FMO DATABASE

FMODB ID: 746ZK

Calculation Name: 5IT7-A-Other547

Preferred Name:

Target Type:

Ligand Name: phosphomethylphosphonic acid guanylate ester | (2s)-1-amino-n,n,n-trimethyl-1-oxobutan-2-aminium

Ligand 3-letter code: GCP | 6EM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5IT7

Chain ID: A

ChEMBL ID:

UniProt ID: P38665

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	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2570234.836663
FMO2-HF: Nuclear repulsion	2484577.090659
FMO2-HF: Total energy	-85657.746004
FMO2-MP2: Total energy	-85915.140232

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:GLN)

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

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.
127.827	129.637	0.015	-0.808	-1.015	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.880 / q_NPA : 0.926

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	THR	0	0.009	0.006	3.494	-9.104	-7.705	0.013	-0.724	-0.687	-0.001
4	A	23	ALA	0	0.029	0.026	3.657	3.961	4.244	0.003	-0.081	-0.205	0.000
5	A	24	GLU	-1	-0.860	-0.946	5.286	-32.367	-32.239	-0.001	-0.003	-0.123	0.000
6	A	25	GLN	0	-0.014	-0.004	8.314	2.285	2.285	0.000	0.000	0.000	0.000
7	A	26	VAL	0	0.046	0.027	6.832	2.795	2.795	0.000	0.000	0.000	0.000
8	A	27	ALA	0	-0.039	-0.021	9.414	2.672	2.672	0.000	0.000	0.000	0.000
9	A	28	ALA	0	0.045	0.015	11.560	2.011	2.011	0.000	0.000	0.000	0.000
10	A	29	GLU	-1	-0.927	-0.960	11.535	-24.083	-24.083	0.000	0.000	0.000	0.000
11	A	30	ARG	1	0.886	0.934	11.362	25.966	25.966	0.000	0.000	0.000	0.000
12	A	31	VAL	0	-0.017	-0.006	14.716	1.178	1.178	0.000	0.000	0.000	0.000
13	A	32	ALA	0	0.039	0.038	17.209	1.090	1.090	0.000	0.000	0.000	0.000
14	A	33	ARG	1	1.022	1.009	14.135	20.800	20.800	0.000	0.000	0.000	0.000
15	A	34	LYS	1	0.902	0.946	17.146	18.155	18.155	0.000	0.000	0.000	0.000
16	A	35	ALA	0	-0.012	0.000	20.799	0.710	0.710	0.000	0.000	0.000	0.000
17	A	36	GLU	-1	-0.885	-0.948	20.908	-14.219	-14.219	0.000	0.000	0.000	0.000
18	A	37	LYS	1	0.854	0.908	20.609	15.087	15.087	0.000	0.000	0.000	0.000
19	A	38	ARG	1	0.936	0.958	23.907	12.585	12.585	0.000	0.000	0.000	0.000
20	A	39	ALA	0	0.027	0.033	26.680	0.461	0.461	0.000	0.000	0.000	0.000
21	A	40	ALA	0	0.077	0.035	27.772	0.383	0.383	0.000	0.000	0.000	0.000
22	A	41	ILE	0	-0.069	-0.031	26.535	0.313	0.313	0.000	0.000	0.000	0.000
23	A	42	LEU	0	-0.016	0.006	30.357	0.347	0.347	0.000	0.000	0.000	0.000
24	A	43	GLU	-1	-0.875	-0.942	32.162	-9.510	-9.510	0.000	0.000	0.000	0.000
25	A	44	ARG	1	0.903	0.954	29.751	10.572	10.572	0.000	0.000	0.000	0.000
26	A	45	ASN	0	-0.048	-0.035	33.572	0.149	0.149	0.000	0.000	0.000	0.000
27	A	46	ALA	0	0.015	0.016	36.232	0.260	0.260	0.000	0.000	0.000	0.000
28	A	47	ALA	0	0.024	0.017	38.142	0.272	0.272	0.000	0.000	0.000	0.000
29	A	48	TYR	0	-0.028	-0.027	35.462	0.111	0.111	0.000	0.000	0.000	0.000
30	A	49	GLN	0	0.004	0.005	40.267	0.099	0.099	0.000	0.000	0.000	0.000
31	A	50	LYS	1	0.995	0.999	42.204	7.092	7.092	0.000	0.000	0.000	0.000
32	A	51	GLU	-1	-0.834	-0.883	43.159	-7.342	-7.342	0.000	0.000	0.000	0.000
33	A	52	TYR	0	-0.028	-0.033	39.918	0.151	0.151	0.000	0.000	0.000	0.000
34	A	53	GLU	-1	-0.920	-0.944	46.214	-6.537	-6.537	0.000	0.000	0.000	0.000
35	A	54	THR	0	-0.003	-0.034	47.738	0.178	0.178	0.000	0.000	0.000	0.000
36	A	55	ALA	0	0.005	0.007	48.938	0.155	0.155	0.000	0.000	0.000	0.000
37	A	56	GLU	-1	-0.992	-0.997	50.377	-6.212	-6.212	0.000	0.000	0.000	0.000
38	A	57	ARG	1	0.913	0.959	52.237	6.064	6.064	0.000	0.000	0.000	0.000
39	A	58	ALA	0	0.073	0.039	53.621	0.132	0.132	0.000	0.000	0.000	0.000
40	A	59	VAL	0	-0.026	-0.011	54.294	0.126	0.126	0.000	0.000	0.000	0.000
41	A	60	ILE	0	-0.067	-0.037	55.677	0.134	0.134	0.000	0.000	0.000	0.000
42	A	61	ASP	-1	-0.872	-0.941	57.514	-5.466	-5.466	0.000	0.000	0.000	0.000
43	A	62	ALA	0	0.082	0.050	59.207	0.109	0.109	0.000	0.000	0.000	0.000
44	A	63	LYS	1	0.876	0.931	59.142	5.560	5.560	0.000	0.000	0.000	0.000
45	A	64	ARG	1	0.847	0.926	60.030	5.434	5.434	0.000	0.000	0.000	0.000
46	A	65	GLU	-1	-0.883	-0.946	61.658	-5.174	-5.174	0.000	0.000	0.000	0.000
47	A	66	ALA	0	-0.022	-0.007	65.000	0.083	0.083	0.000	0.000	0.000	0.000
48	A	67	LYS	1	0.955	0.976	66.815	4.827	4.827	0.000	0.000	0.000	0.000
49	A	68	ALA	0	-0.012	0.000	68.523	0.078	0.078	0.000	0.000	0.000	0.000
50	A	69	ASN	0	0.017	0.020	68.374	0.112	0.112	0.000	0.000	0.000	0.000
51	A	70	SER	0	-0.053	-0.024	71.385	0.041	0.041	0.000	0.000	0.000	0.000
52	A	71	SER	0	-0.016	-0.001	68.995	0.018	0.018	0.000	0.000	0.000	0.000
53	A	72	TYR	0	-0.021	-0.026	68.255	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	73	TYR	0	0.026	0.019	57.977	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	74	VAL	0	-0.015	-0.004	62.458	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	75	SER	0	-0.002	-0.010	57.650	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	76	ALA	0	-0.011	-0.005	55.193	0.035	0.035	0.000	0.000	0.000	0.000
58	A	77	GLU	-1	-0.929	-0.961	56.657	-5.626	-5.626	0.000	0.000	0.000	0.000
59	A	78	ALA	0	0.014	0.008	53.250	-0.128	-0.128	0.000	0.000	0.000	0.000
60	A	79	LYS	1	0.949	0.973	48.105	6.613	6.613	0.000	0.000	0.000	0.000
61	A	80	LEU	0	-0.027	-0.003	45.116	-0.093	-0.093	0.000	0.000	0.000	0.000
62	A	81	VAL	0	0.026	0.021	48.905	0.104	0.104	0.000	0.000	0.000	0.000
63	A	82	PHE	0	-0.005	-0.020	43.962	-0.177	-0.177	0.000	0.000	0.000	0.000
64	A	83	VAL	0	0.005	0.001	48.251	0.156	0.156	0.000	0.000	0.000	0.000
65	A	84	VAL	0	0.042	0.015	48.059	-0.191	-0.191	0.000	0.000	0.000	0.000
66	A	85	ARG	1	0.794	0.894	49.104	6.685	6.685	0.000	0.000	0.000	0.000
67	A	86	ILE	0	0.008	0.012	50.986	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	87	LYS	1	0.908	0.952	54.094	5.597	5.597	0.000	0.000	0.000	0.000
69	A	88	GLY	0	0.047	0.028	52.654	-0.129	-0.129	0.000	0.000	0.000	0.000
70	A	89	ILE	0	-0.031	-0.024	50.023	0.104	0.104	0.000	0.000	0.000	0.000
71	A	90	ASN	0	0.046	0.007	53.199	0.041	0.041	0.000	0.000	0.000	0.000
72	A	91	LYS	1	0.992	1.010	55.943	5.321	5.321	0.000	0.000	0.000	0.000
73	A	92	ILE	0	-0.037	-0.003	54.949	0.055	0.055	0.000	0.000	0.000	0.000
74	A	93	PRO	0	0.064	0.034	58.002	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	94	PRO	0	0.069	0.017	57.159	-0.115	-0.115	0.000	0.000	0.000	0.000
76	A	95	LYS	1	1.007	1.012	56.029	5.339	5.339	0.000	0.000	0.000	0.000
77	A	96	PRO	0	0.039	0.023	55.750	-0.108	-0.108	0.000	0.000	0.000	0.000
78	A	97	ARG	1	0.983	0.991	52.131	6.066	6.066	0.000	0.000	0.000	0.000
79	A	98	LYS	1	0.911	0.959	48.726	6.521	6.521	0.000	0.000	0.000	0.000
80	A	99	VAL	0	0.018	0.004	50.896	-0.150	-0.150	0.000	0.000	0.000	0.000
81	A	100	LEU	0	0.000	-0.005	50.425	-0.131	-0.131	0.000	0.000	0.000	0.000
82	A	101	GLN	0	0.022	0.023	46.895	-0.178	-0.178	0.000	0.000	0.000	0.000
83	A	102	LEU	0	-0.046	-0.021	46.280	-0.183	-0.183	0.000	0.000	0.000	0.000
84	A	103	LEU	0	-0.008	0.003	46.007	-0.144	-0.144	0.000	0.000	0.000	0.000
85	A	104	ARG	1	0.844	0.915	38.580	7.989	7.989	0.000	0.000	0.000	0.000
86	A	105	LEU	0	-0.012	0.018	44.291	-0.104	-0.104	0.000	0.000	0.000	0.000
87	A	106	ASN	0	0.030	0.004	43.464	0.306	0.306	0.000	0.000	0.000	0.000
88	A	107	GLN	0	0.018	0.009	43.029	-0.092	-0.092	0.000	0.000	0.000	0.000
89	A	108	ILE	0	-0.002	-0.006	47.023	0.084	0.084	0.000	0.000	0.000	0.000
90	A	109	ASN	0	0.006	-0.017	47.534	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	110	SER	0	-0.014	0.004	44.408	-0.098	-0.098	0.000	0.000	0.000	0.000
92	A	111	GLY	0	0.045	0.009	44.246	0.188	0.188	0.000	0.000	0.000	0.000
93	A	112	THR	0	-0.073	-0.045	43.610	-0.126	-0.126	0.000	0.000	0.000	0.000
94	A	113	PHE	0	0.035	0.039	40.684	-0.157	-0.157	0.000	0.000	0.000	0.000
95	A	114	VAL	0	-0.021	-0.021	44.630	-0.100	-0.100	0.000	0.000	0.000	0.000
96	A	115	LYS	1	0.982	1.014	46.021	6.771	6.771	0.000	0.000	0.000	0.000
97	A	116	VAL	0	0.043	0.046	47.737	0.045	0.045	0.000	0.000	0.000	0.000
98	A	117	THR	0	-0.057	-0.052	50.615	-0.054	-0.054	0.000	0.000	0.000	0.000
99	A	118	LYS	1	1.000	0.988	53.458	5.441	5.441	0.000	0.000	0.000	0.000
100	A	119	ALA	0	0.037	0.013	52.917	0.036	0.036	0.000	0.000	0.000	0.000
101	A	120	THR	0	-0.016	-0.039	49.568	0.071	0.071	0.000	0.000	0.000	0.000
102	A	121	SER	0	0.035	0.020	52.951	0.008	0.008	0.000	0.000	0.000	0.000
103	A	122	GLU	-1	-0.752	-0.849	56.238	-5.368	-5.368	0.000	0.000	0.000	0.000
104	A	123	LEU	0	-0.037	-0.017	51.119	0.014	0.014	0.000	0.000	0.000	0.000
105	A	124	LEU	0	-0.009	-0.018	51.897	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	125	LYS	1	0.892	0.937	55.579	5.361	5.361	0.000	0.000	0.000	0.000
107	A	126	LEU	0	-0.025	0.002	56.826	0.055	0.055	0.000	0.000	0.000	0.000
108	A	127	ILE	0	-0.044	-0.034	52.657	0.019	0.019	0.000	0.000	0.000	0.000
109	A	128	GLU	-1	-0.859	-0.920	56.735	-5.369	-5.369	0.000	0.000	0.000	0.000
110	A	129	PRO	0	0.013	-0.002	58.748	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	130	TYR	0	-0.064	-0.046	55.741	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	131	VAL	0	-0.006	-0.004	52.590	-0.151	-0.151	0.000	0.000	0.000	0.000
113	A	132	ALA	0	0.009	0.019	53.464	0.143	0.143	0.000	0.000	0.000	0.000
114	A	133	TYR	0	-0.024	-0.026	52.654	-0.162	-0.162	0.000	0.000	0.000	0.000
115	A	134	GLY	0	0.095	0.043	52.453	0.150	0.150	0.000	0.000	0.000	0.000
116	A	135	TYR	0	-0.024	-0.020	51.088	-0.210	-0.210	0.000	0.000	0.000	0.000
117	A	136	PRO	0	-0.074	-0.023	46.758	0.025	0.025	0.000	0.000	0.000	0.000
118	A	137	SER	0	0.083	0.033	48.005	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	138	TYR	0	0.051	0.007	38.955	-0.089	-0.089	0.000	0.000	0.000	0.000
120	A	139	SER	0	0.039	0.026	43.478	0.083	0.083	0.000	0.000	0.000	0.000
121	A	140	THR	0	-0.078	-0.068	44.037	-0.112	-0.112	0.000	0.000	0.000	0.000
122	A	141	VAL	0	0.015	0.003	40.588	-0.128	-0.128	0.000	0.000	0.000	0.000
123	A	142	ARG	1	0.962	1.003	38.392	8.021	8.021	0.000	0.000	0.000	0.000
124	A	143	GLN	0	0.044	0.025	39.155	-0.064	-0.064	0.000	0.000	0.000	0.000
125	A	144	LEU	0	-0.022	0.007	40.193	-0.120	-0.120	0.000	0.000	0.000	0.000
126	A	145	VAL	0	-0.020	-0.017	35.306	-0.184	-0.184	0.000	0.000	0.000	0.000
127	A	146	TYR	0	-0.001	-0.017	33.529	-0.305	-0.305	0.000	0.000	0.000	0.000
128	A	147	LYS	1	0.827	0.929	35.059	7.620	7.620	0.000	0.000	0.000	0.000
129	A	148	ARG	1	0.802	0.859	36.315	7.691	7.691	0.000	0.000	0.000	0.000
130	A	149	GLY	0	0.019	0.021	35.595	0.083	0.083	0.000	0.000	0.000	0.000
131	A	150	TYR	0	-0.056	-0.037	32.236	-0.260	-0.260	0.000	0.000	0.000	0.000
132	A	151	GLY	0	0.064	0.040	30.529	0.273	0.273	0.000	0.000	0.000	0.000
133	A	152	LYS	1	0.781	0.894	31.562	9.108	9.108	0.000	0.000	0.000	0.000
134	A	153	ILE	0	0.014	0.018	25.527	0.051	0.051	0.000	0.000	0.000	0.000
135	A	154	ASN	0	0.027	0.006	26.254	0.220	0.220	0.000	0.000	0.000	0.000
136	A	155	LYS	1	0.925	0.961	28.709	9.891	9.891	0.000	0.000	0.000	0.000
137	A	156	GLN	0	0.076	0.018	26.533	0.012	0.012	0.000	0.000	0.000	0.000
138	A	157	ARG	1	0.909	0.986	30.681	9.186	9.186	0.000	0.000	0.000	0.000
139	A	158	ILE	0	0.053	0.042	25.389	0.044	0.044	0.000	0.000	0.000	0.000
140	A	159	PRO	0	0.011	-0.005	27.966	0.299	0.299	0.000	0.000	0.000	0.000
141	A	160	LEU	0	-0.018	-0.027	28.294	-0.366	-0.366	0.000	0.000	0.000	0.000
142	A	161	SER	0	-0.050	-0.019	25.337	-0.190	-0.190	0.000	0.000	0.000	0.000
143	A	162	ASP	-1	-0.790	-0.869	22.685	-13.650	-13.650	0.000	0.000	0.000	0.000
144	A	163	ASN	0	-0.040	-0.025	25.794	-0.407	-0.407	0.000	0.000	0.000	0.000
145	A	164	SER	0	-0.011	-0.020	21.452	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	165	ILE	0	0.007	0.004	22.324	-0.246	-0.246	0.000	0.000	0.000	0.000
147	A	166	VAL	0	-0.037	-0.022	24.469	0.156	0.156	0.000	0.000	0.000	0.000
148	A	167	GLU	-1	-0.834	-0.897	23.173	-13.476	-13.476	0.000	0.000	0.000	0.000
149	A	168	ALA	0	-0.003	-0.001	21.946	0.050	0.050	0.000	0.000	0.000	0.000
150	A	169	ASN	0	-0.067	-0.039	23.767	0.245	0.245	0.000	0.000	0.000	0.000
151	A	170	LEU	0	-0.017	-0.026	26.923	0.400	0.400	0.000	0.000	0.000	0.000
152	A	171	GLY	0	0.088	0.066	26.892	0.334	0.334	0.000	0.000	0.000	0.000
153	A	172	ASN	0	-0.032	-0.014	27.709	-0.074	-0.074	0.000	0.000	0.000	0.000
154	A	173	TYR	0	-0.074	-0.047	29.894	0.485	0.485	0.000	0.000	0.000	0.000
155	A	174	GLY	0	0.016	0.016	31.220	0.376	0.376	0.000	0.000	0.000	0.000
156	A	175	ILE	0	-0.073	-0.049	30.477	-0.226	-0.226	0.000	0.000	0.000	0.000
157	A	176	LEU	0	0.042	0.023	26.899	-0.249	-0.249	0.000	0.000	0.000	0.000
158	A	177	SER	0	0.063	0.040	27.900	-0.403	-0.403	0.000	0.000	0.000	0.000
159	A	178	VAL	0	0.007	-0.002	29.834	0.230	0.230	0.000	0.000	0.000	0.000
160	A	179	ASP	-1	-0.797	-0.901	32.185	-8.382	-8.382	0.000	0.000	0.000	0.000
161	A	180	ASP	-1	-0.775	-0.903	32.021	-9.640	-9.640	0.000	0.000	0.000	0.000
162	A	181	LEU	0	-0.031	-0.014	33.265	0.227	0.227	0.000	0.000	0.000	0.000
163	A	182	ILE	0	-0.026	-0.017	35.388	0.322	0.322	0.000	0.000	0.000	0.000
164	A	183	HIS	1	0.876	0.937	37.888	8.228	8.228	0.000	0.000	0.000	0.000
165	A	184	GLU	-1	-0.853	-0.914	37.478	-8.069	-8.069	0.000	0.000	0.000	0.000
166	A	185	ILE	0	-0.052	-0.044	38.823	0.234	0.234	0.000	0.000	0.000	0.000
167	A	186	VAL	0	-0.006	-0.014	41.394	0.203	0.203	0.000	0.000	0.000	0.000
168	A	187	THR	0	-0.027	-0.018	42.353	0.193	0.193	0.000	0.000	0.000	0.000
169	A	188	VAL	0	-0.119	-0.064	43.811	0.196	0.196	0.000	0.000	0.000	0.000
170	A	189	GLY	0	0.053	0.049	41.493	0.139	0.139	0.000	0.000	0.000	0.000
171	A	190	PRO	0	0.009	-0.004	39.872	0.032	0.032	0.000	0.000	0.000	0.000
172	A	191	HIS	1	0.879	0.934	36.473	8.591	8.591	0.000	0.000	0.000	0.000
173	A	192	PHE	0	0.033	0.030	38.046	-0.185	-0.185	0.000	0.000	0.000	0.000
174	A	193	LYS	1	0.940	0.964	39.888	7.533	7.533	0.000	0.000	0.000	0.000
175	A	194	GLN	0	0.028	0.015	34.873	0.124	0.124	0.000	0.000	0.000	0.000
176	A	195	ALA	0	0.064	0.032	35.192	-0.159	-0.159	0.000	0.000	0.000	0.000
177	A	196	ASN	0	0.018	-0.015	36.169	-0.215	-0.215	0.000	0.000	0.000	0.000
178	A	197	ASN	0	-0.064	-0.029	37.538	0.008	0.008	0.000	0.000	0.000	0.000
179	A	198	PHE	0	0.034	0.025	28.988	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	199	LEU	0	0.037	0.027	33.894	-0.168	-0.168	0.000	0.000	0.000	0.000
181	A	200	TRP	0	-0.025	-0.016	34.103	0.208	0.208	0.000	0.000	0.000	0.000
182	A	201	PRO	0	-0.056	-0.021	36.919	0.050	0.050	0.000	0.000	0.000	0.000
183	A	202	PHE	0	0.057	0.039	38.601	-0.081	-0.081	0.000	0.000	0.000	0.000
184	A	203	LYS	1	0.920	0.946	39.088	8.290	8.290	0.000	0.000	0.000	0.000
185	A	204	LEU	0	-0.012	0.004	41.856	-0.146	-0.146	0.000	0.000	0.000	0.000
186	A	205	SER	0	0.009	0.016	44.379	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	206	ASN	0	0.013	-0.007	46.265	0.007	0.007	0.000	0.000	0.000	0.000
188	A	207	PRO	0	-0.014	-0.004	49.389	-0.100	-0.100	0.000	0.000	0.000	0.000
189	A	208	SER	0	0.034	0.008	49.233	0.149	0.149	0.000	0.000	0.000	0.000
190	A	209	GLY	0	0.041	0.029	51.201	0.063	0.063	0.000	0.000	0.000	0.000
191	A	210	GLY	0	0.005	0.016	54.226	0.132	0.132	0.000	0.000	0.000	0.000
192	A	211	TRP	0	-0.037	-0.063	52.187	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	212	GLY	0	0.030	0.021	57.500	0.024	0.024	0.000	0.000	0.000	0.000
194	A	213	VAL	0	-0.031	-0.001	60.239	0.075	0.075	0.000	0.000	0.000	0.000
195	A	214	PRO	0	0.075	0.055	62.692	-0.044	-0.044	0.000	0.000	0.000	0.000
196	A	215	ARG	1	0.931	0.947	63.465	4.954	4.954	0.000	0.000	0.000	0.000
197	A	216	LYS	1	0.895	0.965	53.942	6.034	6.034	0.000	0.000	0.000	0.000
198	A	217	PHE	0	-0.051	-0.048	57.520	-0.065	-0.065	0.000	0.000	0.000	0.000
199	A	218	LYS	1	0.925	0.945	62.000	4.873	4.873	0.000	0.000	0.000	0.000
200	A	219	HIS	0	0.116	0.102	61.449	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	220	PHE	0	0.064	0.025	59.609	0.053	0.053	0.000	0.000	0.000	0.000
202	A	221	ILE	0	-0.006	0.000	63.063	0.011	0.011	0.000	0.000	0.000	0.000
203	A	222	GLN	0	-0.032	-0.011	66.639	0.021	0.021	0.000	0.000	0.000	0.000
204	A	223	GLY	0	0.058	0.030	65.474	0.005	0.005	0.000	0.000	0.000	0.000
205	A	224	GLY	0	-0.029	-0.023	62.988	-0.082	-0.082	0.000	0.000	0.000	0.000
206	A	225	SER	0	0.027	-0.003	57.554	-0.063	-0.063	0.000	0.000	0.000	0.000
207	A	226	PHE	0	-0.033	0.007	57.764	-0.111	-0.111	0.000	0.000	0.000	0.000
208	A	227	GLY	0	0.067	0.041	57.908	0.075	0.075	0.000	0.000	0.000	0.000
209	A	228	ASN	0	-0.019	-0.021	57.248	-0.163	-0.163	0.000	0.000	0.000	0.000
210	A	229	ARG	1	0.846	0.924	55.106	5.916	5.916	0.000	0.000	0.000	0.000
211	A	230	GLU	-1	-0.798	-0.897	57.020	-5.609	-5.609	0.000	0.000	0.000	0.000
212	A	231	GLU	-1	-0.795	-0.901	53.614	-6.241	-6.241	0.000	0.000	0.000	0.000
213	A	232	PHE	0	-0.034	-0.018	54.521	-0.122	-0.122	0.000	0.000	0.000	0.000
214	A	233	ILE	0	-0.030	-0.014	50.247	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	234	ASN	0	0.049	0.047	49.976	-0.289	-0.289	0.000	0.000	0.000	0.000
216	A	235	LYS	1	0.982	0.988	50.655	5.539	5.539	0.000	0.000	0.000	0.000
217	A	236	LEU	0	-0.003	0.018	51.486	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	237	VAL	0	0.042	0.013	46.406	-0.084	-0.084	0.000	0.000	0.000	0.000
219	A	238	LYS	1	0.850	0.909	46.335	6.815	6.815	0.000	0.000	0.000	0.000
220	A	239	SER	0	-0.027	-0.005	47.414	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	240	MET	0	-0.044	-0.008	47.706	0.031	0.031	0.000	0.000	0.000	0.000
222	A	241	ASN	-1	-0.757	-0.836	41.370	-7.828	-7.828	0.000	0.000	0.000	0.000

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