FMO DATABASE

FMODB ID: N823Q

Calculation Name: 3LYC-H-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3LYC

Chain ID: H

ChEMBL ID:

UniProt ID: A6LGH6

Base Structure: X-ray

Registration Date: 2025-10-04

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	241
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2770642.587573
FMO2-HF: Nuclear repulsion	2678628.222418
FMO2-HF: Total energy	-92014.365156
FMO2-MP2: Total energy	-92280.164409

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
-195.007	-197.133	19.395	-9.592	-7.678	-0.094

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.794 / q_NPA : 0.873

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	28	ASP	-1	-0.873	-0.946	3.823	-39.912	-39.389	-0.002	-0.287	-0.234	-0.001
46	A	71	ASN	0	-0.037	-0.042	3.854	0.908	0.998	0.001	-0.046	-0.044	0.000
47	A	72	ILE	0	0.030	0.019	4.637	-1.599	-1.531	-0.001	-0.005	-0.062	0.000
73	A	98	ASN	0	-0.020	-0.027	1.923	-29.220	-33.521	12.608	-4.580	-3.727	-0.046
74	A	99	PHE	0	0.096	0.072	2.155	-13.594	-14.285	6.153	-3.083	-2.380	-0.033
75	A	100	ARG	1	0.785	0.890	2.516	46.890	47.687	0.196	-0.451	-0.542	-0.001
76	A	101	PRO	0	0.026	0.018	2.926	-21.802	-20.466	0.441	-1.135	-0.643	-0.013
77	A	102	THR	0	-0.066	-0.032	5.035	1.226	1.278	-0.001	-0.005	-0.046	0.000
4	A	29	GLY	0	0.007	0.017	6.128	3.876	3.876	0.000	0.000	0.000	0.000
5	A	30	ASN	0	-0.075	-0.031	8.951	4.788	4.788	0.000	0.000	0.000	0.000
6	A	31	ILE	0	-0.050	-0.021	9.960	-0.266	-0.266	0.000	0.000	0.000	0.000
7	A	32	THR	0	-0.014	0.007	12.415	1.972	1.972	0.000	0.000	0.000	0.000
8	A	33	THR	0	-0.016	-0.035	15.035	-0.678	-0.678	0.000	0.000	0.000	0.000
9	A	34	GLU	-1	-0.906	-0.941	16.978	-15.781	-15.781	0.000	0.000	0.000	0.000
10	A	35	ASN	0	-0.070	-0.044	19.265	0.056	0.056	0.000	0.000	0.000	0.000
11	A	36	ILE	0	-0.016	-0.007	18.958	0.178	0.178	0.000	0.000	0.000	0.000
12	A	37	PRO	0	-0.015	-0.016	22.533	0.339	0.339	0.000	0.000	0.000	0.000
13	A	38	VAL	0	0.013	0.010	24.479	-0.315	-0.315	0.000	0.000	0.000	0.000
14	A	39	SER	0	-0.028	-0.011	27.013	0.313	0.313	0.000	0.000	0.000	0.000
15	A	40	GLU	-1	-0.902	-0.965	29.514	-8.948	-8.948	0.000	0.000	0.000	0.000
16	A	41	TYR	0	-0.067	-0.059	26.310	-0.183	-0.183	0.000	0.000	0.000	0.000
17	A	42	ASP	-1	-0.751	-0.844	30.244	-9.324	-9.324	0.000	0.000	0.000	0.000
18	A	43	CYS	0	-0.076	-0.032	28.026	0.104	0.104	0.000	0.000	0.000	0.000
19	A	44	LEU	0	0.021	0.010	21.925	-0.195	-0.195	0.000	0.000	0.000	0.000
20	A	45	GLU	-1	-0.886	-0.945	22.443	-12.016	-12.016	0.000	0.000	0.000	0.000
21	A	46	LEU	0	0.007	-0.005	17.958	-0.536	-0.536	0.000	0.000	0.000	0.000
22	A	47	GLU	-1	-0.779	-0.861	14.720	-18.374	-18.374	0.000	0.000	0.000	0.000
23	A	48	GLY	0	0.085	0.020	11.953	-0.392	-0.392	0.000	0.000	0.000	0.000
24	A	49	GLY	0	-0.038	0.001	8.491	0.707	0.707	0.000	0.000	0.000	0.000
25	A	50	GLY	0	-0.059	-0.047	8.611	-3.363	-3.363	0.000	0.000	0.000	0.000
26	A	51	MET	0	-0.036	0.011	11.105	0.179	0.179	0.000	0.000	0.000	0.000
27	A	52	VAL	0	0.007	0.000	13.291	1.278	1.278	0.000	0.000	0.000	0.000
28	A	53	VAL	0	0.000	-0.009	16.302	-0.114	-0.114	0.000	0.000	0.000	0.000
29	A	54	ASN	0	0.002	-0.003	19.253	0.739	0.739	0.000	0.000	0.000	0.000
30	A	55	TYR	0	0.028	-0.006	22.398	0.006	0.006	0.000	0.000	0.000	0.000
31	A	56	THR	0	-0.054	-0.028	25.176	0.301	0.301	0.000	0.000	0.000	0.000
32	A	57	GLN	0	0.048	0.018	28.864	-0.143	-0.143	0.000	0.000	0.000	0.000
33	A	58	SER	0	-0.064	-0.045	31.940	0.158	0.158	0.000	0.000	0.000	0.000
34	A	59	ASP	-1	-0.851	-0.941	34.157	-8.090	-8.090	0.000	0.000	0.000	0.000
35	A	60	ALA	0	-0.026	-0.005	32.714	0.161	0.161	0.000	0.000	0.000	0.000
36	A	61	PRO	0	-0.076	-0.056	32.588	0.009	0.009	0.000	0.000	0.000	0.000
37	A	62	GLU	-1	-0.793	-0.891	29.092	-9.778	-9.778	0.000	0.000	0.000	0.000
38	A	63	GLY	0	-0.013	0.014	27.126	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	64	LEU	0	-0.034	-0.026	19.994	-0.233	-0.233	0.000	0.000	0.000	0.000
40	A	65	GLU	-1	-0.889	-0.933	20.364	-13.768	-13.768	0.000	0.000	0.000	0.000
41	A	66	ILE	0	-0.021	-0.008	14.352	-0.403	-0.403	0.000	0.000	0.000	0.000
42	A	67	LYS	1	0.863	0.926	14.903	20.068	20.068	0.000	0.000	0.000	0.000
43	A	68	THR	0	-0.007	-0.027	9.428	-1.426	-1.426	0.000	0.000	0.000	0.000
44	A	69	ASP	-1	-0.746	-0.877	6.930	-42.331	-42.331	0.000	0.000	0.000	0.000
45	A	70	ARG	1	0.859	0.932	8.775	28.103	28.103	0.000	0.000	0.000	0.000
48	A	73	PHE	0	0.011	-0.002	8.139	2.064	2.064	0.000	0.000	0.000	0.000
49	A	74	GLU	-1	-0.942	-0.960	10.146	-23.840	-23.840	0.000	0.000	0.000	0.000
50	A	75	LYS	0	-0.032	-0.015	5.895	-0.529	-0.529	0.000	0.000	0.000	0.000
51	A	76	TYR	-1	-0.799	-0.911	8.777	-26.146	-26.146	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.933	-0.949	13.063	-14.406	-14.406	0.000	0.000	0.000	0.000
53	A	78	PHE	0	0.044	0.008	13.538	-0.356	-0.356	0.000	0.000	0.000	0.000
54	A	79	ASN	0	0.030	0.026	19.056	0.451	0.451	0.000	0.000	0.000	0.000
55	A	80	VAL	0	0.033	0.020	22.405	-0.074	-0.074	0.000	0.000	0.000	0.000
56	A	81	GLU	-1	-0.865	-0.933	24.731	-11.790	-11.790	0.000	0.000	0.000	0.000
57	A	82	ASN	0	-0.073	-0.045	28.221	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	83	HIS	0	0.064	0.043	30.999	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	84	LYS	1	0.875	0.943	26.555	10.821	10.821	0.000	0.000	0.000	0.000
60	A	85	LEU	0	0.029	0.033	21.601	-0.137	-0.137	0.000	0.000	0.000	0.000
61	A	86	LYS	1	0.781	0.887	21.210	12.034	12.034	0.000	0.000	0.000	0.000
62	A	87	ILE	0	-0.004	0.001	15.366	-0.303	-0.303	0.000	0.000	0.000	0.000
63	A	88	ARG	1	0.847	0.919	15.013	14.749	14.749	0.000	0.000	0.000	0.000
64	A	89	PRO	0	0.017	0.020	11.272	0.152	0.152	0.000	0.000	0.000	0.000
65	A	90	LYS	1	0.893	0.946	13.185	20.146	20.146	0.000	0.000	0.000	0.000
66	A	91	LYS	1	0.927	0.943	14.663	13.122	13.122	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.949	-0.974	15.124	-17.387	-17.387	0.000	0.000	0.000	0.000
68	A	93	PHE	0	0.071	0.037	10.401	-0.516	-0.516	0.000	0.000	0.000	0.000
69	A	94	ARG	1	0.717	0.827	11.128	16.961	16.961	0.000	0.000	0.000	0.000
70	A	95	LYS	1	0.886	0.934	12.913	19.073	19.073	0.000	0.000	0.000	0.000
71	A	96	HIS	0	0.033	0.037	8.246	0.093	0.093	0.000	0.000	0.000	0.000
72	A	97	THR	0	0.031	0.002	5.234	0.052	0.052	0.000	0.000	0.000	0.000
78	A	103	GLU	-1	-0.810	-0.902	7.879	-18.363	-18.363	0.000	0.000	0.000	0.000
79	A	104	PHE	0	-0.016	-0.001	9.479	-1.573	-1.573	0.000	0.000	0.000	0.000
80	A	105	MET	0	-0.022	0.013	11.432	1.347	1.347	0.000	0.000	0.000	0.000
81	A	106	VAL	0	0.020	0.010	15.251	-0.072	-0.072	0.000	0.000	0.000	0.000
82	A	107	THR	0	-0.010	-0.006	17.812	0.481	0.481	0.000	0.000	0.000	0.000
83	A	108	ALA	0	-0.001	-0.007	21.529	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	109	ASN	0	-0.004	0.003	24.091	0.364	0.364	0.000	0.000	0.000	0.000
85	A	110	SER	0	0.043	0.035	27.816	-0.216	-0.216	0.000	0.000	0.000	0.000
86	A	111	ARG	1	0.876	0.960	30.550	8.894	8.894	0.000	0.000	0.000	0.000
87	A	112	ASN	0	-0.008	-0.006	33.050	0.292	0.292	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.004	0.003	27.332	-0.322	-0.322	0.000	0.000	0.000	0.000
89	A	114	LYS	1	0.843	0.911	31.430	9.287	9.287	0.000	0.000	0.000	0.000
90	A	115	LYS	1	0.799	0.893	28.091	10.420	10.420	0.000	0.000	0.000	0.000
91	A	116	LEU	0	0.007	0.013	23.110	-0.263	-0.263	0.000	0.000	0.000	0.000
92	A	117	ALA	0	0.004	0.006	24.000	0.215	0.215	0.000	0.000	0.000	0.000
93	A	118	ALA	0	0.010	0.010	19.827	-0.484	-0.484	0.000	0.000	0.000	0.000
94	A	119	ALA	0	0.018	0.007	18.221	0.360	0.360	0.000	0.000	0.000	0.000
95	A	120	GLY	0	0.002	-0.003	14.875	-1.112	-1.112	0.000	0.000	0.000	0.000
96	A	121	SER	0	-0.059	-0.027	11.723	0.216	0.216	0.000	0.000	0.000	0.000
97	A	122	THR	0	0.017	0.010	13.302	-0.843	-0.843	0.000	0.000	0.000	0.000
98	A	123	HIS	0	0.021	0.012	16.024	0.048	0.048	0.000	0.000	0.000	0.000
99	A	124	VAL	0	0.006	0.001	18.539	-0.211	-0.211	0.000	0.000	0.000	0.000
100	A	125	ASN	0	-0.007	0.016	21.261	0.804	0.804	0.000	0.000	0.000	0.000
101	A	126	ILE	0	0.024	0.015	23.863	-0.095	-0.095	0.000	0.000	0.000	0.000
102	A	127	ASN	0	-0.028	-0.032	24.322	0.329	0.329	0.000	0.000	0.000	0.000
103	A	128	SER	0	-0.002	-0.008	28.430	0.059	0.059	0.000	0.000	0.000	0.000
104	A	129	PRO	0	-0.012	0.003	31.878	-0.127	-0.127	0.000	0.000	0.000	0.000
105	A	130	LEU	0	-0.009	0.018	30.413	-0.203	-0.203	0.000	0.000	0.000	0.000
106	A	131	GLN	0	-0.028	-0.012	34.048	0.210	0.210	0.000	0.000	0.000	0.000
107	A	132	ALA	0	0.007	0.001	35.369	-0.092	-0.092	0.000	0.000	0.000	0.000
108	A	133	GLU	-1	-0.863	-0.900	37.410	-7.270	-7.270	0.000	0.000	0.000	0.000
109	A	134	GLU	-1	-0.853	-0.923	37.520	-7.957	-7.957	0.000	0.000	0.000	0.000
110	A	135	PHE	0	-0.016	-0.018	28.906	-0.245	-0.245	0.000	0.000	0.000	0.000
111	A	136	GLU	-1	-0.821	-0.895	30.732	-9.872	-9.872	0.000	0.000	0.000	0.000
112	A	137	ALA	0	0.005	-0.007	28.048	-0.344	-0.344	0.000	0.000	0.000	0.000
113	A	138	GLY	0	0.046	0.036	26.478	0.173	0.173	0.000	0.000	0.000	0.000
114	A	139	LEU	0	-0.034	-0.019	21.001	-0.560	-0.560	0.000	0.000	0.000	0.000
115	A	140	ALA	0	0.010	0.004	20.954	0.321	0.321	0.000	0.000	0.000	0.000
116	A	141	GLY	0	-0.030	-0.026	18.933	-1.001	-1.001	0.000	0.000	0.000	0.000
117	A	142	SER	0	-0.015	-0.037	17.714	0.786	0.786	0.000	0.000	0.000	0.000
118	A	143	GLY	0	0.044	0.033	17.954	-0.710	-0.710	0.000	0.000	0.000	0.000
119	A	144	ILE	0	-0.027	-0.013	18.783	0.732	0.732	0.000	0.000	0.000	0.000
120	A	145	ILE	0	-0.007	0.005	21.293	-0.356	-0.356	0.000	0.000	0.000	0.000
121	A	146	GLN	0	-0.015	-0.008	24.121	0.073	0.073	0.000	0.000	0.000	0.000
122	A	147	PHE	0	0.003	-0.004	26.460	-0.127	-0.127	0.000	0.000	0.000	0.000
123	A	148	HIS	0	-0.029	-0.018	24.975	0.609	0.609	0.000	0.000	0.000	0.000
124	A	149	ASP	-1	-0.869	-0.950	30.327	-8.609	-8.609	0.000	0.000	0.000	0.000
125	A	150	THR	0	-0.050	-0.032	33.622	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	151	ALA	0	-0.023	-0.004	33.604	-0.168	-0.168	0.000	0.000	0.000	0.000
127	A	152	SER	0	-0.015	-0.003	35.609	0.203	0.203	0.000	0.000	0.000	0.000
128	A	153	PHE	0	-0.005	-0.024	33.466	-0.170	-0.170	0.000	0.000	0.000	0.000
129	A	154	THR	0	-0.011	-0.004	39.385	0.135	0.135	0.000	0.000	0.000	0.000
130	A	155	ASN	0	0.003	-0.013	39.832	0.097	0.097	0.000	0.000	0.000	0.000
131	A	156	LEU	0	-0.028	-0.015	33.125	-0.245	-0.245	0.000	0.000	0.000	0.000
132	A	157	LYS	1	0.872	0.937	34.329	8.626	8.626	0.000	0.000	0.000	0.000
133	A	158	ILE	0	-0.008	-0.011	29.745	-0.302	-0.302	0.000	0.000	0.000	0.000
134	A	159	GLU	-1	-0.907	-0.942	28.965	-9.982	-9.982	0.000	0.000	0.000	0.000
135	A	160	ILE	0	-0.025	-0.016	25.268	-0.525	-0.525	0.000	0.000	0.000	0.000
136	A	161	ALA	0	0.007	0.013	25.223	0.316	0.316	0.000	0.000	0.000	0.000
137	A	162	GLY	0	-0.011	-0.021	23.013	-0.758	-0.758	0.000	0.000	0.000	0.000
138	A	163	SER	0	-0.079	-0.039	22.386	0.695	0.695	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.051	0.040	21.916	-0.481	-0.481	0.000	0.000	0.000	0.000
140	A	165	ASP	-1	-0.895	-0.941	22.653	-12.061	-12.061	0.000	0.000	0.000	0.000
141	A	166	PHE	0	0.016	0.003	24.606	-0.340	-0.340	0.000	0.000	0.000	0.000
142	A	167	VAL	0	-0.027	-0.016	27.281	0.346	0.346	0.000	0.000	0.000	0.000
143	A	168	GLY	0	0.063	0.022	29.322	-0.168	-0.168	0.000	0.000	0.000	0.000
144	A	169	HIS	0	-0.003	-0.013	31.534	0.464	0.464	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.830	0.927	34.437	9.358	9.358	0.000	0.000	0.000	0.000
146	A	171	VAL	0	0.041	0.025	34.386	-0.072	-0.072	0.000	0.000	0.000	0.000
147	A	172	TYR	0	-0.013	-0.009	37.127	0.141	0.141	0.000	0.000	0.000	0.000
148	A	173	CYS	0	-0.066	-0.026	39.343	-0.151	-0.151	0.000	0.000	0.000	0.000
149	A	174	GLU	-1	-0.857	-0.912	41.379	-6.677	-6.677	0.000	0.000	0.000	0.000
150	A	175	GLU	-1	-0.962	-0.973	42.109	-7.066	-7.066	0.000	0.000	0.000	0.000
151	A	176	LEU	0	-0.014	-0.016	35.701	-0.238	-0.238	0.000	0.000	0.000	0.000
152	A	177	ASN	0	0.005	0.011	37.684	0.103	0.103	0.000	0.000	0.000	0.000
153	A	178	GLY	0	0.016	0.000	34.110	-0.279	-0.279	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.921	-0.964	32.964	-9.096	-9.096	0.000	0.000	0.000	0.000
155	A	180	MET	0	-0.012	0.008	30.448	-0.277	-0.277	0.000	0.000	0.000	0.000
156	A	181	ALA	0	0.010	0.000	28.926	0.275	0.275	0.000	0.000	0.000	0.000
157	A	182	GLY	0	-0.019	-0.011	27.356	-0.521	-0.521	0.000	0.000	0.000	0.000
158	A	183	SER	0	-0.053	-0.038	26.535	0.460	0.460	0.000	0.000	0.000	0.000
159	A	184	ASN	0	0.013	0.011	25.962	-0.099	-0.099	0.000	0.000	0.000	0.000
160	A	185	THR	0	-0.043	-0.026	27.115	0.653	0.653	0.000	0.000	0.000	0.000
161	A	186	ILE	0	0.011	0.010	28.479	-0.273	-0.273	0.000	0.000	0.000	0.000
162	A	187	VAL	0	-0.052	-0.026	30.426	0.304	0.304	0.000	0.000	0.000	0.000
163	A	188	LEU	0	0.002	-0.008	32.583	-0.147	-0.147	0.000	0.000	0.000	0.000
164	A	189	GLY	0	0.022	0.011	35.409	0.155	0.155	0.000	0.000	0.000	0.000
165	A	190	GLY	0	-0.007	0.002	37.975	-0.125	-0.125	0.000	0.000	0.000	0.000
166	A	191	THR	0	-0.087	-0.058	40.756	0.232	0.232	0.000	0.000	0.000	0.000
167	A	192	VAL	0	0.027	0.001	40.085	-0.178	-0.178	0.000	0.000	0.000	0.000
168	A	193	GLY	0	0.088	0.059	42.972	0.154	0.154	0.000	0.000	0.000	0.000
169	A	194	ILE	0	-0.022	-0.011	44.636	0.078	0.078	0.000	0.000	0.000	0.000
170	A	195	ALA	0	0.015	0.004	40.970	-0.190	-0.190	0.000	0.000	0.000	0.000
171	A	196	GLU	-1	-0.941	-0.976	40.411	-7.310	-7.310	0.000	0.000	0.000	0.000
172	A	197	PHE	0	0.008	-0.016	34.983	-0.263	-0.263	0.000	0.000	0.000	0.000
173	A	198	SER	0	-0.031	-0.006	36.601	0.304	0.304	0.000	0.000	0.000	0.000
174	A	199	ILE	0	0.004	0.000	33.449	-0.274	-0.274	0.000	0.000	0.000	0.000
175	A	200	ALA	0	-0.006	0.002	32.834	0.257	0.257	0.000	0.000	0.000	0.000
176	A	201	GLY	0	-0.004	-0.013	32.133	-0.400	-0.400	0.000	0.000	0.000	0.000
177	A	202	SER	0	-0.020	-0.038	31.008	0.407	0.407	0.000	0.000	0.000	0.000
178	A	203	GLY	0	0.063	0.049	30.776	-0.174	-0.174	0.000	0.000	0.000	0.000
179	A	204	THR	0	-0.049	-0.031	31.359	0.437	0.437	0.000	0.000	0.000	0.000
180	A	205	VAL	0	0.040	0.017	32.402	-0.267	-0.267	0.000	0.000	0.000	0.000
181	A	206	ARG	1	0.931	0.967	30.323	10.174	10.174	0.000	0.000	0.000	0.000
182	A	207	ALA	0	0.066	0.024	35.749	-0.163	-0.163	0.000	0.000	0.000	0.000
183	A	208	PHE	0	-0.040	-0.029	38.351	0.226	0.226	0.000	0.000	0.000	0.000
184	A	209	ASP	-1	-0.920	-0.945	39.484	-7.792	-7.792	0.000	0.000	0.000	0.000
185	A	210	CYS	0	-0.061	-0.028	38.990	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	211	THR	0	-0.026	-0.006	41.307	0.043	0.043	0.000	0.000	0.000	0.000
187	A	212	MET	0	0.017	0.013	39.782	-0.061	-0.061	0.000	0.000	0.000	0.000
188	A	213	ASP	-1	-0.865	-0.926	45.046	-6.332	-6.332	0.000	0.000	0.000	0.000
189	A	214	GLU	-1	-0.962	-0.997	47.121	-6.187	-6.187	0.000	0.000	0.000	0.000
190	A	215	LEU	0	-0.009	0.001	41.788	-0.188	-0.188	0.000	0.000	0.000	0.000
191	A	216	GLU	-1	-0.811	-0.892	44.209	-6.652	-6.652	0.000	0.000	0.000	0.000
192	A	217	CYS	0	-0.036	-0.021	40.864	-0.137	-0.137	0.000	0.000	0.000	0.000
193	A	218	LYS	1	0.886	0.945	40.615	7.435	7.435	0.000	0.000	0.000	0.000
194	A	219	ILE	0	0.015	0.025	37.539	-0.222	-0.222	0.000	0.000	0.000	0.000
195	A	220	ALA	0	-0.013	-0.007	37.548	0.239	0.239	0.000	0.000	0.000	0.000
196	A	221	GLY	0	0.004	-0.003	36.474	-0.326	-0.326	0.000	0.000	0.000	0.000
197	A	222	SER	0	-0.050	-0.045	35.443	0.343	0.343	0.000	0.000	0.000	0.000
198	A	223	GLY	0	0.059	0.043	35.062	-0.112	-0.112	0.000	0.000	0.000	0.000
199	A	224	ASP	-1	-0.886	-0.936	35.673	-8.096	-8.096	0.000	0.000	0.000	0.000
200	A	225	ILE	0	0.041	0.023	36.549	-0.184	-0.184	0.000	0.000	0.000	0.000
201	A	226	GLU	-1	-0.869	-0.927	38.373	-8.109	-8.109	0.000	0.000	0.000	0.000
202	A	227	ALA	0	0.039	0.013	39.717	-0.159	-0.159	0.000	0.000	0.000	0.000
203	A	228	PHE	0	0.005	0.009	42.343	0.195	0.195	0.000	0.000	0.000	0.000
204	A	229	VAL	0	-0.017	-0.016	45.236	-0.078	-0.078	0.000	0.000	0.000	0.000
205	A	230	VAL	0	-0.041	-0.012	47.602	0.122	0.122	0.000	0.000	0.000	0.000
206	A	231	ASN	0	-0.011	-0.001	50.762	0.220	0.220	0.000	0.000	0.000	0.000
207	A	232	LYS	1	0.877	0.932	50.543	6.333	6.333	0.000	0.000	0.000	0.000
208	A	233	ILE	0	0.017	0.012	46.118	-0.159	-0.159	0.000	0.000	0.000	0.000
209	A	234	LYS	1	0.804	0.892	47.656	6.744	6.744	0.000	0.000	0.000	0.000
210	A	235	ALA	0	0.046	0.024	45.412	-0.161	-0.161	0.000	0.000	0.000	0.000
211	A	236	GLU	-1	-0.868	-0.933	44.659	-6.757	-6.757	0.000	0.000	0.000	0.000
212	A	237	ILE	0	-0.014	0.003	41.760	-0.192	-0.192	0.000	0.000	0.000	0.000
213	A	238	ALA	0	-0.018	0.000	41.943	0.202	0.202	0.000	0.000	0.000	0.000
214	A	239	GLY	0	-0.001	-0.002	41.092	-0.248	-0.248	0.000	0.000	0.000	0.000
215	A	240	SER	0	-0.023	-0.041	40.216	0.269	0.269	0.000	0.000	0.000	0.000
216	A	241	GLY	0	0.068	0.051	39.310	-0.068	-0.068	0.000	0.000	0.000	0.000
217	A	242	SER	0	-0.113	-0.060	40.034	0.285	0.285	0.000	0.000	0.000	0.000
218	A	243	VAL	0	0.033	0.016	40.841	-0.160	-0.160	0.000	0.000	0.000	0.000
219	A	244	LYS	1	0.747	0.861	39.387	8.342	8.342	0.000	0.000	0.000	0.000
220	A	245	TYR	0	0.062	0.019	43.779	-0.114	-0.114	0.000	0.000	0.000	0.000
221	A	246	LYS	1	0.951	0.987	43.885	7.421	7.421	0.000	0.000	0.000	0.000
222	A	247	GLY	0	0.047	0.031	47.895	-0.053	-0.053	0.000	0.000	0.000	0.000
223	A	248	ASP	-1	-0.928	-0.976	50.771	-5.745	-5.745	0.000	0.000	0.000	0.000
224	A	249	PRO	0	-0.024	0.012	50.649	0.090	0.090	0.000	0.000	0.000	0.000
225	A	250	GLN	0	-0.011	-0.018	53.436	0.070	0.070	0.000	0.000	0.000	0.000
226	A	251	ASP	-1	-0.863	-0.911	54.393	-5.837	-5.837	0.000	0.000	0.000	0.000
227	A	252	ILE	0	0.014	0.005	51.879	-0.155	-0.155	0.000	0.000	0.000	0.000
228	A	253	GLN	0	-0.096	-0.044	51.363	0.079	0.079	0.000	0.000	0.000	0.000
229	A	254	LYS	1	0.889	0.936	49.855	6.116	6.116	0.000	0.000	0.000	0.000
230	A	255	LYS	1	0.842	0.910	48.222	6.754	6.754	0.000	0.000	0.000	0.000
231	A	256	VAL	0	0.017	0.010	46.454	-0.152	-0.152	0.000	0.000	0.000	0.000
232	A	257	MET	0	-0.057	-0.019	45.324	0.201	0.201	0.000	0.000	0.000	0.000
233	A	258	GLY	0	0.014	-0.002	45.488	-0.198	-0.198	0.000	0.000	0.000	0.000
234	A	259	SER	0	-0.071	-0.042	45.008	0.153	0.153	0.000	0.000	0.000	0.000
235	A	260	GLY	0	0.045	0.044	43.974	-0.043	-0.043	0.000	0.000	0.000	0.000
236	A	261	LYS	1	0.828	0.899	44.372	7.282	7.282	0.000	0.000	0.000	0.000
237	A	262	ILE	0	0.040	0.020	45.241	-0.146	-0.146	0.000	0.000	0.000	0.000
238	A	263	GLU	-1	-0.903	-0.936	47.167	-6.497	-6.497	0.000	0.000	0.000	0.000
239	A	264	LYS	1	0.841	0.931	47.853	5.798	5.798	0.000	0.000	0.000	0.000
240	A	265	VAL	0	-0.086	-0.053	45.600	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	266	GLU	-2	-1.806	-1.892	49.026	-12.196	-12.196	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)