FMO DATABASE

FMODB ID: VN8L1

Calculation Name: 2OQO-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate | 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid

Ligand 3-letter code: CPS | EPE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OQO

Chain ID: A

ChEMBL ID:

UniProt ID: O66874

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	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2120686.262074
FMO2-HF: Nuclear repulsion	2047063.731146
FMO2-HF: Total energy	-73622.530928
FMO2-MP2: Total energy	-73843.079453

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:57:THR)

Summations of interaction energy for fragment #1(A:57:THR)

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.
98.904	100.13	-0.018	-0.466	-0.741	-0.001

Interaction energy analysis for fragmet #1(A:57:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.890 / q_NPA : 0.931

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	59	GLY	0	0.012	0.009	3.871	2.230	3.377	-0.017	-0.462	-0.668	-0.001
7	A	63	ARG	1	0.909	0.980	4.427	32.852	32.931	-0.001	-0.004	-0.073	0.000
4	A	60	ILE	0	0.000	0.001	5.322	-3.646	-3.646	0.000	0.000	0.000	0.000
5	A	61	GLN	0	-0.005	-0.013	7.016	0.990	0.990	0.000	0.000	0.000	0.000
6	A	62	LYS	1	0.946	0.976	6.095	38.682	38.682	0.000	0.000	0.000	0.000
8	A	64	PHE	0	0.027	0.003	5.506	-2.833	-2.833	0.000	0.000	0.000	0.000
9	A	65	TYR	0	-0.041	-0.036	8.539	1.025	1.025	0.000	0.000	0.000	0.000
10	A	66	VAL	0	-0.048	-0.021	11.506	-0.062	-0.062	0.000	0.000	0.000	0.000
11	A	67	SER	0	-0.010	-0.024	14.967	0.016	0.016	0.000	0.000	0.000	0.000
12	A	68	ILE	0	0.000	-0.023	18.243	0.233	0.233	0.000	0.000	0.000	0.000
13	A	69	ASP	-1	-0.860	-0.905	21.344	-14.319	-14.319	0.000	0.000	0.000	0.000
14	A	70	LYS	1	0.906	0.967	16.605	17.881	17.881	0.000	0.000	0.000	0.000
15	A	71	ILE	0	-0.049	-0.019	18.179	-0.471	-0.471	0.000	0.000	0.000	0.000
16	A	72	PRO	0	0.038	0.022	21.188	0.543	0.543	0.000	0.000	0.000	0.000
17	A	73	GLU	-1	-0.880	-0.944	24.522	-10.481	-10.481	0.000	0.000	0.000	0.000
18	A	74	HIS	0	0.050	0.024	27.302	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	75	VAL	0	0.002	0.000	20.955	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	76	ILE	0	-0.008	-0.010	23.661	0.009	0.009	0.000	0.000	0.000	0.000
21	A	77	ASN	0	0.034	0.006	25.393	0.061	0.061	0.000	0.000	0.000	0.000
22	A	78	ALA	0	0.063	0.040	26.221	0.319	0.319	0.000	0.000	0.000	0.000
23	A	79	PHE	0	-0.022	-0.020	20.642	0.090	0.090	0.000	0.000	0.000	0.000
24	A	80	VAL	0	-0.022	-0.002	26.197	0.214	0.214	0.000	0.000	0.000	0.000
25	A	81	ALA	0	0.029	0.015	29.000	0.279	0.279	0.000	0.000	0.000	0.000
26	A	82	THR	0	-0.077	-0.034	28.383	0.481	0.481	0.000	0.000	0.000	0.000
27	A	83	GLU	-1	-0.972	-1.001	25.829	-11.310	-11.310	0.000	0.000	0.000	0.000
28	A	84	ASP	-1	-0.806	-0.907	29.181	-10.109	-10.109	0.000	0.000	0.000	0.000
29	A	85	ARG	1	0.925	0.968	30.894	8.511	8.511	0.000	0.000	0.000	0.000
30	A	86	ASN	0	-0.015	-0.012	33.495	0.166	0.166	0.000	0.000	0.000	0.000
31	A	87	PHE	0	-0.025	-0.004	26.534	0.033	0.033	0.000	0.000	0.000	0.000
32	A	88	TRP	0	0.031	-0.006	27.273	-0.185	-0.185	0.000	0.000	0.000	0.000
33	A	89	HIS	0	0.001	0.002	32.569	0.075	0.075	0.000	0.000	0.000	0.000
34	A	90	HIS	0	-0.094	-0.026	30.303	0.339	0.339	0.000	0.000	0.000	0.000
35	A	91	PHE	0	0.048	0.015	33.970	-0.153	-0.153	0.000	0.000	0.000	0.000
36	A	92	GLY	0	0.044	0.020	30.597	-0.067	-0.067	0.000	0.000	0.000	0.000
37	A	93	ILE	0	-0.047	-0.023	31.229	-0.225	-0.225	0.000	0.000	0.000	0.000
38	A	94	ASP	-1	-0.718	-0.860	34.008	-8.376	-8.376	0.000	0.000	0.000	0.000
39	A	95	PRO	0	0.003	-0.012	36.323	0.029	0.029	0.000	0.000	0.000	0.000
40	A	96	VAL	0	0.054	0.037	39.642	0.154	0.154	0.000	0.000	0.000	0.000
41	A	97	ALA	0	-0.051	-0.024	36.010	0.090	0.090	0.000	0.000	0.000	0.000
42	A	98	ILE	0	-0.019	-0.012	35.932	0.034	0.034	0.000	0.000	0.000	0.000
43	A	99	VAL	0	-0.001	0.000	38.723	0.088	0.088	0.000	0.000	0.000	0.000
44	A	100	ARG	1	0.982	0.991	36.325	8.448	8.448	0.000	0.000	0.000	0.000
45	A	101	ALA	0	-0.005	-0.009	37.631	0.052	0.052	0.000	0.000	0.000	0.000
46	A	102	ALA	0	-0.070	-0.026	39.670	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	103	ILE	0	-0.015	-0.006	42.607	0.059	0.059	0.000	0.000	0.000	0.000
48	A	104	VAL	0	0.014	0.013	43.239	0.125	0.125	0.000	0.000	0.000	0.000
49	A	105	ASN	0	-0.070	-0.050	40.556	-0.102	-0.102	0.000	0.000	0.000	0.000
50	A	106	TYR	0	0.078	0.045	42.574	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	107	ARG	1	0.986	0.979	40.187	7.617	7.617	0.000	0.000	0.000	0.000
52	A	108	ALA	0	0.040	0.025	40.108	0.019	0.019	0.000	0.000	0.000	0.000
53	A	109	GLY	0	0.020	0.016	37.718	-0.158	-0.158	0.000	0.000	0.000	0.000
54	A	110	ARG	1	0.874	0.908	38.712	7.795	7.795	0.000	0.000	0.000	0.000
55	A	111	ILE	0	-0.014	0.045	35.096	0.060	0.060	0.000	0.000	0.000	0.000
56	A	112	VAL	0	0.017	0.004	37.163	-0.251	-0.251	0.000	0.000	0.000	0.000
57	A	113	GLN	0	-0.046	-0.027	36.327	0.008	0.008	0.000	0.000	0.000	0.000
58	A	114	GLY	0	0.017	0.015	32.903	-0.196	-0.196	0.000	0.000	0.000	0.000
59	A	115	GLY	0	0.003	-0.013	33.333	0.222	0.222	0.000	0.000	0.000	0.000
60	A	116	SER	0	-0.099	-0.034	29.648	0.084	0.084	0.000	0.000	0.000	0.000
61	A	117	THR	0	0.029	0.008	29.737	-0.228	-0.228	0.000	0.000	0.000	0.000
62	A	118	ILE	0	0.022	0.001	24.175	-0.314	-0.314	0.000	0.000	0.000	0.000
63	A	119	THR	0	-0.040	-0.040	24.783	-0.629	-0.629	0.000	0.000	0.000	0.000
64	A	120	GLN	0	0.026	0.005	25.599	-0.170	-0.170	0.000	0.000	0.000	0.000
65	A	121	GLN	0	-0.030	-0.007	23.516	-0.491	-0.491	0.000	0.000	0.000	0.000
66	A	122	LEU	0	-0.003	0.007	19.479	-0.556	-0.556	0.000	0.000	0.000	0.000
67	A	123	ALA	0	0.010	-0.002	21.456	-0.447	-0.447	0.000	0.000	0.000	0.000
68	A	124	LYS	1	0.866	0.934	23.101	12.372	12.372	0.000	0.000	0.000	0.000
69	A	125	ASN	0	-0.043	-0.034	18.157	0.564	0.564	0.000	0.000	0.000	0.000
70	A	126	LEU	0	-0.011	0.011	18.548	-0.863	-0.863	0.000	0.000	0.000	0.000
71	A	127	PHE	0	-0.064	-0.025	20.426	0.232	0.232	0.000	0.000	0.000	0.000
72	A	128	LEU	0	0.041	0.025	17.981	-0.259	-0.259	0.000	0.000	0.000	0.000
73	A	129	THR	0	0.018	0.021	20.508	-0.250	-0.250	0.000	0.000	0.000	0.000
74	A	130	ARG	1	0.995	0.988	21.421	13.665	13.665	0.000	0.000	0.000	0.000
75	A	131	GLU	-1	-0.801	-0.849	24.331	-10.553	-10.553	0.000	0.000	0.000	0.000
76	A	132	ARG	1	0.769	0.813	27.502	11.178	11.178	0.000	0.000	0.000	0.000
77	A	133	THR	0	0.073	0.018	30.559	0.360	0.360	0.000	0.000	0.000	0.000
78	A	134	LEU	0	0.021	0.001	33.007	-0.193	-0.193	0.000	0.000	0.000	0.000
79	A	135	GLU	-1	-0.817	-0.911	33.934	-9.357	-9.357	0.000	0.000	0.000	0.000
80	A	136	ARG	1	0.794	0.893	24.680	11.962	11.962	0.000	0.000	0.000	0.000
81	A	137	LYS	1	0.900	0.948	30.368	9.472	9.472	0.000	0.000	0.000	0.000
82	A	138	ILE	0	0.021	0.020	32.128	-0.067	-0.067	0.000	0.000	0.000	0.000
83	A	139	LYS	1	0.909	0.954	29.529	10.033	10.033	0.000	0.000	0.000	0.000
84	A	140	GLU	-1	-0.744	-0.847	26.659	-11.712	-11.712	0.000	0.000	0.000	0.000
85	A	141	ALA	0	-0.004	0.003	28.840	-0.166	-0.166	0.000	0.000	0.000	0.000
86	A	142	LEU	0	0.008	0.000	31.707	0.014	0.014	0.000	0.000	0.000	0.000
87	A	143	LEU	0	-0.017	0.005	24.292	0.029	0.029	0.000	0.000	0.000	0.000
88	A	144	ALA	0	0.022	0.001	27.632	-0.186	-0.186	0.000	0.000	0.000	0.000
89	A	145	ILE	0	0.003	0.000	28.613	0.013	0.013	0.000	0.000	0.000	0.000
90	A	146	LYS	1	0.891	0.954	29.305	10.695	10.695	0.000	0.000	0.000	0.000
91	A	147	ILE	0	0.002	0.007	23.983	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	148	GLU	-1	-0.722	-0.851	27.439	-10.682	-10.682	0.000	0.000	0.000	0.000
93	A	149	ARG	1	0.892	0.963	29.961	9.161	9.161	0.000	0.000	0.000	0.000
94	A	150	THR	0	-0.081	-0.048	26.842	0.249	0.249	0.000	0.000	0.000	0.000
95	A	151	PHE	0	-0.019	-0.011	23.303	-0.294	-0.294	0.000	0.000	0.000	0.000
96	A	152	ASP	-1	-0.788	-0.889	26.533	-11.421	-11.421	0.000	0.000	0.000	0.000
97	A	153	LYS	1	0.824	0.894	26.435	9.669	9.669	0.000	0.000	0.000	0.000
98	A	154	LYS	1	0.997	1.000	25.421	11.099	11.099	0.000	0.000	0.000	0.000
99	A	155	LYS	1	0.890	0.930	19.905	14.565	14.565	0.000	0.000	0.000	0.000
100	A	156	ILE	0	-0.004	0.002	21.600	-0.792	-0.792	0.000	0.000	0.000	0.000
101	A	157	MET	0	-0.001	0.014	22.247	-0.685	-0.685	0.000	0.000	0.000	0.000
102	A	158	GLU	-1	-0.786	-0.859	17.999	-16.790	-16.790	0.000	0.000	0.000	0.000
103	A	159	LEU	0	0.018	0.016	17.157	-1.037	-1.037	0.000	0.000	0.000	0.000
104	A	160	TYR	0	0.002	-0.003	17.339	-0.995	-0.995	0.000	0.000	0.000	0.000
105	A	161	LEU	0	0.033	0.008	18.245	-0.672	-0.672	0.000	0.000	0.000	0.000
106	A	162	ASN	0	-0.038	-0.026	13.569	-1.815	-1.815	0.000	0.000	0.000	0.000
107	A	163	GLN	0	-0.012	-0.001	13.248	-1.540	-1.540	0.000	0.000	0.000	0.000
108	A	164	ILE	0	-0.038	-0.004	14.852	-0.272	-0.272	0.000	0.000	0.000	0.000
109	A	165	TYR	0	-0.011	0.000	13.822	-0.803	-0.803	0.000	0.000	0.000	0.000
110	A	166	LEU	0	0.009	0.005	15.911	1.253	1.253	0.000	0.000	0.000	0.000
111	A	167	GLY	0	0.041	0.027	17.097	0.603	0.603	0.000	0.000	0.000	0.000
112	A	168	SER	0	0.015	0.000	15.423	-0.745	-0.745	0.000	0.000	0.000	0.000
113	A	169	GLY	0	-0.007	0.005	11.651	-1.070	-1.070	0.000	0.000	0.000	0.000
114	A	170	ALA	0	-0.005	-0.001	10.554	-3.034	-3.034	0.000	0.000	0.000	0.000
115	A	171	TYR	0	-0.034	-0.032	10.504	1.851	1.851	0.000	0.000	0.000	0.000
116	A	172	GLY	0	0.062	0.041	11.538	-1.696	-1.696	0.000	0.000	0.000	0.000
117	A	173	VAL	0	-0.007	-0.020	14.147	-0.420	-0.420	0.000	0.000	0.000	0.000
118	A	174	GLU	-1	-0.747	-0.829	11.898	-21.151	-21.151	0.000	0.000	0.000	0.000
119	A	175	ALA	0	-0.014	-0.007	10.497	-0.556	-0.556	0.000	0.000	0.000	0.000
120	A	176	ALA	0	0.004	-0.006	12.027	0.287	0.287	0.000	0.000	0.000	0.000
121	A	177	ALA	0	0.020	0.018	15.535	0.794	0.794	0.000	0.000	0.000	0.000
122	A	178	GLN	0	-0.048	-0.030	10.280	-0.773	-0.773	0.000	0.000	0.000	0.000
123	A	179	VAL	0	-0.084	-0.044	12.327	0.468	0.468	0.000	0.000	0.000	0.000
124	A	180	TYR	0	-0.083	-0.072	14.858	0.718	0.718	0.000	0.000	0.000	0.000
125	A	181	PHE	0	0.020	0.007	18.215	0.783	0.783	0.000	0.000	0.000	0.000
126	A	182	GLY	0	-0.003	0.022	16.699	0.499	0.499	0.000	0.000	0.000	0.000
127	A	183	LYS	1	0.800	0.898	17.542	13.524	13.524	0.000	0.000	0.000	0.000
128	A	184	HIS	1	0.835	0.881	13.331	18.990	18.990	0.000	0.000	0.000	0.000
129	A	185	VAL	0	0.026	-0.014	16.640	0.970	0.970	0.000	0.000	0.000	0.000
130	A	186	TRP	0	-0.002	-0.020	14.783	0.272	0.272	0.000	0.000	0.000	0.000
131	A	187	GLU	-1	-0.878	-0.930	19.265	-15.392	-15.392	0.000	0.000	0.000	0.000
132	A	188	LEU	0	-0.078	-0.026	19.884	0.217	0.217	0.000	0.000	0.000	0.000
133	A	189	SER	0	0.007	-0.024	23.552	0.216	0.216	0.000	0.000	0.000	0.000
134	A	190	LEU	0	0.005	-0.007	26.445	-0.343	-0.343	0.000	0.000	0.000	0.000
135	A	191	ASP	-1	-0.768	-0.873	28.485	-11.117	-11.117	0.000	0.000	0.000	0.000
136	A	192	GLU	-1	-0.772	-0.861	23.377	-13.330	-13.330	0.000	0.000	0.000	0.000
137	A	193	ALA	0	-0.027	-0.017	23.633	-0.516	-0.516	0.000	0.000	0.000	0.000
138	A	194	ALA	0	0.027	0.000	24.703	-0.233	-0.233	0.000	0.000	0.000	0.000
139	A	195	LEU	0	-0.020	-0.005	23.649	0.043	0.043	0.000	0.000	0.000	0.000
140	A	196	LEU	0	-0.029	-0.019	18.837	-0.393	-0.393	0.000	0.000	0.000	0.000
141	A	197	ALA	0	0.011	0.006	22.197	-0.267	-0.267	0.000	0.000	0.000	0.000
142	A	198	ALA	0	0.005	0.011	24.651	0.343	0.343	0.000	0.000	0.000	0.000
143	A	199	LEU	0	-0.024	0.001	20.202	0.263	0.263	0.000	0.000	0.000	0.000
144	A	200	PRO	0	0.016	-0.001	21.763	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	201	LYS	1	0.921	0.978	23.236	10.195	10.195	0.000	0.000	0.000	0.000
146	A	202	ALA	0	-0.030	-0.034	24.672	0.346	0.346	0.000	0.000	0.000	0.000
147	A	203	PRO	0	0.027	0.028	20.131	0.279	0.279	0.000	0.000	0.000	0.000
148	A	204	ALA	0	0.041	0.030	21.950	-0.155	-0.155	0.000	0.000	0.000	0.000
149	A	205	LYS	1	0.908	0.964	23.088	10.325	10.325	0.000	0.000	0.000	0.000
150	A	206	TYR	0	0.029	-0.010	25.410	0.663	0.663	0.000	0.000	0.000	0.000
151	A	207	ASN	0	0.027	0.033	19.386	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	208	PRO	0	0.074	0.022	21.697	0.469	0.469	0.000	0.000	0.000	0.000
153	A	209	PHE	0	-0.006	-0.007	17.192	0.244	0.244	0.000	0.000	0.000	0.000
154	A	210	TYR	0	-0.021	-0.016	20.560	0.267	0.267	0.000	0.000	0.000	0.000
155	A	211	HIS	0	-0.057	-0.021	25.655	0.722	0.722	0.000	0.000	0.000	0.000
156	A	212	PRO	0	0.074	0.042	27.442	0.013	0.013	0.000	0.000	0.000	0.000
157	A	213	GLU	-1	-0.788	-0.898	28.476	-10.078	-10.078	0.000	0.000	0.000	0.000
158	A	214	ARG	1	0.780	0.878	29.085	10.482	10.482	0.000	0.000	0.000	0.000
159	A	215	ALA	0	-0.026	0.001	26.231	0.019	0.019	0.000	0.000	0.000	0.000
160	A	216	LEU	0	0.058	0.041	28.074	-0.072	-0.072	0.000	0.000	0.000	0.000
161	A	217	GLN	0	-0.012	-0.005	30.698	0.059	0.059	0.000	0.000	0.000	0.000
162	A	218	ARG	1	0.807	0.896	27.873	11.071	11.071	0.000	0.000	0.000	0.000
163	A	219	ARG	1	0.804	0.891	28.312	10.192	10.192	0.000	0.000	0.000	0.000
164	A	220	ASN	0	0.082	0.033	29.901	-0.159	-0.159	0.000	0.000	0.000	0.000
165	A	221	LEU	0	-0.048	-0.013	33.040	0.222	0.222	0.000	0.000	0.000	0.000
166	A	222	VAL	0	-0.028	-0.013	28.304	0.173	0.173	0.000	0.000	0.000	0.000
167	A	223	LEU	0	0.039	0.020	31.046	0.078	0.078	0.000	0.000	0.000	0.000
168	A	224	LYS	1	0.892	0.935	33.381	8.126	8.126	0.000	0.000	0.000	0.000
169	A	225	ARG	1	0.640	0.786	33.150	9.099	9.099	0.000	0.000	0.000	0.000
170	A	226	MET	0	-0.013	0.002	29.668	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	227	LEU	0	0.014	0.021	34.077	0.100	0.100	0.000	0.000	0.000	0.000
172	A	228	GLU	-1	-0.866	-0.912	37.701	-7.956	-7.956	0.000	0.000	0.000	0.000
173	A	229	GLU	-1	-0.850	-0.917	34.892	-8.399	-8.399	0.000	0.000	0.000	0.000
174	A	230	GLY	0	0.012	0.018	37.327	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	231	TYR	0	-0.043	-0.028	32.958	-0.085	-0.085	0.000	0.000	0.000	0.000
176	A	232	ILE	0	-0.048	-0.017	33.275	-0.233	-0.233	0.000	0.000	0.000	0.000
177	A	233	THR	0	-0.001	-0.025	36.155	0.105	0.105	0.000	0.000	0.000	0.000
178	A	234	PRO	0	0.030	-0.003	38.823	-0.182	-0.182	0.000	0.000	0.000	0.000
179	A	235	GLU	-1	-0.812	-0.884	40.686	-7.599	-7.599	0.000	0.000	0.000	0.000
180	A	236	GLN	0	0.021	0.013	35.212	-0.141	-0.141	0.000	0.000	0.000	0.000
181	A	237	TYR	0	-0.030	-0.014	35.724	-0.328	-0.328	0.000	0.000	0.000	0.000
182	A	238	GLU	-1	-0.895	-0.960	36.820	-7.865	-7.865	0.000	0.000	0.000	0.000
183	A	239	GLU	-1	-0.890	-0.925	35.065	-9.099	-9.099	0.000	0.000	0.000	0.000
184	A	240	ALA	0	-0.013	-0.008	32.366	-0.215	-0.215	0.000	0.000	0.000	0.000
185	A	241	VAL	0	-0.053	-0.041	33.123	-0.282	-0.282	0.000	0.000	0.000	0.000
186	A	242	ASN	0	-0.089	-0.051	35.343	0.036	0.036	0.000	0.000	0.000	0.000
187	A	243	LYS	0	-0.010	0.038	31.176	-0.375	-0.375	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:THR)