FMO DATABASE

FMODB ID: NLL3Q

Calculation Name: 2NYT-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2NYT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y235

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	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2152423.850361
FMO2-HF: Nuclear repulsion	2076300.966789
FMO2-HF: Total energy	-76122.883572
FMO2-MP2: Total energy	-76344.755041

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:36:SER)

Summations of interaction energy for fragment #1(A:36:SER)

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.
-66.665	-64.497	-0.029	-1.17	-0.968	-0.003

Interaction energy analysis for fragmet #1(A:36:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.896

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	38	GLY	0	0.017	0.012	3.825	2.452	4.590	-0.028	-1.083	-1.027	-0.003
155	A	190	ASN	0	-0.111	-0.070	3.988	-10.329	-10.299	-0.001	-0.087	0.059	0.000
4	A	39	GLY	0	0.042	0.029	6.527	0.523	0.523	0.000	0.000	0.000	0.000
5	A	40	MET	0	-0.073	-0.025	10.180	-0.380	-0.380	0.000	0.000	0.000	0.000
6	A	41	ILE	0	0.001	0.011	13.170	1.501	1.501	0.000	0.000	0.000	0.000
7	A	42	VAL	0	0.037	0.027	15.099	-0.492	-0.492	0.000	0.000	0.000	0.000
8	A	43	THR	0	-0.026	-0.019	16.794	1.074	1.074	0.000	0.000	0.000	0.000
9	A	44	GLY	0	0.018	0.010	18.060	-0.254	-0.254	0.000	0.000	0.000	0.000
10	A	45	GLU	-1	-0.861	-0.928	19.220	-13.756	-13.756	0.000	0.000	0.000	0.000
11	A	46	ARG	1	0.922	0.945	15.272	16.136	16.136	0.000	0.000	0.000	0.000
12	A	47	LEU	0	0.019	0.021	16.559	-0.931	-0.931	0.000	0.000	0.000	0.000
13	A	48	PRO	0	0.037	0.010	14.243	0.447	0.447	0.000	0.000	0.000	0.000
14	A	49	ALA	0	0.025	0.004	16.674	0.275	0.275	0.000	0.000	0.000	0.000
15	A	50	ASN	0	-0.019	-0.011	20.068	0.757	0.757	0.000	0.000	0.000	0.000
16	A	51	PHE	0	0.044	0.029	15.890	0.280	0.280	0.000	0.000	0.000	0.000
17	A	52	PHE	0	-0.026	-0.036	13.552	0.334	0.334	0.000	0.000	0.000	0.000
18	A	53	LYS	1	0.879	0.955	19.593	14.068	14.068	0.000	0.000	0.000	0.000
19	A	54	PHE	0	-0.059	-0.015	23.055	0.673	0.673	0.000	0.000	0.000	0.000
20	A	55	GLN	0	0.040	0.018	20.855	0.009	0.009	0.000	0.000	0.000	0.000
21	A	56	PHE	0	0.028	0.017	16.480	0.251	0.251	0.000	0.000	0.000	0.000
22	A	57	ARG	1	0.929	0.971	20.879	10.951	10.951	0.000	0.000	0.000	0.000
23	A	58	ASN	0	0.056	0.017	23.531	0.260	0.260	0.000	0.000	0.000	0.000
24	A	59	VAL	0	-0.103	-0.049	25.336	0.241	0.241	0.000	0.000	0.000	0.000
25	A	60	GLU	-1	-0.709	-0.853	27.735	-10.901	-10.901	0.000	0.000	0.000	0.000
26	A	61	TYR	0	0.001	-0.008	30.478	0.215	0.215	0.000	0.000	0.000	0.000
27	A	62	SER	0	0.005	-0.003	34.177	-0.096	-0.096	0.000	0.000	0.000	0.000
28	A	63	SER	0	-0.031	-0.010	36.847	0.228	0.228	0.000	0.000	0.000	0.000
29	A	64	GLY	0	0.028	0.020	37.343	-0.110	-0.110	0.000	0.000	0.000	0.000
30	A	65	ARG	1	0.884	0.926	34.909	8.899	8.899	0.000	0.000	0.000	0.000
31	A	66	ASN	0	0.005	0.009	31.893	0.077	0.077	0.000	0.000	0.000	0.000
32	A	67	LYS	1	0.936	0.997	24.318	12.852	12.852	0.000	0.000	0.000	0.000
33	A	68	THR	0	-0.061	-0.038	25.941	-0.099	-0.099	0.000	0.000	0.000	0.000
34	A	69	PHE	0	0.021	-0.003	17.697	-0.308	-0.308	0.000	0.000	0.000	0.000
35	A	70	LEU	0	-0.033	-0.010	18.825	0.078	0.078	0.000	0.000	0.000	0.000
36	A	71	CYS	0	0.002	0.025	14.156	0.016	0.016	0.000	0.000	0.000	0.000
37	A	72	TYR	0	-0.005	-0.007	15.328	0.321	0.321	0.000	0.000	0.000	0.000
38	A	73	VAL	0	0.035	0.010	10.767	-1.490	-1.490	0.000	0.000	0.000	0.000
39	A	74	VAL	0	-0.020	-0.010	13.744	1.660	1.660	0.000	0.000	0.000	0.000
40	A	75	GLU	-1	-0.911	-0.944	11.239	-26.685	-26.685	0.000	0.000	0.000	0.000
41	A	76	ALA	0	-0.016	-0.022	15.653	1.104	1.104	0.000	0.000	0.000	0.000
42	A	77	GLN	0	-0.025	-0.008	18.531	0.131	0.131	0.000	0.000	0.000	0.000
43	A	78	GLY	0	0.083	0.041	20.652	0.631	0.631	0.000	0.000	0.000	0.000
44	A	79	LYS	1	0.892	0.948	23.795	10.871	10.871	0.000	0.000	0.000	0.000
45	A	80	GLY	0	0.027	-0.008	25.231	0.574	0.574	0.000	0.000	0.000	0.000
46	A	81	GLY	0	-0.013	0.006	22.672	0.127	0.127	0.000	0.000	0.000	0.000
47	A	82	GLN	0	-0.007	0.009	21.687	-0.446	-0.446	0.000	0.000	0.000	0.000
48	A	83	VAL	0	0.017	0.002	15.776	-0.117	-0.117	0.000	0.000	0.000	0.000
49	A	84	GLN	0	-0.011	-0.001	17.012	0.481	0.481	0.000	0.000	0.000	0.000
50	A	85	ALA	0	0.027	0.013	11.941	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	86	SER	0	-0.025	-0.007	13.047	-0.462	-0.462	0.000	0.000	0.000	0.000
52	A	87	ARG	1	0.881	0.934	6.173	38.508	38.508	0.000	0.000	0.000	0.000
53	A	88	GLY	0	0.059	0.015	12.485	0.144	0.144	0.000	0.000	0.000	0.000
54	A	89	TYR	0	-0.065	-0.071	14.887	-0.933	-0.933	0.000	0.000	0.000	0.000
55	A	90	LEU	0	-0.001	0.008	17.360	0.491	0.491	0.000	0.000	0.000	0.000
56	A	91	GLU	-1	-0.849	-0.916	21.146	-14.689	-14.689	0.000	0.000	0.000	0.000
57	A	92	ASP	-1	-0.825	-0.910	23.565	-10.548	-10.548	0.000	0.000	0.000	0.000
58	A	93	GLU	-1	-0.916	-0.957	27.332	-10.740	-10.740	0.000	0.000	0.000	0.000
59	A	94	HIS	0	-0.106	-0.074	29.755	0.304	0.304	0.000	0.000	0.000	0.000
60	A	95	ALA	0	0.078	0.072	29.481	0.266	0.266	0.000	0.000	0.000	0.000
61	A	96	ALA	0	-0.107	-0.065	31.628	0.273	0.273	0.000	0.000	0.000	0.000
62	A	97	ALA	0	0.001	0.012	31.269	0.216	0.216	0.000	0.000	0.000	0.000
63	A	98	HIS	1	0.854	0.911	29.017	9.913	9.913	0.000	0.000	0.000	0.000
64	A	99	ALA	0	0.084	0.041	23.740	0.021	0.021	0.000	0.000	0.000	0.000
65	A	100	GLU	-1	-0.833	-0.923	25.047	-12.369	-12.369	0.000	0.000	0.000	0.000
66	A	101	GLU	-1	-0.886	-0.953	26.041	-9.816	-9.816	0.000	0.000	0.000	0.000
67	A	102	ALA	0	0.032	0.026	26.219	0.093	0.093	0.000	0.000	0.000	0.000
68	A	103	PHE	0	0.041	0.022	19.291	-0.119	-0.119	0.000	0.000	0.000	0.000
69	A	104	PHE	0	0.012	-0.014	24.421	-0.137	-0.137	0.000	0.000	0.000	0.000
70	A	105	ASN	0	-0.062	-0.033	26.900	0.493	0.493	0.000	0.000	0.000	0.000
71	A	106	THR	0	-0.086	-0.047	26.331	0.149	0.149	0.000	0.000	0.000	0.000
72	A	107	ILE	0	-0.038	0.006	20.145	-0.192	-0.192	0.000	0.000	0.000	0.000
73	A	108	LEU	0	-0.047	-0.026	21.061	-0.484	-0.484	0.000	0.000	0.000	0.000
74	A	109	PRO	0	0.026	0.017	23.985	0.309	0.309	0.000	0.000	0.000	0.000
75	A	110	ALA	0	-0.047	-0.024	26.860	0.508	0.508	0.000	0.000	0.000	0.000
76	A	111	PHE	0	0.027	0.010	24.016	-0.495	-0.495	0.000	0.000	0.000	0.000
77	A	112	ASP	-1	-0.815	-0.889	25.873	-11.660	-11.660	0.000	0.000	0.000	0.000
78	A	113	PRO	0	-0.019	-0.039	27.592	-0.294	-0.294	0.000	0.000	0.000	0.000
79	A	114	ALA	0	-0.037	-0.002	28.437	0.018	0.018	0.000	0.000	0.000	0.000
80	A	115	LEU	0	-0.015	0.017	21.901	-0.377	-0.377	0.000	0.000	0.000	0.000
81	A	116	ARG	1	0.881	0.936	23.182	12.754	12.754	0.000	0.000	0.000	0.000
82	A	117	TYR	0	0.010	-0.023	20.656	-0.845	-0.845	0.000	0.000	0.000	0.000
83	A	118	ASN	0	-0.017	-0.024	16.180	1.550	1.550	0.000	0.000	0.000	0.000
84	A	119	VAL	0	0.018	0.015	16.866	-1.094	-1.094	0.000	0.000	0.000	0.000
85	A	120	THR	0	-0.005	-0.009	13.828	0.573	0.573	0.000	0.000	0.000	0.000
86	A	121	TRP	0	-0.010	-0.011	15.654	-0.424	-0.424	0.000	0.000	0.000	0.000
87	A	122	TYR	0	0.022	-0.002	11.477	-0.571	-0.571	0.000	0.000	0.000	0.000
88	A	123	VAL	0	0.021	0.016	16.665	0.127	0.127	0.000	0.000	0.000	0.000
89	A	124	SER	0	0.094	0.041	19.985	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	125	SER	0	-0.090	-0.046	22.027	0.336	0.336	0.000	0.000	0.000	0.000
91	A	126	SER	0	0.012	0.014	24.374	-0.183	-0.183	0.000	0.000	0.000	0.000
92	A	127	PRO	0	-0.014	-0.004	25.305	0.240	0.240	0.000	0.000	0.000	0.000
93	A	128	CYS	0	-0.041	-0.015	27.916	0.377	0.377	0.000	0.000	0.000	0.000
94	A	129	ALA	0	0.061	0.016	31.675	-0.114	-0.114	0.000	0.000	0.000	0.000
95	A	130	ALA	0	0.004	0.006	34.100	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	131	CYS	0	-0.049	-0.021	28.920	0.146	0.146	0.000	0.000	0.000	0.000
97	A	132	ALA	0	0.016	0.025	29.904	-0.222	-0.222	0.000	0.000	0.000	0.000
98	A	133	ASP	-1	-0.888	-0.956	30.926	-8.842	-8.842	0.000	0.000	0.000	0.000
99	A	134	ARG	1	0.882	0.932	31.424	9.803	9.803	0.000	0.000	0.000	0.000
100	A	135	ILE	0	0.016	0.027	26.191	-0.098	-0.098	0.000	0.000	0.000	0.000
101	A	136	ILE	0	-0.002	0.009	29.196	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	137	LYS	1	0.929	0.952	31.728	8.507	8.507	0.000	0.000	0.000	0.000
103	A	138	THR	0	0.000	-0.007	27.870	0.158	0.158	0.000	0.000	0.000	0.000
104	A	139	LEU	0	0.033	0.026	25.420	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	140	SER	0	-0.065	-0.022	29.418	0.156	0.156	0.000	0.000	0.000	0.000
106	A	141	LYS	1	0.936	0.964	32.684	8.931	8.931	0.000	0.000	0.000	0.000
107	A	142	THR	0	-0.006	0.002	28.211	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	143	LYS	1	0.927	0.955	28.479	9.133	9.133	0.000	0.000	0.000	0.000
109	A	144	ASN	0	-0.059	-0.030	26.752	0.010	0.010	0.000	0.000	0.000	0.000
110	A	145	LEU	0	0.002	0.014	22.522	-0.635	-0.635	0.000	0.000	0.000	0.000
111	A	146	ARG	1	0.886	0.958	20.073	15.051	15.051	0.000	0.000	0.000	0.000
112	A	147	LEU	0	0.037	0.012	20.348	-0.544	-0.544	0.000	0.000	0.000	0.000
113	A	148	LEU	0	-0.077	-0.033	15.680	0.626	0.626	0.000	0.000	0.000	0.000
114	A	149	ILE	0	0.012	0.005	18.799	-0.441	-0.441	0.000	0.000	0.000	0.000
115	A	150	LEU	0	0.007	0.006	14.499	0.624	0.624	0.000	0.000	0.000	0.000
116	A	151	VAL	0	-0.004	-0.006	18.285	-0.144	-0.144	0.000	0.000	0.000	0.000
117	A	152	GLY	0	0.015	0.017	20.152	-0.172	-0.172	0.000	0.000	0.000	0.000
118	A	153	ARG	1	0.906	0.957	21.001	11.819	11.819	0.000	0.000	0.000	0.000
119	A	154	LEU	0	0.048	0.020	24.582	-0.154	-0.154	0.000	0.000	0.000	0.000
120	A	155	PHE	0	-0.047	-0.035	27.522	0.027	0.027	0.000	0.000	0.000	0.000
121	A	156	MET	0	-0.004	0.007	30.120	0.131	0.131	0.000	0.000	0.000	0.000
122	A	157	TRP	0	0.012	0.002	31.189	0.008	0.008	0.000	0.000	0.000	0.000
123	A	158	GLU	-1	-0.825	-0.916	33.169	-9.174	-9.174	0.000	0.000	0.000	0.000
124	A	159	GLU	-1	-0.897	-0.941	36.455	-7.814	-7.814	0.000	0.000	0.000	0.000
125	A	160	PRO	0	0.016	0.002	37.204	-0.231	-0.231	0.000	0.000	0.000	0.000
126	A	161	GLU	-1	-0.890	-0.956	38.687	-7.885	-7.885	0.000	0.000	0.000	0.000
127	A	162	ILE	0	-0.029	-0.017	32.367	-0.170	-0.170	0.000	0.000	0.000	0.000
128	A	163	GLN	0	-0.017	-0.022	33.922	-0.149	-0.149	0.000	0.000	0.000	0.000
129	A	164	ALA	0	-0.045	-0.017	35.217	-0.087	-0.087	0.000	0.000	0.000	0.000
130	A	165	ALA	0	-0.028	-0.016	33.820	-0.091	-0.091	0.000	0.000	0.000	0.000
131	A	166	LEU	0	0.033	-0.004	28.579	-0.286	-0.286	0.000	0.000	0.000	0.000
132	A	167	LYS	1	0.932	0.995	30.783	8.361	8.361	0.000	0.000	0.000	0.000
133	A	168	LYS	1	1.029	1.012	32.688	8.178	8.178	0.000	0.000	0.000	0.000
134	A	169	LEU	0	-0.026	-0.012	26.893	-0.132	-0.132	0.000	0.000	0.000	0.000
135	A	170	LYS	1	0.870	0.933	28.356	9.741	9.741	0.000	0.000	0.000	0.000
136	A	171	GLU	-1	-0.971	-0.993	29.395	-8.991	-8.991	0.000	0.000	0.000	0.000
137	A	172	ALA	0	-0.064	-0.027	30.503	0.056	0.056	0.000	0.000	0.000	0.000
138	A	173	GLY	0	-0.006	0.001	28.094	-0.191	-0.191	0.000	0.000	0.000	0.000
139	A	174	CYS	0	-0.054	-0.008	24.580	-0.786	-0.786	0.000	0.000	0.000	0.000
140	A	175	LYS	1	0.891	0.949	18.874	15.926	15.926	0.000	0.000	0.000	0.000
141	A	176	LEU	0	0.071	0.042	21.557	-0.705	-0.705	0.000	0.000	0.000	0.000
142	A	177	ARG	1	0.843	0.906	19.633	13.592	13.592	0.000	0.000	0.000	0.000
143	A	178	ILE	0	0.035	0.031	20.710	-0.203	-0.203	0.000	0.000	0.000	0.000
144	A	179	MET	0	-0.073	-0.016	15.815	-1.042	-1.042	0.000	0.000	0.000	0.000
145	A	180	LYS	1	0.934	0.983	15.347	17.575	17.575	0.000	0.000	0.000	0.000
146	A	181	PRO	0	0.027	-0.005	15.347	-1.074	-1.074	0.000	0.000	0.000	0.000
147	A	182	GLN	0	0.080	0.026	11.109	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	183	ASP	-1	-0.857	-0.922	10.453	-24.561	-24.561	0.000	0.000	0.000	0.000
149	A	184	PHE	0	0.003	-0.004	11.676	-1.173	-1.173	0.000	0.000	0.000	0.000
150	A	185	GLU	-1	-0.902	-0.934	8.269	-29.880	-29.880	0.000	0.000	0.000	0.000
151	A	186	TYR	0	-0.028	-0.016	5.263	-4.445	-4.445	0.000	0.000	0.000	0.000
152	A	187	VAL	0	0.002	-0.019	7.826	-3.151	-3.151	0.000	0.000	0.000	0.000
153	A	188	TRP	0	0.033	0.006	9.957	-0.089	-0.089	0.000	0.000	0.000	0.000
154	A	189	GLN	0	-0.004	0.003	5.130	-0.179	-0.179	0.000	0.000	0.000	0.000
156	A	191	PHE	0	-0.025	-0.008	7.146	0.784	0.784	0.000	0.000	0.000	0.000
157	A	192	VAL	0	0.023	0.029	10.852	1.748	1.748	0.000	0.000	0.000	0.000
158	A	193	GLU	-1	-0.978	-0.999	10.081	-23.074	-23.074	0.000	0.000	0.000	0.000
159	A	194	GLN	0	0.008	0.025	9.107	1.909	1.909	0.000	0.000	0.000	0.000
160	A	195	GLU	-1	-0.897	-0.942	9.600	-20.654	-20.654	0.000	0.000	0.000	0.000
161	A	196	GLU	-1	-0.891	-0.947	10.602	-20.694	-20.694	0.000	0.000	0.000	0.000
162	A	197	GLY	0	-0.025	-0.021	8.455	-1.394	-1.394	0.000	0.000	0.000	0.000
163	A	198	GLU	-1	-0.904	-0.956	9.285	-21.506	-21.506	0.000	0.000	0.000	0.000
164	A	199	SER	0	-0.049	-0.041	12.047	0.665	0.665	0.000	0.000	0.000	0.000
165	A	200	LYS	1	0.814	0.927	5.211	35.201	35.201	0.000	0.000	0.000	0.000
166	A	201	ALA	0	0.030	0.037	7.872	-3.346	-3.346	0.000	0.000	0.000	0.000
167	A	202	PHE	0	-0.021	-0.024	9.852	1.241	1.241	0.000	0.000	0.000	0.000
168	A	203	GLN	0	-0.027	-0.020	11.528	1.459	1.459	0.000	0.000	0.000	0.000
169	A	204	PRO	0	-0.041	-0.020	15.092	0.348	0.348	0.000	0.000	0.000	0.000
170	A	205	TRP	0	0.001	-0.010	16.632	0.257	0.257	0.000	0.000	0.000	0.000
171	A	206	GLU	-1	-0.907	-0.970	20.943	-12.565	-12.565	0.000	0.000	0.000	0.000
172	A	207	ASP	-1	-0.839	-0.901	24.317	-12.056	-12.056	0.000	0.000	0.000	0.000
173	A	208	ILE	0	-0.084	-0.030	16.671	-0.200	-0.200	0.000	0.000	0.000	0.000
174	A	209	GLN	0	0.013	-0.001	19.410	-0.399	-0.399	0.000	0.000	0.000	0.000
175	A	210	GLU	-1	-0.834	-0.929	22.011	-12.583	-12.583	0.000	0.000	0.000	0.000
176	A	211	ASN	0	-0.068	-0.040	23.568	0.698	0.698	0.000	0.000	0.000	0.000
177	A	212	PHE	0	-0.018	-0.012	20.565	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	213	LEU	0	0.007	0.000	22.677	0.286	0.286	0.000	0.000	0.000	0.000
179	A	214	TYR	0	0.021	0.022	25.146	0.473	0.473	0.000	0.000	0.000	0.000
180	A	215	TYR	0	0.037	-0.006	24.999	0.262	0.262	0.000	0.000	0.000	0.000
181	A	216	GLU	-1	-0.943	-0.983	22.174	-13.862	-13.862	0.000	0.000	0.000	0.000
182	A	217	GLU	-1	-0.843	-0.905	25.528	-9.556	-9.556	0.000	0.000	0.000	0.000
183	A	218	LYS	1	0.858	0.914	29.253	9.622	9.622	0.000	0.000	0.000	0.000
184	A	219	LEU	0	-0.067	-0.032	24.397	0.124	0.124	0.000	0.000	0.000	0.000
185	A	220	ALA	0	-0.058	-0.029	28.416	0.028	0.028	0.000	0.000	0.000	0.000
186	A	221	ASP	-1	-0.889	-0.943	29.739	-9.196	-9.196	0.000	0.000	0.000	0.000
187	A	222	ILE	0	-0.055	-0.003	30.847	0.266	0.266	0.000	0.000	0.000	0.000
188	A	223	LEU	0	-0.043	-0.038	27.702	0.107	0.107	0.000	0.000	0.000	0.000
189	A	224	LYS	0	0.012	0.034	29.885	1.057	1.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:SER)