FMO DATABASE

FMODB ID: Q5V6Y

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	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3447477.784947
FMO2-HF: Nuclear repulsion	3344357.641673
FMO2-HF: Total energy	-103120.143274
FMO2-MP2: Total energy	-103422.193237

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:1:MET)

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

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.
347.615	350.558	0.043	-1.114	-1.871	-0.006

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.899

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	3	ARG	1	1.066	1.029	3.519	48.166	50.643	0.037	-0.999	-1.515	-0.007
6	A	6	LYS	1	0.952	0.960	3.592	44.154	44.620	0.006	-0.115	-0.356	0.001
4	A	4	GLY	0	0.069	0.052	5.408	5.681	5.681	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.021	0.004	5.596	-4.977	-4.977	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.997	0.990	7.108	24.423	24.423	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.102	0.059	9.423	0.233	0.233	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.041	-0.014	10.558	-1.243	-1.243	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.998	1.009	7.122	32.326	32.326	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.874	0.910	12.544	14.703	14.703	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.010	-0.001	15.138	-0.523	-0.523	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.014	0.001	12.054	0.131	0.131	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.053	-0.018	14.020	-0.186	-0.186	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.005	-0.002	16.507	0.329	0.329	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.992	1.003	19.371	12.915	12.915	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.000	-0.010	21.983	0.681	0.681	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.025	-0.016	18.529	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.065	-0.018	24.360	0.231	0.231	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.008	0.013	20.316	0.147	0.147	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.820	-0.907	23.694	-12.171	-12.171	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.945	0.963	21.509	11.514	11.514	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.087	0.061	21.180	-0.582	-0.582	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.033	-0.025	22.666	-0.414	-0.414	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.066	0.028	20.156	0.039	0.039	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.025	0.019	13.555	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.005	0.002	11.577	-1.295	-1.295	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.001	-0.005	15.586	1.328	1.328	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.012	-0.022	16.318	-0.975	-0.975	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.897	0.957	10.217	23.333	23.333	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.046	-0.008	16.012	0.259	0.259	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.012	-0.023	16.473	-1.291	-1.291	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.041	-0.026	16.224	-0.177	-0.177	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.020	-0.017	18.726	0.418	0.418	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.018	0.005	22.377	-0.353	-0.353	0.000	0.000	0.000	0.000
36	A	36	HIS	0	0.009	0.012	23.513	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.848	0.888	19.492	12.483	12.483	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.036	0.002	13.846	0.232	0.232	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.964	0.958	14.117	17.614	17.614	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.810	-0.869	19.405	-12.436	-12.436	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.039	0.012	21.225	0.392	0.392	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.006	-0.007	23.220	-0.137	-0.137	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.038	0.005	20.911	0.097	0.097	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.070	0.031	23.163	0.254	0.254	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.039	0.011	22.502	0.341	0.341	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.042	-0.021	21.694	0.242	0.242	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.009	0.002	26.117	0.276	0.276	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.055	0.019	28.962	0.292	0.292	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.951	0.977	24.355	11.957	11.957	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.071	-0.026	25.766	-0.316	-0.316	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.794	0.881	26.975	10.818	10.818	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.024	0.006	31.714	0.206	0.206	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.831	0.943	32.101	9.627	9.627	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.044	0.014	34.486	0.114	0.114	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.035	-0.001	31.123	0.036	0.036	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.007	0.001	31.740	-0.110	-0.110	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.004	0.003	28.676	-0.564	-0.564	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.003	-0.026	25.415	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.817	-0.902	26.458	-10.488	-10.488	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.765	-0.893	28.505	-9.394	-9.394	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.008	-0.002	26.710	0.099	0.099	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.924	0.970	24.562	12.365	12.365	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.924	0.946	28.637	9.881	9.881	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.018	0.015	32.308	0.208	0.208	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.102	-0.056	28.652	0.015	0.015	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.038	-0.029	28.319	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.025	0.025	32.168	0.144	0.144	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.919	0.955	33.007	9.273	9.273	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.005	0.005	35.365	0.130	0.130	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.005	0.017	31.683	0.072	0.072	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.917	0.969	33.541	7.802	7.802	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.007	0.003	28.453	0.040	0.040	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.737	-0.866	32.374	-9.396	-9.396	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.109	0.066	34.420	0.070	0.070	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.807	0.901	34.282	8.301	8.301	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.034	0.015	32.840	-0.328	-0.328	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.870	0.943	28.051	10.007	10.007	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.043	0.028	28.469	0.043	0.043	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.831	-0.906	22.154	-14.172	-14.172	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.045	0.018	22.438	0.246	0.246	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.059	-0.036	18.605	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.057	0.023	20.986	-0.462	-0.462	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.035	-0.010	20.933	0.257	0.257	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.074	0.043	22.929	0.307	0.307	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.001	-0.030	25.310	-0.519	-0.519	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.003	-0.005	27.200	0.352	0.352	0.000	0.000	0.000	0.000
87	A	87	MET	0	0.008	0.011	29.989	0.040	0.040	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.801	-0.866	28.909	-10.251	-10.251	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.015	-0.006	32.456	0.048	0.048	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.063	-0.034	30.276	0.029	0.029	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.028	0.014	34.422	0.189	0.189	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.037	-0.031	34.416	-0.315	-0.315	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.794	-0.878	38.232	-7.636	-7.636	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.918	0.945	41.078	7.334	7.334	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.030	-0.043	39.983	0.050	0.050	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.003	0.022	42.920	0.090	0.090	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.826	-0.882	39.162	-8.028	-8.028	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.027	-0.010	38.958	-0.336	-0.336	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.063	-0.031	35.507	0.116	0.116	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.904	0.970	35.100	7.831	7.831	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.037	-0.018	28.910	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.017	-0.002	32.389	-0.137	-0.137	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.018	-0.014	27.870	-0.120	-0.120	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.816	-0.893	32.626	-8.785	-8.785	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.015	-0.012	33.531	-0.105	-0.105	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.846	0.914	31.602	8.530	8.530	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.027	0.029	29.442	-0.253	-0.253	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.840	0.893	27.864	9.185	9.185	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.030	0.001	25.697	0.302	0.302	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.005	0.007	30.273	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.007	-0.012	33.790	-0.093	-0.093	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.036	-0.023	35.754	0.275	0.275	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.982	0.997	38.213	7.637	7.637	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.043	-0.019	39.361	0.094	0.094	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.031	0.004	42.367	0.022	0.022	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.069	0.041	43.774	-0.166	-0.166	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.771	-0.878	45.611	-6.779	-6.779	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.810	-0.873	42.814	-7.198	-7.198	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.086	-0.069	40.146	-0.201	-0.201	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.855	0.917	39.889	6.678	6.678	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.012	0.009	40.641	-0.041	-0.041	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.753	0.853	31.647	9.384	9.384	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.036	0.027	37.448	0.085	0.085	0.000	0.000	0.000	0.000
124	A	124	CYS	0	-0.097	-0.056	32.974	-0.281	-0.281	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.879	0.958	30.104	10.053	10.053	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.020	-0.002	32.808	-0.329	-0.329	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.851	0.902	24.809	11.304	11.304	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.873	0.944	27.625	10.505	10.505	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.016	0.011	32.482	0.028	0.028	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.013	-0.004	30.637	-0.201	-0.201	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.053	0.041	35.988	0.191	0.191	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.001	0.002	35.582	-0.250	-0.250	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.008	-0.014	34.996	0.181	0.181	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.968	0.961	37.667	7.450	7.450	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.072	0.052	40.352	0.184	0.184	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.033	0.003	39.715	0.108	0.108	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.041	0.033	39.328	-0.249	-0.249	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.015	-0.026	32.391	0.181	0.181	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.028	0.024	35.483	-0.069	-0.069	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.057	-0.033	28.733	-0.169	-0.169	0.000	0.000	0.000	0.000
141	A	141	THR	0	0.053	0.011	31.500	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	HIS	0	-0.020	-0.036	28.501	-0.334	-0.334	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.745	-0.826	27.088	-10.178	-10.178	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.063	-0.043	25.488	0.014	0.014	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.885	0.952	27.612	9.289	9.289	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.014	-0.007	31.157	0.161	0.161	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.006	-0.002	32.810	0.095	0.095	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.961	0.967	36.633	7.994	7.994	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.015	0.000	38.933	0.048	0.048	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.015	0.016	39.375	0.055	0.055	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.790	-0.901	42.154	-6.775	-6.775	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.016	-0.012	44.141	-0.106	-0.106	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.021	-0.004	44.364	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.011	0.016	39.318	-0.122	-0.122	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.857	0.914	39.119	7.338	7.338	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.018	-0.009	32.918	-0.084	-0.084	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.060	-0.036	33.414	-0.120	-0.120	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.756	-0.845	35.793	-7.497	-7.497	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.103	-0.077	36.173	-0.248	-0.248	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.027	0.013	37.858	0.189	0.189	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.003	0.005	38.836	-0.174	-0.174	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.058	-0.031	36.207	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.699	-0.836	39.908	-7.262	-7.262	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.054	-0.040	35.673	-0.297	-0.297	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.923	-0.953	38.389	-8.005	-8.005	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.052	-0.053	40.118	-0.102	-0.102	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.021	-0.001	37.991	-0.040	-0.040	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.909	0.934	38.910	7.383	7.383	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.000	0.010	39.662	-0.124	-0.124	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.002	-0.013	41.950	0.095	0.095	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.821	-0.900	44.508	-6.783	-6.783	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.031	-0.021	42.662	-0.254	-0.254	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.074	-0.036	41.959	0.210	0.210	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.912	0.938	41.708	6.711	6.711	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.040	-0.023	37.357	0.057	0.057	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.819	-0.915	41.693	-6.775	-6.775	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.027	-0.017	44.274	-0.081	-0.081	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.069	0.034	44.890	0.156	0.156	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.052	-0.016	42.636	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.007	0.013	41.818	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.020	-0.011	37.666	-0.146	-0.146	0.000	0.000	0.000	0.000
182	A	182	MET	0	0.036	0.023	34.872	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.033	-0.001	31.272	-0.159	-0.159	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.064	-0.060	29.587	-0.167	-0.167	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.033	0.003	26.908	-0.430	-0.430	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.005	-0.005	25.959	0.311	0.311	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.030	0.005	27.022	0.066	0.066	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.021	0.008	29.187	0.345	0.345	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.061	0.002	26.647	0.213	0.213	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.031	0.003	30.531	0.028	0.028	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.855	0.946	33.539	8.173	8.173	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.033	-0.023	36.225	-0.151	-0.151	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.019	0.014	39.156	0.100	0.100	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.014	0.016	41.585	-0.080	-0.080	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.012	0.001	40.267	-0.121	-0.121	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.004	0.007	42.363	0.092	0.092	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.030	0.001	42.297	0.096	0.096	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.885	0.944	38.987	7.114	7.114	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.791	-0.884	37.569	-7.675	-7.675	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.949	0.970	36.628	7.546	7.546	0.000	0.000	0.000	0.000
201	A	201	HIS	1	0.853	0.924	33.618	8.509	8.509	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.041	0.019	34.050	-0.222	-0.222	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.043	0.041	31.930	-0.058	-0.058	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.042	-0.034	28.123	-0.392	-0.392	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.054	-0.039	24.567	0.051	0.051	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.743	-0.860	30.464	-8.358	-8.358	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.057	-0.033	32.460	-0.341	-0.341	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.029	-0.013	34.561	0.211	0.211	0.000	0.000	0.000	0.000
209	A	209	HIS	0	-0.042	-0.029	36.729	-0.163	-0.163	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.012	-0.011	37.090	0.123	0.123	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.940	0.972	39.997	6.653	6.653	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.774	-0.893	41.707	-6.970	-6.970	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.025	-0.008	43.262	0.126	0.126	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.033	-0.018	44.958	0.235	0.235	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.028	0.025	46.583	0.071	0.071	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.056	-0.034	41.970	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.007	-0.012	42.020	-0.052	-0.052	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.035	-0.030	35.884	-0.151	-0.151	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.073	0.052	35.217	0.031	0.031	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.083	-0.048	31.469	-0.306	-0.306	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.990	0.999	25.340	10.764	10.764	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.049	0.021	30.895	-0.061	-0.061	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.018	0.011	27.332	0.045	0.045	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.039	-0.023	27.108	-0.414	-0.414	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.023	0.039	29.865	0.082	0.082	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.012	0.002	32.331	-0.238	-0.238	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.056	0.036	35.274	0.098	0.098	0.000	0.000	0.000	0.000
228	A	228	ILE	0	0.004	-0.001	37.960	-0.090	-0.090	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.035	0.013	40.610	0.106	0.106	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.937	0.986	44.386	6.429	6.429	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.079	0.033	47.246	-0.051	-0.051	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.005	-0.009	47.969	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.921	0.984	48.155	6.510	6.510	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.001	-0.010	43.222	-0.067	-0.067	0.000	0.000	0.000	0.000
235	A	235	TRP	0	0.030	0.018	43.001	0.184	0.184	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.014	-0.001	38.484	-0.072	-0.072	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.025	-0.010	40.929	0.010	0.010	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.019	0.000	39.897	-0.206	-0.206	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.008	0.018	37.426	0.149	0.149	0.000	0.000	0.000	0.000
240	A	240	ARG	1	1.002	0.983	37.649	8.020	8.020	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.004	-0.011	40.669	-0.168	-0.168	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.946	0.980	41.697	6.806	6.806	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.065	0.033	38.093	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.008	0.013	38.952	-0.082	-0.082	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.860	0.933	32.993	8.590	8.590	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.025	0.023	39.066	0.105	0.105	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.017	-0.026	39.456	-0.223	-0.223	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.026	-0.008	36.735	0.043	0.043	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.003	0.020	39.892	0.038	0.038	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.773	-0.879	43.613	-6.785	-6.785	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.877	-0.938	37.979	-8.072	-8.072	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.873	0.918	42.385	6.692	6.692	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.790	-0.882	43.966	-6.378	-6.378	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.896	0.943	45.014	6.635	6.635	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.844	0.913	39.000	7.652	7.652	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.001	0.008	45.339	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.025	0.018	48.410	0.096	0.096	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.049	-0.002	47.938	0.105	0.105	0.000	0.000	0.000	0.000
259	A	259	LYS	0	0.022	0.012	46.905	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.055	-0.024	49.099	-0.113	-0.113	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.022	-0.020	52.421	0.138	0.138	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.063	-0.033	52.919	0.056	0.056	0.000	0.000	0.000	0.000
263	A	263	GLY	-1	-0.906	-0.948	53.087	-6.028	-6.028	0.000	0.000	0.000	0.000

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