FMO DATABASE

FMODB ID: G7811

Calculation Name: 7LS2-A-Other547

Preferred Name:

Target Type:

Ligand Name: 2-methyl, 7-(3-methyl-pentane), guanosine-5'-monophosphate | (2~{r})-2-azanyl-4-[5-[(2~{s},3~{r},4~{s},5~{r})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid | guanosine-5'-diphosphate | n7-methyl-guanosine-5'-monophosphate | 7-propyl, guanosine-5'-monophosphate | 7-ethyl, guanosine-5'-monophosphate | 6-propyl, guanosine-5'-monophosphate | n(4)-acetylcytidine-5'-monophosphate | 6-ethyl, guanosine-5'-monophosphate | 2n-methylguanosine-5'-monophosphate | 6-methyl, guanosine-5'-monophosphate | 4-isopropyl, uridine-5'-monophosphate | 2'-methyl, 3-propyl, cytidine-5'-monophosphate | 6-hydro-1-methyladenosine-5'-monophosphate | n6-methyladenosine-5'-monophosphate | {3-[4-(2-amino-2-carboxy-ethyl)-1h-imidazol-2-yl]-1-carbamoyl-propyl}-trimethyl-ammonium | pseudouridine-5'-monophosphate | 5-methylcytidine-5'-monophosphate | 4-methyl, cytidine-5'-monophosphate | o2'-methylguanosine-5'-monophosphate | 3-methyluridine-5'-monophoshate | 3-methyl, cytidine-5'-monophosphate | o2'-methylycytidine-5'-monophosphate | o2'-methyluridine 5'-monophosphate | 2'-o-methyladenosine 5'-(dihydrogen phosphate) | n-methyl-lysine | magnesium ion | zinc ion

Ligand 3-letter code: MHG | B8N | GDP | G7M | P7G | E7G | B9B | 4AC | E6G | 2MG | B8W | I4U | B9H | 1MA | 6MZ | DDE | PSU | 5MC | B8T | OMG | UR3 | B8Q | OMC | OMU | A2M | MLZ | MG | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7LS2

Chain ID: A

ChEMBL ID:

UniProt ID:

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	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2546703.749305
FMO2-HF: Nuclear repulsion	2462143.624948
FMO2-HF: Total energy	-84560.124358
FMO2-MP2: Total energy	-84806.209692

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:3:GLY)

Summations of interaction energy for fragment #1(A:3:GLY)

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.
-64.875	-67.146	23.648	-11.753	-9.622	-0.132

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.778 / q_NPA : 0.867

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	5	LEU	0	0.038	0.027	3.594	9.004	11.096	-0.006	-0.986	-1.100	-0.004
6	A	8	LEU	0	-0.067	-0.033	3.165	0.477	1.072	0.054	-0.230	-0.419	-0.002
7	A	9	GLN	0	-0.031	-0.002	3.942	-11.559	-11.337	-0.001	-0.114	-0.106	-0.001
50	A	52	LYS	1	0.941	0.980	3.654	61.281	61.392	-0.001	-0.043	-0.067	0.000
53	A	55	TRP	0	0.013	-0.005	4.186	2.273	2.394	-0.001	-0.015	-0.105	0.000
54	A	56	GLU	-1	-0.788	-0.882	1.770	-142.197	-147.261	19.584	-8.905	-5.616	-0.107
55	A	57	LYS	1	0.844	0.910	4.231	28.055	28.213	-0.001	-0.025	-0.131	0.000
57	A	59	LEU	0	-0.014	-0.014	2.130	-5.371	-6.208	4.014	-1.313	-1.864	-0.017
58	A	60	LEU	0	-0.047	-0.022	4.657	2.360	2.416	-0.001	-0.004	-0.050	0.000
61	A	63	ARG	1	0.947	0.957	3.614	50.572	50.847	0.007	-0.118	-0.164	-0.001
4	A	6	ASP	-1	-0.823	-0.914	5.426	-37.512	-37.512	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.011	-0.016	8.102	0.232	0.232	0.000	0.000	0.000	0.000
8	A	10	MET	0	-0.065	-0.010	5.838	2.860	2.860	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.980	0.983	7.926	27.635	27.635	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.876	-0.943	11.508	-17.674	-17.674	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.924	-0.965	14.890	-17.929	-17.929	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.836	-0.925	10.871	-27.567	-27.567	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.019	0.010	12.251	0.771	0.771	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.025	0.010	14.491	1.033	1.033	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.936	0.980	16.045	17.939	17.939	0.000	0.000	0.000	0.000
16	A	18	PHE	0	0.028	-0.011	11.143	0.578	0.578	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.056	-0.027	16.915	0.819	0.819	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.011	0.006	19.590	0.719	0.719	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.005	0.012	19.504	0.625	0.625	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.019	0.022	21.294	0.363	0.363	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.013	-0.034	15.789	0.026	0.026	0.000	0.000	0.000	0.000
22	A	24	HIS	0	0.030	0.004	16.787	-0.760	-0.760	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.039	-0.019	17.857	0.275	0.275	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.023	0.011	20.115	0.395	0.395	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.067	0.035	20.867	0.483	0.483	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.008	-0.010	24.299	-0.289	-0.289	0.000	0.000	0.000	0.000
27	A	29	ASN	0	-0.018	0.003	26.254	0.416	0.416	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.001	-0.001	21.578	-0.550	-0.550	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.835	-0.909	21.774	-13.519	-13.519	0.000	0.000	0.000	0.000
30	A	32	PHE	0	0.036	0.008	21.736	-0.642	-0.642	0.000	0.000	0.000	0.000
31	A	33	GLN	0	-0.017	0.000	19.137	-0.521	-0.521	0.000	0.000	0.000	0.000
32	A	34	MET	0	-0.024	-0.009	16.156	-1.709	-1.709	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.892	-0.939	17.410	-14.578	-14.578	0.000	0.000	0.000	0.000
34	A	36	GLN	0	-0.016	-0.020	14.011	0.415	0.415	0.000	0.000	0.000	0.000
35	A	37	TYR	0	-0.038	-0.037	11.231	-2.559	-2.559	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.015	-0.001	14.092	-0.590	-0.590	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.048	-0.016	16.390	-0.072	-0.072	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.966	0.982	17.787	13.457	13.457	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.971	1.002	21.582	10.959	10.959	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.928	0.964	24.150	12.853	12.853	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.001	-0.022	26.773	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.864	-0.911	29.676	-10.156	-10.156	0.000	0.000	0.000	0.000
43	A	45	GLY	0	-0.063	-0.045	28.549	0.006	0.006	0.000	0.000	0.000	0.000
44	A	46	ILE	0	-0.013	0.002	23.760	-0.307	-0.307	0.000	0.000	0.000	0.000
45	A	47	TYR	0	0.026	0.008	21.210	0.017	0.017	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.028	-0.006	17.967	-0.318	-0.318	0.000	0.000	0.000	0.000
47	A	49	ILE	0	0.023	0.017	13.870	-0.488	-0.488	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.017	-0.020	11.504	-2.241	-2.241	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.075	0.035	11.444	-2.090	-2.090	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.900	0.954	6.551	19.706	19.706	0.000	0.000	0.000	0.000
52	A	54	THR	0	-0.025	-0.020	8.067	-2.034	-2.034	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.041	0.033	7.106	2.187	2.187	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.039	0.016	6.034	3.900	3.900	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.014	0.002	7.375	2.360	2.360	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.013	0.003	8.647	2.392	2.392	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.009	-0.001	11.423	1.928	1.928	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.040	-0.025	11.404	1.346	1.346	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.035	-0.008	12.574	0.939	0.939	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.073	-0.021	14.200	1.296	1.296	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.940	-0.967	17.638	-14.098	-14.098	0.000	0.000	0.000	0.000
68	A	70	ASN	0	-0.033	-0.016	19.680	0.496	0.496	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.009	0.005	20.365	-0.251	-0.251	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.023	-0.001	21.399	-0.144	-0.144	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.805	-0.912	22.200	-12.394	-12.394	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.050	-0.008	17.826	-0.279	-0.279	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.005	-0.007	20.841	0.608	0.608	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.023	-0.022	19.277	-0.730	-0.730	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.002	-0.004	21.571	0.718	0.718	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.040	-0.020	22.816	-0.699	-0.699	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.033	-0.034	25.048	0.517	0.517	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.832	0.921	24.320	12.820	12.820	0.000	0.000	0.000	0.000
79	A	81	ASN	0	0.096	0.042	27.088	-0.659	-0.659	0.000	0.000	0.000	0.000
80	A	82	THR	0	0.016	-0.007	25.371	-0.078	-0.078	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.005	0.004	23.471	-0.481	-0.481	0.000	0.000	0.000	0.000
82	A	84	GLN	0	0.005	0.007	23.890	-0.248	-0.248	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.855	0.924	26.092	11.436	11.436	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.039	0.022	21.061	-0.085	-0.085	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.029	0.019	21.173	-0.371	-0.371	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.016	-0.006	22.486	-0.157	-0.157	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.823	0.938	22.278	12.254	12.254	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.044	0.011	14.842	-0.178	-0.178	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.023	-0.013	19.921	-0.332	-0.332	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.005	0.003	22.053	0.064	0.064	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.028	-0.005	19.626	0.082	0.082	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.049	-0.041	17.504	-0.776	-0.776	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.006	0.018	19.472	-0.122	-0.122	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.013	0.012	20.153	0.166	0.166	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.001	-0.013	22.290	0.648	0.648	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.034	-0.010	24.204	-0.328	-0.328	0.000	0.000	0.000	0.000
97	A	99	ILE	0	-0.016	-0.012	25.521	0.528	0.528	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.008	-0.004	26.618	-0.391	-0.391	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.006	0.015	28.874	0.370	0.370	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.949	0.957	31.402	8.901	8.901	0.000	0.000	0.000	0.000
101	A	103	PHE	0	0.044	0.035	28.239	0.093	0.093	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.030	-0.016	30.907	0.219	0.219	0.000	0.000	0.000	0.000
103	A	105	PRO	0	-0.018	-0.004	33.005	-0.173	-0.173	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.025	0.012	33.510	0.286	0.286	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.082	-0.045	29.915	0.185	0.185	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.022	-0.006	25.402	-0.126	-0.126	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.020	-0.004	30.560	0.023	0.023	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.082	-0.049	33.568	0.319	0.319	0.000	0.000	0.000	0.000
109	A	111	GLN	0	0.065	0.024	36.373	-0.168	-0.168	0.000	0.000	0.000	0.000
110	A	112	ILE	0	-0.043	-0.017	37.339	0.126	0.126	0.000	0.000	0.000	0.000
111	A	113	GLN	0	0.030	0.032	35.936	0.363	0.363	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.038	0.004	37.517	-0.202	-0.202	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.047	-0.028	34.458	-0.167	-0.167	0.000	0.000	0.000	0.000
114	A	116	PHE	0	-0.031	0.002	32.774	-0.276	-0.276	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.858	0.918	28.548	10.086	10.086	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.877	-0.934	28.383	-10.848	-10.848	0.000	0.000	0.000	0.000
117	A	119	PRO	0	-0.041	-0.002	23.355	-0.090	-0.090	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.975	0.981	20.029	14.421	14.421	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.052	-0.028	14.995	-0.800	-0.800	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.013	0.032	19.107	0.611	0.611	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.028	-0.019	15.661	-1.068	-1.068	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.019	0.011	18.129	0.921	0.921	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.005	-0.021	18.703	-1.108	-1.108	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.868	-0.960	20.479	-13.425	-13.425	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.028	0.019	20.115	0.536	0.536	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.811	0.914	22.829	12.297	12.297	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.022	-0.013	25.929	0.514	0.514	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.757	-0.865	23.761	-12.386	-12.386	0.000	0.000	0.000	0.000
129	A	131	HIS	0	0.013	-0.014	25.546	0.059	0.059	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.014	0.014	27.272	0.127	0.127	0.000	0.000	0.000	0.000
131	A	133	PRO	0	0.018	0.010	25.267	0.041	0.041	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.028	0.023	20.981	-0.190	-0.190	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.056	-0.047	24.806	0.100	0.100	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.749	-0.869	28.033	-9.758	-9.758	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.034	0.010	23.770	0.159	0.159	0.000	0.000	0.000	0.000
136	A	138	SER	0	-0.043	-0.031	25.787	-0.196	-0.196	0.000	0.000	0.000	0.000
137	A	139	TYR	0	-0.073	-0.036	26.669	0.216	0.216	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.004	0.012	26.531	0.243	0.243	0.000	0.000	0.000	0.000
139	A	141	ASN	0	-0.075	-0.035	24.241	0.109	0.109	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.006	0.037	21.522	-0.528	-0.528	0.000	0.000	0.000	0.000
141	A	143	PRO	0	-0.007	0.009	17.309	-0.259	-0.259	0.000	0.000	0.000	0.000
142	A	144	THR	0	0.002	-0.036	17.982	-0.144	-0.144	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.006	-0.012	12.278	-1.591	-1.591	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.022	0.008	15.088	1.148	1.148	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.028	-0.009	14.267	-1.515	-1.515	0.000	0.000	0.000	0.000
146	A	148	CYS	0	-0.062	-0.003	15.612	0.872	0.872	0.000	0.000	0.000	0.000
147	A	149	ASN	0	0.066	0.015	17.043	-1.281	-1.281	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.028	-0.043	19.397	-0.091	-0.091	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.872	-0.925	20.967	-12.456	-12.456	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.014	-0.002	20.533	0.402	0.402	0.000	0.000	0.000	0.000
151	A	153	PRO	0	0.032	0.027	21.402	-0.585	-0.585	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.023	0.003	17.152	-0.201	-0.201	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.869	0.932	20.890	11.618	11.618	0.000	0.000	0.000	0.000
154	A	156	TYR	0	0.020	-0.006	22.667	0.262	0.262	0.000	0.000	0.000	0.000
155	A	157	VAL	0	0.014	0.029	16.646	-0.083	-0.083	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.809	-0.866	16.039	-16.776	-16.776	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.071	-0.043	10.261	-1.898	-1.898	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.032	0.018	13.115	0.541	0.541	0.000	0.000	0.000	0.000
159	A	161	ILE	0	0.014	-0.004	10.221	-2.524	-2.524	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.045	-0.017	10.926	1.546	1.546	0.000	0.000	0.000	0.000
161	A	163	CYS	0	-0.039	-0.026	13.535	-0.930	-0.930	0.000	0.000	0.000	0.000
162	A	164	ASN	0	0.014	0.009	16.101	1.228	1.228	0.000	0.000	0.000	0.000
163	A	165	ASN	0	0.052	0.037	19.802	0.373	0.373	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.930	0.968	21.198	12.532	12.532	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.053	0.030	23.737	0.475	0.475	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.061	0.015	23.022	-0.671	-0.671	0.000	0.000	0.000	0.000
167	A	169	HIS	0	0.017	0.016	23.217	-0.183	-0.183	0.000	0.000	0.000	0.000
168	A	170	SER	0	0.023	0.012	19.330	-0.964	-0.964	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.001	0.007	18.432	-0.991	-0.991	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.022	0.001	18.936	-0.622	-0.622	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.005	0.008	16.107	-0.484	-0.484	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.015	-0.006	11.763	-1.457	-1.457	0.000	0.000	0.000	0.000
173	A	175	TRP	0	0.010	0.003	14.300	-1.574	-1.574	0.000	0.000	0.000	0.000
174	A	176	TRP	0	-0.004	-0.006	15.055	-1.271	-1.271	0.000	0.000	0.000	0.000
175	A	177	MET	0	-0.032	-0.009	10.933	-0.717	-0.717	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.001	0.002	10.610	-2.110	-2.110	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.020	0.005	12.380	-0.715	-0.715	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.857	0.935	10.078	25.555	25.555	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.834	-0.939	7.840	-35.827	-35.827	0.000	0.000	0.000	0.000
180	A	182	VAL	0	0.012	0.000	10.347	-0.628	-0.628	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.027	0.000	12.263	0.688	0.688	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.890	0.957	10.724	24.749	24.749	0.000	0.000	0.000	0.000
183	A	185	MET	0	-0.134	-0.059	5.807	-1.224	-1.224	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.928	0.967	11.158	18.775	18.775	0.000	0.000	0.000	0.000
185	A	187	GLY	0	-0.003	0.013	14.312	1.126	1.126	0.000	0.000	0.000	0.000
186	A	188	THR	0	-0.003	-0.005	15.926	0.563	0.563	0.000	0.000	0.000	0.000
187	A	189	ILE	0	-0.016	0.001	16.183	0.817	0.817	0.000	0.000	0.000	0.000
188	A	190	SER	0	0.008	-0.017	15.556	-1.823	-1.823	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.829	0.903	8.070	31.633	31.633	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.919	-0.926	13.612	-17.125	-17.125	0.000	0.000	0.000	0.000
191	A	193	HIS	0	0.006	0.003	16.263	0.534	0.534	0.000	0.000	0.000	0.000
192	A	194	PRO	0	0.004	-0.004	16.642	-1.130	-1.130	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.054	-0.033	16.751	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.795	-0.910	18.625	-14.474	-14.474	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.043	-0.002	20.677	0.627	0.627	0.000	0.000	0.000	0.000
196	A	198	MET	0	0.051	0.033	20.751	-0.732	-0.732	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.022	-0.021	19.019	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.790	-0.906	20.951	-13.030	-13.030	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.047	-0.021	23.768	0.565	0.565	0.000	0.000	0.000	0.000
200	A	202	TYR	0	-0.029	-0.037	19.319	0.129	0.129	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.003	0.018	21.373	0.032	0.032	0.000	0.000	0.000	0.000
202	A	204	TYR	0	-0.027	-0.010	25.191	0.283	0.283	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.975	0.983	28.011	9.981	9.981	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.836	-0.913	31.393	-9.534	-9.534	0.000	0.000	0.000	0.000
205	A	207	PRO	0	-0.015	-0.020	34.655	0.055	0.055	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.836	-0.923	37.689	-7.767	-7.767	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-1.004	-0.997	34.224	-9.211	-9.211	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.045	-0.020	33.590	-0.075	-0.075	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.925	-0.966	37.095	-7.479	-7.479	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.835	0.916	39.642	8.115	8.115	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.969	-0.987	34.214	-9.465	-9.465	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.991	-1.000	38.355	-8.275	-8.275	0.000	0.000	0.000	0.000
213	A	215	GLN	0	-0.111	-0.055	40.650	0.261	0.261	0.000	0.000	0.000	0.000
214	A	216	ALA	-1	-0.979	-0.959	40.762	-7.491	-7.491	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)