FMO DATABASE

FMODB ID: ZZ48N

Calculation Name: 4UV2-N-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4UV2

Chain ID: N

ChEMBL ID:

UniProt ID: P0AEA2

Base Structure: X-ray

Registration Date: 2025-10-05

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	241
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2793159.651379
FMO2-HF: Nuclear repulsion	2699945.060181
FMO2-HF: Total energy	-93214.591197
FMO2-MP2: Total energy	-93487.915432

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:17:ARG)

Summations of interaction energy for fragment #1(A:17:ARG)

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.
-247.661	-237.657	25.773	-15.876	-19.899	-0.17

Interaction energy analysis for fragmet #1(A:17:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.698 / q_NPA : 1.827

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	19	GLN	0	0.032	-0.002	3.542	-8.670	-7.145	0.005	-0.795	-0.735	-0.002
4	A	20	SER	0	0.053	0.044	3.519	2.604	2.842	0.000	-0.052	-0.186	0.000
5	A	21	TYR	0	-0.045	-0.026	2.204	-12.050	-6.326	5.295	-3.641	-7.379	-0.037
6	A	22	LYS	1	0.917	0.976	4.109	84.995	85.455	0.000	-0.100	-0.359	0.000
193	A	209	ASN	0	-0.075	-0.029	3.303	3.593	4.401	0.040	-0.332	-0.516	-0.003
198	A	214	LEU	0	-0.039	-0.024	2.714	-12.143	-11.066	0.151	-0.368	-0.858	-0.004
199	A	215	CYS	0	-0.026	-0.006	4.523	-5.220	-5.152	-0.001	-0.011	-0.055	0.000
201	A	217	MET	0	-0.058	-0.040	2.585	-9.562	-9.114	3.499	-1.071	-2.875	-0.004
202	A	218	SER	0	-0.001	-0.013	4.100	1.260	1.543	-0.001	-0.054	-0.229	0.000
203	A	219	ALA	0	0.074	0.042	4.779	4.444	4.469	-0.001	-0.004	-0.020	0.000
205	A	221	GLU	-1	-0.770	-0.861	1.723	-166.240	-166.892	16.786	-9.448	-6.687	-0.120
7	A	23	ASP	-1	-0.738	-0.843	5.930	-50.013	-50.013	0.000	0.000	0.000	0.000
8	A	24	LEU	0	-0.003	0.010	5.901	4.766	4.766	0.000	0.000	0.000	0.000
9	A	25	THR	0	-0.024	-0.035	6.097	5.675	5.675	0.000	0.000	0.000	0.000
10	A	26	HIS	0	-0.133	-0.073	7.951	6.970	6.970	0.000	0.000	0.000	0.000
11	A	27	LEU	0	-0.002	0.021	11.360	3.367	3.367	0.000	0.000	0.000	0.000
12	A	28	PRO	0	0.021	0.030	13.911	0.300	0.300	0.000	0.000	0.000	0.000
13	A	29	ALA	0	0.032	0.011	17.337	-0.675	-0.675	0.000	0.000	0.000	0.000
14	A	30	PRO	0	0.029	0.024	18.073	1.282	1.282	0.000	0.000	0.000	0.000
15	A	31	THR	0	-0.033	-0.027	21.090	0.043	0.043	0.000	0.000	0.000	0.000
16	A	32	GLY	0	0.023	0.010	23.111	0.788	0.788	0.000	0.000	0.000	0.000
17	A	33	LYS	1	0.828	0.915	15.157	34.571	34.571	0.000	0.000	0.000	0.000
18	A	34	ILE	0	0.016	0.021	19.558	1.348	1.348	0.000	0.000	0.000	0.000
19	A	35	PHE	0	-0.011	-0.014	19.684	-1.312	-1.312	0.000	0.000	0.000	0.000
20	A	36	VAL	0	0.024	0.009	17.421	0.700	0.700	0.000	0.000	0.000	0.000
21	A	37	SER	0	-0.045	-0.016	20.226	-0.364	-0.364	0.000	0.000	0.000	0.000
22	A	38	VAL	0	0.016	0.011	15.675	-0.215	-0.215	0.000	0.000	0.000	0.000
23	A	39	TYR	0	0.028	0.009	19.001	0.910	0.910	0.000	0.000	0.000	0.000
24	A	40	ASN	0	-0.014	-0.036	17.924	-1.790	-1.790	0.000	0.000	0.000	0.000
25	A	41	ILE	0	-0.011	0.008	12.476	0.331	0.331	0.000	0.000	0.000	0.000
26	A	42	GLN	0	0.001	0.004	16.651	-0.753	-0.753	0.000	0.000	0.000	0.000
27	A	43	ASP	-1	-0.783	-0.866	17.331	-31.746	-31.746	0.000	0.000	0.000	0.000
28	A	44	GLU	-1	-0.867	-0.912	18.514	-24.525	-24.525	0.000	0.000	0.000	0.000
29	A	45	THR	0	-0.072	-0.048	17.280	1.017	1.017	0.000	0.000	0.000	0.000
30	A	46	GLY	0	0.016	0.012	20.527	0.891	0.891	0.000	0.000	0.000	0.000
31	A	47	GLN	0	-0.024	-0.004	19.712	1.392	1.392	0.000	0.000	0.000	0.000
32	A	48	PHE	0	0.001	-0.005	20.530	-1.160	-1.160	0.000	0.000	0.000	0.000
33	A	49	LYS	1	0.904	0.957	15.521	32.919	32.919	0.000	0.000	0.000	0.000
34	A	50	PRO	0	0.026	0.021	21.794	0.841	0.841	0.000	0.000	0.000	0.000
35	A	51	TYR	0	0.038	0.030	24.514	-0.411	-0.411	0.000	0.000	0.000	0.000
36	A	52	PRO	0	-0.025	-0.021	25.016	-0.133	-0.133	0.000	0.000	0.000	0.000
37	A	53	ALA	0	-0.026	-0.014	22.499	-0.068	-0.068	0.000	0.000	0.000	0.000
38	A	54	SER	0	0.014	0.004	24.384	0.948	0.948	0.000	0.000	0.000	0.000
39	A	55	ASN	0	0.048	0.006	24.486	-0.753	-0.753	0.000	0.000	0.000	0.000
40	A	56	PHE	0	0.012	0.011	25.014	-0.072	-0.072	0.000	0.000	0.000	0.000
41	A	57	SER	0	-0.060	-0.025	20.265	-0.920	-0.920	0.000	0.000	0.000	0.000
42	A	58	THR	0	0.025	0.009	17.074	0.484	0.484	0.000	0.000	0.000	0.000
43	A	59	ALA	0	-0.046	-0.027	17.924	-0.932	-0.932	0.000	0.000	0.000	0.000
44	A	60	VAL	0	0.045	0.030	12.370	-2.042	-2.042	0.000	0.000	0.000	0.000
45	A	61	PRO	0	0.019	0.011	10.405	1.864	1.864	0.000	0.000	0.000	0.000
46	A	62	GLN	0	-0.044	-0.043	13.361	0.056	0.056	0.000	0.000	0.000	0.000
47	A	63	SER	0	-0.005	-0.015	10.445	1.315	1.315	0.000	0.000	0.000	0.000
48	A	64	ALA	0	0.061	0.021	10.966	-2.054	-2.054	0.000	0.000	0.000	0.000
49	A	65	THR	0	0.053	0.028	11.653	-1.657	-1.657	0.000	0.000	0.000	0.000
50	A	66	ALA	0	0.023	0.017	12.464	-0.148	-0.148	0.000	0.000	0.000	0.000
51	A	67	MET	0	-0.027	0.032	6.322	-0.358	-0.358	0.000	0.000	0.000	0.000
52	A	68	LEU	0	0.064	0.039	8.520	-3.792	-3.792	0.000	0.000	0.000	0.000
53	A	69	VAL	0	0.010	-0.001	10.951	-0.181	-0.181	0.000	0.000	0.000	0.000
54	A	70	THR	0	-0.034	-0.032	6.826	0.959	0.959	0.000	0.000	0.000	0.000
55	A	71	ALA	0	0.022	0.012	7.011	-0.984	-0.984	0.000	0.000	0.000	0.000
56	A	72	LEU	0	0.027	0.012	8.285	1.694	1.694	0.000	0.000	0.000	0.000
57	A	73	LYS	1	0.914	0.966	10.955	41.291	41.291	0.000	0.000	0.000	0.000
58	A	74	ASP	-1	-0.833	-0.919	5.995	-66.679	-66.679	0.000	0.000	0.000	0.000
59	A	75	SER	0	-0.010	-0.009	8.975	0.799	0.799	0.000	0.000	0.000	0.000
60	A	76	ARG	1	0.844	0.913	10.788	45.797	45.797	0.000	0.000	0.000	0.000
61	A	77	TRP	0	0.048	0.026	13.654	3.421	3.421	0.000	0.000	0.000	0.000
62	A	78	PHE	0	-0.001	0.007	14.315	2.187	2.187	0.000	0.000	0.000	0.000
63	A	79	ILE	0	-0.053	-0.030	16.088	-1.250	-1.250	0.000	0.000	0.000	0.000
64	A	80	PRO	0	-0.008	0.009	14.289	1.532	1.532	0.000	0.000	0.000	0.000
65	A	81	LEU	0	-0.082	-0.041	17.461	0.418	0.418	0.000	0.000	0.000	0.000
66	A	82	GLU	-1	-0.808	-0.912	19.609	-28.775	-28.775	0.000	0.000	0.000	0.000
67	A	83	ARG	1	0.825	0.893	20.989	25.403	25.403	0.000	0.000	0.000	0.000
68	A	84	GLN	0	0.029	0.036	18.961	1.249	1.249	0.000	0.000	0.000	0.000
69	A	85	GLY	0	0.028	0.013	22.552	0.996	0.996	0.000	0.000	0.000	0.000
70	A	86	LEU	0	-0.014	-0.002	24.602	0.751	0.751	0.000	0.000	0.000	0.000
71	A	87	GLN	0	0.010	-0.008	26.925	0.789	0.789	0.000	0.000	0.000	0.000
72	A	88	ASN	0	0.021	0.010	25.880	1.295	1.295	0.000	0.000	0.000	0.000
73	A	89	LEU	0	0.038	0.021	25.191	0.637	0.637	0.000	0.000	0.000	0.000
74	A	90	LEU	0	-0.036	-0.030	28.344	0.624	0.624	0.000	0.000	0.000	0.000
75	A	91	ASN	0	0.013	0.007	31.621	1.087	1.087	0.000	0.000	0.000	0.000
76	A	92	GLU	-1	-0.848	-0.924	28.731	-19.002	-19.002	0.000	0.000	0.000	0.000
77	A	93	ARG	1	0.885	0.936	30.185	19.489	19.489	0.000	0.000	0.000	0.000
78	A	94	LYS	1	0.862	0.943	33.563	17.294	17.294	0.000	0.000	0.000	0.000
79	A	95	ILE	0	0.042	0.029	33.539	0.521	0.521	0.000	0.000	0.000	0.000
80	A	96	ILE	0	0.011	-0.002	31.357	0.367	0.367	0.000	0.000	0.000	0.000
81	A	97	ARG	1	0.876	0.931	35.822	16.916	16.916	0.000	0.000	0.000	0.000
82	A	98	ALA	0	0.064	0.033	39.082	0.318	0.318	0.000	0.000	0.000	0.000
83	A	99	ALA	0	-0.040	-0.012	38.247	0.340	0.340	0.000	0.000	0.000	0.000
84	A	100	GLN	0	-0.047	-0.046	36.899	0.067	0.067	0.000	0.000	0.000	0.000
85	A	101	GLU	-1	-0.946	-0.970	41.695	-13.868	-13.868	0.000	0.000	0.000	0.000
86	A	102	ASN	0	-0.014	-0.008	44.156	0.464	0.464	0.000	0.000	0.000	0.000
87	A	103	GLY	0	-0.016	-0.005	45.454	0.254	0.254	0.000	0.000	0.000	0.000
88	A	104	THR	0	-0.027	-0.016	46.251	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	105	VAL	0	-0.020	0.009	39.432	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	106	ALA	0	0.032	0.013	40.789	0.131	0.131	0.000	0.000	0.000	0.000
91	A	107	ILE	0	0.014	-0.007	40.073	-0.390	-0.390	0.000	0.000	0.000	0.000
92	A	108	ASN	0	0.003	-0.013	36.582	-0.190	-0.190	0.000	0.000	0.000	0.000
93	A	109	ASN	0	-0.015	0.001	35.471	-0.634	-0.634	0.000	0.000	0.000	0.000
94	A	110	ARG	1	0.946	0.993	36.397	15.120	15.120	0.000	0.000	0.000	0.000
95	A	111	ILE	0	0.031	0.015	31.828	-0.333	-0.333	0.000	0.000	0.000	0.000
96	A	112	PRO	0	-0.023	-0.001	32.971	0.311	0.311	0.000	0.000	0.000	0.000
97	A	113	LEU	0	-0.025	-0.012	32.352	-0.612	-0.612	0.000	0.000	0.000	0.000
98	A	114	GLN	0	0.046	0.037	29.939	0.226	0.226	0.000	0.000	0.000	0.000
99	A	115	SER	0	0.002	-0.013	32.587	0.033	0.033	0.000	0.000	0.000	0.000
100	A	116	LEU	0	-0.027	-0.011	27.933	-0.413	-0.413	0.000	0.000	0.000	0.000
101	A	117	THR	0	0.025	0.021	25.245	0.316	0.316	0.000	0.000	0.000	0.000
102	A	118	ALA	0	0.015	0.009	26.646	-0.425	-0.425	0.000	0.000	0.000	0.000
103	A	119	ALA	0	0.018	-0.001	23.948	-0.491	-0.491	0.000	0.000	0.000	0.000
104	A	120	ASN	0	0.001	0.000	25.946	0.799	0.799	0.000	0.000	0.000	0.000
105	A	121	ILE	0	0.012	0.033	20.758	0.210	0.210	0.000	0.000	0.000	0.000
106	A	122	MET	0	0.018	0.008	22.417	-0.399	-0.399	0.000	0.000	0.000	0.000
107	A	123	VAL	0	-0.016	-0.003	16.352	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	124	GLU	-1	-0.837	-0.904	18.690	-24.682	-24.682	0.000	0.000	0.000	0.000
109	A	125	GLY	0	0.021	-0.006	16.644	-0.952	-0.952	0.000	0.000	0.000	0.000
110	A	126	SER	0	-0.026	-0.022	17.387	0.675	0.675	0.000	0.000	0.000	0.000
111	A	127	ILE	0	-0.038	-0.020	13.481	-1.361	-1.361	0.000	0.000	0.000	0.000
112	A	128	ILE	0	0.023	0.005	16.420	1.140	1.140	0.000	0.000	0.000	0.000
113	A	129	GLY	0	0.014	0.007	17.441	1.552	1.552	0.000	0.000	0.000	0.000
114	A	130	TYR	0	-0.062	-0.070	13.432	-1.654	-1.654	0.000	0.000	0.000	0.000
115	A	131	GLU	-1	-0.897	-0.927	16.763	-26.106	-26.106	0.000	0.000	0.000	0.000
116	A	132	SER	0	-0.004	-0.031	15.698	-1.677	-1.677	0.000	0.000	0.000	0.000
117	A	133	ASN	0	-0.062	-0.034	17.768	2.196	2.196	0.000	0.000	0.000	0.000
118	A	134	VAL	0	-0.003	0.015	19.507	-1.235	-1.235	0.000	0.000	0.000	0.000
119	A	135	LYS	1	0.904	0.953	20.835	26.130	26.130	0.000	0.000	0.000	0.000
120	A	136	SER	0	0.076	0.037	22.663	-0.531	-0.531	0.000	0.000	0.000	0.000
121	A	137	GLY	0	0.055	0.038	24.708	0.329	0.329	0.000	0.000	0.000	0.000
122	A	138	GLY	0	-0.012	-0.005	24.239	-0.974	-0.974	0.000	0.000	0.000	0.000
123	A	139	VAL	0	0.010	-0.004	20.541	-0.196	-0.196	0.000	0.000	0.000	0.000
124	A	140	GLY	0	0.048	0.027	19.550	-0.797	-0.797	0.000	0.000	0.000	0.000
125	A	141	ALA	0	0.014	0.012	20.319	-0.818	-0.818	0.000	0.000	0.000	0.000
126	A	142	ARG	1	0.913	0.959	22.689	25.131	25.131	0.000	0.000	0.000	0.000
127	A	143	TYR	0	0.015	-0.001	17.932	0.622	0.622	0.000	0.000	0.000	0.000
128	A	144	PHE	0	-0.033	-0.016	14.413	-1.665	-1.665	0.000	0.000	0.000	0.000
129	A	145	GLY	0	0.000	0.027	18.838	-0.234	-0.234	0.000	0.000	0.000	0.000
130	A	146	ILE	0	-0.065	-0.022	20.844	0.456	0.456	0.000	0.000	0.000	0.000
131	A	147	GLY	0	0.039	0.019	23.504	0.580	0.580	0.000	0.000	0.000	0.000
132	A	148	ALA	0	-0.027	-0.040	26.106	-0.593	-0.593	0.000	0.000	0.000	0.000
133	A	149	ASP	-1	-0.855	-0.933	28.116	-21.547	-21.547	0.000	0.000	0.000	0.000
134	A	150	THR	0	-0.068	-0.027	22.780	-0.316	-0.316	0.000	0.000	0.000	0.000
135	A	151	GLN	0	-0.013	-0.013	21.827	0.088	0.088	0.000	0.000	0.000	0.000
136	A	152	TYR	0	-0.077	-0.050	17.917	-1.173	-1.173	0.000	0.000	0.000	0.000
137	A	153	GLN	0	-0.040	-0.032	14.023	2.428	2.428	0.000	0.000	0.000	0.000
138	A	154	LEU	0	-0.038	-0.012	15.740	-1.842	-1.842	0.000	0.000	0.000	0.000
139	A	155	ASP	-1	-0.743	-0.835	12.166	-38.106	-38.106	0.000	0.000	0.000	0.000
140	A	156	GLN	0	-0.039	-0.026	13.150	-1.079	-1.079	0.000	0.000	0.000	0.000
141	A	157	ILE	0	-0.012	-0.005	10.166	1.402	1.402	0.000	0.000	0.000	0.000
142	A	158	ALA	0	0.013	0.013	13.130	-1.369	-1.369	0.000	0.000	0.000	0.000
143	A	159	VAL	0	-0.018	-0.017	11.426	0.473	0.473	0.000	0.000	0.000	0.000
144	A	160	ASN	0	0.006	0.012	14.598	0.885	0.885	0.000	0.000	0.000	0.000
145	A	161	LEU	0	-0.023	-0.014	11.975	-0.835	-0.835	0.000	0.000	0.000	0.000
146	A	162	ARG	1	0.787	0.863	16.611	26.948	26.948	0.000	0.000	0.000	0.000
147	A	163	VAL	0	-0.011	-0.010	19.228	-0.795	-0.795	0.000	0.000	0.000	0.000
148	A	164	VAL	0	0.019	0.007	21.544	0.829	0.829	0.000	0.000	0.000	0.000
149	A	165	ASN	0	0.043	0.016	25.058	-0.661	-0.661	0.000	0.000	0.000	0.000
150	A	166	VAL	0	-0.027	-0.026	26.470	0.579	0.579	0.000	0.000	0.000	0.000
151	A	167	SER	0	-0.050	-0.015	29.116	0.744	0.744	0.000	0.000	0.000	0.000
152	A	168	THR	0	-0.051	-0.061	31.399	0.292	0.292	0.000	0.000	0.000	0.000
153	A	169	GLY	0	0.002	0.008	30.180	0.393	0.393	0.000	0.000	0.000	0.000
154	A	170	GLU	-1	-0.885	-0.912	29.871	-18.605	-18.605	0.000	0.000	0.000	0.000
155	A	171	ILE	0	-0.015	-0.019	24.191	-0.670	-0.670	0.000	0.000	0.000	0.000
156	A	172	LEU	0	-0.007	0.002	24.377	0.162	0.162	0.000	0.000	0.000	0.000
157	A	173	SER	0	-0.009	-0.025	20.581	0.203	0.203	0.000	0.000	0.000	0.000
158	A	174	SER	0	-0.017	-0.011	20.631	-0.577	-0.577	0.000	0.000	0.000	0.000
159	A	175	VAL	0	0.022	0.031	15.571	0.533	0.533	0.000	0.000	0.000	0.000
160	A	176	ASN	0	-0.006	-0.016	16.815	-0.446	-0.446	0.000	0.000	0.000	0.000
161	A	177	THR	0	-0.013	0.005	11.331	0.629	0.629	0.000	0.000	0.000	0.000
162	A	178	SER	0	0.029	0.007	13.863	0.410	0.410	0.000	0.000	0.000	0.000
163	A	179	LYS	0	-0.040	-0.005	7.285	0.676	0.676	0.000	0.000	0.000	0.000
164	A	180	THR	0	0.026	-0.004	11.518	2.744	2.744	0.000	0.000	0.000	0.000
165	A	181	ILE	0	-0.025	-0.010	7.340	-1.233	-1.233	0.000	0.000	0.000	0.000
166	A	182	LEU	0	-0.001	0.018	11.825	2.450	2.450	0.000	0.000	0.000	0.000
167	A	183	SER	0	-0.022	-0.031	11.699	-3.259	-3.259	0.000	0.000	0.000	0.000
168	A	184	TYR	0	0.068	0.018	13.719	2.393	2.393	0.000	0.000	0.000	0.000
169	A	185	GLU	-1	-0.863	-0.921	14.768	-38.234	-38.234	0.000	0.000	0.000	0.000
170	A	186	VAL	0	-0.059	-0.029	13.884	2.013	2.013	0.000	0.000	0.000	0.000
171	A	187	GLN	0	-0.025	-0.020	15.313	0.715	0.715	0.000	0.000	0.000	0.000
172	A	188	ALA	0	0.012	0.012	15.606	-1.497	-1.497	0.000	0.000	0.000	0.000
173	A	189	GLY	0	0.001	0.006	12.963	-0.633	-0.633	0.000	0.000	0.000	0.000
174	A	190	VAL	0	-0.053	-0.024	10.596	-4.895	-4.895	0.000	0.000	0.000	0.000
175	A	191	PHE	0	0.040	0.009	9.925	3.456	3.456	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.864	0.939	10.335	32.921	32.921	0.000	0.000	0.000	0.000
177	A	193	PHE	0	-0.067	-0.061	6.589	-0.829	-0.829	0.000	0.000	0.000	0.000
178	A	194	ILE	0	0.021	0.027	11.759	-0.283	-0.283	0.000	0.000	0.000	0.000
179	A	195	ASP	-1	-0.801	-0.898	9.015	-55.349	-55.349	0.000	0.000	0.000	0.000
180	A	196	TYR	0	0.022	0.003	11.496	1.382	1.382	0.000	0.000	0.000	0.000
181	A	197	GLN	0	-0.003	-0.011	12.236	2.704	2.704	0.000	0.000	0.000	0.000
182	A	198	ARG	1	0.764	0.859	8.531	55.950	55.950	0.000	0.000	0.000	0.000
183	A	199	LEU	0	-0.018	0.000	14.034	0.216	0.216	0.000	0.000	0.000	0.000
184	A	200	LEU	0	-0.075	-0.024	9.154	-0.356	-0.356	0.000	0.000	0.000	0.000
185	A	201	GLU	-1	-0.804	-0.912	13.716	-33.558	-33.558	0.000	0.000	0.000	0.000
186	A	202	GLY	0	0.050	0.015	13.337	-3.026	-3.026	0.000	0.000	0.000	0.000
187	A	203	GLU	-1	-0.954	-0.964	14.108	-32.867	-32.867	0.000	0.000	0.000	0.000
188	A	204	VAL	0	-0.034	-0.024	9.498	-1.006	-1.006	0.000	0.000	0.000	0.000
189	A	205	GLY	0	-0.014	0.013	8.875	-5.654	-5.654	0.000	0.000	0.000	0.000
190	A	206	TYR	0	0.019	0.004	7.665	4.751	4.751	0.000	0.000	0.000	0.000
191	A	207	THR	0	-0.079	-0.046	5.673	-16.124	-16.124	0.000	0.000	0.000	0.000
192	A	208	SER	0	0.046	0.028	6.104	4.053	4.053	0.000	0.000	0.000	0.000
194	A	210	GLU	-1	-0.867	-0.932	6.274	-44.995	-44.995	0.000	0.000	0.000	0.000
195	A	211	PRO	0	0.041	0.016	7.454	-5.501	-5.501	0.000	0.000	0.000	0.000
196	A	212	VAL	0	0.043	0.030	8.470	-4.052	-4.052	0.000	0.000	0.000	0.000
197	A	213	MET	0	-0.008	0.003	5.468	-1.574	-1.574	0.000	0.000	0.000	0.000
200	A	216	LEU	0	0.054	0.022	7.349	0.114	0.114	0.000	0.000	0.000	0.000
204	A	220	ILE	0	0.002	0.010	7.297	4.570	4.570	0.000	0.000	0.000	0.000
206	A	222	THR	0	0.015	-0.003	6.279	4.797	4.797	0.000	0.000	0.000	0.000
207	A	223	GLY	0	0.028	0.022	8.931	4.042	4.042	0.000	0.000	0.000	0.000
208	A	224	VAL	0	-0.023	-0.018	9.828	3.606	3.606	0.000	0.000	0.000	0.000
209	A	225	ILE	0	-0.028	-0.007	8.749	2.800	2.800	0.000	0.000	0.000	0.000
210	A	226	PHE	0	0.025	-0.001	12.290	2.240	2.240	0.000	0.000	0.000	0.000
211	A	227	LEU	0	-0.007	0.000	14.441	2.331	2.331	0.000	0.000	0.000	0.000
212	A	228	ILE	0	-0.012	0.002	13.360	1.771	1.771	0.000	0.000	0.000	0.000
213	A	229	ASN	0	0.039	-0.003	16.620	2.602	2.602	0.000	0.000	0.000	0.000
214	A	230	ASP	-1	-0.783	-0.854	18.583	-24.219	-24.219	0.000	0.000	0.000	0.000
215	A	231	GLY	0	0.019	0.003	19.932	1.343	1.343	0.000	0.000	0.000	0.000
216	A	232	ILE	0	-0.052	-0.024	19.378	1.150	1.150	0.000	0.000	0.000	0.000
217	A	233	ASP	-1	-0.861	-0.916	22.666	-24.263	-24.263	0.000	0.000	0.000	0.000
218	A	234	ARG	1	0.812	0.890	23.743	24.871	24.871	0.000	0.000	0.000	0.000
219	A	235	GLY	0	-0.011	0.012	25.744	0.769	0.769	0.000	0.000	0.000	0.000
220	A	236	LEU	0	-0.048	-0.023	22.680	0.493	0.493	0.000	0.000	0.000	0.000
221	A	237	TRP	0	-0.077	-0.045	18.745	0.073	0.073	0.000	0.000	0.000	0.000
222	A	238	ASP	-1	-0.815	-0.888	24.185	-21.965	-21.965	0.000	0.000	0.000	0.000
223	A	239	LEU	0	-0.047	-0.022	20.173	-0.826	-0.826	0.000	0.000	0.000	0.000
224	A	240	GLN	0	-0.039	-0.013	22.869	0.342	0.342	0.000	0.000	0.000	0.000
225	A	241	ASN	0	0.012	0.007	24.207	1.787	1.787	0.000	0.000	0.000	0.000
226	A	242	LYS	1	0.908	0.932	25.078	20.921	20.921	0.000	0.000	0.000	0.000
227	A	243	ALA	0	0.011	0.001	26.773	-0.110	-0.110	0.000	0.000	0.000	0.000
228	A	244	GLU	-1	-0.868	-0.946	20.464	-29.536	-29.536	0.000	0.000	0.000	0.000
229	A	245	ARG	1	0.857	0.913	21.836	22.993	22.993	0.000	0.000	0.000	0.000
230	A	246	GLN	0	-0.011	-0.019	22.116	-0.769	-0.769	0.000	0.000	0.000	0.000
231	A	247	ASN	0	-0.009	0.002	17.409	-1.530	-1.530	0.000	0.000	0.000	0.000
232	A	248	ASP	-1	-0.863	-0.929	17.293	-31.910	-31.910	0.000	0.000	0.000	0.000
233	A	249	ILE	0	-0.044	-0.020	12.089	-0.887	-0.887	0.000	0.000	0.000	0.000
234	A	250	LEU	0	-0.004	-0.001	15.397	-0.724	-0.724	0.000	0.000	0.000	0.000
235	A	251	VAL	0	-0.003	0.003	17.368	0.678	0.678	0.000	0.000	0.000	0.000
236	A	252	LYS	1	0.849	0.926	10.915	50.104	50.104	0.000	0.000	0.000	0.000
237	A	253	TYR	0	-0.069	-0.101	9.481	-1.469	-1.469	0.000	0.000	0.000	0.000
238	A	254	ARG	1	0.841	0.939	15.179	28.584	28.584	0.000	0.000	0.000	0.000
239	A	255	HIS	0	0.001	-0.001	18.805	1.326	1.326	0.000	0.000	0.000	0.000
240	A	256	MET	0	-0.085	-0.015	13.006	-0.633	-0.633	0.000	0.000	0.000	0.000
241	A	257	SER	-1	-0.945	-0.965	17.137	-28.200	-28.200	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ARG)