FMO DATABASE

FMODB ID: 5GG1Z

Calculation Name: 6DEJ-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 4-[(4z)-1-(carboxymethyl)-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-2-yl]-4-iminobutanoic acid | dodecaethylene glycol | sulfate ion | chloride ion

Ligand 3-letter code: CRU | 12P | SO4 | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6DEJ

Chain ID: B

ChEMBL ID:

UniProt ID: Q95W85

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	224
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2824217.48364
FMO2-HF: Nuclear repulsion	2733139.348173
FMO2-HF: Total energy	-91078.135466
FMO2-MP2: Total energy	-91336.522563

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(B:2:MET)

Summations of interaction energy for fragment #1(B:2:MET)

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.
-28.488	-18.345	12.808	-7.657	-15.293	-0.079

Interaction energy analysis for fragmet #1(B:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.919

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	B	4	GLY	0	0.034	0.024	3.854	8.105	11.083	-0.029	-1.551	-1.398	-0.003
5	B	6	LEU	0	0.028	0.026	4.610	1.699	1.888	-0.001	-0.017	-0.171	0.000
6	B	7	LYS	1	0.852	0.907	2.449	23.515	25.788	0.965	-1.548	-1.690	-0.014
7	B	8	GLU	-1	-0.872	-0.953	2.391	-54.226	-52.149	3.125	-1.521	-3.681	-0.020
8	B	9	SER	0	-0.042	-0.006	4.544	5.917	6.030	-0.001	-0.020	-0.093	0.000
33	B	34	ASN	0	0.045	0.033	4.365	-4.968	-4.857	-0.001	-0.005	-0.105	0.000
35	B	36	PHE	0	0.020	-0.019	2.540	-9.622	-7.340	8.751	-2.979	-8.053	-0.042
36	B	37	ALA	0	0.006	0.006	4.524	2.460	2.580	-0.001	-0.016	-0.102	0.000
4	B	5	LEU	0	0.017	0.006	5.770	-0.676	-0.676	0.000	0.000	0.000	0.000
9	B	10	MET	0	-0.018	0.029	6.537	-3.085	-3.085	0.000	0.000	0.000	0.000
10	B	11	ARG	1	0.958	0.974	9.048	21.121	21.121	0.000	0.000	0.000	0.000
11	B	12	ILE	0	0.009	0.007	12.782	-0.724	-0.724	0.000	0.000	0.000	0.000
12	B	13	LYS	1	0.857	0.937	15.382	13.464	13.464	0.000	0.000	0.000	0.000
13	B	14	MET	0	-0.023	0.010	18.918	-0.185	-0.185	0.000	0.000	0.000	0.000
14	B	15	TYR	0	0.031	0.014	21.188	0.538	0.538	0.000	0.000	0.000	0.000
15	B	16	MET	0	-0.008	-0.004	24.679	-0.028	-0.028	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.794	-0.870	26.940	-9.103	-9.103	0.000	0.000	0.000	0.000
17	B	18	GLY	0	0.028	0.002	30.701	-0.200	-0.200	0.000	0.000	0.000	0.000
18	B	19	THR	0	-0.028	-0.006	33.310	0.196	0.196	0.000	0.000	0.000	0.000
19	B	20	VAL	0	0.008	0.013	34.284	-0.111	-0.111	0.000	0.000	0.000	0.000
20	B	21	ASN	0	-0.012	-0.030	37.295	0.040	0.040	0.000	0.000	0.000	0.000
21	B	22	GLY	0	-0.003	0.010	40.579	0.162	0.162	0.000	0.000	0.000	0.000
22	B	23	HIS	0	-0.027	-0.011	39.167	0.166	0.166	0.000	0.000	0.000	0.000
23	B	24	TYR	0	-0.040	-0.045	34.221	-0.190	-0.190	0.000	0.000	0.000	0.000
24	B	25	PHE	0	0.004	-0.005	29.922	0.052	0.052	0.000	0.000	0.000	0.000
25	B	26	LYS	1	0.928	0.971	30.366	9.253	9.253	0.000	0.000	0.000	0.000
26	B	27	CYS	0	-0.054	-0.016	27.858	0.025	0.025	0.000	0.000	0.000	0.000
27	B	28	GLU	-1	-0.861	-0.925	25.168	-11.612	-11.612	0.000	0.000	0.000	0.000
28	B	29	GLY	0	-0.006	-0.016	22.247	0.232	0.232	0.000	0.000	0.000	0.000
29	B	30	GLU	-1	-0.881	-0.932	19.564	-14.001	-14.001	0.000	0.000	0.000	0.000
30	B	31	GLY	0	-0.010	-0.024	16.933	0.455	0.455	0.000	0.000	0.000	0.000
31	B	32	ASP	-1	-0.893	-0.930	13.092	-18.987	-18.987	0.000	0.000	0.000	0.000
32	B	33	GLY	0	0.080	0.033	11.173	1.227	1.227	0.000	0.000	0.000	0.000
34	B	35	PRO	0	-0.015	-0.006	5.247	1.127	1.127	0.000	0.000	0.000	0.000
37	B	38	GLY	0	-0.011	0.024	6.426	2.624	2.624	0.000	0.000	0.000	0.000
38	B	39	THR	0	-0.005	-0.012	9.355	1.745	1.745	0.000	0.000	0.000	0.000
39	B	40	GLN	0	0.027	-0.004	10.835	-2.186	-2.186	0.000	0.000	0.000	0.000
40	B	41	SER	0	-0.041	-0.015	13.602	1.492	1.492	0.000	0.000	0.000	0.000
41	B	42	MET	0	0.014	0.002	16.833	-0.351	-0.351	0.000	0.000	0.000	0.000
42	B	43	ARG	1	0.809	0.918	17.440	16.066	16.066	0.000	0.000	0.000	0.000
43	B	44	ILE	0	-0.007	-0.014	22.790	-0.213	-0.213	0.000	0.000	0.000	0.000
44	B	45	HIS	0	0.025	0.013	25.375	0.608	0.608	0.000	0.000	0.000	0.000
45	B	46	VAL	0	-0.019	-0.023	28.658	-0.212	-0.212	0.000	0.000	0.000	0.000
46	B	47	THR	0	-0.004	-0.008	29.750	0.235	0.235	0.000	0.000	0.000	0.000
47	B	48	GLU	-1	-0.901	-0.950	32.431	-8.210	-8.210	0.000	0.000	0.000	0.000
48	B	49	GLY	0	0.012	-0.001	34.727	-0.168	-0.168	0.000	0.000	0.000	0.000
49	B	50	ALA	0	-0.015	0.016	35.036	-0.032	-0.032	0.000	0.000	0.000	0.000
50	B	51	PRO	0	-0.050	-0.025	36.863	0.174	0.174	0.000	0.000	0.000	0.000
51	B	52	LEU	0	0.014	0.000	32.202	0.087	0.087	0.000	0.000	0.000	0.000
52	B	53	PRO	0	-0.039	-0.008	36.847	0.033	0.033	0.000	0.000	0.000	0.000
53	B	54	PHE	0	0.001	-0.028	32.893	0.105	0.105	0.000	0.000	0.000	0.000
54	B	55	ALA	0	0.011	0.017	33.701	-0.169	-0.169	0.000	0.000	0.000	0.000
55	B	56	PHE	0	0.046	0.005	26.043	-0.148	-0.148	0.000	0.000	0.000	0.000
56	B	57	ASP	-1	-0.773	-0.866	28.768	-10.235	-10.235	0.000	0.000	0.000	0.000
57	B	58	ILE	0	-0.004	-0.010	28.363	-0.352	-0.352	0.000	0.000	0.000	0.000
58	B	59	LEU	0	-0.003	0.003	27.881	-0.185	-0.185	0.000	0.000	0.000	0.000
59	B	60	ALA	0	0.017	0.026	24.426	-0.464	-0.464	0.000	0.000	0.000	0.000
60	B	61	PRO	0	0.025	0.012	22.824	-0.658	-0.658	0.000	0.000	0.000	0.000
61	B	62	CYS	0	-0.069	-0.021	22.723	-0.296	-0.296	0.000	0.000	0.000	0.000
62	B	63	CYS	0	-0.045	-0.035	21.037	-0.294	-0.294	0.000	0.000	0.000	0.000
63	B	64	TYR	0	0.022	0.006	17.033	-0.909	-0.909	0.000	0.000	0.000	0.000
64	B	67	SER	0	0.077	0.042	13.739	-0.365	-0.365	0.000	0.000	0.000	0.000
65	B	68	LYS	1	0.857	0.967	13.631	15.757	15.757	0.000	0.000	0.000	0.000
66	B	69	THR	0	0.000	-0.005	9.252	-0.441	-0.441	0.000	0.000	0.000	0.000
67	B	70	PHE	0	-0.059	-0.032	9.035	-3.532	-3.532	0.000	0.000	0.000	0.000
68	B	71	VAL	0	0.039	0.044	10.291	0.804	0.804	0.000	0.000	0.000	0.000
69	B	72	HIS	0	-0.043	-0.036	6.726	-0.377	-0.377	0.000	0.000	0.000	0.000
70	B	73	HIS	0	-0.015	-0.018	8.945	3.739	3.739	0.000	0.000	0.000	0.000
71	B	74	THR	0	-0.017	-0.019	9.476	-1.123	-1.123	0.000	0.000	0.000	0.000
72	B	75	ALA	0	0.000	-0.020	12.055	0.507	0.507	0.000	0.000	0.000	0.000
73	B	76	GLU	-1	-0.888	-0.939	11.511	-22.774	-22.774	0.000	0.000	0.000	0.000
74	B	77	ILE	0	-0.075	-0.013	13.451	0.704	0.704	0.000	0.000	0.000	0.000
75	B	78	PRO	0	-0.017	-0.010	12.334	-1.523	-1.523	0.000	0.000	0.000	0.000
76	B	79	ASP	-1	-0.748	-0.864	9.201	-26.059	-26.059	0.000	0.000	0.000	0.000
77	B	80	PHE	0	0.008	-0.005	11.376	-0.835	-0.835	0.000	0.000	0.000	0.000
78	B	81	PHE	0	0.001	0.014	12.034	0.525	0.525	0.000	0.000	0.000	0.000
79	B	82	LYS	1	0.817	0.894	5.522	32.148	32.148	0.000	0.000	0.000	0.000
80	B	83	GLN	0	-0.004	-0.009	9.208	-0.452	-0.452	0.000	0.000	0.000	0.000
81	B	84	SER	0	-0.019	0.004	11.289	1.338	1.338	0.000	0.000	0.000	0.000
82	B	85	PHE	0	-0.036	0.022	9.828	1.086	1.086	0.000	0.000	0.000	0.000
83	B	86	PRO	0	-0.021	-0.022	11.573	-1.153	-1.153	0.000	0.000	0.000	0.000
84	B	87	GLU	-1	-0.830	-0.930	13.093	-18.224	-18.224	0.000	0.000	0.000	0.000
85	B	88	GLY	0	0.021	0.019	14.721	0.728	0.728	0.000	0.000	0.000	0.000
86	B	89	PHE	0	-0.050	-0.040	13.759	0.316	0.316	0.000	0.000	0.000	0.000
87	B	90	THR	0	-0.002	0.005	18.239	0.340	0.340	0.000	0.000	0.000	0.000
88	B	91	TRP	0	-0.047	-0.028	19.825	0.024	0.024	0.000	0.000	0.000	0.000
89	B	92	GLU	-1	-0.799	-0.881	22.755	-10.498	-10.498	0.000	0.000	0.000	0.000
90	B	93	ARG	1	0.864	0.905	21.739	12.334	12.334	0.000	0.000	0.000	0.000
91	B	94	THR	0	0.030	0.030	27.484	0.349	0.349	0.000	0.000	0.000	0.000
92	B	95	THR	0	-0.032	-0.022	29.148	-0.366	-0.366	0.000	0.000	0.000	0.000
93	B	96	THR	0	0.022	0.013	31.373	0.163	0.163	0.000	0.000	0.000	0.000
94	B	97	TYR	0	0.030	-0.014	31.059	-0.270	-0.270	0.000	0.000	0.000	0.000
95	B	98	GLU	-1	-0.842	-0.919	35.983	-8.048	-8.048	0.000	0.000	0.000	0.000
96	B	99	ASP	-1	-0.898	-0.962	38.817	-7.699	-7.699	0.000	0.000	0.000	0.000
97	B	100	GLY	0	0.005	0.003	40.081	0.198	0.198	0.000	0.000	0.000	0.000
98	B	101	GLY	0	-0.019	0.000	37.825	0.006	0.006	0.000	0.000	0.000	0.000
99	B	102	ILE	0	-0.032	-0.016	35.368	-0.159	-0.159	0.000	0.000	0.000	0.000
100	B	103	LEU	0	-0.005	-0.008	29.725	0.107	0.107	0.000	0.000	0.000	0.000
101	B	104	THR	0	-0.048	-0.026	31.277	-0.129	-0.129	0.000	0.000	0.000	0.000
102	B	105	ALA	0	0.024	0.000	26.985	0.024	0.024	0.000	0.000	0.000	0.000
103	B	106	HIS	0	-0.004	0.010	26.851	0.146	0.146	0.000	0.000	0.000	0.000
104	B	107	GLN	0	0.010	0.014	18.580	-0.039	-0.039	0.000	0.000	0.000	0.000
105	B	108	ASP	-1	-0.793	-0.861	21.013	-14.589	-14.589	0.000	0.000	0.000	0.000
106	B	109	THR	0	0.004	-0.010	15.176	-0.387	-0.387	0.000	0.000	0.000	0.000
107	B	110	SER	0	-0.010	-0.027	16.952	-0.186	-0.186	0.000	0.000	0.000	0.000
108	B	111	LEU	0	-0.038	-0.026	10.563	-0.826	-0.826	0.000	0.000	0.000	0.000
109	B	112	GLU	-1	-0.900	-0.946	14.694	-14.554	-14.554	0.000	0.000	0.000	0.000
110	B	113	GLY	0	0.005	0.002	13.413	-0.051	-0.051	0.000	0.000	0.000	0.000
111	B	114	ASN	0	-0.072	-0.061	8.428	-0.254	-0.254	0.000	0.000	0.000	0.000
112	B	115	CYS	0	-0.008	0.003	11.137	-0.612	-0.612	0.000	0.000	0.000	0.000
113	B	116	LEU	0	-0.004	0.012	9.968	0.154	0.154	0.000	0.000	0.000	0.000
114	B	117	ILE	0	-0.004	-0.002	13.835	0.851	0.851	0.000	0.000	0.000	0.000
115	B	118	TYR	0	-0.022	-0.038	14.381	-0.275	-0.275	0.000	0.000	0.000	0.000
116	B	119	LYS	1	0.966	0.985	19.766	13.513	13.513	0.000	0.000	0.000	0.000
117	B	120	VAL	0	0.014	0.001	22.878	-0.025	-0.025	0.000	0.000	0.000	0.000
118	B	121	LYS	1	0.847	0.915	25.458	9.740	9.740	0.000	0.000	0.000	0.000
119	B	122	VAL	0	0.007	-0.006	28.455	-0.088	-0.088	0.000	0.000	0.000	0.000
120	B	123	HIS	0	-0.027	-0.011	31.003	0.362	0.362	0.000	0.000	0.000	0.000
121	B	124	GLY	0	0.041	0.021	34.393	-0.142	-0.142	0.000	0.000	0.000	0.000
122	B	125	THR	0	0.007	0.002	35.836	0.219	0.219	0.000	0.000	0.000	0.000
123	B	126	ASN	0	0.013	0.000	39.009	-0.051	-0.051	0.000	0.000	0.000	0.000
124	B	127	PHE	0	0.037	0.037	34.352	0.043	0.043	0.000	0.000	0.000	0.000
125	B	128	PRO	0	0.034	0.029	40.442	0.138	0.138	0.000	0.000	0.000	0.000
126	B	129	ALA	0	0.024	0.010	42.863	-0.110	-0.110	0.000	0.000	0.000	0.000
127	B	130	ASP	-1	-0.906	-0.978	44.783	-6.527	-6.527	0.000	0.000	0.000	0.000
128	B	131	GLY	0	0.019	0.020	41.815	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	132	PRO	0	-0.004	-0.018	37.620	-0.035	-0.035	0.000	0.000	0.000	0.000
130	B	133	VAL	0	0.031	0.023	35.122	-0.069	-0.069	0.000	0.000	0.000	0.000
131	B	134	MET	0	0.005	0.014	37.421	-0.159	-0.159	0.000	0.000	0.000	0.000
132	B	135	LYS	1	0.870	0.964	40.425	6.793	6.793	0.000	0.000	0.000	0.000
133	B	136	ASN	0	-0.069	-0.046	36.102	-0.112	-0.112	0.000	0.000	0.000	0.000
134	B	137	LYS	1	0.898	0.946	38.314	7.257	7.257	0.000	0.000	0.000	0.000
135	B	138	SER	0	-0.035	-0.030	33.160	0.122	0.122	0.000	0.000	0.000	0.000
136	B	139	GLY	0	-0.037	-0.019	32.590	0.023	0.023	0.000	0.000	0.000	0.000
137	B	140	GLY	0	-0.011	0.000	28.508	-0.197	-0.197	0.000	0.000	0.000	0.000
138	B	141	TRP	0	-0.036	-0.033	25.522	0.324	0.324	0.000	0.000	0.000	0.000
139	B	142	GLU	-1	-0.821	-0.894	26.761	-10.048	-10.048	0.000	0.000	0.000	0.000
140	B	143	PRO	0	-0.092	-0.047	22.228	-0.314	-0.314	0.000	0.000	0.000	0.000
141	B	144	SER	0	0.011	0.000	22.289	0.275	0.275	0.000	0.000	0.000	0.000
142	B	145	THR	0	0.010	-0.020	21.629	-0.474	-0.474	0.000	0.000	0.000	0.000
143	B	146	GLU	-1	-0.793	-0.844	19.884	-13.923	-13.923	0.000	0.000	0.000	0.000
144	B	147	VAL	0	0.031	0.010	21.745	-0.479	-0.479	0.000	0.000	0.000	0.000
145	B	148	VAL	0	-0.041	-0.026	18.535	0.063	0.063	0.000	0.000	0.000	0.000
146	B	149	TYR	0	0.001	-0.003	21.751	-0.176	-0.176	0.000	0.000	0.000	0.000
147	B	150	PRO	0	-0.016	0.010	21.813	-0.009	-0.009	0.000	0.000	0.000	0.000
148	B	151	GLU	-1	-0.890	-0.962	23.329	-9.827	-9.827	0.000	0.000	0.000	0.000
149	B	152	ASN	0	-0.022	-0.019	26.351	0.128	0.128	0.000	0.000	0.000	0.000
150	B	153	GLY	0	0.015	0.005	22.948	-0.377	-0.377	0.000	0.000	0.000	0.000
151	B	154	VAL	0	-0.035	-0.011	22.255	-0.517	-0.517	0.000	0.000	0.000	0.000
152	B	155	LEU	0	-0.011	0.001	17.553	-0.055	-0.055	0.000	0.000	0.000	0.000
153	B	156	CYS	0	-0.008	0.005	21.634	0.142	0.142	0.000	0.000	0.000	0.000
154	B	157	GLY	0	0.030	0.012	22.899	-0.510	-0.510	0.000	0.000	0.000	0.000
155	B	158	ARG	1	0.879	0.944	23.766	11.187	11.187	0.000	0.000	0.000	0.000
156	B	159	ASN	0	0.038	0.004	23.130	-0.064	-0.064	0.000	0.000	0.000	0.000
157	B	160	VAL	0	0.017	0.030	26.358	0.286	0.286	0.000	0.000	0.000	0.000
158	B	161	MET	0	-0.026	0.014	24.459	-0.429	-0.429	0.000	0.000	0.000	0.000
159	B	162	ALA	0	0.045	0.017	28.581	0.360	0.360	0.000	0.000	0.000	0.000
160	B	163	LEU	0	-0.033	-0.013	29.694	-0.270	-0.270	0.000	0.000	0.000	0.000
161	B	164	LYS	1	0.881	0.944	28.273	10.444	10.444	0.000	0.000	0.000	0.000
162	B	165	VAL	0	0.001	-0.021	33.165	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	166	GLY	0	-0.015	0.001	36.770	0.220	0.220	0.000	0.000	0.000	0.000
164	B	167	ASP	-1	-0.840	-0.899	36.511	-7.484	-7.484	0.000	0.000	0.000	0.000
165	B	168	ARG	1	0.828	0.897	38.054	7.312	7.312	0.000	0.000	0.000	0.000
166	B	169	HIS	0	-0.022	-0.030	31.987	0.006	0.006	0.000	0.000	0.000	0.000
167	B	170	LEU	0	-0.047	-0.001	35.098	0.215	0.215	0.000	0.000	0.000	0.000
168	B	171	ILE	0	0.026	0.015	32.804	-0.342	-0.342	0.000	0.000	0.000	0.000
169	B	172	CYS	0	-0.053	-0.016	30.887	0.089	0.089	0.000	0.000	0.000	0.000
170	B	173	HIS	0	-0.018	-0.013	30.717	-0.488	-0.488	0.000	0.000	0.000	0.000
171	B	174	HIS	0	-0.039	-0.031	24.474	-0.252	-0.252	0.000	0.000	0.000	0.000
172	B	175	TYR	0	0.020	0.000	28.131	-0.151	-0.151	0.000	0.000	0.000	0.000
173	B	176	THR	0	0.000	0.006	22.621	0.198	0.198	0.000	0.000	0.000	0.000
174	B	177	SER	0	-0.044	-0.020	24.356	0.235	0.235	0.000	0.000	0.000	0.000
175	B	178	TYR	0	-0.014	-0.053	19.264	-0.223	-0.223	0.000	0.000	0.000	0.000
176	B	179	ARG	1	0.891	0.924	21.238	11.572	11.572	0.000	0.000	0.000	0.000
177	B	180	SER	0	0.035	-0.001	16.655	-0.136	-0.136	0.000	0.000	0.000	0.000
178	B	181	LYS	1	0.789	0.876	18.481	16.254	16.254	0.000	0.000	0.000	0.000
179	B	182	LYS	1	0.804	0.920	12.699	22.062	22.062	0.000	0.000	0.000	0.000
180	B	183	ALA	0	-0.022	-0.014	18.397	0.641	0.641	0.000	0.000	0.000	0.000
181	B	184	VAL	0	0.067	0.013	19.835	-0.529	-0.529	0.000	0.000	0.000	0.000
182	B	185	ARG	1	0.938	0.964	20.962	12.887	12.887	0.000	0.000	0.000	0.000
183	B	186	ALA	0	-0.032	-0.009	16.724	0.016	0.016	0.000	0.000	0.000	0.000
184	B	187	LEU	0	-0.029	0.001	15.674	-1.221	-1.221	0.000	0.000	0.000	0.000
185	B	188	THR	0	0.016	0.012	14.820	1.152	1.152	0.000	0.000	0.000	0.000
186	B	189	MET	0	-0.021	-0.008	15.863	-1.083	-1.083	0.000	0.000	0.000	0.000
187	B	190	PRO	0	-0.011	0.006	16.136	0.210	0.210	0.000	0.000	0.000	0.000
188	B	191	GLY	0	0.075	0.030	17.968	0.735	0.735	0.000	0.000	0.000	0.000
189	B	192	PHE	0	-0.014	-0.012	20.599	-0.455	-0.455	0.000	0.000	0.000	0.000
190	B	193	HIS	1	0.844	0.927	16.280	16.010	16.010	0.000	0.000	0.000	0.000
191	B	194	PHE	0	0.045	0.026	19.807	0.456	0.456	0.000	0.000	0.000	0.000
192	B	195	THR	0	-0.064	-0.046	15.670	-1.355	-1.355	0.000	0.000	0.000	0.000
193	B	196	ASP	-1	-0.766	-0.826	17.368	-13.224	-13.224	0.000	0.000	0.000	0.000
194	B	197	TYR	0	-0.043	-0.056	16.934	-1.317	-1.317	0.000	0.000	0.000	0.000
195	B	198	ARG	1	0.941	0.964	18.025	13.557	13.557	0.000	0.000	0.000	0.000
196	B	199	LEU	0	0.020	0.030	18.845	-0.497	-0.497	0.000	0.000	0.000	0.000
197	B	200	GLN	0	-0.035	-0.029	20.968	0.294	0.294	0.000	0.000	0.000	0.000
198	B	201	MET	0	0.037	0.025	22.511	-0.243	-0.243	0.000	0.000	0.000	0.000
199	B	202	LEU	0	-0.028	-0.010	20.810	0.303	0.303	0.000	0.000	0.000	0.000
200	B	203	ARG	1	0.835	0.890	25.166	11.741	11.741	0.000	0.000	0.000	0.000
201	B	204	LYS	1	0.990	1.010	28.079	8.799	8.799	0.000	0.000	0.000	0.000
202	B	205	LYS	1	0.923	0.961	30.907	10.013	10.013	0.000	0.000	0.000	0.000
203	B	206	LYS	1	0.871	0.910	33.825	8.168	8.168	0.000	0.000	0.000	0.000
204	B	207	ASP	-1	-0.834	-0.895	34.379	-8.444	-8.444	0.000	0.000	0.000	0.000
205	B	208	GLU	-1	-0.816	-0.890	33.330	-8.621	-8.621	0.000	0.000	0.000	0.000
206	B	209	TYR	0	-0.076	-0.063	26.124	-0.275	-0.275	0.000	0.000	0.000	0.000
207	B	210	PHE	0	0.026	-0.002	27.297	0.267	0.267	0.000	0.000	0.000	0.000
208	B	211	GLU	-1	-0.819	-0.870	23.631	-12.180	-12.180	0.000	0.000	0.000	0.000
209	B	212	LEU	0	0.003	-0.006	21.383	0.401	0.401	0.000	0.000	0.000	0.000
210	B	213	TYR	0	0.010	-0.007	14.495	-0.761	-0.761	0.000	0.000	0.000	0.000
211	B	214	GLU	-1	-0.886	-0.951	16.320	-15.371	-15.371	0.000	0.000	0.000	0.000
212	B	215	ALA	0	-0.004	0.001	13.768	-1.141	-1.141	0.000	0.000	0.000	0.000
213	B	216	SER	0	0.015	0.009	13.094	0.824	0.824	0.000	0.000	0.000	0.000
214	B	217	VAL	0	0.005	0.008	12.245	-1.744	-1.744	0.000	0.000	0.000	0.000
215	B	218	ALA	0	-0.026	-0.001	12.842	1.347	1.347	0.000	0.000	0.000	0.000
216	B	219	ARG	1	0.806	0.886	13.918	12.931	12.931	0.000	0.000	0.000	0.000
217	B	220	TYR	0	0.066	0.019	16.664	0.679	0.679	0.000	0.000	0.000	0.000
218	B	221	SER	0	0.020	-0.002	20.118	-0.074	-0.074	0.000	0.000	0.000	0.000
219	B	222	ASP	-1	-0.839	-0.906	20.768	-13.402	-13.402	0.000	0.000	0.000	0.000
220	B	223	LEU	0	-0.067	-0.026	23.265	0.299	0.299	0.000	0.000	0.000	0.000
221	B	224	PRO	0	-0.024	-0.009	26.521	-0.219	-0.219	0.000	0.000	0.000	0.000
222	B	225	GLU	-1	-0.928	-0.961	28.061	-10.199	-10.199	0.000	0.000	0.000	0.000
223	B	226	LYS	1	0.786	0.869	29.864	8.243	8.243	0.000	0.000	0.000	0.000
224	B	227	ALA	-1	-0.828	-0.888	33.587	-8.289	-8.289	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:2:MET)