FMO DATABASE

FMODB ID: 5G33Z

Calculation Name: 5A8F-B-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5A8F

Chain ID: B

ChEMBL ID:

UniProt ID: C0MHL9

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1992403.377793
FMO2-HF: Nuclear repulsion	1918809.13819
FMO2-HF: Total energy	-73594.239604
FMO2-MP2: Total energy	-73807.324822

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(B:44:LEU)

Summations of interaction energy for fragment #1(B:44: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.
63.862	69.88	2.354	-2.439	-5.933	-0.011

Interaction energy analysis for fragmet #1(B:44:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.889 / q_NPA : 0.934

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	B	46	SER	0	0.021	0.004	3.103	0.085	2.661	0.003	-1.194	-1.384	-0.004
4	B	47	LEU	0	0.030	0.017	2.802	5.192	6.708	0.423	-0.515	-1.425	-0.002
5	B	48	CYS	0	-0.011	0.006	4.792	3.564	3.831	0.000	-0.054	-0.213	0.000
54	B	98	VAL	0	-0.028	-0.019	2.562	-3.056	-1.929	0.439	-0.358	-1.209	-0.004
58	B	102	PHE	0	-0.019	-0.015	2.312	-3.541	-3.111	1.490	-0.314	-1.606	-0.001
176	B	220	LEU	0	0.017	0.003	4.651	1.673	1.775	-0.001	-0.004	-0.096	0.000
6	B	49	LYS	1	0.879	0.960	6.928	36.890	36.890	0.000	0.000	0.000	0.000
7	B	50	ILE	0	0.016	0.023	8.068	2.341	2.341	0.000	0.000	0.000	0.000
8	B	51	PRO	0	-0.034	-0.015	10.517	0.031	0.031	0.000	0.000	0.000	0.000
9	B	52	THR	0	-0.029	-0.006	11.829	-0.027	-0.027	0.000	0.000	0.000	0.000
10	B	53	PHE	0	0.013	-0.006	14.296	0.190	0.190	0.000	0.000	0.000	0.000
11	B	54	LEU	0	-0.022	0.004	16.911	-0.723	-0.723	0.000	0.000	0.000	0.000
12	B	55	GLY	0	-0.004	-0.001	19.208	0.531	0.531	0.000	0.000	0.000	0.000
13	B	56	ASN	0	0.022	0.030	21.232	0.206	0.206	0.000	0.000	0.000	0.000
14	B	57	LEU	0	-0.036	-0.027	24.764	-0.051	-0.051	0.000	0.000	0.000	0.000
15	B	58	ASP	-1	-0.749	-0.859	27.761	-9.302	-9.302	0.000	0.000	0.000	0.000
16	B	59	SER	0	-0.019	-0.014	30.523	0.126	0.126	0.000	0.000	0.000	0.000
17	B	60	ASN	0	-0.066	-0.043	33.389	0.346	0.346	0.000	0.000	0.000	0.000
18	B	61	LYS	1	0.892	0.939	30.272	9.014	9.014	0.000	0.000	0.000	0.000
19	B	62	LYS	1	0.986	1.001	28.172	9.881	9.881	0.000	0.000	0.000	0.000
20	B	63	ARG	1	0.863	0.925	22.130	12.755	12.755	0.000	0.000	0.000	0.000
21	B	64	ILE	0	0.011	0.014	24.778	-0.050	-0.050	0.000	0.000	0.000	0.000
22	B	65	PRO	0	0.001	0.007	21.394	-0.150	-0.150	0.000	0.000	0.000	0.000
23	B	66	TYR	0	0.026	0.003	22.850	-0.405	-0.405	0.000	0.000	0.000	0.000
24	B	67	PHE	0	-0.001	0.007	25.901	0.077	0.077	0.000	0.000	0.000	0.000
25	B	68	SER	0	0.013	-0.016	28.749	-0.041	-0.041	0.000	0.000	0.000	0.000
26	B	69	ALA	0	-0.001	0.004	32.415	0.010	0.010	0.000	0.000	0.000	0.000
27	B	70	THR	0	0.059	0.002	34.571	0.141	0.141	0.000	0.000	0.000	0.000
28	B	71	ASN	0	0.004	0.014	38.334	-0.119	-0.119	0.000	0.000	0.000	0.000
29	B	72	SER	0	-0.050	-0.030	40.283	0.194	0.194	0.000	0.000	0.000	0.000
30	B	73	THR	0	0.032	-0.004	39.031	-0.153	-0.153	0.000	0.000	0.000	0.000
31	B	74	PRO	0	-0.019	0.001	36.954	0.161	0.161	0.000	0.000	0.000	0.000
32	B	75	ALA	0	0.012	0.008	37.956	-0.137	-0.137	0.000	0.000	0.000	0.000
33	B	76	THR	0	-0.030	-0.023	35.201	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	77	PRO	0	-0.016	0.006	30.274	0.036	0.036	0.000	0.000	0.000	0.000
35	B	78	LEU	0	-0.017	-0.013	30.599	0.060	0.060	0.000	0.000	0.000	0.000
36	B	79	VAL	0	-0.030	-0.014	25.785	-0.117	-0.117	0.000	0.000	0.000	0.000
37	B	80	THR	0	0.005	0.000	26.056	0.007	0.007	0.000	0.000	0.000	0.000
38	B	81	TYR	0	-0.042	-0.062	20.942	-0.351	-0.351	0.000	0.000	0.000	0.000
39	B	82	GLN	0	0.020	0.009	21.988	0.382	0.382	0.000	0.000	0.000	0.000
40	B	83	VAL	0	-0.023	0.002	18.971	-0.702	-0.702	0.000	0.000	0.000	0.000
41	B	84	THR	0	-0.011	-0.023	17.151	0.385	0.385	0.000	0.000	0.000	0.000
42	B	85	LEU	0	0.012	0.000	10.265	-0.058	-0.058	0.000	0.000	0.000	0.000
43	B	86	SER	0	0.009	-0.001	13.915	-0.473	-0.473	0.000	0.000	0.000	0.000
44	B	87	CYS	0	-0.058	0.016	16.291	0.927	0.927	0.000	0.000	0.000	0.000
45	B	88	SER	0	0.025	-0.006	17.783	-0.534	-0.534	0.000	0.000	0.000	0.000
46	B	90	MET	0	0.076	0.045	14.514	-0.543	-0.543	0.000	0.000	0.000	0.000
47	B	91	ALA	0	0.006	0.036	14.475	-1.438	-1.438	0.000	0.000	0.000	0.000
48	B	92	ASN	0	0.020	0.000	13.546	-1.625	-1.625	0.000	0.000	0.000	0.000
49	B	93	SER	0	0.053	0.017	12.653	-0.825	-0.825	0.000	0.000	0.000	0.000
50	B	94	MET	0	0.044	0.014	6.936	-2.101	-2.101	0.000	0.000	0.000	0.000
51	B	95	LEU	0	-0.005	0.002	7.584	-3.636	-3.636	0.000	0.000	0.000	0.000
52	B	96	ALA	0	0.033	0.009	8.057	-1.876	-1.876	0.000	0.000	0.000	0.000
53	B	97	ALA	0	-0.035	-0.008	8.232	0.082	0.082	0.000	0.000	0.000	0.000
55	B	99	ALA	0	0.033	0.008	5.455	0.126	0.126	0.000	0.000	0.000	0.000
56	B	100	ARG	1	0.892	0.944	7.593	22.939	22.939	0.000	0.000	0.000	0.000
57	B	101	ASN	0	-0.073	-0.025	4.958	3.869	3.869	0.000	0.000	0.000	0.000
59	B	103	ASN	0	0.023	0.025	7.724	2.019	2.019	0.000	0.000	0.000	0.000
60	B	104	GLN	0	0.018	0.006	10.616	0.976	0.976	0.000	0.000	0.000	0.000
61	B	105	TYR	0	0.051	0.019	10.255	-2.668	-2.668	0.000	0.000	0.000	0.000
62	B	106	ARG	1	0.866	0.916	11.509	19.738	19.738	0.000	0.000	0.000	0.000
63	B	107	GLY	0	0.018	0.029	12.240	-1.958	-1.958	0.000	0.000	0.000	0.000
64	B	108	SER	0	-0.029	-0.035	14.701	0.719	0.719	0.000	0.000	0.000	0.000
65	B	109	LEU	0	-0.042	-0.022	12.806	-1.991	-1.991	0.000	0.000	0.000	0.000
66	B	110	ASN	0	0.023	0.028	14.738	2.166	2.166	0.000	0.000	0.000	0.000
67	B	111	TYR	0	0.022	-0.003	16.140	-1.040	-1.040	0.000	0.000	0.000	0.000
68	B	112	LEU	0	-0.015	0.004	18.095	0.611	0.611	0.000	0.000	0.000	0.000
69	B	113	PHE	0	-0.001	-0.001	19.980	0.003	0.003	0.000	0.000	0.000	0.000
70	B	114	VAL	0	0.024	0.000	22.072	0.038	0.038	0.000	0.000	0.000	0.000
71	B	115	PHE	0	0.011	0.007	24.927	0.151	0.151	0.000	0.000	0.000	0.000
72	B	116	THR	0	-0.042	-0.024	27.661	-0.198	-0.198	0.000	0.000	0.000	0.000
73	B	117	GLY	0	0.036	0.019	29.907	0.240	0.240	0.000	0.000	0.000	0.000
74	B	118	SER	0	-0.001	0.002	33.622	-0.041	-0.041	0.000	0.000	0.000	0.000
75	B	119	ALA	0	0.055	0.015	35.781	-0.024	-0.024	0.000	0.000	0.000	0.000
76	B	120	MET	0	-0.044	-0.018	36.726	0.178	0.178	0.000	0.000	0.000	0.000
77	B	121	THR	0	-0.049	-0.024	36.445	0.250	0.250	0.000	0.000	0.000	0.000
78	B	122	LYS	1	0.934	0.971	37.116	7.635	7.635	0.000	0.000	0.000	0.000
79	B	123	GLY	0	0.085	0.037	37.239	0.124	0.124	0.000	0.000	0.000	0.000
80	B	124	LYS	1	0.797	0.899	34.689	8.351	8.351	0.000	0.000	0.000	0.000
81	B	125	PHE	0	0.009	0.000	30.909	0.147	0.147	0.000	0.000	0.000	0.000
82	B	126	LEU	0	0.004	0.009	31.330	-0.039	-0.039	0.000	0.000	0.000	0.000
83	B	127	ILE	0	-0.010	-0.001	25.012	-0.035	-0.035	0.000	0.000	0.000	0.000
84	B	128	SER	0	-0.007	-0.037	27.951	-0.079	-0.079	0.000	0.000	0.000	0.000
85	B	129	TYR	0	-0.021	-0.027	22.949	-0.222	-0.222	0.000	0.000	0.000	0.000
86	B	130	THR	0	0.046	0.010	25.670	0.414	0.414	0.000	0.000	0.000	0.000
87	B	131	PRO	0	0.031	0.018	25.500	-0.240	-0.240	0.000	0.000	0.000	0.000
88	B	132	PRO	0	-0.006	-0.008	24.941	0.407	0.407	0.000	0.000	0.000	0.000
89	B	133	GLY	0	-0.033	-0.015	27.699	0.120	0.120	0.000	0.000	0.000	0.000
90	B	134	ALA	0	0.025	0.009	31.064	0.280	0.280	0.000	0.000	0.000	0.000
91	B	135	GLY	0	-0.031	-0.008	31.234	0.226	0.226	0.000	0.000	0.000	0.000
92	B	136	GLU	-1	-0.854	-0.929	29.377	-10.156	-10.156	0.000	0.000	0.000	0.000
93	B	137	PRO	0	-0.022	-0.003	30.072	0.312	0.312	0.000	0.000	0.000	0.000
94	B	138	LYS	1	0.878	0.917	32.992	9.135	9.135	0.000	0.000	0.000	0.000
95	B	139	THR	0	0.034	0.015	36.199	0.110	0.110	0.000	0.000	0.000	0.000
96	B	140	LEU	0	0.063	0.026	35.039	-0.218	-0.218	0.000	0.000	0.000	0.000
97	B	141	ASP	-1	-0.870	-0.941	36.235	-7.897	-7.897	0.000	0.000	0.000	0.000
98	B	142	GLN	0	-0.003	0.010	35.113	-0.204	-0.204	0.000	0.000	0.000	0.000
99	B	143	ALA	0	0.013	0.014	31.947	-0.211	-0.211	0.000	0.000	0.000	0.000
100	B	144	MET	0	-0.050	-0.004	32.069	-0.353	-0.353	0.000	0.000	0.000	0.000
101	B	145	GLN	0	-0.031	-0.027	34.541	0.124	0.124	0.000	0.000	0.000	0.000
102	B	146	ALA	0	-0.036	0.008	29.549	-0.092	-0.092	0.000	0.000	0.000	0.000
103	B	147	THR	0	-0.020	-0.012	25.385	-0.014	-0.014	0.000	0.000	0.000	0.000
104	B	148	TYR	0	-0.017	-0.010	27.519	-0.353	-0.353	0.000	0.000	0.000	0.000
105	B	149	ALA	0	0.004	0.008	27.700	-0.011	-0.011	0.000	0.000	0.000	0.000
106	B	150	ILE	0	-0.005	-0.003	29.616	0.045	0.045	0.000	0.000	0.000	0.000
107	B	151	TRP	0	-0.026	-0.002	27.693	-0.274	-0.274	0.000	0.000	0.000	0.000
108	B	152	ASP	-1	-0.807	-0.912	30.828	-8.588	-8.588	0.000	0.000	0.000	0.000
109	B	153	LEU	0	-0.020	0.009	31.296	-0.316	-0.316	0.000	0.000	0.000	0.000
110	B	154	GLY	0	0.027	-0.006	32.996	0.331	0.331	0.000	0.000	0.000	0.000
111	B	155	LEU	0	-0.041	-0.003	31.293	-0.152	-0.152	0.000	0.000	0.000	0.000
112	B	156	ASN	0	-0.008	-0.010	28.001	0.030	0.030	0.000	0.000	0.000	0.000
113	B	157	SER	0	0.063	0.036	26.626	-0.074	-0.074	0.000	0.000	0.000	0.000
114	B	158	SER	0	-0.012	-0.014	23.393	-0.232	-0.232	0.000	0.000	0.000	0.000
115	B	159	TYR	0	0.028	0.014	24.608	0.312	0.312	0.000	0.000	0.000	0.000
116	B	160	ASN	0	-0.010	-0.009	17.998	-0.629	-0.629	0.000	0.000	0.000	0.000
117	B	161	PHE	0	0.006	-0.001	21.538	0.245	0.245	0.000	0.000	0.000	0.000
118	B	162	THR	0	-0.003	-0.006	18.261	-0.549	-0.549	0.000	0.000	0.000	0.000
119	B	163	VAL	0	0.000	0.004	18.601	0.798	0.798	0.000	0.000	0.000	0.000
120	B	164	PRO	0	0.026	0.004	18.660	-1.010	-1.010	0.000	0.000	0.000	0.000
121	B	165	PHE	0	-0.003	-0.006	16.069	-0.091	-0.091	0.000	0.000	0.000	0.000
122	B	166	ILE	0	-0.019	0.000	19.318	0.348	0.348	0.000	0.000	0.000	0.000
123	B	167	SER	0	0.038	0.020	19.953	0.348	0.348	0.000	0.000	0.000	0.000
124	B	168	PRO	0	-0.020	-0.005	22.073	0.122	0.122	0.000	0.000	0.000	0.000
125	B	169	THR	0	-0.015	-0.018	19.931	0.378	0.378	0.000	0.000	0.000	0.000
126	B	170	HIS	0	0.055	0.036	18.380	-1.090	-1.090	0.000	0.000	0.000	0.000
127	B	171	TYR	0	0.013	0.005	12.691	-0.609	-0.609	0.000	0.000	0.000	0.000
128	B	172	ARG	1	0.853	0.931	15.290	15.611	15.611	0.000	0.000	0.000	0.000
129	B	173	GLN	0	-0.015	-0.017	14.542	-1.371	-1.371	0.000	0.000	0.000	0.000
130	B	174	THR	0	-0.033	-0.023	10.382	0.341	0.341	0.000	0.000	0.000	0.000
131	B	175	SER	0	-0.020	-0.026	13.358	0.604	0.604	0.000	0.000	0.000	0.000
132	B	176	TYR	0	0.004	-0.003	16.045	0.159	0.159	0.000	0.000	0.000	0.000
133	B	177	ASN	0	0.011	0.015	19.483	-0.274	-0.274	0.000	0.000	0.000	0.000
134	B	178	THR	0	0.017	-0.002	22.494	0.200	0.200	0.000	0.000	0.000	0.000
135	B	179	PRO	0	0.017	0.022	23.231	-0.335	-0.335	0.000	0.000	0.000	0.000
136	B	180	THR	0	0.042	0.033	22.331	0.309	0.309	0.000	0.000	0.000	0.000
137	B	181	ILE	0	0.074	0.035	23.331	-0.457	-0.457	0.000	0.000	0.000	0.000
138	B	182	THR	0	-0.001	0.004	20.536	-0.083	-0.083	0.000	0.000	0.000	0.000
139	B	183	SER	0	-0.012	-0.028	18.633	-0.833	-0.833	0.000	0.000	0.000	0.000
140	B	184	VAL	0	0.005	0.017	19.044	-0.559	-0.559	0.000	0.000	0.000	0.000
141	B	185	ASP	-1	-0.876	-0.944	19.888	-13.916	-13.916	0.000	0.000	0.000	0.000
142	B	186	GLY	0	0.034	0.041	21.925	0.167	0.167	0.000	0.000	0.000	0.000
143	B	187	TRP	0	-0.007	-0.024	23.408	-0.396	-0.396	0.000	0.000	0.000	0.000
144	B	188	LEU	0	-0.010	0.017	21.432	0.151	0.151	0.000	0.000	0.000	0.000
145	B	189	THR	0	-0.033	-0.007	24.293	0.182	0.182	0.000	0.000	0.000	0.000
146	B	190	VAL	0	0.010	0.008	26.409	-0.100	-0.100	0.000	0.000	0.000	0.000
147	B	191	TRP	0	0.032	0.011	29.048	0.365	0.365	0.000	0.000	0.000	0.000
148	B	192	GLN	0	0.007	-0.002	32.855	-0.255	-0.255	0.000	0.000	0.000	0.000
149	B	193	LEU	0	-0.007	0.004	35.314	0.223	0.223	0.000	0.000	0.000	0.000
150	B	194	THR	0	-0.010	-0.016	37.054	0.275	0.275	0.000	0.000	0.000	0.000
151	B	195	PRO	0	0.013	0.024	38.045	-0.237	-0.237	0.000	0.000	0.000	0.000
152	B	196	LEU	0	-0.055	-0.020	34.366	-0.043	-0.043	0.000	0.000	0.000	0.000
153	B	197	THR	0	-0.003	-0.011	38.760	0.227	0.227	0.000	0.000	0.000	0.000
154	B	198	TYR	0	0.001	-0.020	40.433	-0.233	-0.233	0.000	0.000	0.000	0.000
155	B	199	PRO	0	-0.009	0.014	42.742	0.171	0.171	0.000	0.000	0.000	0.000
156	B	200	LEU	0	0.040	0.004	44.960	-0.093	-0.093	0.000	0.000	0.000	0.000
157	B	201	GLY	0	-0.001	-0.010	45.692	-0.041	-0.041	0.000	0.000	0.000	0.000
158	B	202	VAL	0	-0.041	-0.004	39.687	-0.153	-0.153	0.000	0.000	0.000	0.000
159	B	203	PRO	0	-0.011	-0.012	38.611	0.121	0.121	0.000	0.000	0.000	0.000
160	B	204	ASN	0	0.054	0.031	39.765	-0.057	-0.057	0.000	0.000	0.000	0.000
161	B	205	ASP	-1	-0.923	-0.924	35.955	-8.462	-8.462	0.000	0.000	0.000	0.000
162	B	206	SER	0	-0.013	-0.014	33.604	-0.046	-0.046	0.000	0.000	0.000	0.000
163	B	207	HIS	0	0.033	0.026	29.442	-0.206	-0.206	0.000	0.000	0.000	0.000
164	B	208	ILE	0	-0.016	-0.005	26.071	-0.087	-0.087	0.000	0.000	0.000	0.000
165	B	209	LEU	0	0.010	0.008	22.765	-0.229	-0.229	0.000	0.000	0.000	0.000
166	B	210	THR	0	0.006	0.010	21.891	0.147	0.147	0.000	0.000	0.000	0.000
167	B	211	LEU	0	-0.025	-0.011	16.607	-0.337	-0.337	0.000	0.000	0.000	0.000
168	B	212	VAL	0	0.002	0.000	13.816	0.425	0.425	0.000	0.000	0.000	0.000
169	B	213	SER	0	-0.019	0.001	11.586	-1.073	-1.073	0.000	0.000	0.000	0.000
170	B	214	GLY	0	0.015	-0.005	10.280	1.433	1.433	0.000	0.000	0.000	0.000
171	B	215	GLY	0	0.019	-0.004	11.232	0.321	0.321	0.000	0.000	0.000	0.000
172	B	216	ASP	-1	-0.928	-0.969	11.947	-24.005	-24.005	0.000	0.000	0.000	0.000
173	B	217	ASP	-1	-0.789	-0.885	11.870	-21.955	-21.955	0.000	0.000	0.000	0.000
174	B	218	PHE	0	-0.071	-0.013	7.123	-0.790	-0.790	0.000	0.000	0.000	0.000
175	B	219	THR	0	-0.044	-0.040	7.939	-3.206	-3.206	0.000	0.000	0.000	0.000
177	B	221	ARG	1	0.861	0.925	7.080	18.438	18.438	0.000	0.000	0.000	0.000
178	B	222	MET	0	0.001	-0.001	8.565	1.497	1.497	0.000	0.000	0.000	0.000
179	B	223	PRO	0	0.033	0.022	5.290	0.209	0.209	0.000	0.000	0.000	0.000
180	B	224	VAL	0	-0.011	0.002	7.411	2.404	2.404	0.000	0.000	0.000	0.000
181	B	225	THR	0	-0.031	-0.018	8.731	-1.217	-1.217	0.000	0.000	0.000	0.000
182	B	226	PHE	0	0.019	0.009	10.916	1.046	1.046	0.000	0.000	0.000	0.000
183	B	227	THR	0	0.011	-0.002	12.559	0.429	0.429	0.000	0.000	0.000	0.000
184	B	228	LYS	1	0.947	0.974	15.598	15.611	15.611	0.000	0.000	0.000	0.000
185	B	229	TYR	0	0.001	0.005	14.527	0.193	0.193	0.000	0.000	0.000	0.000
186	B	230	VAL	0	0.028	0.014	19.036	-0.375	-0.375	0.000	0.000	0.000	0.000
187	B	231	PRO	0	-0.049	-0.031	17.523	0.091	0.091	0.000	0.000	0.000	0.000
188	B	232	GLN	-1	-0.940	-0.952	19.933	-12.014	-12.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:44:LEU)