FMO DATABASE

FMODB ID: QL4JY

Calculation Name: 3F5D-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3F5D

Chain ID: A

ChEMBL ID:

UniProt ID: P96658

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	193
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2207711.937141
FMO2-HF: Nuclear repulsion	2130734.87284
FMO2-HF: Total energy	-76977.064301
FMO2-MP2: Total energy	-77201.97866

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-154.745	-145.115	5.746	-5.617	-9.757	-0.064

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.824 / 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	5	LYS	1	0.972	0.988	3.002	37.376	40.182	0.241	-1.268	-1.780	-0.006
4	A	6	ALA	0	0.053	0.025	5.133	2.180	2.226	-0.001	-0.004	-0.041	0.000
28	A	30	GLU	-1	-0.868	-0.930	4.352	-43.293	-43.028	-0.001	-0.032	-0.232	0.000
29	A	31	ASP	-1	-0.876	-0.927	2.504	-59.494	-57.311	1.593	-1.471	-2.304	-0.016
30	A	32	TRP	0	-0.014	-0.034	2.841	-12.944	-10.692	1.556	-1.695	-2.112	-0.020
31	A	33	SER	0	0.032	0.031	2.553	-4.266	-2.218	2.346	-1.166	-3.227	-0.022
32	A	34	VAL	0	-0.038	-0.020	3.612	1.241	1.271	0.012	0.019	-0.061	0.000
5	A	7	LEU	0	-0.027	-0.015	8.599	0.083	0.083	0.000	0.000	0.000	0.000
6	A	8	PHE	0	0.024	0.000	10.904	1.130	1.130	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.043	-0.023	14.207	0.371	0.371	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.028	0.019	17.280	0.516	0.516	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.003	0.013	19.774	0.077	0.077	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.738	-0.868	23.302	-10.587	-10.587	0.000	0.000	0.000	0.000
11	A	13	GLN	0	-0.046	0.001	25.897	0.201	0.201	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.039	-0.019	20.236	0.028	0.028	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.047	0.011	24.046	0.242	0.242	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.808	-0.881	22.344	-11.834	-11.834	0.000	0.000	0.000	0.000
15	A	17	TRP	0	-0.019	-0.023	21.439	-0.555	-0.555	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.800	-0.920	21.607	-12.247	-12.247	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.022	0.007	17.368	-0.388	-0.388	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.015	0.009	15.956	-1.109	-1.109	0.000	0.000	0.000	0.000
19	A	21	TYR	0	0.044	0.027	15.865	-0.696	-0.696	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.029	0.025	12.744	-0.729	-0.729	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.008	-0.008	11.527	-1.625	-1.625	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.020	-0.033	10.776	-1.492	-1.492	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.000	0.013	11.774	-0.856	-0.856	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.023	-0.013	7.834	-1.422	-1.422	0.000	0.000	0.000	0.000
25	A	27	ASN	0	0.035	0.003	6.376	-4.870	-4.870	0.000	0.000	0.000	0.000
26	A	28	GLN	0	-0.041	-0.020	7.243	0.235	0.235	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.776	0.886	5.979	30.312	30.312	0.000	0.000	0.000	0.000
33	A	35	HIS	0	-0.013	-0.006	5.686	-3.045	-3.045	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.016	-0.025	9.739	0.919	0.919	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.018	-0.017	13.386	-0.260	-0.260	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.020	-0.014	15.594	0.705	0.705	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.063	-0.037	19.387	-0.134	-0.134	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.874	-0.927	22.241	-11.067	-11.067	0.000	0.000	0.000	0.000
39	A	41	PRO	0	-0.006	-0.019	20.132	-0.522	-0.522	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.019	-0.022	20.133	-0.378	-0.378	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.011	0.016	20.511	0.364	0.364	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.045	-0.037	22.867	-0.250	-0.250	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.067	-0.049	23.290	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	46	ILE	0	0.021	0.007	25.030	0.352	0.352	0.000	0.000	0.000	0.000
45	A	47	GLY	0	-0.036	-0.018	26.860	0.377	0.377	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.022	-0.007	27.854	0.157	0.157	0.000	0.000	0.000	0.000
47	A	49	PHE	0	-0.038	-0.024	22.387	0.029	0.029	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.912	0.952	23.583	10.273	10.273	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.021	0.027	17.255	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.014	0.001	17.702	0.515	0.515	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.054	-0.024	15.974	-0.721	-0.721	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.849	-0.888	11.208	-20.379	-20.379	0.000	0.000	0.000	0.000
53	A	55	TYR	0	-0.019	-0.022	7.809	-0.274	-0.274	0.000	0.000	0.000	0.000
54	A	56	ILE	0	0.024	0.021	14.713	0.414	0.414	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.021	-0.018	17.556	-0.408	-0.408	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.108	-0.062	18.531	0.890	0.890	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.056	-0.025	16.809	0.368	0.368	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.824	-0.896	13.308	-17.582	-17.582	0.000	0.000	0.000	0.000
59	A	61	PRO	0	-0.048	-0.014	8.982	0.200	0.200	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.050	0.015	11.553	-0.095	-0.095	0.000	0.000	0.000	0.000
61	A	63	ASN	0	-0.072	-0.041	10.673	-0.377	-0.377	0.000	0.000	0.000	0.000
62	A	64	PHE	0	-0.008	-0.005	7.834	-1.591	-1.591	0.000	0.000	0.000	0.000
63	A	65	ASN	0	-0.002	-0.006	6.209	-2.472	-2.472	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.049	0.038	9.141	1.085	1.085	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.032	-0.002	11.147	-0.527	-0.527	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.008	0.005	13.172	0.843	0.843	0.000	0.000	0.000	0.000
67	A	69	MET	0	-0.047	-0.019	15.809	0.245	0.245	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.021	0.008	17.872	0.283	0.283	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.017	0.020	20.685	0.270	0.270	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.047	0.011	23.987	-0.285	-0.285	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.893	-0.944	26.676	-9.553	-9.553	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.063	-0.048	27.076	0.380	0.380	0.000	0.000	0.000	0.000
73	A	75	TRP	0	-0.011	-0.028	21.647	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.058	-0.023	28.266	0.072	0.072	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.012	-0.008	27.834	0.256	0.256	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.890	-0.949	29.257	-9.283	-9.283	0.000	0.000	0.000	0.000
77	A	79	ASN	0	0.045	0.029	26.773	-0.181	-0.181	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.978	0.980	25.958	10.936	10.936	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.901	0.939	23.378	11.439	11.439	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.086	0.053	21.828	-0.494	-0.494	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.019	0.010	22.564	-0.449	-0.449	0.000	0.000	0.000	0.000
82	A	84	HIS	0	-0.029	-0.013	21.411	0.277	0.277	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.029	0.036	14.521	-0.233	-0.233	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.061	0.029	18.908	-0.603	-0.603	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.951	0.980	20.349	10.676	10.676	0.000	0.000	0.000	0.000
86	A	88	THR	0	0.009	-0.024	18.621	0.016	0.016	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.029	-0.011	16.570	-0.604	-0.604	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.060	0.013	17.821	-0.461	-0.461	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.061	-0.026	20.695	-0.264	-0.264	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.828	0.917	14.853	18.838	18.838	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.028	-0.007	17.021	-0.515	-0.515	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.004	0.016	12.971	-0.531	-0.531	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.023	0.008	13.014	1.247	1.247	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.003	0.003	14.590	-0.732	-0.732	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.015	0.016	17.201	0.616	0.616	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.033	-0.016	18.726	-0.123	-0.123	0.000	0.000	0.000	0.000
97	A	99	ILE	0	-0.020	0.003	21.026	0.358	0.358	0.000	0.000	0.000	0.000
98	A	100	CYS	0	0.021	0.022	23.548	0.250	0.250	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.024	0.005	26.806	0.039	0.039	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.019	0.005	22.645	0.140	0.140	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.020	-0.020	24.708	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.772	-0.881	26.470	-9.726	-9.726	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.001	-0.002	25.117	0.203	0.203	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.013	-0.010	22.843	0.130	0.130	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.030	0.025	26.954	0.164	0.164	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.903	0.955	30.635	9.239	9.239	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.074	-0.063	27.916	0.393	0.393	0.000	0.000	0.000	0.000
108	A	110	GLY	0	-0.007	0.005	29.540	-0.112	-0.112	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.079	-0.037	23.981	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	112	LEU	0	0.001	0.010	26.330	-0.319	-0.319	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.028	-0.012	28.487	0.159	0.159	0.000	0.000	0.000	0.000
112	A	114	ASN	0	0.008	-0.008	28.296	0.542	0.542	0.000	0.000	0.000	0.000
113	A	115	HIS	0	-0.023	-0.007	23.190	-0.216	-0.216	0.000	0.000	0.000	0.000
114	A	116	SER	0	0.014	0.009	28.293	0.460	0.460	0.000	0.000	0.000	0.000
115	A	117	HIS	0	-0.008	-0.001	27.627	-0.204	-0.204	0.000	0.000	0.000	0.000
116	A	118	THR	0	0.019	-0.001	27.439	0.425	0.425	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.035	-0.007	28.655	-0.314	-0.314	0.000	0.000	0.000	0.000
118	A	120	ASN	0	0.002	0.002	29.426	0.029	0.029	0.000	0.000	0.000	0.000
119	A	121	PHE	0	0.046	0.010	31.844	0.204	0.204	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.052	0.042	35.329	0.057	0.057	0.000	0.000	0.000	0.000
121	A	123	TYR	0	0.002	-0.014	36.225	0.115	0.115	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.044	-0.011	33.828	0.205	0.205	0.000	0.000	0.000	0.000
123	A	125	TRP	0	-0.034	-0.059	30.304	0.019	0.019	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.864	0.923	36.371	7.225	7.225	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.839	-0.885	39.846	-7.206	-7.206	0.000	0.000	0.000	0.000
126	A	128	TYR	0	-0.030	-0.008	32.884	-0.075	-0.075	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.980	0.983	37.285	7.878	7.878	0.000	0.000	0.000	0.000
128	A	130	GLN	0	-0.073	-0.034	31.986	0.031	0.031	0.000	0.000	0.000	0.000
129	A	131	TYR	0	0.017	0.012	32.310	-0.120	-0.120	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.824	0.886	34.489	8.530	8.530	0.000	0.000	0.000	0.000
131	A	133	PRO	0	-0.013	0.016	33.101	-0.105	-0.105	0.000	0.000	0.000	0.000
132	A	134	ILE	0	0.000	0.004	31.883	0.265	0.265	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.065	-0.016	32.079	0.024	0.024	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.013	-0.022	34.184	0.066	0.066	0.000	0.000	0.000	0.000
135	A	137	PHE	0	0.023	0.027	32.140	-0.287	-0.287	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.019	-0.009	31.525	0.302	0.302	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.915	-0.950	32.404	-8.470	-8.470	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.897	0.941	30.335	9.548	9.548	0.000	0.000	0.000	0.000
139	A	141	GLN	0	0.004	0.013	27.879	0.157	0.157	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.005	-0.006	23.979	-0.211	-0.211	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.024	-0.012	25.362	0.328	0.328	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.940	0.988	18.459	15.816	15.816	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.761	-0.867	23.644	-11.413	-11.413	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.848	0.906	22.203	11.781	11.781	0.000	0.000	0.000	0.000
145	A	147	ASN	0	0.001	0.006	16.657	-0.348	-0.348	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.002	0.009	18.932	-0.422	-0.422	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.018	0.000	19.043	0.482	0.482	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.038	-0.015	21.418	0.174	0.174	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.064	0.018	23.842	0.087	0.087	0.000	0.000	0.000	0.000
150	A	152	ASN	0	0.031	0.046	25.586	0.009	0.009	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.079	0.020	26.421	-0.311	-0.311	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.049	-0.032	27.219	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.008	0.016	26.084	0.026	0.026	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.047	0.026	21.610	-0.455	-0.455	0.000	0.000	0.000	0.000
155	A	157	ILE	0	0.000	0.009	20.719	-0.786	-0.786	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.785	-0.891	21.440	-11.896	-11.896	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.014	-0.004	18.709	-0.405	-0.405	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.007	-0.025	15.936	-0.859	-0.859	0.000	0.000	0.000	0.000
159	A	161	ASN	0	-0.001	-0.009	17.173	-0.882	-0.882	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.004	-0.003	18.546	-0.566	-0.566	0.000	0.000	0.000	0.000
161	A	163	ILE	0	-0.007	-0.010	13.897	-0.493	-0.493	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.026	-0.018	12.749	-1.289	-1.289	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.871	-0.936	14.845	-15.254	-15.254	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.132	-0.046	15.604	0.209	0.209	0.000	0.000	0.000	0.000
165	A	167	ILE	0	-0.094	-0.046	10.206	-0.462	-0.462	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.930	-0.953	11.443	-22.230	-22.230	0.000	0.000	0.000	0.000
167	A	169	PHE	0	-0.026	-0.008	8.620	-1.437	-1.437	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.827	-0.910	11.482	-22.245	-22.245	0.000	0.000	0.000	0.000
169	A	171	THR	0	-0.016	-0.023	14.359	0.390	0.390	0.000	0.000	0.000	0.000
170	A	172	PRO	0	0.070	0.025	18.047	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.888	-0.928	20.940	-13.999	-13.999	0.000	0.000	0.000	0.000
172	A	174	ASN	0	-0.078	-0.042	17.096	0.850	0.850	0.000	0.000	0.000	0.000
173	A	175	ILE	0	0.019	0.004	15.853	0.074	0.074	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.859	-0.906	18.673	-11.376	-11.376	0.000	0.000	0.000	0.000
175	A	177	LYS	1	0.929	0.974	21.078	13.355	13.355	0.000	0.000	0.000	0.000
176	A	178	MET	0	0.007	0.005	13.779	0.101	0.101	0.000	0.000	0.000	0.000
177	A	179	MET	0	-0.040	-0.020	17.668	0.341	0.341	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.009	-0.006	21.657	0.538	0.538	0.000	0.000	0.000	0.000
179	A	181	MET	0	0.009	0.010	21.866	0.653	0.653	0.000	0.000	0.000	0.000
180	A	182	ASN	0	-0.032	-0.023	18.441	0.427	0.427	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.830	0.915	22.927	11.586	11.586	0.000	0.000	0.000	0.000
182	A	184	TYR	0	-0.043	-0.026	26.288	0.324	0.324	0.000	0.000	0.000	0.000
183	A	185	GLY	0	0.028	0.034	26.462	0.314	0.314	0.000	0.000	0.000	0.000
184	A	186	PHE	0	0.020	-0.015	26.206	0.093	0.093	0.000	0.000	0.000	0.000
185	A	187	TYR	0	0.015	0.006	27.922	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	188	HIS	0	0.064	0.033	30.787	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	189	PHE	0	-0.046	-0.011	23.559	-0.097	-0.097	0.000	0.000	0.000	0.000
188	A	190	CYS	0	-0.012	-0.012	28.454	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.925	-0.959	30.503	-8.717	-8.717	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.810	0.916	28.256	10.824	10.824	0.000	0.000	0.000	0.000
191	A	193	TYR	0	-0.083	-0.082	26.500	-0.098	-0.098	0.000	0.000	0.000	0.000
192	A	194	GLY	0	-0.039	0.001	29.177	-0.135	-0.135	0.000	0.000	0.000	0.000
193	A	195	ASN	-1	-0.933	-0.965	25.630	-11.025	-11.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)