FMO DATABASE

FMODB ID: 3KLQL

Calculation Name: 1NCQ-C-Xray547

Preferred Name: Genome polyprotein

Target Type: SINGLE PROTEIN

Ligand Name: 3-{3,5-dimethyl-4-[3-(3-methyl-isoxazol-5-yl)-propoxy]-phenyl}-5-trifluoromethyl-[1,2,4]oxadiazole

Ligand 3-letter code: W11

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NCQ

Chain ID: C

ChEMBL ID: CHEMBL4295564

UniProt ID: P03303

Base Structure: X-ray

Registration Date: 2025-10-03

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	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2576014.63299
FMO2-HF: Nuclear repulsion	2484291.111374
FMO2-HF: Total energy	-91723.521615
FMO2-MP2: Total energy	-91991.499124

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.
-22.285	-21.421	-0.005	-0.287	-0.572	-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 : 0.866 / q_NPA : 0.918

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	PRO	0	0.025	0.011	3.839	2.993	3.857	-0.005	-0.287	-0.572	-0.001
4	A	4	THR	0	0.002	0.007	6.522	4.391	4.391	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.013	-0.022	8.883	0.969	0.969	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.002	0.019	12.161	0.174	0.174	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.043	0.028	14.316	0.744	0.744	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.033	0.021	17.837	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.060	0.031	21.197	0.067	0.067	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.066	-0.062	16.714	-0.456	-0.456	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.015	-0.008	18.635	0.183	0.183	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.027	0.002	19.918	0.716	0.716	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.018	0.000	23.258	-0.255	-0.255	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.009	0.002	25.560	0.441	0.441	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.006	-0.013	27.518	-0.189	-0.189	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.004	0.000	30.102	0.273	0.273	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.913	-0.961	23.839	-12.841	-12.841	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.922	-0.942	26.182	-11.168	-11.168	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.853	0.921	19.482	13.500	13.500	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.012	-0.006	19.912	0.043	0.043	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.010	0.003	20.566	-0.403	-0.403	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.020	-0.006	19.471	0.198	0.198	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.016	0.006	21.535	0.459	0.459	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.023	0.002	24.650	-0.247	-0.247	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.011	0.003	26.469	0.247	0.247	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.005	-0.007	24.787	0.027	0.027	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.039	-0.038	26.549	0.168	0.168	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.014	0.027	29.265	0.314	0.314	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.923	-0.958	32.137	-8.885	-8.885	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.043	-0.017	33.596	0.213	0.213	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.004	-0.006	36.527	0.050	0.050	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.001	0.002	39.992	-0.061	-0.061	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.944	0.971	35.795	8.427	8.427	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.037	0.024	42.723	0.070	0.070	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.010	-0.013	46.006	-0.197	-0.197	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.014	0.005	46.070	0.077	0.077	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.041	-0.011	49.268	-0.063	-0.063	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.046	0.009	51.163	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.923	0.970	41.666	7.321	7.321	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.005	0.013	45.571	0.078	0.078	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.107	-0.071	42.488	-0.267	-0.267	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.006	-0.020	42.173	-0.094	-0.094	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.081	0.045	43.789	0.158	0.158	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.005	-0.008	45.455	0.160	0.160	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.801	-0.877	46.832	-6.691	-6.691	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.027	0.003	48.607	0.139	0.139	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.006	0.019	49.997	0.126	0.126	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.065	-0.037	51.292	0.197	0.197	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.015	0.004	54.971	0.119	0.119	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.885	-0.935	56.905	-5.255	-5.255	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.011	-0.007	57.820	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.003	-0.003	60.409	0.021	0.021	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.001	-0.002	62.194	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.005	0.016	62.220	0.105	0.105	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.043	-0.032	65.180	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.012	0.011	67.276	0.039	0.039	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.014	-0.027	65.022	0.027	0.027	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.053	-0.028	68.363	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	HIS	0	0.003	0.020	70.252	0.117	0.117	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.019	-0.017	70.117	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.863	0.930	67.617	4.493	4.493	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.854	-0.912	63.340	-5.032	-5.032	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.902	-0.961	66.559	-4.381	-4.381	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.041	0.020	68.390	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.033	0.008	69.740	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.011	-0.012	67.108	0.027	0.027	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.042	-0.016	62.191	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.076	-0.014	68.477	0.018	0.018	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.013	0.002	69.711	0.019	0.019	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.019	-0.005	73.437	0.035	0.035	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.008	0.005	77.259	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.018	-0.004	79.546	0.051	0.051	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.047	0.017	83.221	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.070	-0.046	86.376	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.881	0.949	83.482	3.863	3.863	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.027	-0.001	85.309	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.048	-0.025	83.143	0.035	0.035	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.832	-0.901	81.256	-3.948	-3.948	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.022	-0.016	73.366	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.038	-0.019	74.937	0.028	0.028	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.044	0.006	68.518	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.024	-0.002	70.379	0.027	0.027	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.015	-0.001	64.238	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.017	0.016	61.726	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.012	0.003	60.409	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.021	0.009	56.609	-0.087	-0.087	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.006	-0.005	53.535	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.034	0.029	53.356	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.861	-0.946	54.170	-5.622	-5.622	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.013	0.012	57.169	0.056	0.056	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.008	-0.010	60.556	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.004	-0.001	57.833	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.807	0.946	53.963	5.803	5.803	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.087	0.040	55.415	-0.087	-0.087	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.049	-0.027	57.414	0.026	0.026	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.024	0.002	52.181	-0.105	-0.105	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.006	-0.004	52.889	-0.131	-0.131	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.064	0.025	52.549	-0.127	-0.127	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.874	-0.889	50.975	-6.217	-6.217	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.009	-0.004	47.465	-0.169	-0.169	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.039	-0.033	47.822	-0.180	-0.180	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.003	-0.014	48.613	-0.084	-0.084	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.030	0.034	43.719	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.023	-0.002	41.272	-0.311	-0.311	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.008	0.022	42.932	0.164	0.164	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.018	-0.005	43.146	0.083	0.083	0.000	0.000	0.000	0.000
107	A	107	TRP	0	0.048	0.020	46.777	-0.063	-0.063	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.020	-0.034	49.435	0.055	0.055	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.006	0.016	51.231	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.036	-0.052	53.800	0.088	0.088	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.002	0.003	55.965	-0.068	-0.068	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.859	0.922	57.916	5.507	5.507	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.057	0.026	61.195	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.008	0.002	63.978	0.068	0.068	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.041	-0.020	66.290	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	116	MET	0	0.003	0.012	69.396	0.045	0.045	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.011	-0.027	71.729	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.034	-0.036	74.017	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.025	0.016	76.805	0.035	0.035	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.022	0.008	80.551	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.032	0.011	82.560	0.011	0.011	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.007	0.005	83.523	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.058	-0.012	83.696	0.024	0.024	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.001	0.001	83.461	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.066	0.018	80.989	0.023	0.023	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.840	0.931	80.538	3.877	3.877	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.004	0.006	76.429	0.029	0.029	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.039	-0.020	75.095	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.036	0.024	69.530	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.017	-0.011	70.938	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.048	-0.032	61.744	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.000	-0.003	67.611	0.062	0.062	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.024	0.015	64.210	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.007	-0.008	60.292	0.063	0.063	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.006	0.002	63.345	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.024	0.000	65.053	0.071	0.071	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.794	0.854	67.190	4.257	4.257	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.033	0.013	69.337	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.055	-0.018	69.999	0.050	0.050	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.035	-0.005	73.410	0.049	0.049	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.845	-0.917	76.537	-4.012	-4.012	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.898	0.939	77.233	3.911	3.911	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.900	0.955	78.145	3.961	3.961	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.763	-0.858	74.306	-4.359	-4.359	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.008	0.000	73.420	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.076	-0.025	73.488	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.045	-0.026	74.864	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.014	0.028	70.762	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.015	-0.008	66.303	0.061	0.061	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.021	-0.017	69.395	0.016	0.016	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.019	0.006	69.550	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.019	-0.009	72.601	0.024	0.024	0.000	0.000	0.000	0.000
153	A	153	TRP	0	0.008	-0.004	74.094	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.831	-0.919	76.176	-3.906	-3.906	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.030	0.001	77.374	-0.046	-0.046	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.049	0.006	78.529	0.067	0.067	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.043	-0.018	78.210	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.012	0.010	73.301	-0.053	-0.053	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.038	0.026	73.479	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.008	-0.015	68.490	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.015	0.016	70.578	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.032	-0.006	64.601	-0.055	-0.055	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.048	-0.007	66.484	0.046	0.046	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.010	0.000	61.517	-0.075	-0.075	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.001	0.004	61.348	0.080	0.080	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.012	0.003	60.357	-0.110	-0.110	0.000	0.000	0.000	0.000
167	A	167	TRP	0	-0.001	-0.002	53.012	0.028	0.028	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.010	0.002	57.988	0.026	0.026	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.025	-0.038	54.833	0.039	0.039	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.008	0.021	56.805	0.022	0.022	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.011	0.026	50.776	-0.082	-0.082	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.034	0.009	48.693	0.048	0.048	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.043	-0.031	46.027	-0.085	-0.085	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.849	0.949	49.981	5.744	5.744	0.000	0.000	0.000	0.000
175	A	175	TYR	0	0.030	-0.004	46.387	-0.207	-0.207	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.069	-0.059	48.092	0.152	0.152	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.913	-0.945	49.869	-6.136	-6.136	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.025	-0.026	51.772	0.016	0.016	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.773	-0.880	52.889	-5.978	-5.978	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.005	-0.022	54.986	0.052	0.052	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.032	-0.007	52.471	0.054	0.054	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.039	-0.012	52.622	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.024	0.001	55.058	0.038	0.038	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.036	0.005	57.800	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.001	0.020	59.516	0.044	0.044	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.031	-0.027	63.357	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.001	0.013	65.071	0.019	0.019	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.026	-0.005	67.318	0.051	0.051	0.000	0.000	0.000	0.000
189	A	189	CYS	0	-0.019	0.005	70.988	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	TRP	0	0.044	0.028	73.700	0.060	0.060	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.060	0.036	77.521	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.010	0.006	79.676	0.021	0.021	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.027	-0.023	81.573	0.029	0.029	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.026	0.002	84.550	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.013	0.009	82.123	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.002	0.004	84.686	0.046	0.046	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.016	-0.004	84.854	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.009	0.003	87.945	0.039	0.039	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.035	-0.013	90.992	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.936	-0.966	92.361	-3.407	-3.407	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.047	0.001	86.989	-0.051	-0.051	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.027	-0.025	88.379	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.002	0.009	85.735	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.046	-0.032	80.351	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.009	0.016	79.546	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.025	0.010	74.790	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.037	-0.004	72.996	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.051	0.036	68.950	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.025	0.005	66.751	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.004	0.004	63.400	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.000	-0.005	58.626	0.025	0.025	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.012	0.009	57.338	-0.056	-0.056	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.007	0.008	53.726	0.040	0.040	0.000	0.000	0.000	0.000
214	A	214	CYS	0	-0.025	-0.009	55.725	0.090	0.090	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.039	0.010	52.666	-0.098	-0.098	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.856	-0.903	51.828	-5.932	-5.932	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.040	-0.011	50.381	-0.099	-0.099	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.891	0.940	46.899	6.221	6.221	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.005	0.001	46.071	0.100	0.100	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.889	0.935	41.789	7.112	7.112	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.005	-0.004	39.342	0.111	0.111	0.000	0.000	0.000	0.000
222	A	222	MET	0	0.044	0.027	38.758	0.133	0.133	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.798	0.903	39.752	6.684	6.684	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.866	-0.932	40.978	-7.601	-7.601	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.027	-0.019	43.674	0.122	0.122	0.000	0.000	0.000	0.000
226	A	226	GLN	0	-0.005	-0.017	47.435	0.046	0.046	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.074	-0.059	50.195	0.045	0.045	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.003	0.007	47.370	0.079	0.079	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.024	-0.010	48.274	-0.076	-0.076	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.018	-0.023	45.629	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.008	-0.006	48.466	-0.095	-0.095	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.002	0.004	47.799	-0.062	-0.062	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.003	0.010	44.310	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.014	-0.010	46.181	0.134	0.134	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.086	-0.066	46.688	-0.149	-0.149	0.000	0.000	0.000	0.000
236	A	236	GLU	-2	-1.863	-1.897	47.163	-12.757	-12.757	0.000	0.000	0.000	0.000

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