FMO DATABASE

FMODB ID: 9QQ72

Calculation Name: 6JC5-H-Xray547

Preferred Name:

Target Type:

Ligand Name: {2-[(1s)-1-amino-3-methylbutyl]-5-hydroxy-4-(2-methylpropyl)-1h-imidazol-1-yl}acetic acid

Ligand 3-letter code: BJF

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6JC5

Chain ID: H

ChEMBL ID:

UniProt ID: A0A4V8

Base Structure: X-ray

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	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2743712.726474
FMO2-HF: Nuclear repulsion	2654305.317633
FMO2-HF: Total energy	-89407.40884
FMO2-MP2: Total energy	-89660.692094

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(H:4:LEU)

Summations of interaction energy for fragment #1(H:4:LEU)

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.
-5.7739999999999	-1.6189999999999	3.436	-1.716	-5.875	-0.011

Interaction energy analysis for fragmet #1(H:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.913

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	H	6	LYS	1	0.925	0.948	3.746	41.271	42.664	-0.013	-0.709	-0.671	0.000
77	H	82	GLN	0	-0.028	-0.031	4.868	-5.109	-5.008	-0.001	-0.002	-0.098	0.000
79	H	84	PHE	0	-0.029	0.026	2.372	-0.543	-0.184	1.218	-0.331	-1.247	0.000
80	H	85	PRO	0	-0.029	-0.038	2.280	-5.225	-3.570	1.720	-0.736	-2.638	-0.005
81	H	86	GLU	-1	-0.809	-0.895	3.210	-28.993	-29.301	0.107	0.396	-0.195	-0.001
105	H	110	LEU	0	-0.017	-0.023	2.562	-2.880	-1.925	0.405	-0.334	-1.026	-0.005
4	H	7	GLU	-1	-0.897	-0.956	6.438	-24.622	-24.622	0.000	0.000	0.000	0.000
5	H	8	SER	0	-0.032	-0.010	9.798	2.647	2.647	0.000	0.000	0.000	0.000
6	H	9	MET	0	0.014	0.049	5.584	-4.594	-4.594	0.000	0.000	0.000	0.000
7	H	10	ARG	1	0.857	0.911	10.368	20.173	20.173	0.000	0.000	0.000	0.000
8	H	11	ILE	0	-0.012	-0.002	11.123	-1.929	-1.929	0.000	0.000	0.000	0.000
9	H	12	LYS	1	0.961	0.975	13.570	20.213	20.213	0.000	0.000	0.000	0.000
10	H	13	MET	0	-0.027	-0.011	15.218	-0.809	-0.809	0.000	0.000	0.000	0.000
11	H	14	ASP	-1	-0.856	-0.909	17.965	-13.763	-13.763	0.000	0.000	0.000	0.000
12	H	15	MET	0	-0.044	-0.025	20.744	-0.060	-0.060	0.000	0.000	0.000	0.000
13	H	16	GLU	-1	-0.811	-0.877	23.322	-10.538	-10.538	0.000	0.000	0.000	0.000
14	H	17	GLY	0	0.034	0.002	26.382	-0.245	-0.245	0.000	0.000	0.000	0.000
15	H	18	THR	0	-0.052	-0.018	29.043	0.359	0.359	0.000	0.000	0.000	0.000
16	H	19	VAL	0	0.013	0.021	31.941	-0.136	-0.136	0.000	0.000	0.000	0.000
17	H	20	ASN	0	-0.028	-0.034	34.533	0.056	0.056	0.000	0.000	0.000	0.000
18	H	21	GLY	0	-0.005	0.006	37.022	0.216	0.216	0.000	0.000	0.000	0.000
19	H	22	HIS	0	-0.038	-0.022	34.902	0.207	0.207	0.000	0.000	0.000	0.000
20	H	23	TYR	0	-0.058	-0.055	29.871	-0.219	-0.219	0.000	0.000	0.000	0.000
21	H	24	PHE	0	-0.010	-0.022	27.846	0.115	0.115	0.000	0.000	0.000	0.000
22	H	25	LYS	1	0.840	0.902	27.372	9.688	9.688	0.000	0.000	0.000	0.000
23	H	26	CYS	0	-0.072	-0.031	25.184	0.402	0.402	0.000	0.000	0.000	0.000
24	H	27	GLU	-1	-0.824	-0.891	22.609	-12.688	-12.688	0.000	0.000	0.000	0.000
25	H	28	GLY	0	-0.002	-0.020	20.885	0.423	0.423	0.000	0.000	0.000	0.000
26	H	29	GLU	-1	-0.823	-0.877	18.026	-16.249	-16.249	0.000	0.000	0.000	0.000
27	H	30	GLY	0	0.035	0.007	16.819	0.801	0.801	0.000	0.000	0.000	0.000
28	H	31	ASP	-1	-0.926	-0.952	14.556	-18.185	-18.185	0.000	0.000	0.000	0.000
29	H	32	GLY	0	0.099	0.039	14.062	1.207	1.207	0.000	0.000	0.000	0.000
30	H	33	ASN	0	0.047	0.033	12.113	-3.340	-3.340	0.000	0.000	0.000	0.000
31	H	34	PRO	0	-0.022	-0.019	8.332	1.247	1.247	0.000	0.000	0.000	0.000
32	H	35	PHE	0	-0.001	-0.006	5.237	0.104	0.104	0.000	0.000	0.000	0.000
33	H	36	THR	0	0.015	0.009	11.398	0.979	0.979	0.000	0.000	0.000	0.000
34	H	37	GLY	0	0.000	0.026	14.026	1.255	1.255	0.000	0.000	0.000	0.000
35	H	38	THR	0	-0.033	-0.018	15.446	1.465	1.465	0.000	0.000	0.000	0.000
36	H	39	GLN	0	0.028	0.013	15.269	-2.056	-2.056	0.000	0.000	0.000	0.000
37	H	40	SER	0	-0.047	-0.023	17.446	1.228	1.228	0.000	0.000	0.000	0.000
38	H	41	MET	0	-0.017	-0.006	17.670	-0.858	-0.858	0.000	0.000	0.000	0.000
39	H	42	ARG	1	0.810	0.899	19.657	15.361	15.361	0.000	0.000	0.000	0.000
40	H	43	ILE	0	-0.005	-0.006	21.738	-0.466	-0.466	0.000	0.000	0.000	0.000
41	H	44	HIS	0	-0.051	-0.039	24.637	0.183	0.183	0.000	0.000	0.000	0.000
42	H	45	VAL	0	-0.006	-0.018	26.853	-0.282	-0.282	0.000	0.000	0.000	0.000
43	H	46	THR	0	-0.034	-0.007	26.979	0.400	0.400	0.000	0.000	0.000	0.000
44	H	47	GLU	-1	-0.813	-0.898	29.686	-9.061	-9.061	0.000	0.000	0.000	0.000
45	H	48	GLY	0	0.047	0.024	31.804	-0.154	-0.154	0.000	0.000	0.000	0.000
46	H	49	ALA	0	0.008	0.034	33.234	0.036	0.036	0.000	0.000	0.000	0.000
47	H	50	PRO	0	-0.054	-0.030	34.957	0.186	0.186	0.000	0.000	0.000	0.000
48	H	51	LEU	0	0.019	0.001	30.698	0.075	0.075	0.000	0.000	0.000	0.000
49	H	52	PRO	0	-0.055	-0.015	35.429	0.068	0.068	0.000	0.000	0.000	0.000
50	H	53	PHE	0	-0.001	-0.024	31.692	0.125	0.125	0.000	0.000	0.000	0.000
51	H	54	ALA	0	0.004	0.012	34.448	-0.163	-0.163	0.000	0.000	0.000	0.000
52	H	55	PHE	0	0.059	0.010	25.446	-0.162	-0.162	0.000	0.000	0.000	0.000
53	H	56	ASP	-1	-0.782	-0.878	29.073	-10.048	-10.048	0.000	0.000	0.000	0.000
54	H	57	ILE	0	-0.003	-0.011	28.884	-0.350	-0.350	0.000	0.000	0.000	0.000
55	H	58	LEU	0	-0.003	-0.003	26.586	-0.222	-0.222	0.000	0.000	0.000	0.000
56	H	59	ALA	0	0.033	0.038	24.557	-0.535	-0.535	0.000	0.000	0.000	0.000
57	H	60	PRO	0	0.021	0.002	23.010	-0.740	-0.740	0.000	0.000	0.000	0.000
58	H	61	CYS	0	-0.061	-0.026	22.350	-0.205	-0.205	0.000	0.000	0.000	0.000
59	H	62	CYS	0	-0.037	-0.012	19.573	-0.437	-0.437	0.000	0.000	0.000	0.000
60	H	63	ILE	0	-0.054	-0.018	17.846	-0.852	-0.852	0.000	0.000	0.000	0.000
61	H	66	SER	0	0.073	0.055	14.047	-1.048	-1.048	0.000	0.000	0.000	0.000
62	H	67	ARG	1	0.876	0.904	14.280	15.124	15.124	0.000	0.000	0.000	0.000
63	H	68	THR	0	0.049	0.016	7.816	-0.169	-0.169	0.000	0.000	0.000	0.000
64	H	69	PHE	0	-0.084	-0.028	10.431	-2.487	-2.487	0.000	0.000	0.000	0.000
65	H	70	ILE	0	-0.009	0.009	12.423	1.787	1.787	0.000	0.000	0.000	0.000
66	H	71	HIS	0	-0.035	-0.021	12.983	-0.782	-0.782	0.000	0.000	0.000	0.000
67	H	72	HIS	0	-0.018	-0.023	12.620	2.348	2.348	0.000	0.000	0.000	0.000
68	H	73	THR	0	-0.010	-0.017	15.422	-0.129	-0.129	0.000	0.000	0.000	0.000
69	H	74	ALA	0	0.009	-0.017	18.292	-0.173	-0.173	0.000	0.000	0.000	0.000
70	H	75	GLY	0	0.024	0.018	16.849	0.430	0.430	0.000	0.000	0.000	0.000
71	H	76	ILE	0	-0.060	-0.006	16.590	-0.137	-0.137	0.000	0.000	0.000	0.000
72	H	77	PRO	0	-0.006	-0.006	13.491	-1.184	-1.184	0.000	0.000	0.000	0.000
73	H	78	ASP	-1	-0.761	-0.865	9.992	-26.132	-26.132	0.000	0.000	0.000	0.000
74	H	79	PHE	0	0.036	0.007	9.932	-2.077	-2.077	0.000	0.000	0.000	0.000
75	H	80	PHE	0	0.027	0.027	9.823	-0.649	-0.649	0.000	0.000	0.000	0.000
76	H	81	LYS	1	0.791	0.877	6.087	26.524	26.524	0.000	0.000	0.000	0.000
78	H	83	SER	0	-0.020	0.000	6.115	0.658	0.658	0.000	0.000	0.000	0.000
82	H	87	GLY	0	0.016	0.014	6.529	1.728	1.728	0.000	0.000	0.000	0.000
83	H	88	PHE	0	-0.048	-0.038	7.939	0.816	0.816	0.000	0.000	0.000	0.000
84	H	89	THR	0	-0.007	0.005	11.446	0.590	0.590	0.000	0.000	0.000	0.000
85	H	90	TRP	0	-0.025	-0.013	15.095	0.130	0.130	0.000	0.000	0.000	0.000
86	H	91	GLU	-1	-0.817	-0.894	18.035	-12.252	-12.252	0.000	0.000	0.000	0.000
87	H	92	ARG	1	0.865	0.915	20.606	13.277	13.277	0.000	0.000	0.000	0.000
88	H	93	THR	0	0.019	0.026	24.614	0.281	0.281	0.000	0.000	0.000	0.000
89	H	94	THR	0	-0.009	-0.011	27.785	-0.227	-0.227	0.000	0.000	0.000	0.000
90	H	95	THR	0	0.004	0.002	30.056	0.155	0.155	0.000	0.000	0.000	0.000
91	H	96	TYR	0	0.024	-0.016	31.215	-0.207	-0.207	0.000	0.000	0.000	0.000
92	H	97	GLU	-1	-0.854	-0.924	36.093	-7.974	-7.974	0.000	0.000	0.000	0.000
93	H	98	ASP	-1	-0.902	-0.964	39.084	-7.803	-7.803	0.000	0.000	0.000	0.000
94	H	99	GLY	0	0.011	0.011	39.878	0.176	0.176	0.000	0.000	0.000	0.000
95	H	100	GLY	0	0.019	0.027	37.030	-0.025	-0.025	0.000	0.000	0.000	0.000
96	H	101	ILE	0	-0.020	-0.011	32.488	-0.171	-0.171	0.000	0.000	0.000	0.000
97	H	102	LEU	0	-0.014	-0.005	27.619	0.074	0.074	0.000	0.000	0.000	0.000
98	H	103	THR	0	0.006	-0.001	27.499	-0.203	-0.203	0.000	0.000	0.000	0.000
99	H	104	ALA	0	-0.003	-0.008	23.736	0.035	0.035	0.000	0.000	0.000	0.000
100	H	105	HIS	0	0.005	0.005	18.780	0.225	0.225	0.000	0.000	0.000	0.000
101	H	106	GLN	0	0.019	0.029	14.554	-0.146	-0.146	0.000	0.000	0.000	0.000
102	H	107	ASP	-1	-0.841	-0.898	13.566	-19.049	-19.049	0.000	0.000	0.000	0.000
103	H	108	THR	0	0.003	-0.009	9.527	-0.148	-0.148	0.000	0.000	0.000	0.000
104	H	109	SER	0	0.014	0.003	8.730	-0.597	-0.597	0.000	0.000	0.000	0.000
106	H	111	GLU	-1	-0.906	-0.937	6.819	-22.565	-22.565	0.000	0.000	0.000	0.000
107	H	112	GLY	0	-0.013	-0.013	6.462	1.373	1.373	0.000	0.000	0.000	0.000
108	H	113	ASN	0	-0.044	-0.038	5.829	-9.234	-9.234	0.000	0.000	0.000	0.000
109	H	114	CYS	0	-0.037	-0.013	7.893	2.647	2.647	0.000	0.000	0.000	0.000
110	H	115	LEU	0	0.002	0.009	6.606	-1.799	-1.799	0.000	0.000	0.000	0.000
111	H	116	ILE	0	0.019	0.005	9.456	1.925	1.925	0.000	0.000	0.000	0.000
112	H	117	TYR	0	-0.043	-0.051	11.595	-1.083	-1.083	0.000	0.000	0.000	0.000
113	H	118	LYS	1	0.986	0.995	15.070	14.534	14.534	0.000	0.000	0.000	0.000
114	H	119	VAL	0	0.014	-0.004	18.029	-0.110	-0.110	0.000	0.000	0.000	0.000
115	H	120	LYS	1	0.816	0.907	20.708	12.356	12.356	0.000	0.000	0.000	0.000
116	H	121	VAL	0	0.022	0.001	24.132	-0.129	-0.129	0.000	0.000	0.000	0.000
117	H	122	LEU	0	0.005	0.004	26.945	0.280	0.280	0.000	0.000	0.000	0.000
118	H	123	GLY	0	-0.001	0.000	30.492	-0.062	-0.062	0.000	0.000	0.000	0.000
119	H	124	THR	0	-0.035	-0.029	33.029	0.282	0.282	0.000	0.000	0.000	0.000
120	H	125	ASN	0	0.001	-0.020	36.515	0.060	0.060	0.000	0.000	0.000	0.000
121	H	126	PHE	0	0.039	0.037	33.383	0.050	0.050	0.000	0.000	0.000	0.000
122	H	127	PRO	0	0.041	0.041	39.408	0.118	0.118	0.000	0.000	0.000	0.000
123	H	128	ALA	0	0.021	-0.005	42.353	-0.094	-0.094	0.000	0.000	0.000	0.000
124	H	129	ASP	-1	-0.946	-0.983	44.237	-6.719	-6.719	0.000	0.000	0.000	0.000
125	H	130	GLY	0	0.056	0.038	42.315	0.026	0.026	0.000	0.000	0.000	0.000
126	H	131	PRO	0	0.006	-0.013	39.172	-0.046	-0.046	0.000	0.000	0.000	0.000
127	H	132	VAL	0	0.028	0.023	35.248	-0.073	-0.073	0.000	0.000	0.000	0.000
128	H	133	MET	0	0.019	0.016	37.731	-0.171	-0.171	0.000	0.000	0.000	0.000
129	H	134	LYS	1	0.885	0.959	40.005	6.972	6.972	0.000	0.000	0.000	0.000
130	H	135	ASN	0	-0.058	-0.021	36.753	-0.026	-0.026	0.000	0.000	0.000	0.000
131	H	136	LYS	1	0.794	0.883	38.950	7.574	7.574	0.000	0.000	0.000	0.000
132	H	137	SER	0	0.035	-0.005	34.920	0.134	0.134	0.000	0.000	0.000	0.000
133	H	138	GLU	-1	-0.918	-0.953	35.548	-8.128	-8.128	0.000	0.000	0.000	0.000
134	H	139	GLY	0	0.000	0.012	31.608	-0.172	-0.172	0.000	0.000	0.000	0.000
135	H	140	TRP	0	-0.040	-0.038	28.328	0.275	0.275	0.000	0.000	0.000	0.000
136	H	141	GLU	-1	-0.772	-0.865	30.966	-9.135	-9.135	0.000	0.000	0.000	0.000
137	H	142	PRO	0	-0.094	-0.044	27.655	-0.331	-0.331	0.000	0.000	0.000	0.000
138	H	143	CYS	0	-0.054	0.014	26.188	0.238	0.238	0.000	0.000	0.000	0.000
139	H	144	THR	0	0.047	-0.007	25.300	-0.343	-0.343	0.000	0.000	0.000	0.000
140	H	145	GLU	-1	-0.778	-0.841	20.931	-13.948	-13.948	0.000	0.000	0.000	0.000
141	H	146	VAL	0	0.028	0.011	23.646	-0.389	-0.389	0.000	0.000	0.000	0.000
142	H	147	VAL	0	-0.027	-0.025	18.449	-0.133	-0.133	0.000	0.000	0.000	0.000
143	H	148	TYR	0	0.004	-0.002	21.634	0.032	0.032	0.000	0.000	0.000	0.000
144	H	149	PRO	0	-0.023	-0.002	19.142	-0.237	-0.237	0.000	0.000	0.000	0.000
145	H	150	ASP	-1	-0.910	-0.958	20.607	-10.943	-10.943	0.000	0.000	0.000	0.000
146	H	151	ASN	0	0.012	-0.006	21.215	-0.454	-0.454	0.000	0.000	0.000	0.000
147	H	152	GLY	0	-0.006	-0.008	17.297	-0.119	-0.119	0.000	0.000	0.000	0.000
148	H	153	VAL	0	-0.026	-0.008	16.375	-0.985	-0.985	0.000	0.000	0.000	0.000
149	H	154	LEU	0	-0.025	-0.007	15.346	0.212	0.212	0.000	0.000	0.000	0.000
150	H	155	CYS	0	-0.010	0.006	18.277	0.166	0.166	0.000	0.000	0.000	0.000
151	H	156	GLY	0	0.004	-0.004	21.417	-0.368	-0.368	0.000	0.000	0.000	0.000
152	H	157	ARG	1	0.886	0.944	22.693	11.671	11.671	0.000	0.000	0.000	0.000
153	H	158	ASN	0	0.055	0.003	24.948	0.104	0.104	0.000	0.000	0.000	0.000
154	H	159	VAL	0	0.032	0.032	27.467	0.235	0.235	0.000	0.000	0.000	0.000
155	H	160	MET	0	-0.033	-0.014	26.450	-0.298	-0.298	0.000	0.000	0.000	0.000
156	H	161	ALA	0	0.042	0.013	30.785	0.297	0.297	0.000	0.000	0.000	0.000
157	H	162	LEU	0	-0.009	-0.002	32.899	-0.171	-0.171	0.000	0.000	0.000	0.000
158	H	163	LYS	1	0.802	0.886	33.614	9.562	9.562	0.000	0.000	0.000	0.000
159	H	164	VAL	0	0.019	0.006	36.694	-0.048	-0.048	0.000	0.000	0.000	0.000
160	H	165	GLY	0	0.022	0.013	40.100	0.223	0.223	0.000	0.000	0.000	0.000
161	H	166	ASP	-1	-0.925	-0.961	41.095	-7.169	-7.169	0.000	0.000	0.000	0.000
162	H	167	ARG	1	0.934	0.976	42.315	6.903	6.903	0.000	0.000	0.000	0.000
163	H	168	ARG	1	0.778	0.863	36.532	8.094	8.094	0.000	0.000	0.000	0.000
164	H	169	LEU	0	-0.034	0.011	36.902	0.181	0.181	0.000	0.000	0.000	0.000
165	H	170	ILE	0	0.022	0.014	34.900	-0.302	-0.302	0.000	0.000	0.000	0.000
166	H	171	CYS	0	-0.040	-0.009	31.238	0.037	0.037	0.000	0.000	0.000	0.000
167	H	172	HIS	0	-0.028	-0.021	31.382	-0.445	-0.445	0.000	0.000	0.000	0.000
168	H	173	LEU	0	-0.029	-0.013	25.171	-0.045	-0.045	0.000	0.000	0.000	0.000
169	H	174	TYR	0	-0.001	-0.015	27.000	-0.190	-0.190	0.000	0.000	0.000	0.000
170	H	175	SER	0	-0.008	0.000	21.361	0.061	0.061	0.000	0.000	0.000	0.000
171	H	176	SER	0	0.011	0.005	20.975	0.251	0.251	0.000	0.000	0.000	0.000
172	H	177	TYR	0	-0.059	-0.059	15.540	-0.267	-0.267	0.000	0.000	0.000	0.000
173	H	178	LYS	1	0.849	0.913	15.905	13.284	13.284	0.000	0.000	0.000	0.000
174	H	179	SER	0	0.037	-0.007	9.942	-0.763	-0.763	0.000	0.000	0.000	0.000
175	H	180	LYS	1	0.819	0.895	10.136	21.957	21.957	0.000	0.000	0.000	0.000
176	H	181	LYS	1	0.807	0.913	5.217	33.535	33.535	0.000	0.000	0.000	0.000
177	H	182	ALA	0	0.012	0.003	10.331	1.392	1.392	0.000	0.000	0.000	0.000
178	H	183	ILE	0	0.069	0.026	12.757	-0.662	-0.662	0.000	0.000	0.000	0.000
179	H	184	ARG	1	0.892	0.942	14.947	15.265	15.265	0.000	0.000	0.000	0.000
180	H	185	ALA	0	-0.027	-0.009	10.601	0.284	0.284	0.000	0.000	0.000	0.000
181	H	186	LEU	0	-0.006	0.008	9.163	-2.175	-2.175	0.000	0.000	0.000	0.000
182	H	187	THR	0	-0.016	-0.001	11.520	2.006	2.006	0.000	0.000	0.000	0.000
183	H	188	MET	0	-0.012	0.005	13.489	-1.112	-1.112	0.000	0.000	0.000	0.000
184	H	189	PRO	0	-0.016	0.002	14.624	0.477	0.477	0.000	0.000	0.000	0.000
185	H	190	GLY	0	0.071	0.030	17.399	0.547	0.547	0.000	0.000	0.000	0.000
186	H	191	PHE	0	-0.005	-0.007	20.876	-0.450	-0.450	0.000	0.000	0.000	0.000
187	H	192	HIS	1	0.834	0.918	17.874	15.597	15.597	0.000	0.000	0.000	0.000
188	H	193	PHE	0	0.053	0.032	22.963	0.234	0.234	0.000	0.000	0.000	0.000
189	H	194	THR	0	-0.032	-0.032	18.513	-1.190	-1.190	0.000	0.000	0.000	0.000
190	H	195	ASP	-1	-0.789	-0.832	21.247	-11.719	-11.719	0.000	0.000	0.000	0.000
191	H	196	ILE	0	0.002	-0.014	20.587	-0.793	-0.793	0.000	0.000	0.000	0.000
192	H	197	ARG	1	0.938	0.968	22.855	11.901	11.901	0.000	0.000	0.000	0.000
193	H	198	LEU	0	0.035	0.024	22.481	-0.392	-0.392	0.000	0.000	0.000	0.000
194	H	199	GLN	0	-0.027	-0.025	24.672	0.402	0.402	0.000	0.000	0.000	0.000
195	H	200	MET	0	0.049	0.025	25.720	-0.325	-0.325	0.000	0.000	0.000	0.000
196	H	201	PRO	0	-0.050	-0.012	26.259	0.415	0.415	0.000	0.000	0.000	0.000
197	H	202	ARG	1	0.883	0.937	28.853	10.964	10.964	0.000	0.000	0.000	0.000
198	H	203	LYS	1	0.997	1.008	29.757	8.618	8.618	0.000	0.000	0.000	0.000
199	H	204	LYS	1	0.952	0.969	32.217	9.366	9.366	0.000	0.000	0.000	0.000
200	H	205	LYS	1	0.938	0.955	33.911	7.691	7.691	0.000	0.000	0.000	0.000
201	H	206	ASP	-1	-0.837	-0.894	34.344	-8.414	-8.414	0.000	0.000	0.000	0.000
202	H	207	GLU	-1	-0.860	-0.923	32.273	-9.079	-9.079	0.000	0.000	0.000	0.000
203	H	208	TYR	0	-0.005	-0.002	28.765	-0.224	-0.224	0.000	0.000	0.000	0.000
204	H	209	PHE	0	0.007	-0.012	27.309	0.368	0.368	0.000	0.000	0.000	0.000
205	H	210	GLU	-1	-0.850	-0.916	25.220	-12.118	-12.118	0.000	0.000	0.000	0.000
206	H	211	LEU	0	-0.015	-0.022	22.434	0.392	0.392	0.000	0.000	0.000	0.000
207	H	212	TYR	0	0.003	-0.007	21.081	-0.546	-0.546	0.000	0.000	0.000	0.000
208	H	213	GLU	-1	-0.850	-0.922	18.526	-15.518	-15.518	0.000	0.000	0.000	0.000
209	H	214	ALA	0	-0.001	0.008	19.534	-0.691	-0.691	0.000	0.000	0.000	0.000
210	H	215	SER	0	-0.021	-0.025	17.249	1.073	1.073	0.000	0.000	0.000	0.000
211	H	216	VAL	0	0.005	-0.001	17.484	-1.150	-1.150	0.000	0.000	0.000	0.000
212	H	217	ALA	0	-0.019	0.009	16.834	0.776	0.776	0.000	0.000	0.000	0.000
213	H	218	ARG	1	0.808	0.886	18.902	11.571	11.571	0.000	0.000	0.000	0.000
214	H	219	TYR	0	0.046	0.009	21.239	0.055	0.055	0.000	0.000	0.000	0.000
215	H	220	SER	0	-0.006	-0.012	24.712	0.052	0.052	0.000	0.000	0.000	0.000
216	H	221	ASP	-1	-0.843	-0.914	27.763	-11.397	-11.397	0.000	0.000	0.000	0.000
217	H	222	LEU	0	-0.062	-0.019	29.974	0.285	0.285	0.000	0.000	0.000	0.000
218	H	223	PRO	0	-0.001	-0.003	32.039	-0.255	-0.255	0.000	0.000	0.000	0.000
219	H	224	GLU	-1	-0.947	-0.970	32.228	-9.580	-9.580	0.000	0.000	0.000	0.000
220	H	225	LYS	0	-0.009	-0.001	34.467	-0.231	-0.231	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:4:LEU)