FMO DATABASE

FMODB ID: RMJL8

Calculation Name: 7LXT-a-Other547

Preferred Name:

Target Type:

Ligand Name: n-[(1r)-1-(dihydroxyboryl)-3-methylbutyl]-n-(pyrazin-2-ylcarbonyl)-l-phenylalaninamide

Ligand 3-letter code: BO2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7LXT

Chain ID: a

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

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	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2541066.880452
FMO2-HF: Nuclear repulsion	2456757.605246
FMO2-HF: Total energy	-84309.275206
FMO2-MP2: Total energy	-84555.451895

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:28:LYS)

Summations of interaction energy for fragment #1(A:28: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.
17.712	22.628	-0.02	-2.259	-2.635	-0.01

Interaction energy analysis for fragmet #1(A:28:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.870 / q_NPA : 1.918

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	30	TRP	0	0.023	0.037	3.320	3.528	8.298	-0.019	-2.249	-2.501	-0.010
4	A	31	TYR	0	0.060	0.036	5.156	5.077	5.223	-0.001	-0.010	-0.134	0.000
5	A	32	PRO	0	-0.027	-0.007	7.433	0.351	0.351	0.000	0.000	0.000	0.000
6	A	33	TYR	0	-0.025	-0.032	10.498	3.028	3.028	0.000	0.000	0.000	0.000
7	A	34	ILE	0	-0.025	-0.027	10.949	-2.847	-2.847	0.000	0.000	0.000	0.000
8	A	35	ASP	-1	-0.799	-0.884	13.236	-27.454	-27.454	0.000	0.000	0.000	0.000
9	A	36	ASN	0	-0.063	-0.042	16.617	-0.666	-0.666	0.000	0.000	0.000	0.000
10	A	37	GLY	0	0.050	0.031	18.747	0.798	0.798	0.000	0.000	0.000	0.000
11	A	38	GLY	0	0.063	0.041	21.514	0.305	0.305	0.000	0.000	0.000	0.000
12	A	39	THR	0	-0.057	-0.018	25.296	-0.460	-0.460	0.000	0.000	0.000	0.000
13	A	40	VAL	0	0.016	-0.001	28.111	0.373	0.373	0.000	0.000	0.000	0.000
14	A	41	ILE	0	0.004	-0.008	30.757	-0.101	-0.101	0.000	0.000	0.000	0.000
15	A	42	GLY	0	0.006	0.004	34.049	0.213	0.213	0.000	0.000	0.000	0.000
16	A	43	LEU	0	0.000	-0.002	36.574	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	44	THR	0	-0.032	-0.022	40.263	0.107	0.107	0.000	0.000	0.000	0.000
18	A	45	GLY	0	0.089	0.046	43.232	0.139	0.139	0.000	0.000	0.000	0.000
19	A	46	LYS	1	0.862	0.909	47.034	11.736	11.736	0.000	0.000	0.000	0.000
20	A	47	ASP	-1	-0.841	-0.911	49.584	-11.663	-11.663	0.000	0.000	0.000	0.000
21	A	48	TYR	0	0.026	-0.006	45.304	0.149	0.149	0.000	0.000	0.000	0.000
22	A	49	VAL	0	-0.025	0.002	40.965	-0.100	-0.100	0.000	0.000	0.000	0.000
23	A	50	ILE	0	-0.021	-0.007	39.672	0.092	0.092	0.000	0.000	0.000	0.000
24	A	51	LEU	0	-0.010	-0.014	33.934	-0.261	-0.261	0.000	0.000	0.000	0.000
25	A	52	ALA	0	0.025	0.019	35.638	0.083	0.083	0.000	0.000	0.000	0.000
26	A	53	ALA	0	0.010	0.021	30.375	-0.409	-0.409	0.000	0.000	0.000	0.000
27	A	54	ASP	-1	-0.759	-0.853	27.581	-20.811	-20.811	0.000	0.000	0.000	0.000
28	A	55	THR	0	-0.073	-0.049	28.760	-0.121	-0.121	0.000	0.000	0.000	0.000
29	A	56	ARG	1	0.860	0.961	24.056	21.625	21.625	0.000	0.000	0.000	0.000
30	A	57	LEU	0	-0.028	-0.015	20.417	-0.535	-0.535	0.000	0.000	0.000	0.000
31	A	58	SER	0	0.044	0.029	19.772	0.513	0.513	0.000	0.000	0.000	0.000
32	A	59	LEU	0	-0.040	-0.003	12.379	-1.109	-1.109	0.000	0.000	0.000	0.000
33	A	60	SER	0	0.010	-0.010	13.097	1.562	1.562	0.000	0.000	0.000	0.000
34	A	61	TYR	0	0.083	0.039	15.214	1.379	1.379	0.000	0.000	0.000	0.000
35	A	62	SER	0	-0.011	0.020	17.456	1.672	1.672	0.000	0.000	0.000	0.000
36	A	63	ILE	0	0.032	0.004	19.169	-0.735	-0.735	0.000	0.000	0.000	0.000
37	A	64	TYR	0	-0.028	-0.020	15.157	-0.489	-0.489	0.000	0.000	0.000	0.000
38	A	65	THR	0	-0.016	-0.018	21.798	0.855	0.855	0.000	0.000	0.000	0.000
39	A	66	ARG	1	0.885	0.938	25.461	20.123	20.123	0.000	0.000	0.000	0.000
40	A	67	PHE	0	0.010	0.006	28.211	0.626	0.626	0.000	0.000	0.000	0.000
41	A	68	CYS	0	-0.019	-0.015	25.915	-0.582	-0.582	0.000	0.000	0.000	0.000
42	A	69	PRO	0	-0.025	0.006	27.843	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	70	LYS	1	0.874	0.944	23.934	22.937	22.937	0.000	0.000	0.000	0.000
44	A	71	ILE	0	-0.024	-0.011	28.733	-0.149	-0.149	0.000	0.000	0.000	0.000
45	A	72	SER	0	-0.024	-0.017	30.733	0.149	0.149	0.000	0.000	0.000	0.000
46	A	73	LYS	1	0.914	0.959	33.526	15.084	15.084	0.000	0.000	0.000	0.000
47	A	74	LEU	0	-0.066	-0.035	33.758	-0.269	-0.269	0.000	0.000	0.000	0.000
48	A	75	THR	0	0.012	0.005	37.762	0.093	0.093	0.000	0.000	0.000	0.000
49	A	76	ASP	-1	-0.907	-0.965	41.599	-13.642	-13.642	0.000	0.000	0.000	0.000
50	A	77	LYS	1	0.960	0.990	44.079	12.754	12.754	0.000	0.000	0.000	0.000
51	A	78	CYS	0	-0.043	-0.012	38.998	-0.183	-0.183	0.000	0.000	0.000	0.000
52	A	79	ILE	0	0.006	0.006	36.405	-0.141	-0.141	0.000	0.000	0.000	0.000
53	A	80	ILE	0	0.005	0.002	30.144	0.017	0.017	0.000	0.000	0.000	0.000
54	A	81	GLY	0	0.040	0.019	30.941	0.006	0.006	0.000	0.000	0.000	0.000
55	A	82	SER	0	-0.055	-0.053	26.060	0.247	0.247	0.000	0.000	0.000	0.000
56	A	83	SER	0	-0.039	-0.025	24.331	-0.405	-0.405	0.000	0.000	0.000	0.000
57	A	84	GLY	0	0.067	0.013	20.713	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	85	MET	0	-0.018	0.029	14.964	-1.061	-1.061	0.000	0.000	0.000	0.000
59	A	86	GLN	0	0.026	-0.006	18.514	1.785	1.785	0.000	0.000	0.000	0.000
60	A	87	SER	0	-0.021	-0.023	17.957	0.742	0.742	0.000	0.000	0.000	0.000
61	A	88	ASP	-1	-0.824	-0.909	18.656	-29.952	-29.952	0.000	0.000	0.000	0.000
62	A	89	ILE	0	0.024	0.014	21.158	1.168	1.168	0.000	0.000	0.000	0.000
63	A	90	LYS	1	0.976	0.992	23.614	23.297	23.297	0.000	0.000	0.000	0.000
64	A	91	THR	0	-0.050	-0.027	22.197	0.832	0.832	0.000	0.000	0.000	0.000
65	A	92	LEU	0	-0.018	0.003	25.023	0.634	0.634	0.000	0.000	0.000	0.000
66	A	93	HIS	0	0.013	0.014	26.650	1.061	1.061	0.000	0.000	0.000	0.000
67	A	94	SER	0	0.010	-0.001	28.505	0.477	0.477	0.000	0.000	0.000	0.000
68	A	95	LEU	0	-0.031	-0.003	27.427	0.654	0.654	0.000	0.000	0.000	0.000
69	A	96	LEU	0	0.034	0.007	30.143	0.588	0.588	0.000	0.000	0.000	0.000
70	A	97	GLN	0	0.017	0.000	32.461	0.203	0.203	0.000	0.000	0.000	0.000
71	A	98	LYS	1	0.874	0.929	31.975	19.081	19.081	0.000	0.000	0.000	0.000
72	A	99	LYS	0	0.017	0.025	32.615	0.402	0.402	0.000	0.000	0.000	0.000
73	A	100	ILE	0	0.025	0.018	36.236	0.476	0.476	0.000	0.000	0.000	0.000
74	A	101	GLN	0	0.012	0.000	37.794	0.751	0.751	0.000	0.000	0.000	0.000
75	A	102	LEU	0	0.000	0.010	38.498	0.304	0.304	0.000	0.000	0.000	0.000
76	A	103	PHE	0	-0.011	-0.011	40.374	0.322	0.322	0.000	0.000	0.000	0.000
77	A	104	VAL	0	0.016	-0.004	42.327	0.356	0.356	0.000	0.000	0.000	0.000
78	A	105	LEU	0	-0.040	-0.015	42.461	0.356	0.356	0.000	0.000	0.000	0.000
79	A	106	GLU	-1	-0.927	-0.964	43.719	-13.705	-13.705	0.000	0.000	0.000	0.000
80	A	107	HIS	1	0.851	0.930	45.098	13.891	13.891	0.000	0.000	0.000	0.000
81	A	108	SER	0	-0.039	0.002	48.299	0.397	0.397	0.000	0.000	0.000	0.000
82	A	109	HIS	0	-0.023	-0.015	47.498	0.112	0.112	0.000	0.000	0.000	0.000
83	A	110	TYR	0	0.056	0.003	43.160	-0.398	-0.398	0.000	0.000	0.000	0.000
84	A	111	PRO	0	-0.061	-0.006	40.980	0.212	0.212	0.000	0.000	0.000	0.000
85	A	112	ASP	-1	-0.743	-0.891	43.229	-13.739	-13.739	0.000	0.000	0.000	0.000
86	A	113	ILE	0	0.033	0.014	39.112	-0.395	-0.395	0.000	0.000	0.000	0.000
87	A	114	HIS	1	0.825	0.894	40.101	13.499	13.499	0.000	0.000	0.000	0.000
88	A	115	VAL	0	-0.031	-0.004	40.691	-0.249	-0.249	0.000	0.000	0.000	0.000
89	A	116	ILE	0	0.007	-0.004	36.223	-0.482	-0.482	0.000	0.000	0.000	0.000
90	A	117	ALA	0	0.044	0.022	36.048	-0.582	-0.582	0.000	0.000	0.000	0.000
91	A	118	ARG	1	0.910	0.966	35.394	15.337	15.337	0.000	0.000	0.000	0.000
92	A	119	LEU	0	0.012	0.004	34.751	-0.450	-0.450	0.000	0.000	0.000	0.000
93	A	120	LEU	0	0.017	0.010	29.296	-0.605	-0.605	0.000	0.000	0.000	0.000
94	A	121	CYS	0	-0.083	-0.031	30.722	-0.651	-0.651	0.000	0.000	0.000	0.000
95	A	122	VAL	0	0.022	-0.002	30.979	-0.626	-0.626	0.000	0.000	0.000	0.000
96	A	123	ILE	0	-0.013	-0.005	28.090	-0.625	-0.625	0.000	0.000	0.000	0.000
97	A	124	LEU	0	-0.035	-0.016	25.437	-0.895	-0.895	0.000	0.000	0.000	0.000
98	A	125	TYR	0	0.020	0.002	26.121	-1.069	-1.069	0.000	0.000	0.000	0.000
99	A	126	SER	0	-0.025	-0.012	27.659	-0.200	-0.200	0.000	0.000	0.000	0.000
100	A	127	ARG	1	0.870	0.938	18.404	29.153	29.153	0.000	0.000	0.000	0.000
101	A	128	ARG	1	0.937	0.969	22.184	23.535	23.535	0.000	0.000	0.000	0.000
102	A	129	PHE	0	-0.020	-0.019	21.517	-0.456	-0.456	0.000	0.000	0.000	0.000
103	A	130	PHE	0	-0.017	0.003	13.999	-1.751	-1.751	0.000	0.000	0.000	0.000
104	A	131	PRO	0	0.044	0.051	18.565	0.159	0.159	0.000	0.000	0.000	0.000
105	A	132	TYR	0	0.027	0.017	18.906	-1.625	-1.625	0.000	0.000	0.000	0.000
106	A	133	TYR	0	-0.072	-0.054	16.478	0.768	0.768	0.000	0.000	0.000	0.000
107	A	134	ALA	0	0.000	-0.015	19.239	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	135	PHE	0	-0.004	0.014	21.065	0.774	0.774	0.000	0.000	0.000	0.000
109	A	136	ASN	0	0.012	0.015	25.307	-0.166	-0.166	0.000	0.000	0.000	0.000
110	A	137	ILE	0	0.039	0.026	28.649	0.198	0.198	0.000	0.000	0.000	0.000
111	A	138	LEU	0	-0.042	-0.011	32.293	-0.145	-0.145	0.000	0.000	0.000	0.000
112	A	139	ALA	0	0.047	0.015	35.016	0.243	0.243	0.000	0.000	0.000	0.000
113	A	140	GLY	0	0.041	0.000	38.375	-0.123	-0.123	0.000	0.000	0.000	0.000
114	A	141	VAL	0	-0.024	0.003	41.892	0.085	0.085	0.000	0.000	0.000	0.000
115	A	142	ASP	-1	-0.802	-0.865	45.372	-13.236	-13.236	0.000	0.000	0.000	0.000
116	A	143	GLU	-1	-0.969	-0.991	46.983	-11.579	-11.579	0.000	0.000	0.000	0.000
117	A	144	ASN	0	-0.070	-0.047	50.514	-0.093	-0.093	0.000	0.000	0.000	0.000
118	A	145	ASN	0	-0.005	-0.023	49.525	-0.125	-0.125	0.000	0.000	0.000	0.000
119	A	146	LYS	1	0.894	0.953	48.274	11.762	11.762	0.000	0.000	0.000	0.000
120	A	147	GLY	0	0.084	0.062	45.113	-0.181	-0.181	0.000	0.000	0.000	0.000
121	A	148	VAL	0	-0.009	0.020	42.325	-0.066	-0.066	0.000	0.000	0.000	0.000
122	A	149	LEU	0	0.006	-0.005	36.142	-0.294	-0.294	0.000	0.000	0.000	0.000
123	A	150	TYR	0	-0.025	-0.037	35.645	0.010	0.010	0.000	0.000	0.000	0.000
124	A	151	ASN	0	0.032	0.015	31.589	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	152	TYR	0	-0.012	-0.022	28.852	0.168	0.168	0.000	0.000	0.000	0.000
126	A	153	ASP	0	0.004	-0.016	25.785	-0.426	-0.426	0.000	0.000	0.000	0.000
127	A	154	SER	0	-0.008	0.015	21.976	-0.978	-0.978	0.000	0.000	0.000	0.000
128	A	155	VAL	0	-0.016	-0.030	23.205	-0.206	-0.206	0.000	0.000	0.000	0.000
129	A	156	GLY	0	0.008	0.011	25.891	0.520	0.520	0.000	0.000	0.000	0.000
130	A	157	SER	0	-0.010	0.012	29.395	0.481	0.481	0.000	0.000	0.000	0.000
131	A	158	TYR	0	0.016	0.007	31.165	-0.332	-0.332	0.000	0.000	0.000	0.000
132	A	159	CYS	0	-0.024	-0.008	33.920	0.229	0.229	0.000	0.000	0.000	0.000
133	A	160	GLU	-1	-0.854	-0.909	36.620	-14.516	-14.516	0.000	0.000	0.000	0.000
134	A	161	ALA	0	-0.015	-0.004	37.572	0.117	0.117	0.000	0.000	0.000	0.000
135	A	162	THR	0	-0.004	-0.001	39.543	0.009	0.009	0.000	0.000	0.000	0.000
136	A	163	HIS	0	0.007	-0.025	37.894	0.285	0.285	0.000	0.000	0.000	0.000
137	A	164	SER	0	-0.020	-0.008	33.657	-0.376	-0.376	0.000	0.000	0.000	0.000
138	A	165	CYS	0	-0.009	0.016	31.604	0.080	0.080	0.000	0.000	0.000	0.000
139	A	166	VAL	0	-0.009	0.017	27.120	-0.345	-0.345	0.000	0.000	0.000	0.000
140	A	167	GLY	0	0.051	0.014	24.251	0.167	0.167	0.000	0.000	0.000	0.000
141	A	168	SER	0	-0.051	-0.053	22.839	0.200	0.200	0.000	0.000	0.000	0.000
142	A	169	GLY	0	0.064	0.022	24.473	0.246	0.246	0.000	0.000	0.000	0.000
143	A	170	SER	0	-0.102	-0.064	27.320	0.681	0.681	0.000	0.000	0.000	0.000
144	A	171	GLN	0	0.015	-0.018	25.925	0.896	0.896	0.000	0.000	0.000	0.000
145	A	172	LEU	0	0.002	0.010	28.093	0.442	0.442	0.000	0.000	0.000	0.000
146	A	173	ILE	0	0.005	0.000	31.741	0.604	0.604	0.000	0.000	0.000	0.000
147	A	174	LEU	0	0.005	0.007	31.625	0.518	0.518	0.000	0.000	0.000	0.000
148	A	175	PRO	0	0.025	0.006	33.526	0.504	0.504	0.000	0.000	0.000	0.000
149	A	176	ILE	0	-0.007	0.007	36.433	0.469	0.469	0.000	0.000	0.000	0.000
150	A	177	LEU	0	-0.025	-0.016	36.812	0.441	0.441	0.000	0.000	0.000	0.000
151	A	178	ASP	-1	-0.862	-0.929	38.108	-15.261	-15.261	0.000	0.000	0.000	0.000
152	A	179	ASN	0	-0.059	-0.026	40.588	0.562	0.562	0.000	0.000	0.000	0.000
153	A	180	ARG	1	0.758	0.875	40.876	14.622	14.622	0.000	0.000	0.000	0.000
154	A	181	VAL	0	0.055	0.029	42.039	0.085	0.085	0.000	0.000	0.000	0.000
155	A	182	GLU	-1	-0.884	-0.931	42.924	-13.080	-13.080	0.000	0.000	0.000	0.000
156	A	183	GLN	0	-0.008	0.009	45.022	-0.256	-0.256	0.000	0.000	0.000	0.000
157	A	184	LYS	1	0.890	0.938	44.261	13.833	13.833	0.000	0.000	0.000	0.000
158	A	185	ASN	0	-0.066	-0.038	46.824	0.074	0.074	0.000	0.000	0.000	0.000
159	A	186	GLN	0	0.000	-0.006	49.783	0.082	0.082	0.000	0.000	0.000	0.000
160	A	187	LEU	0	0.006	0.002	53.216	0.229	0.229	0.000	0.000	0.000	0.000
161	A	188	ILE	0	0.026	0.024	51.617	-0.152	-0.152	0.000	0.000	0.000	0.000
162	A	189	LYS	1	0.949	0.973	50.117	12.230	12.230	0.000	0.000	0.000	0.000
163	A	190	ASN	0	0.013	-0.017	50.033	-0.192	-0.192	0.000	0.000	0.000	0.000
164	A	191	THR	0	0.035	0.022	50.996	-0.178	-0.178	0.000	0.000	0.000	0.000
165	A	192	ASN	0	-0.095	-0.039	52.592	-0.123	-0.123	0.000	0.000	0.000	0.000
166	A	193	PHE	0	0.042	0.039	47.304	0.014	0.014	0.000	0.000	0.000	0.000
167	A	194	ASN	0	-0.013	-0.018	49.859	0.179	0.179	0.000	0.000	0.000	0.000
168	A	195	LEU	0	0.053	0.032	45.947	-0.161	-0.161	0.000	0.000	0.000	0.000
169	A	196	GLY	0	0.000	0.001	47.457	-0.220	-0.220	0.000	0.000	0.000	0.000
170	A	197	ASP	-1	-0.929	-0.963	48.351	-12.632	-12.632	0.000	0.000	0.000	0.000
171	A	198	ASP	-1	-0.779	-0.879	44.687	-13.411	-13.411	0.000	0.000	0.000	0.000
172	A	199	ILE	0	-0.009	-0.013	43.120	-0.442	-0.442	0.000	0.000	0.000	0.000
173	A	200	ASN	0	-0.006	-0.011	42.607	-0.501	-0.501	0.000	0.000	0.000	0.000
174	A	201	PHE	0	0.024	0.010	42.781	-0.311	-0.311	0.000	0.000	0.000	0.000
175	A	202	VAL	0	0.012	0.008	37.758	-0.388	-0.388	0.000	0.000	0.000	0.000
176	A	203	LYS	1	0.937	0.974	38.191	13.478	13.478	0.000	0.000	0.000	0.000
177	A	204	ASP	-1	-0.844	-0.889	38.764	-15.023	-15.023	0.000	0.000	0.000	0.000
178	A	205	ALA	0	-0.008	0.010	36.408	-0.335	-0.335	0.000	0.000	0.000	0.000
179	A	206	ILE	0	0.000	-0.008	31.825	-0.461	-0.461	0.000	0.000	0.000	0.000
180	A	207	THR	0	0.003	-0.003	33.746	-0.516	-0.516	0.000	0.000	0.000	0.000
181	A	208	SER	0	-0.015	-0.014	34.970	-0.402	-0.402	0.000	0.000	0.000	0.000
182	A	209	ALA	0	-0.021	-0.016	30.613	-0.341	-0.341	0.000	0.000	0.000	0.000
183	A	210	THR	0	-0.024	-0.044	30.529	-0.571	-0.571	0.000	0.000	0.000	0.000
184	A	211	GLU	-1	-0.985	-0.987	30.822	-16.739	-16.739	0.000	0.000	0.000	0.000
185	A	212	ARG	1	0.872	0.947	30.708	17.531	17.531	0.000	0.000	0.000	0.000
186	A	213	ASP	-1	-0.768	-0.848	24.933	-23.419	-23.419	0.000	0.000	0.000	0.000
187	A	214	ILE	0	0.002	0.014	21.874	0.232	0.232	0.000	0.000	0.000	0.000
188	A	215	TYR	0	-0.103	-0.075	17.663	-0.204	-0.204	0.000	0.000	0.000	0.000
189	A	216	THR	0	-0.032	-0.021	23.815	0.159	0.159	0.000	0.000	0.000	0.000
190	A	217	GLY	0	-0.044	-0.051	27.418	-0.077	-0.077	0.000	0.000	0.000	0.000
191	A	218	ASP	-1	-0.804	-0.896	28.628	-19.655	-19.655	0.000	0.000	0.000	0.000
192	A	219	LYS	1	0.945	0.982	31.291	17.698	17.698	0.000	0.000	0.000	0.000
193	A	220	THR	0	-0.043	-0.030	31.958	-0.499	-0.499	0.000	0.000	0.000	0.000
194	A	221	LEU	0	-0.014	-0.008	33.274	0.462	0.462	0.000	0.000	0.000	0.000
195	A	222	ILE	0	0.005	-0.006	35.627	-0.264	-0.264	0.000	0.000	0.000	0.000
196	A	223	TYR	0	0.016	0.001	35.630	0.431	0.431	0.000	0.000	0.000	0.000
197	A	224	VAL	0	-0.003	-0.003	39.363	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	225	ILE	0	-0.046	-0.016	40.422	0.037	0.037	0.000	0.000	0.000	0.000
199	A	226	ASP	-1	-0.776	-0.894	44.332	-12.133	-12.133	0.000	0.000	0.000	0.000
200	A	227	LYS	1	0.825	0.890	48.122	11.539	11.539	0.000	0.000	0.000	0.000
201	A	228	MET	0	-0.072	-0.021	50.510	0.022	0.022	0.000	0.000	0.000	0.000
202	A	229	GLY	0	-0.008	0.000	47.086	0.004	0.004	0.000	0.000	0.000	0.000
203	A	230	ILE	0	-0.040	-0.022	40.317	-0.146	-0.146	0.000	0.000	0.000	0.000
204	A	231	ASN	0	0.007	0.010	43.882	0.131	0.131	0.000	0.000	0.000	0.000
205	A	232	VAL	0	0.006	-0.009	38.449	-0.256	-0.256	0.000	0.000	0.000	0.000
206	A	233	ASN	0	-0.052	-0.014	40.931	0.218	0.218	0.000	0.000	0.000	0.000
207	A	234	THR	0	0.005	-0.012	37.153	-0.422	-0.422	0.000	0.000	0.000	0.000
208	A	235	LEU	0	-0.011	-0.007	37.856	0.466	0.466	0.000	0.000	0.000	0.000
209	A	236	ASP	-1	-0.892	-0.944	36.347	-16.326	-16.326	0.000	0.000	0.000	0.000
210	A	237	LEU	0	-0.035	-0.018	32.860	0.344	0.344	0.000	0.000	0.000	0.000
211	A	238	LYS	1	0.863	0.920	31.713	18.311	18.311	0.000	0.000	0.000	0.000
212	A	239	GLN	0	-0.039	-0.038	31.274	-0.735	-0.735	0.000	0.000	0.000	0.000
213	A	240	ASP	-2	-1.672	-1.795	27.729	-39.742	-39.742	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:LYS)