145	A	164	LYS	1	0.960	0.980	36.591	14.977	14.977	0.000	0.000	0.000	0.000
146	A	165	LYS	1	0.983	0.999	34.055	17.833	17.833	0.000	0.000	0.000	0.000
147	A	166	ARG	1	0.919	0.977	38.991	14.286	14.286	0.000	0.000	0.000	0.000
148	A	167	ILE	0	0.009	0.003	33.943	-0.090	-0.090	0.000	0.000	0.000	0.000
149	A	168	ALA	0	0.060	0.030	37.858	0.277	0.277	0.000	0.000	0.000	0.000
150	A	169	LEU	0	-0.045	-0.020	36.974	-0.508	-0.508	0.000	0.000	0.000	0.000
151	A	170	THR	0	0.047	0.013	34.463	0.107	0.107	0.000	0.000	0.000	0.000
152	A	171	ASP	-1	-0.858	-0.918	31.395	-19.667	-19.667	0.000	0.000	0.000	0.000
153	A	172	ASN	0	0.006	0.003	32.579	-0.255	-0.255	0.000	0.000	0.000	0.000
154	A	173	ALA	0	-0.025	-0.018	29.411	0.063	0.063	0.000	0.000	0.000	0.000
155	A	174	LEU	0	-0.029	-0.007	31.452	-0.163	-0.163	0.000	0.000	0.000	0.000
156	A	175	ILE	0	-0.002	0.008	33.529	0.151	0.151	0.000	0.000	0.000	0.000
157	A	176	ALA	0	0.013	0.001	32.614	0.036	0.036	0.000	0.000	0.000	0.000
158	A	177	ARG	1	0.920	0.970	29.089	19.569	19.569	0.000	0.000	0.000	0.000
159	A	178	SER	0	-0.068	-0.021	32.295	-0.057	-0.057	0.000	0.000	0.000	0.000
160	A	179	LEU	0	-0.005	-0.025	35.679	0.240	0.240	0.000	0.000	0.000	0.000
161	A	180	GLY	0	0.056	0.032	34.817	0.258	0.258	0.000	0.000	0.000	0.000
162	A	181	LYS	1	0.845	0.923	35.904	16.286	16.286	0.000	0.000	0.000	0.000
163	A	182	TYR	-1	-0.902	-0.951	37.175	-15.068	-15.068	0.000	0.000	0.000	0.000
164	A	183	GLY	0	0.016	0.025	38.940	0.441	0.441	0.000	0.000	0.000	0.000
165	A	184	ILE	0	-0.044	-0.044	38.358	-0.356	-0.356	0.000	0.000	0.000	0.000
166	A	185	ILE	0	0.038	0.014	34.113	-0.417	-0.417	0.000	0.000	0.000	0.000
167	A	186	CYS	0	-0.083	-0.019	35.971	-0.306	-0.306	0.000	0.000	0.000	0.000
168	A	187	MET	0	0.062	0.030	38.469	0.219	0.219	0.000	0.000	0.000	0.000
169	A	188	GLU	-1	-0.767	-0.874	41.169	-13.781	-13.781	0.000	0.000	0.000	0.000
170	A	189	ASP	-1	-0.745	-0.852	40.433	-15.088	-15.088	0.000	0.000	0.000	0.000
171	A	190	LEU	0	-0.028	-0.007	40.963	0.222	0.222	0.000	0.000	0.000	0.000
172	A	191	ILE	0	0.010	0.003	43.965	0.328	0.328	0.000	0.000	0.000	0.000
173	A	192	HIS	0	0.039	0.045	46.388	0.327	0.327	0.000	0.000	0.000	0.000
174	A	193	GLU	-1	-0.794	-0.885	46.106	-12.915	-12.915	0.000	0.000	0.000	0.000
175	A	194	ILE	0	-0.053	-0.037	47.550	0.282	0.282	0.000	0.000	0.000	0.000
176	A	195	TYR	0	-0.015	-0.017	49.989	0.312	0.312	0.000	0.000	0.000	0.000
177	A	196	THR	0	-0.036	-0.036	50.548	0.251	0.251	0.000	0.000	0.000	0.000
178	A	197	VAL	0	-0.051	-0.018	52.385	0.213	0.213	0.000	0.000	0.000	0.000
179	A	198	GLY	0	0.055	0.042	50.920	-0.240	-0.240	0.000	0.000	0.000	0.000
180	A	199	LYS	1	0.931	0.938	48.276	12.730	12.730	0.000	0.000	0.000	0.000
181	A	200	ARG	1	0.863	0.944	43.351	14.076	14.076	0.000	0.000	0.000	0.000
182	A	201	PHE	0	-0.014	0.003	46.739	-0.124	-0.124	0.000	0.000	0.000	0.000
183	A	202	LYS	1	0.955	0.983	48.254	12.798	12.798	0.000	0.000	0.000	0.000
184	A	203	GLU	-1	-0.792	-0.899	43.431	-13.517	-13.517	0.000	0.000	0.000	0.000
185	A	204	ALA	0	0.027	0.010	43.684	-0.243	-0.243	0.000	0.000	0.000	0.000
186	A	205	ASN	0	-0.008	-0.015	44.759	-0.211	-0.211	0.000	0.000	0.000	0.000
187	A	206	ASN	0	0.006	0.016	45.495	0.113	0.113	0.000	0.000	0.000	0.000
188	A	207	PHE	0	0.012	0.005	37.707	-0.174	-0.174	0.000	0.000	0.000	0.000
189	A	208	LEU	0	0.021	0.022	42.632	-0.238	-0.238	0.000	0.000	0.000	0.000
190	A	209	TRP	0	-0.024	-0.030	42.454	0.222	0.222	0.000	0.000	0.000	0.000
191	A	210	PRO	0	-0.042	-0.025	45.649	0.081	0.081	0.000	0.000	0.000	0.000
192	A	211	PHE	0	0.030	0.015	47.236	-0.145	-0.145	0.000	0.000	0.000	0.000
193	A	212	LYS	1	0.897	0.945	48.330	12.592	12.592	0.000	0.000	0.000	0.000
194	A	213	LEU	0	-0.036	-0.011	50.401	-0.210	-0.210	0.000	0.000	0.000	0.000
195	A	214	SER	0	0.015	0.007	53.206	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	215	SER	0	0.028	0.003	55.283	0.160	0.160	0.000	0.000	0.000	0.000
197	A	216	PRO	0	-0.044	-0.009	59.031	-0.072	-0.072	0.000	0.000	0.000	0.000
198	A	217	ARG	1	0.985	0.988	59.224	10.515	10.515	0.000	0.000	0.000	0.000
199	A	218	GLY	0	0.066	0.046	62.782	0.088	0.088	0.000	0.000	0.000	0.000
200	A	219	GLY	0	-0.040	-0.020	65.236	-0.120	-0.120	0.000	0.000	0.000	0.000
201	A	220	MET	0	0.066	0.029	66.234	0.050	0.050	0.000	0.000	0.000	0.000
202	A	221	LYS	1	0.971	0.984	69.908	8.463	8.463	0.000	0.000	0.000	0.000
203	A	222	LYS	1	0.989	0.987	72.619	8.371	8.371	0.000	0.000	0.000	0.000
204	A	223	LYS	1	0.977	0.993	64.970	9.738	9.738	0.000	0.000	0.000	0.000
205	A	224	THR	0	-0.083	-0.059	68.560	-0.155	-0.155	0.000	0.000	0.000	0.000
206	A	225	THR	0	0.014	0.045	70.577	0.029	0.029	0.000	0.000	0.000	0.000
207	A	226	HIS	0	0.051	0.020	71.125	-0.135	-0.135	0.000	0.000	0.000	0.000
208	A	227	PHE	0	-0.021	-0.020	68.529	0.027	0.027	0.000	0.000	0.000	0.000
209	A	228	VAL	0	0.024	-0.005	71.277	0.009	0.009	0.000	0.000	0.000	0.000
210	A	229	GLU	-1	-0.902	-0.931	74.704	-8.094	-8.094	0.000	0.000	0.000	0.000
211	A	230	GLY	0	0.024	0.012	75.109	0.070	0.070	0.000	0.000	0.000	0.000
212	A	231	GLY	0	-0.058	-0.027	71.220	-0.050	-0.050	0.000	0.000	0.000	0.000
213	A	232	ASP	-1	-0.945	-0.996	66.521	-9.630	-9.630	0.000	0.000	0.000	0.000
214	A	233	ALA	0	0.004	0.006	66.562	0.073	0.073	0.000	0.000	0.000	0.000
215	A	234	GLY	0	0.061	0.043	66.974	0.092	0.092	0.000	0.000	0.000	0.000
216	A	235	ASN	0	-0.025	-0.012	65.728	-0.273	-0.273	0.000	0.000	0.000	0.000
217	A	236	ARG	1	0.923	0.961	64.108	9.849	9.849	0.000	0.000	0.000	0.000
218	A	237	GLU	-1	-0.870	-0.937	65.125	-9.245	-9.245	0.000	0.000	0.000	0.000
219	A	238	ASP	-1	-0.837	-0.928	63.305	-10.092	-10.092	0.000	0.000	0.000	0.000
220	A	239	GLN	0	0.026	0.011	63.424	-0.277	-0.277	0.000	0.000	0.000	0.000
221	A	240	ILE	0	-0.046	-0.011	59.596	-0.061	-0.061	0.000	0.000	0.000	0.000
222	A	241	ASN	0	-0.046	-0.031	58.758	-0.375	-0.375	0.000	0.000	0.000	0.000
223	A	242	ARG	1	0.925	0.951	59.717	9.505	9.505	0.000	0.000	0.000	0.000
224	A	243	LEU	0	0.006	0.013	60.737	-0.051	-0.051	0.000	0.000	0.000	0.000
225	A	244	ILE	0	0.029	0.012	54.786	-0.091	-0.091	0.000	0.000	0.000	0.000
226	A	245	ARG	1	0.929	0.957	55.454	10.976	10.976	0.000	0.000	0.000	0.000
227	A	246	ARG	1	0.856	0.928	56.846	9.954	9.954	0.000	0.000	0.000	0.000
228	A	247	MET	0	-0.036	0.006	56.540	0.040	0.040	0.000	0.000	0.000	0.000
229	A	248	ASN	-1	-0.805	-0.872	50.202	-12.342	-12.342	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:LYS)