FMO DATABASE

FMODB ID: KQQJ3

Calculation Name: 4HE4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: {2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid

Ligand 3-letter code: CRO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4HE4

Chain ID: A

ChEMBL ID:

UniProt ID: Q6RYS7

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	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2869273.178721
FMO2-HF: Nuclear repulsion	2777651.532634
FMO2-HF: Total energy	-91621.646087
FMO2-MP2: Total energy	-91885.145592

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-42.483	-41.509	0.001	-0.4	-0.574	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.916

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	3	SER	0	0.033	0.009	3.831	-3.635	-3.076	-0.007	-0.231	-0.320	0.000
5	A	5	ALA	0	-0.013	-0.018	4.286	3.306	3.382	-0.001	-0.014	-0.061	0.000
192	A	194	HIS	0	-0.097	-0.074	3.891	-11.317	-10.978	0.009	-0.155	-0.193	-0.001
4	A	4	GLY	0	0.098	0.059	6.657	2.245	2.245	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.025	-0.015	6.272	1.952	1.952	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.035	-0.005	8.045	3.018	3.018	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.006	-0.011	9.082	2.403	2.403	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.053	-0.022	6.307	-1.097	-1.097	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.026	0.021	11.376	1.657	1.657	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.879	0.941	14.866	14.558	14.558	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.030	0.026	14.351	0.478	0.478	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.017	-0.013	17.628	0.352	0.352	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.033	-0.036	19.649	-0.733	-0.733	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.004	-0.007	21.143	0.766	0.766	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.018	-0.002	23.214	-0.392	-0.392	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.884	-0.948	25.592	-10.822	-10.822	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.002	0.007	27.864	-0.132	-0.132	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.767	-0.832	30.058	-8.818	-8.818	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.032	0.015	32.795	-0.235	-0.235	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.048	-0.030	34.957	0.300	0.300	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.025	0.017	36.841	-0.210	-0.210	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.778	-0.889	39.298	-7.332	-7.332	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.018	-0.003	42.105	0.200	0.200	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.016	0.000	41.786	0.023	0.023	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.026	-0.026	39.570	-0.203	-0.203	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.010	-0.010	34.190	0.081	0.081	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.008	-0.017	34.986	-0.124	-0.124	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.018	-0.015	30.704	0.116	0.116	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.786	0.881	30.284	9.448	9.448	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.037	0.012	27.633	0.215	0.215	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.903	0.959	25.325	11.517	11.517	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.052	0.025	24.249	0.360	0.360	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.091	-0.028	19.594	-0.334	-0.334	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.071	0.034	17.272	0.403	0.403	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.853	-0.921	15.303	-19.701	-19.701	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.058	0.029	10.336	0.379	0.379	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.086	-0.050	11.299	-1.223	-1.223	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.049	-0.046	12.688	0.018	0.018	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.003	0.027	14.224	0.518	0.518	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.877	0.947	14.982	15.360	15.360	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.064	0.028	17.608	-0.693	-0.693	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.869	-0.929	20.102	-11.475	-11.475	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.031	0.009	23.666	-0.262	-0.262	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.010	0.014	25.868	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.007	-0.009	25.033	-0.279	-0.279	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.002	0.006	30.907	0.270	0.270	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.027	-0.001	33.995	-0.251	-0.251	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.022	-0.026	35.473	0.070	0.070	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.005	-0.001	38.164	0.078	0.078	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.006	-0.001	40.634	0.230	0.230	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.891	-0.942	40.490	-7.446	-7.446	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.023	-0.010	35.663	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.034	-0.014	38.159	0.168	0.168	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.009	0.002	36.125	0.146	0.146	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.042	0.026	36.940	-0.112	-0.112	0.000	0.000	0.000	0.000
57	A	57	TRP	0	0.028	-0.005	31.944	-0.423	-0.423	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.021	-0.003	31.870	-0.323	-0.323	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.030	-0.031	31.337	-0.263	-0.263	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.014	0.007	30.913	-0.200	-0.200	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.011	0.011	26.164	-0.383	-0.383	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.015	-0.009	25.043	-0.384	-0.384	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.050	-0.028	24.595	-0.405	-0.405	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.010	-0.010	24.305	-0.331	-0.331	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.001	0.031	19.775	-0.371	-0.371	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.045	0.025	17.106	-0.101	-0.101	0.000	0.000	0.000	0.000
67	A	69	GLN	0	0.045	0.000	14.756	-0.228	-0.228	0.000	0.000	0.000	0.000
68	A	70	CYS	0	0.010	0.021	11.415	-0.800	-0.800	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.002	-0.004	11.085	-2.167	-2.167	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.012	0.011	12.176	0.150	0.150	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.914	0.957	10.641	21.148	21.148	0.000	0.000	0.000	0.000
72	A	74	TYR	0	0.002	-0.031	7.039	1.878	1.878	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.002	0.016	7.736	-1.867	-1.867	0.000	0.000	0.000	0.000
74	A	76	PRO	0	-0.060	-0.050	4.879	-3.008	-3.008	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.878	-0.933	5.849	-32.397	-32.397	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.020	-0.003	7.791	2.255	2.255	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.910	0.952	5.598	24.968	24.968	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.795	-0.888	5.145	-29.899	-29.899	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.047	0.018	6.723	-2.532	-2.532	0.000	0.000	0.000	0.000
80	A	82	TYR	0	0.043	0.031	9.457	0.197	0.197	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.825	0.898	6.422	32.225	32.225	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.128	-0.066	6.566	-0.592	-0.592	0.000	0.000	0.000	0.000
83	A	85	CYS	0	0.000	0.014	7.753	1.189	1.189	0.000	0.000	0.000	0.000
84	A	86	MET	0	-0.076	0.013	10.282	2.320	2.320	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.020	-0.035	11.022	-2.252	-2.252	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.856	-0.940	14.278	-17.786	-17.786	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.042	0.007	14.760	1.094	1.094	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.051	-0.039	13.542	-0.732	-0.732	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.039	0.026	17.155	0.596	0.596	0.000	0.000	0.000	0.000
90	A	92	GLN	0	-0.028	-0.011	18.482	-1.472	-1.472	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.926	-0.959	21.014	-11.521	-11.521	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.865	0.901	21.209	12.939	12.939	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.042	-0.012	26.429	0.558	0.558	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.000	0.006	27.601	-0.269	-0.269	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.025	-0.016	30.910	0.286	0.286	0.000	0.000	0.000	0.000
96	A	98	PHE	0	0.012	0.001	33.194	-0.168	-0.168	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.851	-0.919	36.341	-7.941	-7.941	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.006	0.012	38.543	0.146	0.146	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.853	-0.936	39.848	-7.243	-7.243	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.038	0.033	39.651	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.060	-0.038	35.063	-0.409	-0.409	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.041	0.013	31.759	0.173	0.173	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.896	0.951	30.836	9.052	9.052	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.010	-0.011	26.598	0.132	0.132	0.000	0.000	0.000	0.000
105	A	107	ARG	1	0.880	0.933	25.625	11.680	11.680	0.000	0.000	0.000	0.000
106	A	108	ALA	0	-0.013	-0.002	22.459	0.353	0.353	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.831	-0.893	21.428	-12.761	-12.761	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.028	-0.016	16.810	0.272	0.272	0.000	0.000	0.000	0.000
109	A	111	THR	0	0.002	-0.019	17.150	-0.927	-0.927	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.014	0.001	14.737	-0.091	-0.091	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.760	-0.834	16.850	-13.583	-13.583	0.000	0.000	0.000	0.000
112	A	114	ASN	0	-0.021	-0.021	20.240	-0.086	-0.086	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.004	0.008	18.482	0.379	0.379	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.049	-0.021	18.966	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.007	-0.004	15.298	-0.424	-0.424	0.000	0.000	0.000	0.000
116	A	118	TYR	0	0.002	-0.002	18.180	0.836	0.836	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.020	-0.015	19.987	-0.496	-0.496	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.837	0.900	22.142	13.166	13.166	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.003	-0.008	25.062	-0.163	-0.163	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.900	0.959	26.855	9.499	9.499	0.000	0.000	0.000	0.000
121	A	123	LEU	0	0.011	-0.004	29.535	-0.235	-0.235	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.022	-0.018	31.873	0.151	0.151	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.026	0.017	34.665	-0.185	-0.185	0.000	0.000	0.000	0.000
124	A	126	GLN	0	-0.052	-0.042	35.810	0.196	0.196	0.000	0.000	0.000	0.000
125	A	127	GLY	0	-0.002	-0.010	39.689	-0.115	-0.115	0.000	0.000	0.000	0.000
126	A	128	PHE	0	-0.056	-0.018	36.440	0.006	0.006	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.840	0.911	42.549	7.185	7.185	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.856	0.896	45.236	6.253	6.253	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.828	-0.891	47.557	-6.394	-6.394	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.018	0.020	44.443	0.036	0.036	0.000	0.000	0.000	0.000
131	A	133	HIS	0	0.038	0.004	41.337	0.012	0.012	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.002	0.015	38.087	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.003	-0.013	40.498	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.001	0.008	43.172	0.083	0.083	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.818	0.910	41.351	7.504	7.504	0.000	0.000	0.000	0.000
136	A	138	ASN	0	-0.010	0.004	42.680	0.120	0.120	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.024	-0.013	36.987	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.798	-0.879	37.765	-7.610	-7.610	0.000	0.000	0.000	0.000
139	A	141	PHE	0	-0.059	-0.032	34.363	-0.279	-0.279	0.000	0.000	0.000	0.000
140	A	142	ASN	0	-0.114	-0.072	33.900	-0.209	-0.209	0.000	0.000	0.000	0.000
141	A	143	PHE	0	0.031	-0.009	26.461	-0.159	-0.159	0.000	0.000	0.000	0.000
142	A	144	THR	0	0.040	0.037	29.739	0.157	0.157	0.000	0.000	0.000	0.000
143	A	145	PRO	0	-0.052	-0.041	25.711	-0.328	-0.328	0.000	0.000	0.000	0.000
144	A	146	HIS	0	0.032	0.036	24.373	0.587	0.587	0.000	0.000	0.000	0.000
145	A	147	CYS	0	-0.035	-0.026	21.770	-0.781	-0.781	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.014	0.023	19.204	0.453	0.453	0.000	0.000	0.000	0.000
147	A	149	TYR	0	0.021	0.003	19.542	-0.542	-0.542	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.024	0.022	14.434	0.267	0.267	0.000	0.000	0.000	0.000
149	A	151	TRP	0	-0.014	-0.006	16.046	-0.329	-0.329	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.057	0.038	15.480	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.892	-0.932	16.130	-13.173	-13.173	0.000	0.000	0.000	0.000
152	A	154	GLN	0	-0.005	-0.023	15.293	-1.195	-1.195	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.025	-0.004	18.070	-0.067	-0.067	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.060	-0.052	20.386	0.360	0.360	0.000	0.000	0.000	0.000
155	A	157	HIS	0	-0.014	0.000	15.199	-1.210	-1.210	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.065	0.028	15.386	-0.916	-0.916	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.077	-0.020	13.432	-0.708	-0.708	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.966	0.977	16.809	13.855	13.855	0.000	0.000	0.000	0.000
159	A	161	SER	0	-0.025	-0.033	18.944	-0.545	-0.545	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.011	-0.003	20.929	0.529	0.529	0.000	0.000	0.000	0.000
161	A	163	PHE	0	-0.034	-0.014	22.208	-0.292	-0.292	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.898	0.940	25.565	10.112	10.112	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.030	-0.004	25.258	-0.351	-0.351	0.000	0.000	0.000	0.000
164	A	166	CYS	0	-0.005	0.003	29.229	0.373	0.373	0.000	0.000	0.000	0.000
165	A	167	HIS	0	-0.028	-0.025	31.060	-0.180	-0.180	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.781	-0.876	34.918	-7.994	-7.994	0.000	0.000	0.000	0.000
167	A	169	ILE	0	0.009	0.007	37.878	0.024	0.024	0.000	0.000	0.000	0.000
168	A	170	THR	0	-0.032	-0.012	41.366	0.050	0.050	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.009	0.004	43.269	0.156	0.156	0.000	0.000	0.000	0.000
170	A	172	SER	0	-0.093	-0.044	42.374	0.139	0.139	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.856	0.897	42.759	6.763	6.763	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.000	0.013	39.386	0.050	0.050	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.885	-0.930	40.269	-7.194	-7.194	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.052	-0.046	35.231	-0.132	-0.132	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.004	0.017	36.829	0.154	0.154	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.019	-0.028	32.292	-0.303	-0.303	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.029	0.020	31.392	0.206	0.206	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.881	-0.929	30.394	-10.456	-10.456	0.000	0.000	0.000	0.000
179	A	181	HIS	0	0.018	0.000	25.813	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.013	-0.011	25.895	-0.248	-0.248	0.000	0.000	0.000	0.000
181	A	183	GLN	0	0.005	-0.011	18.760	0.681	0.681	0.000	0.000	0.000	0.000
182	A	184	MET	0	-0.011	-0.001	20.657	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.019	-0.010	16.794	0.705	0.705	0.000	0.000	0.000	0.000
184	A	186	THR	0	0.027	0.012	18.082	-0.555	-0.555	0.000	0.000	0.000	0.000
185	A	187	PRO	0	0.017	0.005	14.773	0.060	0.060	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.023	0.005	16.782	0.941	0.941	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.029	0.028	16.926	0.712	0.712	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.025	-0.021	17.391	-0.160	-0.160	0.000	0.000	0.000	0.000
189	A	191	GLY	0	-0.010	0.005	14.534	0.200	0.200	0.000	0.000	0.000	0.000
190	A	192	PRO	0	-0.035	-0.032	10.808	-0.045	-0.045	0.000	0.000	0.000	0.000
191	A	193	VAL	0	0.055	0.045	9.753	-2.378	-2.378	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.054	0.033	8.289	0.501	0.501	0.000	0.000	0.000	0.000
194	A	196	PRO	0	-0.046	-0.016	10.645	-1.350	-1.350	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.884	-0.949	11.630	-17.100	-17.100	0.000	0.000	0.000	0.000
196	A	198	TYR	0	-0.051	-0.020	13.863	-0.301	-0.301	0.000	0.000	0.000	0.000
197	A	199	HIS	0	-0.005	0.010	12.775	-0.868	-0.868	0.000	0.000	0.000	0.000
198	A	200	HIS	0	0.062	0.024	15.997	0.823	0.823	0.000	0.000	0.000	0.000
199	A	201	MET	0	-0.028	0.006	13.357	-0.994	-0.994	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.033	-0.008	17.024	1.107	1.107	0.000	0.000	0.000	0.000
201	A	203	TYR	0	0.065	0.011	18.413	-1.023	-1.023	0.000	0.000	0.000	0.000
202	A	204	HIS	0	-0.022	-0.012	21.248	0.499	0.499	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.056	0.029	23.353	-0.456	-0.456	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.926	0.971	25.827	9.957	9.957	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.049	0.023	28.585	-0.249	-0.249	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.069	-0.044	31.134	0.165	0.165	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.980	0.987	33.752	7.963	7.963	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.832	-0.889	36.215	-8.170	-8.170	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.021	-0.012	38.199	0.054	0.054	0.000	0.000	0.000	0.000
210	A	212	THR	0	-0.072	-0.053	40.398	0.191	0.191	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.810	-0.875	38.159	-8.083	-8.083	0.000	0.000	0.000	0.000
212	A	214	HIS	0	-0.011	-0.009	40.980	0.090	0.090	0.000	0.000	0.000	0.000
213	A	215	ARG	1	0.808	0.885	37.250	8.398	8.398	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.751	-0.853	38.853	-8.234	-8.234	0.000	0.000	0.000	0.000
215	A	217	ASN	0	-0.041	-0.036	35.404	-0.393	-0.393	0.000	0.000	0.000	0.000
216	A	218	MET	0	-0.023	0.011	28.834	0.009	0.009	0.000	0.000	0.000	0.000
217	A	219	SER	0	0.002	0.000	29.942	-0.259	-0.259	0.000	0.000	0.000	0.000
218	A	220	LEU	0	0.009	-0.006	23.936	0.231	0.231	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.792	0.892	24.582	11.197	11.197	0.000	0.000	0.000	0.000
220	A	222	GLU	-1	-0.862	-0.939	20.462	-13.813	-13.813	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.071	-0.050	18.846	-0.469	-0.469	0.000	0.000	0.000	0.000
222	A	224	VAL	0	0.019	0.012	15.716	0.451	0.451	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.937	0.968	14.112	15.222	15.222	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.027	0.030	11.424	1.317	1.317	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.022	-0.019	13.540	-0.035	-0.035	0.000	0.000	0.000	0.000
226	A	228	ASP	-1	-0.821	-0.920	13.527	-19.987	-19.987	0.000	0.000	0.000	0.000
227	A	229	CYS	0	-0.032	-0.010	15.361	0.510	0.510	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.933	0.967	17.500	16.399	16.399	0.000	0.000	0.000	0.000
229	A	231	LYS	1	0.943	0.976	15.343	18.387	18.387	0.000	0.000	0.000	0.000
230	A	232	THR	0	-0.047	-0.037	17.831	0.466	0.466	0.000	0.000	0.000	0.000
231	A	233	TYR	0	-0.114	-0.071	20.608	0.224	0.224	0.000	0.000	0.000	0.000
232	A	234	ASP	-2	-1.864	-1.896	23.361	-24.604	-24.604	0.000	0.000	0.000	0.000

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