FMO DATABASE

FMODB ID: 7NR1K

Calculation Name: 7TCZ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: [1-(2-oxopropyl)-4-phenyl-1h-1,2,3-triazol-5-yl]methyl benzylcarbamate

Ligand 3-letter code: GIT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7TCZ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2804184.933072
FMO2-HF: Nuclear repulsion	2716736.849998
FMO2-HF: Total energy	-87448.083074
FMO2-MP2: Total energy	-87708.545722

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-12.691	-10.932	-0.02	-0.697	-1.04	-0.001

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.873 / 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	8	SER	0	0.034	0.029	3.858	1.080	2.756	-0.019	-0.695	-0.961	-0.001
4	A	9	GLN	0	0.005	0.000	5.333	4.160	4.243	-0.001	-0.002	-0.079	0.000
5	A	10	ALA	0	0.001	0.004	8.293	1.924	1.924	0.000	0.000	0.000	0.000
6	A	11	VAL	0	0.000	-0.007	8.207	1.736	1.736	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.016	0.026	10.657	0.937	0.937	0.000	0.000	0.000	0.000
8	A	13	PRO	0	0.042	0.006	13.130	0.238	0.238	0.000	0.000	0.000	0.000
9	A	14	VAL	0	-0.031	0.005	16.069	-0.774	-0.774	0.000	0.000	0.000	0.000
10	A	15	TYR	0	-0.001	0.007	18.620	0.403	0.403	0.000	0.000	0.000	0.000
11	A	16	VAL	0	0.012	0.000	22.399	-0.267	-0.267	0.000	0.000	0.000	0.000
12	A	17	GLY	0	0.027	0.013	24.783	0.265	0.265	0.000	0.000	0.000	0.000
13	A	18	GLY	0	0.048	0.022	28.497	-0.179	-0.179	0.000	0.000	0.000	0.000
14	A	19	PHE	0	-0.021	0.002	31.556	0.100	0.100	0.000	0.000	0.000	0.000
15	A	20	LEU	0	0.011	0.004	32.417	-0.074	-0.074	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.020	-0.020	35.832	0.176	0.176	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.807	0.890	38.828	7.788	7.788	0.000	0.000	0.000	0.000
18	A	23	TYR	0	-0.045	-0.024	41.274	0.103	0.103	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.854	-0.912	43.286	-7.225	-7.225	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.011	0.013	41.810	0.062	0.062	0.000	0.000	0.000	0.000
21	A	26	SER	0	0.006	0.012	44.986	0.062	0.062	0.000	0.000	0.000	0.000
22	A	27	PRO	0	-0.073	-0.044	43.556	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.919	-0.961	41.884	-7.285	-7.285	0.000	0.000	0.000	0.000
24	A	29	GLU	-1	-0.904	-0.947	44.294	-6.492	-6.492	0.000	0.000	0.000	0.000
25	A	30	ALA	0	0.020	0.001	46.136	-0.071	-0.071	0.000	0.000	0.000	0.000
26	A	31	GLU	-1	-0.888	-0.960	45.544	-6.461	-6.461	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.082	-0.034	40.512	-0.174	-0.174	0.000	0.000	0.000	0.000
28	A	33	LEU	0	-0.010	-0.005	43.504	-0.146	-0.146	0.000	0.000	0.000	0.000
29	A	34	LEU	0	-0.014	-0.003	41.031	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	35	PRO	0	-0.006	0.010	44.594	-0.122	-0.122	0.000	0.000	0.000	0.000
31	A	36	ARG	1	0.919	0.949	45.674	6.722	6.722	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.857	-0.934	46.619	-6.367	-6.367	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.003	-0.001	45.681	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.026	-0.014	41.690	-0.099	-0.099	0.000	0.000	0.000	0.000
35	A	40	GLU	-1	-0.858	-0.931	44.063	-6.977	-6.977	0.000	0.000	0.000	0.000
36	A	41	HIS	0	-0.037	-0.006	46.083	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	42	TRP	0	-0.048	-0.013	42.212	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.045	-0.019	41.187	-0.268	-0.268	0.000	0.000	0.000	0.000
39	A	44	HIS	0	-0.009	-0.021	43.288	0.146	0.146	0.000	0.000	0.000	0.000
40	A	45	ALA	0	-0.011	-0.008	43.431	-0.136	-0.136	0.000	0.000	0.000	0.000
41	A	46	GLN	0	-0.047	-0.024	44.294	-0.146	-0.146	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.030	0.044	40.411	-0.122	-0.122	0.000	0.000	0.000	0.000
43	A	48	GLN	0	0.055	0.018	36.404	0.227	0.227	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.042	0.006	39.786	0.099	0.099	0.000	0.000	0.000	0.000
45	A	50	GLN	0	-0.021	-0.028	32.814	0.206	0.206	0.000	0.000	0.000	0.000
46	A	51	PRO	0	-0.047	-0.013	35.126	-0.222	-0.222	0.000	0.000	0.000	0.000
47	A	52	SER	0	-0.016	0.002	36.819	0.011	0.011	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.024	0.008	30.539	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	54	SER	0	-0.027	-0.014	33.671	-0.195	-0.195	0.000	0.000	0.000	0.000
50	A	55	VAL	0	-0.023	-0.014	35.636	0.077	0.077	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.007	0.006	30.980	0.040	0.040	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.011	0.013	31.109	-0.235	-0.235	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.008	-0.004	28.453	-0.360	-0.360	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.003	0.006	23.928	0.191	0.191	0.000	0.000	0.000	0.000
55	A	60	ASN	0	-0.014	-0.010	25.410	-0.508	-0.508	0.000	0.000	0.000	0.000
56	A	61	ILE	0	0.004	0.008	21.917	-0.111	-0.111	0.000	0.000	0.000	0.000
57	A	62	ASN	0	-0.028	-0.045	25.625	0.011	0.011	0.000	0.000	0.000	0.000
58	A	63	HIS	0	0.049	0.028	28.870	0.275	0.275	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.781	-0.840	27.360	-10.080	-10.080	0.000	0.000	0.000	0.000
60	A	65	ASP	-1	-0.831	-0.920	28.111	-9.301	-9.301	0.000	0.000	0.000	0.000
61	A	66	THR	0	-0.071	-0.075	26.835	-0.267	-0.267	0.000	0.000	0.000	0.000
62	A	67	ALA	0	-0.022	-0.007	23.862	-0.530	-0.530	0.000	0.000	0.000	0.000
63	A	68	VAL	0	0.000	-0.007	24.447	-0.132	-0.132	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.008	-0.018	20.503	-0.482	-0.482	0.000	0.000	0.000	0.000
65	A	70	GLY	0	0.010	0.005	20.962	-0.804	-0.804	0.000	0.000	0.000	0.000
66	A	71	HIS	0	0.000	0.020	23.522	0.633	0.633	0.000	0.000	0.000	0.000
67	A	72	VAL	0	0.028	0.003	26.617	-0.351	-0.351	0.000	0.000	0.000	0.000
68	A	73	ALA	0	0.010	0.006	27.546	0.246	0.246	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.018	-0.013	29.646	0.225	0.225	0.000	0.000	0.000	0.000
70	A	75	MET	0	-0.018	0.006	32.557	-0.141	-0.141	0.000	0.000	0.000	0.000
71	A	76	GLN	0	0.019	0.018	35.426	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	77	SER	0	-0.020	-0.014	38.363	-0.099	-0.099	0.000	0.000	0.000	0.000
73	A	78	VAL	0	0.017	0.008	38.915	0.010	0.010	0.000	0.000	0.000	0.000
74	A	79	ARG	1	0.809	0.877	41.908	7.602	7.602	0.000	0.000	0.000	0.000
75	A	80	ASP	-1	-0.746	-0.867	41.283	-7.357	-7.357	0.000	0.000	0.000	0.000
76	A	81	GLY	0	0.033	-0.005	40.465	0.033	0.033	0.000	0.000	0.000	0.000
77	A	82	LEU	0	-0.016	0.024	37.409	0.008	0.008	0.000	0.000	0.000	0.000
78	A	83	PHE	0	0.018	0.002	31.162	-0.193	-0.193	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.006	-0.003	32.202	0.130	0.130	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.020	-0.013	26.596	-0.225	-0.225	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.013	0.016	26.785	0.222	0.222	0.000	0.000	0.000	0.000
82	A	87	ALA	0	-0.031	-0.017	22.572	-0.415	-0.415	0.000	0.000	0.000	0.000
83	A	88	VAL	0	-0.002	0.003	18.132	0.272	0.272	0.000	0.000	0.000	0.000
84	A	89	THR	0	0.000	-0.032	18.570	-0.761	-0.761	0.000	0.000	0.000	0.000
85	A	90	SER	0	-0.013	-0.027	17.773	-0.804	-0.804	0.000	0.000	0.000	0.000
86	A	91	PRO	0	0.028	0.003	13.530	-0.635	-0.635	0.000	0.000	0.000	0.000
87	A	92	ARG	1	0.863	0.942	13.231	12.949	12.949	0.000	0.000	0.000	0.000
88	A	93	PHE	0	0.040	0.015	14.790	-0.393	-0.393	0.000	0.000	0.000	0.000
89	A	94	LEU	0	0.011	0.009	12.781	-0.457	-0.457	0.000	0.000	0.000	0.000
90	A	95	GLU	-1	-0.779	-0.886	8.070	-28.992	-28.992	0.000	0.000	0.000	0.000
91	A	96	ILE	0	-0.043	-0.022	10.863	-0.662	-0.662	0.000	0.000	0.000	0.000
92	A	97	VAL	0	0.002	0.009	13.555	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	98	ARG	1	0.882	0.934	5.990	30.437	30.437	0.000	0.000	0.000	0.000
94	A	99	ARG	1	0.831	0.920	8.959	21.416	21.416	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.026	0.018	10.533	0.345	0.345	0.000	0.000	0.000	0.000
96	A	101	SER	0	-0.074	-0.039	11.147	0.240	0.240	0.000	0.000	0.000	0.000
97	A	102	GLU	-1	-0.860	-0.926	7.995	-27.573	-27.573	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.867	0.936	11.479	17.631	17.631	0.000	0.000	0.000	0.000
99	A	104	SER	0	0.037	0.028	14.741	1.252	1.252	0.000	0.000	0.000	0.000
100	A	105	GLU	-1	-0.901	-0.955	17.082	-14.928	-14.928	0.000	0.000	0.000	0.000
101	A	106	LEU	0	-0.043	-0.023	19.655	0.087	0.087	0.000	0.000	0.000	0.000
102	A	107	VAL	0	0.000	0.005	14.750	0.014	0.014	0.000	0.000	0.000	0.000
103	A	108	SER	0	-0.040	-0.029	15.454	-1.062	-1.062	0.000	0.000	0.000	0.000
104	A	109	ARG	1	0.902	0.954	16.463	12.758	12.758	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.008	0.036	17.697	0.164	0.164	0.000	0.000	0.000	0.000
106	A	111	PRO	0	-0.032	-0.015	18.040	0.831	0.831	0.000	0.000	0.000	0.000
107	A	112	VAL	0	-0.004	0.001	21.149	0.159	0.159	0.000	0.000	0.000	0.000
108	A	113	SER	0	-0.008	-0.017	22.048	-0.366	-0.366	0.000	0.000	0.000	0.000
109	A	114	PRO	0	0.017	0.012	21.240	-0.464	-0.464	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.024	0.007	20.283	-0.310	-0.310	0.000	0.000	0.000	0.000
111	A	116	GLN	0	0.017	0.003	14.313	0.047	0.047	0.000	0.000	0.000	0.000
112	A	117	PRO	0	0.014	0.002	13.824	0.199	0.199	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.783	-0.854	13.091	-22.891	-22.891	0.000	0.000	0.000	0.000
114	A	119	LYS	1	0.902	0.927	10.525	24.455	24.455	0.000	0.000	0.000	0.000
115	A	120	VAL	0	0.005	0.009	11.176	1.020	1.020	0.000	0.000	0.000	0.000
116	A	121	VAL	0	0.037	0.021	13.902	1.230	1.230	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.781	-0.889	16.502	-15.981	-15.981	0.000	0.000	0.000	0.000
118	A	123	PHE	0	-0.008	-0.008	15.939	0.855	0.855	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.030	-0.012	17.479	0.796	0.796	0.000	0.000	0.000	0.000
120	A	125	SER	0	0.012	-0.010	19.872	0.837	0.837	0.000	0.000	0.000	0.000
121	A	126	GLY	0	-0.029	0.001	21.377	0.577	0.577	0.000	0.000	0.000	0.000
122	A	127	SER	0	-0.055	-0.028	20.167	0.737	0.737	0.000	0.000	0.000	0.000
123	A	128	TYR	0	-0.010	-0.017	19.843	0.605	0.605	0.000	0.000	0.000	0.000
124	A	129	ALA	0	0.054	0.041	24.644	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	130	GLY	0	0.000	0.007	26.734	0.272	0.272	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.003	0.007	27.826	-0.252	-0.252	0.000	0.000	0.000	0.000
127	A	132	SER	0	-0.059	-0.042	30.716	0.383	0.383	0.000	0.000	0.000	0.000
128	A	133	LEU	0	-0.025	-0.007	32.688	-0.240	-0.240	0.000	0.000	0.000	0.000
129	A	134	SER	-1	-0.844	-0.903	35.394	-7.783	-7.783	0.000	0.000	0.000	0.000
130	A	155	PHE	0	-0.005	-0.023	37.159	0.033	0.033	0.000	0.000	0.000	0.000
131	A	156	LYS	1	0.802	0.898	33.856	8.695	8.695	0.000	0.000	0.000	0.000
132	A	157	HIS	-1	-0.892	-0.948	31.104	-9.397	-9.397	0.000	0.000	0.000	0.000
133	A	158	VAL	0	0.000	0.005	29.774	0.192	0.192	0.000	0.000	0.000	0.000
134	A	159	ALA	0	0.026	0.029	28.818	-0.362	-0.362	0.000	0.000	0.000	0.000
135	A	160	LEU	0	-0.019	-0.018	23.015	0.057	0.057	0.000	0.000	0.000	0.000
136	A	161	CYS	0	-0.011	-0.010	26.899	0.006	0.006	0.000	0.000	0.000	0.000
137	A	162	SER	0	0.049	0.025	27.291	-0.129	-0.129	0.000	0.000	0.000	0.000
138	A	163	VAL	0	0.002	-0.019	28.261	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.080	0.046	31.498	0.097	0.097	0.000	0.000	0.000	0.000
140	A	165	ARG	1	0.921	0.983	33.521	7.726	7.726	0.000	0.000	0.000	0.000
141	A	166	ARG	1	0.942	0.971	36.926	7.857	7.857	0.000	0.000	0.000	0.000
142	A	167	ARG	1	0.770	0.863	36.096	7.900	7.900	0.000	0.000	0.000	0.000
143	A	168	GLY	0	0.026	-0.005	36.809	0.068	0.068	0.000	0.000	0.000	0.000
144	A	169	THR	0	-0.088	-0.027	33.517	-0.222	-0.222	0.000	0.000	0.000	0.000
145	A	170	LEU	0	-0.006	-0.001	29.457	-0.261	-0.261	0.000	0.000	0.000	0.000
146	A	171	ALA	0	-0.024	-0.001	26.367	0.003	0.003	0.000	0.000	0.000	0.000
147	A	172	VAL	0	-0.029	-0.015	25.965	-0.347	-0.347	0.000	0.000	0.000	0.000
148	A	173	TYR	0	0.010	-0.023	20.740	-0.203	-0.203	0.000	0.000	0.000	0.000
149	A	174	GLY	0	0.020	-0.011	20.300	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	175	ARG	1	0.732	0.817	12.850	20.887	20.887	0.000	0.000	0.000	0.000
151	A	176	ASP	-1	-0.812	-0.902	19.012	-13.525	-13.525	0.000	0.000	0.000	0.000
152	A	177	PRO	0	0.008	0.005	22.108	0.280	0.280	0.000	0.000	0.000	0.000
153	A	178	GLU	-1	-0.774	-0.847	25.447	-10.003	-10.003	0.000	0.000	0.000	0.000
154	A	179	TRP	0	-0.018	-0.021	23.181	0.289	0.289	0.000	0.000	0.000	0.000
155	A	180	VAL	0	-0.008	0.005	24.070	0.287	0.287	0.000	0.000	0.000	0.000
156	A	181	THR	0	0.015	-0.001	26.631	0.494	0.494	0.000	0.000	0.000	0.000
157	A	182	GLN	0	-0.069	-0.051	28.699	0.585	0.585	0.000	0.000	0.000	0.000
158	A	183	ARG	1	0.782	0.883	25.853	11.706	11.706	0.000	0.000	0.000	0.000
159	A	184	PHE	0	0.008	0.009	29.436	0.192	0.192	0.000	0.000	0.000	0.000
160	A	185	PRO	0	-0.016	-0.010	33.347	0.114	0.114	0.000	0.000	0.000	0.000
161	A	186	ASP	-1	-0.872	-0.914	36.305	-8.024	-8.024	0.000	0.000	0.000	0.000
162	A	187	LEU	0	-0.066	-0.014	34.209	0.206	0.206	0.000	0.000	0.000	0.000
163	A	188	THR	0	-0.026	-0.043	37.536	-0.072	-0.072	0.000	0.000	0.000	0.000
164	A	189	ALA	0	0.016	-0.005	37.153	-0.190	-0.190	0.000	0.000	0.000	0.000
165	A	190	ALA	0	0.053	0.027	37.560	-0.164	-0.164	0.000	0.000	0.000	0.000
166	A	191	ASP	-1	-0.796	-0.876	38.097	-8.055	-8.055	0.000	0.000	0.000	0.000
167	A	192	ARG	1	0.843	0.921	32.399	9.258	9.258	0.000	0.000	0.000	0.000
168	A	193	ASP	-1	-0.840	-0.914	34.217	-9.119	-9.119	0.000	0.000	0.000	0.000
169	A	194	GLY	0	0.005	0.012	36.173	-0.066	-0.066	0.000	0.000	0.000	0.000
170	A	195	LEU	0	-0.002	-0.007	32.532	-0.120	-0.120	0.000	0.000	0.000	0.000
171	A	196	ARG	1	0.759	0.845	30.721	9.644	9.644	0.000	0.000	0.000	0.000
172	A	197	ALA	0	-0.033	-0.016	32.210	-0.195	-0.195	0.000	0.000	0.000	0.000
173	A	198	GLN	0	0.005	0.001	33.693	-0.154	-0.154	0.000	0.000	0.000	0.000
174	A	199	TRP	0	0.059	0.018	27.069	-0.096	-0.096	0.000	0.000	0.000	0.000
175	A	200	GLN	0	-0.024	0.000	28.403	-0.262	-0.262	0.000	0.000	0.000	0.000
176	A	201	ARG	1	0.832	0.918	29.698	10.301	10.301	0.000	0.000	0.000	0.000
177	A	202	ALA	0	0.069	0.044	33.608	0.146	0.146	0.000	0.000	0.000	0.000
178	A	203	GLY	0	0.009	0.011	29.944	0.051	0.051	0.000	0.000	0.000	0.000
179	A	204	SER	0	-0.065	-0.041	29.764	-0.370	-0.370	0.000	0.000	0.000	0.000
180	A	205	THR	0	-0.034	-0.020	32.089	0.150	0.150	0.000	0.000	0.000	0.000
181	A	206	ALA	0	-0.022	-0.011	32.906	0.269	0.269	0.000	0.000	0.000	0.000
182	A	207	VAL	0	-0.027	-0.014	28.591	-0.301	-0.301	0.000	0.000	0.000	0.000
183	A	208	ASP	-1	-0.858	-0.929	24.921	-11.986	-11.986	0.000	0.000	0.000	0.000
184	A	209	VAL	0	-0.052	-0.015	23.842	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	210	SER	0	-0.011	-0.015	25.132	0.315	0.315	0.000	0.000	0.000	0.000
186	A	211	GLY	0	0.004	-0.004	22.955	0.105	0.105	0.000	0.000	0.000	0.000
187	A	212	ASP	-1	-0.795	-0.860	17.635	-15.479	-15.479	0.000	0.000	0.000	0.000
188	A	213	PRO	0	0.009	0.009	20.917	0.350	0.350	0.000	0.000	0.000	0.000
189	A	214	PHE	0	0.013	0.016	19.013	0.450	0.450	0.000	0.000	0.000	0.000
190	A	215	ARG	1	0.805	0.874	20.917	10.439	10.439	0.000	0.000	0.000	0.000
191	A	216	SER	0	0.015	0.033	23.155	0.018	0.018	0.000	0.000	0.000	0.000
192	A	217	ASP	-1	-0.838	-0.941	19.650	-12.898	-12.898	0.000	0.000	0.000	0.000
193	A	218	SER	0	-0.001	-0.008	17.057	-0.035	-0.035	0.000	0.000	0.000	0.000
194	A	219	TYR	0	-0.064	-0.029	19.123	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	220	GLY	0	0.042	0.032	22.581	0.390	0.390	0.000	0.000	0.000	0.000
196	A	221	LEU	0	-0.016	-0.010	18.837	0.158	0.158	0.000	0.000	0.000	0.000
197	A	222	LEU	0	-0.036	-0.014	21.505	0.144	0.144	0.000	0.000	0.000	0.000
198	A	223	GLY	0	0.030	0.033	23.209	0.303	0.303	0.000	0.000	0.000	0.000
199	A	224	ASN	0	0.036	0.010	25.350	0.001	0.001	0.000	0.000	0.000	0.000
200	A	225	SER	0	-0.102	-0.057	23.768	0.056	0.056	0.000	0.000	0.000	0.000
201	A	226	VAL	0	0.012	-0.011	25.886	0.146	0.146	0.000	0.000	0.000	0.000
202	A	227	ASP	-1	-0.858	-0.929	28.869	-8.918	-8.918	0.000	0.000	0.000	0.000
203	A	228	ALA	0	-0.054	-0.039	28.053	0.228	0.228	0.000	0.000	0.000	0.000
204	A	229	LEU	0	-0.061	-0.021	27.798	0.066	0.066	0.000	0.000	0.000	0.000
205	A	230	TYR	0	-0.014	0.000	31.268	0.267	0.267	0.000	0.000	0.000	0.000
206	A	231	ILE	0	-0.012	0.011	31.911	0.292	0.292	0.000	0.000	0.000	0.000
207	A	232	ARG	1	0.895	0.919	35.312	7.086	7.086	0.000	0.000	0.000	0.000
208	A	233	GLU	-1	-0.847	-0.916	37.624	-7.275	-7.275	0.000	0.000	0.000	0.000
209	A	234	ARG	1	0.898	0.961	26.680	10.478	10.478	0.000	0.000	0.000	0.000
210	A	235	LEU	0	0.023	0.005	29.612	-0.074	-0.074	0.000	0.000	0.000	0.000
211	A	236	PRO	0	-0.030	-0.022	33.512	-0.048	-0.048	0.000	0.000	0.000	0.000
212	A	237	LYS	1	0.941	0.981	35.852	7.896	7.896	0.000	0.000	0.000	0.000
213	A	238	LEU	0	0.059	0.035	29.452	0.019	0.019	0.000	0.000	0.000	0.000
214	A	239	ARG	1	0.915	0.962	33.368	8.840	8.840	0.000	0.000	0.000	0.000
215	A	240	TYR	0	-0.037	-0.025	34.944	0.043	0.043	0.000	0.000	0.000	0.000
216	A	241	ASP	-1	-0.743	-0.861	34.125	-8.527	-8.527	0.000	0.000	0.000	0.000
217	A	242	LYS	1	0.759	0.855	30.840	9.946	9.946	0.000	0.000	0.000	0.000
218	A	243	GLN	0	-0.037	-0.022	33.917	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	244	LEU	0	-0.009	0.003	37.192	0.072	0.072	0.000	0.000	0.000	0.000
220	A	245	VAL	0	-0.018	-0.008	33.670	0.104	0.104	0.000	0.000	0.000	0.000
221	A	246	GLY	0	0.022	0.018	35.502	-0.140	-0.140	0.000	0.000	0.000	0.000
222	A	247	VAL	0	-0.005	0.008	29.551	-0.235	-0.235	0.000	0.000	0.000	0.000
223	A	248	THR	0	-0.032	-0.040	30.618	0.261	0.261	0.000	0.000	0.000	0.000
224	A	249	GLU	-1	-0.806	-0.893	26.218	-10.718	-10.718	0.000	0.000	0.000	0.000
225	A	250	ARG	1	0.801	0.876	26.080	10.295	10.295	0.000	0.000	0.000	0.000
226	A	251	GLU	-1	-0.822	-0.880	26.967	-11.162	-11.162	0.000	0.000	0.000	0.000
227	A	252	SER	0	0.012	0.011	24.913	-0.395	-0.395	0.000	0.000	0.000	0.000
228	A	253	TYR	0	0.000	-0.011	17.661	0.208	0.208	0.000	0.000	0.000	0.000
229	A	254	VAL	0	-0.011	-0.007	22.455	-0.264	-0.264	0.000	0.000	0.000	0.000
230	A	255	LYS	1	0.811	0.891	20.215	14.297	14.297	0.000	0.000	0.000	0.000
231	A	256	ALA	-1	-0.834	-0.883	25.437	-9.977	-9.977	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)