FMO DATABASE

FMODB ID: N674Q

Calculation Name: 4R6D-A-Xray547

Preferred Name:

Target Type:

Ligand Name: [(4z)-2-[(1s)-1-aminoethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid | copper (ii) ion

Ligand 3-letter code: PIA | CU

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4R6D

Chain ID: A

ChEMBL ID:

UniProt ID: Q9U6Y3

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	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2722972.432679
FMO2-HF: Nuclear repulsion	2637093.269444
FMO2-HF: Total energy	-85879.163235
FMO2-MP2: Total energy	-86131.468813

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:2:GLY)

Summations of interaction energy for fragment #1(A:2:GLY)

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.
-29.322	-27.525	-0.007	-0.797	-0.992	-0.004

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.884 / q_NPA : 0.927

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	4	ILE	0	0.049	0.044	3.780	5.258	6.678	-0.005	-0.686	-0.728	-0.004
4	A	5	LYS	1	0.891	0.932	3.652	55.216	55.534	-0.001	-0.109	-0.208	0.000
33	A	34	TYR	0	-0.063	-0.039	4.607	1.282	1.341	-0.001	-0.002	-0.056	0.000
5	A	6	PRO	0	0.018	-0.013	6.236	2.628	2.628	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.837	-0.901	9.188	-20.492	-20.492	0.000	0.000	0.000	0.000
7	A	8	MET	0	-0.033	0.025	8.833	-4.655	-4.655	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.914	0.945	11.862	22.003	22.003	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.032	-0.009	14.747	-0.978	-0.978	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.893	0.949	17.565	17.466	17.466	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.046	-0.007	20.092	-0.422	-0.422	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.897	0.947	22.738	11.054	11.054	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.011	0.007	25.795	-0.113	-0.113	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.875	-0.921	28.218	-9.836	-9.836	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.033	0.007	31.435	-0.162	-0.162	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.091	-0.053	33.792	0.366	0.366	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.053	0.028	36.355	-0.122	-0.122	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.039	-0.047	38.959	0.062	0.062	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.003	0.018	41.583	0.213	0.213	0.000	0.000	0.000	0.000
20	A	21	TYR	0	-0.021	-0.008	41.149	0.030	0.030	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.006	-0.004	38.432	-0.200	-0.200	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.031	-0.017	32.699	0.127	0.127	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.025	0.019	31.440	-0.217	-0.217	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.021	-0.007	28.563	0.214	0.214	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.878	-0.950	27.191	-11.259	-11.259	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.023	-0.003	25.142	0.358	0.358	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.904	-0.927	21.893	-14.037	-14.037	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.081	0.040	20.407	0.594	0.594	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.918	-0.948	16.427	-18.427	-18.427	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.049	0.015	15.174	1.136	1.136	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.882	0.945	12.795	18.641	18.641	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.033	-0.021	9.153	0.951	0.951	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.884	-0.952	11.354	-19.477	-19.477	0.000	0.000	0.000	0.000
35	A	36	GLY	0	-0.034	-0.011	14.304	1.233	1.233	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.015	-0.002	15.980	0.905	0.905	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.050	-0.040	16.319	-1.014	-1.014	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.023	-0.015	18.390	0.966	0.966	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.018	0.002	20.547	-0.665	-0.665	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.010	0.006	23.024	0.915	0.915	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.008	-0.004	25.527	-0.261	-0.261	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.861	-0.940	28.265	-9.720	-9.720	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.030	-0.013	31.242	-0.169	-0.169	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.808	0.912	30.492	10.565	10.565	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.914	-0.961	34.568	-8.568	-8.568	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.029	0.001	36.687	-0.147	-0.147	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.029	0.013	38.018	0.036	0.036	0.000	0.000	0.000	0.000
48	A	49	PRO	0	-0.046	-0.023	39.661	0.161	0.161	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.063	0.027	35.092	0.121	0.121	0.000	0.000	0.000	0.000
50	A	51	PRO	0	-0.044	-0.019	39.763	0.070	0.070	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.019	-0.007	35.737	0.180	0.180	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.048	-0.044	37.268	-0.184	-0.184	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.115	0.037	30.296	-0.164	-0.164	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.743	-0.835	32.624	-9.344	-9.344	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.074	-0.039	31.903	-0.260	-0.260	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.017	-0.010	30.375	-0.104	-0.104	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.033	0.025	28.059	-0.409	-0.409	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.026	-0.014	26.236	-0.492	-0.492	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.018	-0.013	25.958	-0.209	-0.209	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.050	0.014	22.870	-0.087	-0.087	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.011	0.007	20.266	-0.827	-0.827	0.000	0.000	0.000	0.000
62	A	65	ASN	0	0.077	0.043	13.811	-0.304	-0.304	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.810	0.869	16.249	15.182	15.182	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.016	0.022	10.952	-0.787	-0.787	0.000	0.000	0.000	0.000
65	A	68	PHE	0	-0.035	-0.007	11.774	-2.049	-2.049	0.000	0.000	0.000	0.000
66	A	69	THR	0	-0.009	-0.005	13.482	2.074	2.074	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.935	0.992	13.476	15.900	15.900	0.000	0.000	0.000	0.000
68	A	71	TYR	0	-0.046	-0.068	13.028	0.718	0.718	0.000	0.000	0.000	0.000
69	A	72	PRO	0	-0.001	0.010	13.943	-1.121	-1.121	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.916	-0.953	13.360	-22.164	-22.164	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.937	-0.969	14.399	-16.018	-16.018	0.000	0.000	0.000	0.000
72	A	75	ILE	0	-0.025	0.003	16.387	0.598	0.598	0.000	0.000	0.000	0.000
73	A	76	PRO	0	-0.044	-0.032	13.950	-1.214	-1.214	0.000	0.000	0.000	0.000
74	A	77	ASN	0	0.054	0.034	10.758	0.419	0.419	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.030	0.013	11.733	-1.613	-1.613	0.000	0.000	0.000	0.000
76	A	79	PHE	0	0.047	0.026	13.019	-0.581	-0.581	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.827	0.913	7.424	26.159	26.159	0.000	0.000	0.000	0.000
78	A	81	GLN	0	-0.044	-0.034	8.094	-2.688	-2.688	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.029	-0.020	9.688	0.124	0.124	0.000	0.000	0.000	0.000
80	A	83	PHE	0	0.001	0.035	7.962	0.779	0.779	0.000	0.000	0.000	0.000
81	A	84	PRO	0	-0.037	-0.038	6.896	-2.556	-2.556	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.799	-0.885	9.149	-24.421	-24.421	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.030	0.019	12.055	1.342	1.342	0.000	0.000	0.000	0.000
84	A	87	TYR	0	-0.083	-0.074	13.463	1.115	1.115	0.000	0.000	0.000	0.000
85	A	88	SER	0	0.003	0.016	16.584	0.513	0.513	0.000	0.000	0.000	0.000
86	A	89	TRP	0	0.011	-0.006	19.585	0.142	0.142	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.849	-0.901	22.397	-10.545	-10.545	0.000	0.000	0.000	0.000
88	A	91	ARG	0	0.005	-0.004	23.819	0.131	0.131	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.062	-0.026	28.335	0.407	0.407	0.000	0.000	0.000	0.000
90	A	93	MET	0	0.009	0.012	30.695	-0.206	-0.206	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.003	-0.008	33.283	0.198	0.198	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.040	0.004	34.772	-0.057	-0.057	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.801	-0.884	39.072	-7.187	-7.187	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.872	-0.945	42.242	-7.169	-7.169	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.907	0.937	42.789	6.757	6.757	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.042	0.045	41.050	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.075	-0.034	36.089	-0.122	-0.122	0.000	0.000	0.000	0.000
98	A	101	VAL	0	0.058	0.020	32.045	0.097	0.097	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.901	0.959	32.259	8.705	8.705	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.020	0.007	27.142	0.100	0.100	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.927	0.975	25.997	10.867	10.867	0.000	0.000	0.000	0.000
102	A	105	SER	0	0.033	0.012	21.332	0.246	0.246	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.851	-0.893	19.410	-16.091	-16.091	0.000	0.000	0.000	0.000
104	A	107	ILE	0	-0.031	-0.007	15.008	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	108	SER	0	0.035	0.010	14.765	-0.980	-0.980	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.039	-0.038	8.476	-0.885	-0.885	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.843	-0.911	13.133	-17.018	-17.018	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.919	-0.970	11.310	-25.093	-25.093	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.914	-0.953	9.979	-27.052	-27.052	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.032	-0.023	11.238	1.033	1.033	0.000	0.000	0.000	0.000
111	A	114	PHE	0	-0.027	-0.023	9.979	-0.595	-0.595	0.000	0.000	0.000	0.000
112	A	115	ILE	0	-0.005	0.002	14.429	1.151	1.151	0.000	0.000	0.000	0.000
113	A	116	TYR	0	0.002	-0.015	16.271	-0.850	-0.850	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.840	-0.886	20.379	-12.137	-12.137	0.000	0.000	0.000	0.000
115	A	118	ILE	0	-0.011	-0.011	23.140	0.065	0.065	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.060	-0.065	25.710	0.612	0.612	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.014	-0.008	29.200	-0.090	-0.090	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.845	0.910	31.481	8.334	8.334	0.000	0.000	0.000	0.000
119	A	122	GLY	0	0.029	0.012	35.065	-0.112	-0.112	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.868	-0.934	37.191	-7.782	-7.782	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.005	-0.015	40.710	0.045	0.045	0.000	0.000	0.000	0.000
122	A	125	PHE	0	0.057	0.049	37.403	0.102	0.102	0.000	0.000	0.000	0.000
123	A	126	PRO	0	0.013	0.018	43.436	0.127	0.127	0.000	0.000	0.000	0.000
124	A	127	PRO	0	0.022	0.017	46.187	-0.095	-0.095	0.000	0.000	0.000	0.000
125	A	128	ASN	0	-0.009	-0.013	47.985	-0.063	-0.063	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.049	0.031	45.676	0.054	0.054	0.000	0.000	0.000	0.000
127	A	130	PRO	0	-0.001	0.007	42.657	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.035	0.022	38.704	-0.090	-0.090	0.000	0.000	0.000	0.000
129	A	132	MET	0	-0.021	-0.003	41.077	-0.179	-0.179	0.000	0.000	0.000	0.000
130	A	133	GLN	0	-0.041	-0.032	43.585	0.046	0.046	0.000	0.000	0.000	0.000
131	A	134	LYS	1	0.798	0.906	40.445	7.815	7.815	0.000	0.000	0.000	0.000
132	A	135	LYS	1	0.910	0.966	42.496	6.881	6.881	0.000	0.000	0.000	0.000
133	A	136	THR	0	-0.031	-0.028	37.545	0.108	0.108	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.026	-0.012	37.710	0.091	0.091	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.055	0.037	33.521	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	139	TRP	0	-0.044	-0.051	30.656	0.272	0.272	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.820	-0.898	32.569	-9.141	-9.141	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.041	-0.020	29.311	-0.349	-0.349	0.000	0.000	0.000	0.000
139	A	142	SER	0	-0.043	-0.020	28.013	0.185	0.185	0.000	0.000	0.000	0.000
140	A	143	THR	0	0.003	-0.022	26.435	-0.245	-0.245	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.805	-0.878	22.854	-12.744	-12.744	0.000	0.000	0.000	0.000
142	A	145	ARG	1	0.883	0.945	24.711	10.295	10.295	0.000	0.000	0.000	0.000
143	A	146	MET	0	0.001	0.019	19.785	0.229	0.229	0.000	0.000	0.000	0.000
144	A	147	TYR	0	-0.087	-0.088	23.655	0.279	0.279	0.000	0.000	0.000	0.000
145	A	148	VAL	0	0.053	0.042	21.911	-0.067	-0.067	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.848	0.913	24.495	10.831	10.831	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.828	-0.917	26.245	-10.612	-10.612	0.000	0.000	0.000	0.000
148	A	151	GLY	0	-0.001	0.008	24.286	-0.070	-0.070	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.048	-0.008	21.736	-0.675	-0.675	0.000	0.000	0.000	0.000
150	A	153	LEU	0	0.017	0.011	18.452	0.334	0.334	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.856	0.927	21.901	10.921	10.921	0.000	0.000	0.000	0.000
152	A	155	GLY	0	0.067	0.030	24.293	-0.270	-0.270	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.874	-0.897	25.219	-9.871	-9.871	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.025	0.006	27.079	-0.125	-0.125	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.932	0.977	29.811	8.884	8.884	0.000	0.000	0.000	0.000
156	A	159	HIS	0	0.038	0.028	28.717	0.289	0.289	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.839	0.913	33.036	9.084	9.084	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.010	0.025	34.568	-0.199	-0.199	0.000	0.000	0.000	0.000
159	A	162	LEU	0	-0.021	-0.015	35.388	0.324	0.324	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.015	-0.011	38.242	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.910	-0.962	41.728	-7.144	-7.144	0.000	0.000	0.000	0.000
162	A	165	GLY	0	-0.045	-0.016	43.550	0.152	0.152	0.000	0.000	0.000	0.000
163	A	166	GLY	0	-0.015	-0.019	44.376	0.085	0.085	0.000	0.000	0.000	0.000
164	A	167	GLY	0	-0.008	0.009	43.449	0.068	0.068	0.000	0.000	0.000	0.000
165	A	168	TYR	0	-0.013	-0.025	38.918	-0.187	-0.187	0.000	0.000	0.000	0.000
166	A	169	TYR	0	-0.040	-0.011	39.748	0.248	0.248	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.824	0.888	38.010	7.217	7.217	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.020	-0.018	34.148	0.141	0.141	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.912	-0.942	34.025	-8.893	-8.893	0.000	0.000	0.000	0.000
170	A	173	PHE	0	-0.015	-0.015	27.907	0.098	0.098	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.857	0.921	29.534	9.588	9.588	0.000	0.000	0.000	0.000
172	A	175	THR	0	0.037	0.037	23.807	0.263	0.263	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.057	-0.030	24.410	0.029	0.029	0.000	0.000	0.000	0.000
174	A	177	TYR	0	-0.018	-0.051	19.248	-0.394	-0.394	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.831	0.881	20.286	12.117	12.117	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.036	0.010	15.017	-0.391	-0.391	0.000	0.000	0.000	0.000
177	A	180	LYS	1	0.802	0.885	15.745	17.754	17.754	0.000	0.000	0.000	0.000
178	A	181	LYS	1	0.782	0.889	9.073	27.926	27.926	0.000	0.000	0.000	0.000
179	A	182	ALA	0	-0.008	0.003	16.156	0.168	0.168	0.000	0.000	0.000	0.000
180	A	183	VAL	0	-0.003	0.000	12.478	-1.298	-1.298	0.000	0.000	0.000	0.000
181	A	184	LYS	1	0.932	0.973	13.816	18.173	18.173	0.000	0.000	0.000	0.000
182	A	185	LEU	0	0.019	0.003	15.615	-0.635	-0.635	0.000	0.000	0.000	0.000
183	A	186	PRO	0	-0.038	-0.010	17.187	0.050	0.050	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.851	-0.920	19.213	-12.572	-12.572	0.000	0.000	0.000	0.000
185	A	188	TYR	0	-0.082	-0.055	22.094	-0.203	-0.203	0.000	0.000	0.000	0.000
186	A	189	HIS	0	0.015	0.023	19.461	-0.567	-0.567	0.000	0.000	0.000	0.000
187	A	190	PHE	0	-0.044	-0.028	23.105	0.569	0.569	0.000	0.000	0.000	0.000
188	A	191	VAL	0	0.033	0.014	19.619	-0.764	-0.764	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.798	-0.842	22.182	-11.216	-11.216	0.000	0.000	0.000	0.000
190	A	193	HIS	0	-0.034	-0.037	21.940	-0.641	-0.641	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.883	0.944	24.266	11.350	11.350	0.000	0.000	0.000	0.000
192	A	195	ILE	0	-0.005	-0.003	24.757	-0.523	-0.523	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.896	-0.952	26.627	-10.481	-10.481	0.000	0.000	0.000	0.000
194	A	197	CYS	-1	-0.823	-0.893	27.814	-10.575	-10.575	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.018	-0.006	28.724	0.201	0.201	0.000	0.000	0.000	0.000
196	A	199	ASN	0	-0.047	-0.032	31.579	0.223	0.223	0.000	0.000	0.000	0.000
197	A	200	HIS	1	0.868	0.920	33.492	9.140	9.140	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.770	-0.870	36.440	-7.413	-7.413	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.901	0.939	38.569	7.139	7.139	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.883	-0.938	38.953	-8.188	-8.188	0.000	0.000	0.000	0.000
201	A	204	HIS	0	-0.033	-0.021	34.898	-0.154	-0.154	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.004	-0.019	35.088	-0.275	-0.275	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.880	0.940	32.779	9.342	9.342	0.000	0.000	0.000	0.000
204	A	207	VAL	0	-0.033	-0.009	30.240	0.275	0.275	0.000	0.000	0.000	0.000
205	A	208	THR	0	0.018	0.012	26.239	-0.114	-0.114	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.021	-0.009	25.026	0.326	0.326	0.000	0.000	0.000	0.000
207	A	210	TYR	0	0.017	0.013	22.893	-0.499	-0.499	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.741	-0.841	20.519	-14.139	-14.139	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.044	-0.018	20.338	-0.983	-0.983	0.000	0.000	0.000	0.000
210	A	213	ALA	0	0.019	0.010	18.710	0.718	0.718	0.000	0.000	0.000	0.000
211	A	214	VAL	0	-0.005	-0.018	18.141	-1.196	-1.196	0.000	0.000	0.000	0.000
212	A	215	ALA	0	-0.010	0.002	17.509	0.788	0.788	0.000	0.000	0.000	0.000
213	A	216	ARG	1	0.784	0.866	19.440	11.606	11.606	0.000	0.000	0.000	0.000
214	A	217	ASN	-1	-0.827	-0.924	21.550	-11.883	-11.883	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)