FMO DATABASE

FMODB ID: 4G3GN

Calculation Name: 6SWC-A-Other547

Preferred Name:

Target Type:

Ligand Name: phosphoaminophosphonic acid-guanylate ester | [(2~{r},3~{r},4~{r},5~{r})-5-(4-acetamido-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate | n(4)-acetylcytidine-5'-monophosphate | 6n-dimethyladenosine-5'-monophoshate | 5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate) | n6-methyladenosine-5'-monophosphate | pseudouridine-5'-monophosphate | 5-methylcytidine-5'-monophosphate | 5-methyluridine 5'-monophosphate | [(2~{r},3~{s},4~{r},5~{s})-5-[1-methyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | 3-methyluridine-5'-monophoshate | 4-thiouridine-5'-monophosphate | 5,6-dihydrouridine-5'-monophosphate | o2'-methylycytidine-5'-monophosphate | 2'-o-methyladenosine 5'-(dihydrogen phosphate)

Ligand 3-letter code: GNP | LHH | 4AC | MA6 | 5HM | 6MZ | PSU | 5MC | 5MU | B8H | UR3 | 4SU | H2U | OMC | A2M

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6SWC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9V138

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1999954.364035
FMO2-HF: Nuclear repulsion	1925159.272735
FMO2-HF: Total energy	-74795.0913
FMO2-MP2: Total energy	-75016.761431

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:11:LYS)

Summations of interaction energy for fragment #1(A:11: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.
383.979	388.049	2.126	-1.88	-4.316	-0.007

Interaction energy analysis for fragmet #1(A:11:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.780 / q_NPA : 1.867

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	13	LYS	1	0.981	0.990	2.264	107.239	110.809	2.126	-1.785	-3.912	-0.007
4	A	14	TRP	0	0.013	0.009	4.041	11.615	12.115	0.000	-0.095	-0.404	0.000
5	A	15	LYS	1	0.918	0.948	5.120	74.699	74.699	0.000	0.000	0.000	0.000
6	A	16	LEU	0	0.016	0.019	5.854	4.078	4.078	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.768	0.883	7.967	68.341	68.341	0.000	0.000	0.000	0.000
8	A	18	GLN	0	0.014	0.023	11.044	2.791	2.791	0.000	0.000	0.000	0.000
9	A	19	TRP	0	0.001	-0.021	12.549	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	20	TYR	0	0.017	0.017	16.623	2.042	2.042	0.000	0.000	0.000	0.000
11	A	21	VAL	0	0.036	0.012	19.963	-0.504	-0.504	0.000	0.000	0.000	0.000
12	A	22	ILE	0	-0.037	-0.008	21.690	0.306	0.306	0.000	0.000	0.000	0.000
13	A	23	TYR	0	0.011	0.023	24.930	0.378	0.378	0.000	0.000	0.000	0.000
14	A	24	ALA	0	-0.031	0.002	28.747	-0.117	-0.117	0.000	0.000	0.000	0.000
15	A	25	PRO	0	-0.030	-0.025	31.375	0.154	0.154	0.000	0.000	0.000	0.000
16	A	26	ASP	-1	-0.834	-0.914	34.285	-17.139	-17.139	0.000	0.000	0.000	0.000
17	A	27	PHE	0	-0.060	-0.042	37.305	0.193	0.193	0.000	0.000	0.000	0.000
18	A	28	PHE	0	-0.060	-0.044	35.761	0.362	0.362	0.000	0.000	0.000	0.000
19	A	29	GLY	0	0.029	0.032	37.120	0.038	0.038	0.000	0.000	0.000	0.000
20	A	30	GLY	0	0.000	-0.001	33.540	-0.387	-0.387	0.000	0.000	0.000	0.000
21	A	31	VAL	0	0.009	0.010	31.625	0.102	0.102	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.873	-0.947	26.501	-20.896	-20.896	0.000	0.000	0.000	0.000
23	A	33	VAL	0	-0.076	-0.039	25.959	0.325	0.325	0.000	0.000	0.000	0.000
24	A	34	GLY	0	0.009	0.005	22.670	-0.761	-0.761	0.000	0.000	0.000	0.000
25	A	35	LEU	0	0.035	0.023	18.487	0.027	0.027	0.000	0.000	0.000	0.000
26	A	36	THR	0	-0.042	-0.039	17.222	-0.328	-0.328	0.000	0.000	0.000	0.000
27	A	37	PRO	0	-0.022	0.019	12.165	0.047	0.047	0.000	0.000	0.000	0.000
28	A	38	ALA	0	-0.031	-0.021	13.471	0.313	0.313	0.000	0.000	0.000	0.000
29	A	39	ASP	-1	-0.833	-0.896	9.955	-61.040	-61.040	0.000	0.000	0.000	0.000
30	A	40	ASP	-1	-0.762	-0.880	13.028	-38.669	-38.669	0.000	0.000	0.000	0.000
31	A	41	PRO	0	0.042	0.009	15.959	-0.169	-0.169	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.855	-0.919	18.811	-27.018	-27.018	0.000	0.000	0.000	0.000
33	A	43	LYS	1	0.803	0.895	12.235	43.444	43.444	0.000	0.000	0.000	0.000
34	A	44	VAL	0	-0.118	-0.071	18.299	-0.362	-0.362	0.000	0.000	0.000	0.000
35	A	45	LEU	0	0.091	0.049	20.612	0.929	0.929	0.000	0.000	0.000	0.000
36	A	46	ASN	0	0.021	0.001	23.263	0.744	0.744	0.000	0.000	0.000	0.000
37	A	47	ARG	1	0.824	0.914	15.454	35.247	35.247	0.000	0.000	0.000	0.000
38	A	48	VAL	0	-0.033	-0.024	23.211	1.045	1.045	0.000	0.000	0.000	0.000
39	A	49	VAL	0	0.040	0.030	23.948	-0.907	-0.907	0.000	0.000	0.000	0.000
40	A	50	GLU	-1	-0.875	-0.935	25.516	-19.305	-19.305	0.000	0.000	0.000	0.000
41	A	51	VAL	0	0.090	0.052	26.945	-0.594	-0.594	0.000	0.000	0.000	0.000
42	A	52	THR	0	-0.064	-0.048	29.525	0.792	0.792	0.000	0.000	0.000	0.000
43	A	53	LEU	0	0.033	0.003	32.648	-0.140	-0.140	0.000	0.000	0.000	0.000
44	A	54	LYS	1	0.917	0.965	34.319	17.341	17.341	0.000	0.000	0.000	0.000
45	A	55	ASP	-1	-0.865	-0.938	29.809	-19.906	-19.906	0.000	0.000	0.000	0.000
46	A	56	ILE	0	-0.016	0.001	32.400	-0.242	-0.242	0.000	0.000	0.000	0.000
47	A	57	THR	0	-0.035	-0.021	34.896	0.533	0.533	0.000	0.000	0.000	0.000
48	A	58	GLY	0	-0.006	0.005	36.780	0.384	0.384	0.000	0.000	0.000	0.000
49	A	59	ASP	-1	-0.831	-0.913	38.014	-14.479	-14.479	0.000	0.000	0.000	0.000
50	A	60	PHE	0	-0.015	-0.035	38.378	-0.256	-0.256	0.000	0.000	0.000	0.000
51	A	61	LEU	0	-0.015	-0.002	39.940	-0.187	-0.187	0.000	0.000	0.000	0.000
52	A	62	LYS	1	0.869	0.950	40.071	14.110	14.110	0.000	0.000	0.000	0.000
53	A	63	GLY	0	0.056	0.039	36.244	-0.371	-0.371	0.000	0.000	0.000	0.000
54	A	64	HIS	0	-0.084	-0.036	35.499	-0.287	-0.287	0.000	0.000	0.000	0.000
55	A	65	VAL	0	-0.012	-0.019	37.228	0.068	0.068	0.000	0.000	0.000	0.000
56	A	66	LYS	1	0.879	0.957	31.214	18.644	18.644	0.000	0.000	0.000	0.000
57	A	67	LEU	0	0.046	0.023	32.775	0.537	0.537	0.000	0.000	0.000	0.000
58	A	68	TYR	0	-0.130	-0.092	29.327	-0.202	-0.202	0.000	0.000	0.000	0.000
59	A	69	PHE	0	0.061	0.028	28.940	0.750	0.750	0.000	0.000	0.000	0.000
60	A	70	GLN	0	-0.025	-0.014	27.285	-1.101	-1.101	0.000	0.000	0.000	0.000
61	A	71	VAL	0	0.007	0.006	23.745	0.671	0.671	0.000	0.000	0.000	0.000
62	A	72	TYR	0	-0.028	-0.013	27.095	0.117	0.117	0.000	0.000	0.000	0.000
63	A	73	ASP	-1	-0.823	-0.911	27.959	-21.398	-21.398	0.000	0.000	0.000	0.000
64	A	74	VAL	0	-0.018	-0.013	22.157	-0.419	-0.419	0.000	0.000	0.000	0.000
65	A	75	LYS	1	0.954	1.000	25.123	19.450	19.450	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.019	0.012	23.707	0.291	0.291	0.000	0.000	0.000	0.000
67	A	77	GLN	0	-0.020	-0.027	19.178	0.357	0.357	0.000	0.000	0.000	0.000
68	A	78	ASN	0	-0.004	-0.002	22.825	0.547	0.547	0.000	0.000	0.000	0.000
69	A	79	ALA	0	0.006	0.006	23.525	0.102	0.102	0.000	0.000	0.000	0.000
70	A	80	TYR	0	0.043	0.021	25.630	0.337	0.337	0.000	0.000	0.000	0.000
71	A	81	THR	0	-0.029	-0.045	27.567	-0.146	-0.146	0.000	0.000	0.000	0.000
72	A	82	LYS	1	0.928	0.974	30.178	17.740	17.740	0.000	0.000	0.000	0.000
73	A	83	PHE	0	0.003	0.002	32.161	-0.410	-0.410	0.000	0.000	0.000	0.000
74	A	84	LYS	1	0.955	0.981	29.995	20.149	20.149	0.000	0.000	0.000	0.000
75	A	85	GLY	0	-0.002	-0.022	34.095	0.325	0.325	0.000	0.000	0.000	0.000
76	A	86	MET	0	-0.002	0.026	35.045	-0.356	-0.356	0.000	0.000	0.000	0.000
77	A	87	LYS	1	0.878	0.930	31.801	19.107	19.107	0.000	0.000	0.000	0.000
78	A	88	LEU	0	0.069	0.052	36.130	-0.225	-0.225	0.000	0.000	0.000	0.000
79	A	89	ALA	0	0.005	0.008	35.606	-0.447	-0.447	0.000	0.000	0.000	0.000
80	A	90	ARG	1	0.947	0.952	33.529	18.186	18.186	0.000	0.000	0.000	0.000
81	A	91	SER	0	0.019	0.009	36.946	0.284	0.284	0.000	0.000	0.000	0.000
82	A	92	TYR	0	0.094	0.049	38.712	0.428	0.428	0.000	0.000	0.000	0.000
83	A	93	ILE	0	0.046	0.009	40.632	0.357	0.357	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.903	0.958	38.491	15.696	15.696	0.000	0.000	0.000	0.000
85	A	95	SER	0	0.035	0.017	43.137	0.228	0.228	0.000	0.000	0.000	0.000
86	A	96	LEU	0	-0.038	-0.001	45.354	0.336	0.336	0.000	0.000	0.000	0.000
87	A	97	VAL	0	0.000	0.005	46.938	0.350	0.350	0.000	0.000	0.000	0.000
88	A	98	ARG	1	0.933	0.972	47.180	12.739	12.739	0.000	0.000	0.000	0.000
89	A	99	ARG	1	1.034	0.997	51.272	11.297	11.297	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.908	0.945	54.376	10.262	10.262	0.000	0.000	0.000	0.000
91	A	101	THR	0	0.012	0.010	53.071	0.123	0.123	0.000	0.000	0.000	0.000
92	A	102	THR	0	-0.007	-0.015	55.029	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	103	ARG	1	0.876	0.933	46.020	13.202	13.202	0.000	0.000	0.000	0.000
94	A	104	ILE	0	0.051	0.029	52.110	0.095	0.095	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.767	-0.851	47.275	-13.697	-13.697	0.000	0.000	0.000	0.000
96	A	106	GLY	0	0.053	0.033	49.222	0.314	0.314	0.000	0.000	0.000	0.000
97	A	107	ILE	0	-0.038	-0.018	45.238	-0.340	-0.340	0.000	0.000	0.000	0.000
98	A	108	PHE	0	0.042	0.023	47.513	0.224	0.224	0.000	0.000	0.000	0.000
99	A	109	ASN	0	0.005	0.013	45.822	-0.684	-0.684	0.000	0.000	0.000	0.000
100	A	110	ILE	0	0.033	0.016	46.782	0.309	0.309	0.000	0.000	0.000	0.000
101	A	111	THR	0	0.059	0.025	47.010	-0.472	-0.472	0.000	0.000	0.000	0.000
102	A	112	THR	0	-0.006	0.001	46.332	0.045	0.045	0.000	0.000	0.000	0.000
103	A	113	LYS	1	0.921	0.949	48.818	11.802	11.802	0.000	0.000	0.000	0.000
104	A	114	ASP	-1	-0.831	-0.912	45.439	-13.790	-13.790	0.000	0.000	0.000	0.000
105	A	115	GLY	0	0.070	0.047	46.611	-0.117	-0.117	0.000	0.000	0.000	0.000
106	A	116	TYR	0	-0.103	-0.059	39.383	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	117	LYS	1	0.983	0.997	42.810	14.640	14.640	0.000	0.000	0.000	0.000
108	A	118	LEU	0	0.006	-0.005	42.070	-0.544	-0.544	0.000	0.000	0.000	0.000
109	A	119	ARG	1	0.848	0.916	42.149	14.986	14.986	0.000	0.000	0.000	0.000
110	A	120	VAL	0	0.037	0.024	42.468	-0.407	-0.407	0.000	0.000	0.000	0.000
111	A	121	MET	0	-0.059	-0.039	41.030	0.064	0.064	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.041	0.027	44.850	-0.220	-0.220	0.000	0.000	0.000	0.000
113	A	123	MET	0	-0.055	-0.014	45.510	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	124	VAL	0	0.072	0.033	48.851	0.026	0.026	0.000	0.000	0.000	0.000
115	A	125	ILE	0	-0.035	-0.012	48.572	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	126	ALA	0	0.056	0.040	53.150	0.151	0.151	0.000	0.000	0.000	0.000
117	A	127	ALA	0	0.035	0.009	56.031	-0.147	-0.147	0.000	0.000	0.000	0.000
118	A	128	ARG	1	0.940	0.967	58.511	9.849	9.849	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.931	0.981	58.379	10.346	10.346	0.000	0.000	0.000	0.000
120	A	130	ILE	0	0.041	0.033	58.832	0.148	0.148	0.000	0.000	0.000	0.000
121	A	131	GLN	0	0.064	0.033	61.757	-0.097	-0.097	0.000	0.000	0.000	0.000
122	A	132	THR	0	0.072	0.015	59.654	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	133	SER	0	-0.007	0.000	61.424	-0.150	-0.150	0.000	0.000	0.000	0.000
124	A	134	GLN	0	0.053	0.014	62.973	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	135	GLU	-1	-0.892	-0.936	56.514	-11.347	-11.347	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.933	0.956	58.454	10.052	10.052	0.000	0.000	0.000	0.000
127	A	137	ALA	0	0.032	0.027	59.587	-0.075	-0.075	0.000	0.000	0.000	0.000
128	A	138	ILE	0	0.022	0.014	56.279	-0.061	-0.061	0.000	0.000	0.000	0.000
129	A	139	ARG	1	0.820	0.886	53.325	11.486	11.486	0.000	0.000	0.000	0.000
130	A	140	LYS	1	0.875	0.926	55.931	10.063	10.063	0.000	0.000	0.000	0.000
131	A	141	ILE	0	0.071	0.037	57.915	-0.053	-0.053	0.000	0.000	0.000	0.000
132	A	142	MET	0	-0.081	-0.035	51.169	-0.085	-0.085	0.000	0.000	0.000	0.000
133	A	143	GLN	0	0.001	0.007	53.959	-0.127	-0.127	0.000	0.000	0.000	0.000
134	A	144	GLU	-1	-0.847	-0.906	55.007	-10.509	-10.509	0.000	0.000	0.000	0.000
135	A	145	ILE	0	0.025	0.002	54.627	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	146	ILE	0	-0.062	-0.022	49.307	-0.192	-0.192	0.000	0.000	0.000	0.000
137	A	147	TYR	0	-0.020	-0.030	51.762	-0.108	-0.108	0.000	0.000	0.000	0.000
138	A	148	LYS	1	0.892	0.947	54.249	11.167	11.167	0.000	0.000	0.000	0.000
139	A	149	LYS	1	0.818	0.912	51.365	12.089	12.089	0.000	0.000	0.000	0.000
140	A	150	ALA	0	-0.043	-0.025	50.360	-0.192	-0.192	0.000	0.000	0.000	0.000
141	A	151	GLU	-1	-0.886	-0.919	51.581	-11.863	-11.863	0.000	0.000	0.000	0.000
142	A	152	GLU	-1	-0.857	-0.929	54.164	-11.510	-11.510	0.000	0.000	0.000	0.000
143	A	153	LEU	0	-0.002	0.009	49.297	-0.096	-0.096	0.000	0.000	0.000	0.000
144	A	154	ASN	0	-0.019	-0.026	46.775	0.042	0.042	0.000	0.000	0.000	0.000
145	A	155	PHE	0	0.015	0.011	38.224	-0.092	-0.092	0.000	0.000	0.000	0.000
146	A	156	LYS	1	0.948	0.961	42.083	13.602	13.602	0.000	0.000	0.000	0.000
147	A	157	ASP	-1	-0.919	-0.949	43.121	-13.293	-13.293	0.000	0.000	0.000	0.000
148	A	158	PHE	0	0.014	0.005	45.243	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	159	VAL	0	-0.026	-0.024	39.546	0.010	0.010	0.000	0.000	0.000	0.000
150	A	160	LEU	0	0.020	0.029	41.588	-0.149	-0.149	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.837	-0.949	43.291	-12.557	-12.557	0.000	0.000	0.000	0.000
152	A	162	ALA	0	-0.035	-0.015	44.023	0.126	0.126	0.000	0.000	0.000	0.000
153	A	163	VAL	0	-0.065	-0.034	38.888	0.033	0.033	0.000	0.000	0.000	0.000
154	A	164	ASN	0	-0.010	0.007	42.310	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	165	GLY	0	0.008	0.008	44.271	0.107	0.107	0.000	0.000	0.000	0.000
156	A	166	LYS	1	0.912	0.949	46.971	12.667	12.667	0.000	0.000	0.000	0.000
157	A	167	ILE	0	0.077	0.043	48.021	0.237	0.237	0.000	0.000	0.000	0.000
158	A	168	ALA	0	-0.035	-0.014	48.897	0.200	0.200	0.000	0.000	0.000	0.000
159	A	169	ALA	0	-0.016	-0.020	50.933	0.199	0.199	0.000	0.000	0.000	0.000
160	A	170	GLU	-1	-0.851	-0.900	53.840	-11.287	-11.287	0.000	0.000	0.000	0.000
161	A	171	ILE	0	0.035	0.006	51.264	0.187	0.187	0.000	0.000	0.000	0.000
162	A	172	ALA	0	-0.067	-0.043	54.482	0.195	0.195	0.000	0.000	0.000	0.000
163	A	173	LYS	1	0.911	0.972	56.356	10.520	10.520	0.000	0.000	0.000	0.000
164	A	174	GLU	-1	-0.834	-0.935	59.519	-10.320	-10.320	0.000	0.000	0.000	0.000
165	A	175	ALA	0	-0.009	-0.006	57.737	0.132	0.132	0.000	0.000	0.000	0.000
166	A	176	LYS	1	0.946	0.974	59.675	10.398	10.398	0.000	0.000	0.000	0.000
167	A	177	LYS	1	0.905	0.961	61.124	9.716	9.716	0.000	0.000	0.000	0.000
168	A	178	ILE	0	-0.028	0.007	61.504	0.142	0.142	0.000	0.000	0.000	0.000
169	A	179	TYR	0	0.033	-0.003	61.008	0.092	0.092	0.000	0.000	0.000	0.000
170	A	180	PRO	0	0.000	0.010	61.210	-0.171	-0.171	0.000	0.000	0.000	0.000
171	A	181	LEU	0	-0.019	-0.001	55.304	-0.070	-0.070	0.000	0.000	0.000	0.000
172	A	182	LYS	1	0.915	0.950	52.540	11.790	11.790	0.000	0.000	0.000	0.000
173	A	183	LYS	1	0.878	0.936	47.087	12.939	12.939	0.000	0.000	0.000	0.000
174	A	184	ALA	0	0.071	0.049	50.847	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	185	GLU	-1	-0.887	-0.965	45.164	-13.341	-13.341	0.000	0.000	0.000	0.000
176	A	186	ILE	0	0.054	0.026	43.302	0.081	0.081	0.000	0.000	0.000	0.000
177	A	187	ARG	1	0.783	0.854	41.549	13.808	13.808	0.000	0.000	0.000	0.000
178	A	188	LYS	1	0.898	0.924	36.093	16.354	16.354	0.000	0.000	0.000	0.000
179	A	189	ILE	0	0.047	0.034	39.282	0.420	0.420	0.000	0.000	0.000	0.000
180	A	190	LYS	1	0.891	0.949	37.432	16.013	16.013	0.000	0.000	0.000	0.000
181	A	191	VAL	0	0.078	0.049	36.332	0.510	0.510	0.000	0.000	0.000	0.000
182	A	192	LEU	0	-0.120	-0.082	37.987	-0.329	-0.329	0.000	0.000	0.000	0.000
183	A	193	GLY	0	-0.021	-0.013	39.113	-0.200	-0.200	0.000	0.000	0.000	0.000
184	A	194	GLU	-1	-0.766	-0.858	37.144	-16.627	-16.627	0.000	0.000	0.000	0.000
185	A	195	PRO	0	-0.026	-0.006	40.330	0.179	0.179	0.000	0.000	0.000	0.000
186	A	196	GLU	-1	-0.936	-0.965	41.563	-14.277	-14.277	0.000	0.000	0.000	0.000
187	A	197	VAL	0	-0.065	-0.025	42.859	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	198	ALA	-1	-0.925	-0.958	39.938	-16.163	-16.163	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:LYS)