FMO DATABASE

FMODB ID: 2R4ZR

Calculation Name: 3VPR-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3VPR

Chain ID: B

ChEMBL ID:

UniProt ID: Q53WD9

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	-2013777.195138
FMO2-HF: Nuclear repulsion	1939546.117725
FMO2-HF: Total energy	-74231.077413
FMO2-MP2: Total energy	-74449.485147

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:THR)

Summations of interaction energy for fragment #1(A:3: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.
-13.078	-10.12	0.223	-1.18	-2.003	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.874 / q_NPA : 0.920

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	ARG	1	0.835	0.872	3.553	21.346	22.556	0.000	-0.587	-0.624	-0.001
5	A	7	ARG	1	0.974	0.981	3.236	46.688	47.412	0.023	-0.203	-0.545	-0.001
6	A	8	ILE	0	-0.026	-0.003	2.487	-0.650	0.309	0.201	-0.387	-0.773	-0.005
33	A	35	LEU	0	-0.051	-0.028	4.389	-1.857	-1.792	-0.001	-0.003	-0.061	0.000
4	A	6	ASP	-1	-0.850	-0.926	6.010	-34.006	-34.006	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.021	-0.006	5.626	5.279	5.279	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.876	-0.932	8.205	-26.600	-26.600	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.858	-0.923	7.059	-27.615	-27.615	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.019	-0.005	9.363	2.833	2.833	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.006	0.005	11.362	2.280	2.280	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.801	0.905	10.327	28.363	28.363	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.070	0.035	13.330	1.606	1.606	0.000	0.000	0.000	0.000
14	A	16	PHE	0	-0.026	-0.036	14.198	1.305	1.305	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.042	-0.033	17.052	1.467	1.467	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.981	-0.984	16.340	-17.855	-17.855	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.801	0.890	18.528	16.190	16.190	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.035	0.031	20.444	0.707	0.707	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.033	-0.035	17.268	-0.220	-0.220	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.921	-0.967	19.999	-13.682	-13.682	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.002	0.005	22.232	-0.094	-0.094	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.004	0.010	15.747	-0.417	-0.417	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.033	-0.051	18.411	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	26	VAL	0	0.024	-0.019	14.260	-0.840	-0.840	0.000	0.000	0.000	0.000
25	A	27	GLN	0	0.006	-0.004	14.162	-2.095	-2.095	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.757	-0.837	14.640	-17.269	-17.269	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.034	0.021	11.447	-1.118	-1.118	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.046	-0.019	10.247	-2.434	-2.434	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.021	-0.018	10.082	-1.847	-1.847	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.013	0.014	11.287	-0.779	-0.779	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.037	-0.016	6.185	-1.810	-1.810	0.000	0.000	0.000	0.000
32	A	34	GLY	0	-0.002	0.018	5.842	-7.147	-7.147	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.041	0.019	8.374	2.937	2.937	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.965	0.962	11.098	15.894	15.894	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.023	0.010	13.510	0.017	0.017	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.043	0.023	8.579	0.099	0.099	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.025	0.014	8.758	-1.160	-1.160	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.011	-0.014	10.299	0.625	0.625	0.000	0.000	0.000	0.000
40	A	42	HIS	0	-0.038	-0.031	11.916	0.825	0.825	0.000	0.000	0.000	0.000
41	A	43	HIS	0	-0.002	0.020	7.236	-1.435	-1.435	0.000	0.000	0.000	0.000
42	A	44	PHE	0	0.040	0.015	6.651	-0.762	-0.762	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.024	0.043	12.106	1.480	1.480	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.058	-0.052	15.197	1.144	1.144	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.885	0.933	14.893	14.363	14.363	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.801	-0.860	16.455	-15.493	-15.493	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.836	-0.918	13.832	-19.367	-19.367	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.011	-0.010	11.064	-0.506	-0.506	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.014	0.022	13.275	-0.382	-0.382	0.000	0.000	0.000	0.000
50	A	52	TYR	0	0.004	0.011	16.468	0.733	0.733	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.761	-0.866	11.701	-26.370	-26.370	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.008	0.006	12.479	0.083	0.083	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.018	-0.037	14.756	0.996	0.996	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.054	-0.025	16.852	0.890	0.890	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.019	0.006	11.453	0.724	0.724	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.005	0.011	16.107	0.647	0.647	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.009	-0.019	18.596	0.801	0.801	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.935	0.969	18.223	17.511	17.511	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.025	0.025	19.336	0.459	0.459	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.004	0.006	20.189	0.534	0.534	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.002	0.000	23.213	0.565	0.565	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.003	0.002	22.365	0.481	0.481	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.045	-0.022	23.480	0.386	0.386	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.011	0.001	25.243	0.419	0.419	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.878	-0.938	27.877	-10.702	-10.702	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.911	0.963	24.511	12.759	12.759	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.044	-0.024	28.922	0.180	0.180	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.002	0.000	32.106	0.364	0.364	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.904	-0.961	32.726	-9.012	-9.012	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.084	-0.025	34.056	0.206	0.206	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.060	0.028	36.697	0.149	0.149	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.823	-0.924	40.427	-7.374	-7.374	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.043	0.029	39.961	-0.230	-0.230	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.965	0.990	39.738	6.985	6.985	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.774	-0.854	36.312	-8.909	-8.909	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.015	-0.003	35.656	-0.306	-0.306	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.014	0.006	34.757	-0.328	-0.328	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.759	0.839	34.459	8.766	8.766	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.920	0.957	29.881	9.753	9.753	0.000	0.000	0.000	0.000
80	A	82	PHE	0	0.025	0.022	30.484	-0.436	-0.436	0.000	0.000	0.000	0.000
81	A	83	MET	0	-0.048	-0.012	30.002	-0.282	-0.282	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.782	-0.886	30.148	-9.830	-9.830	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.012	0.000	26.482	-0.430	-0.430	0.000	0.000	0.000	0.000
84	A	86	HIS	0	0.020	0.024	25.361	-0.510	-0.510	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.017	-0.002	25.324	-0.464	-0.464	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.825	0.915	23.228	12.154	12.154	0.000	0.000	0.000	0.000
87	A	89	TYR	0	0.001	0.010	17.596	-0.670	-0.670	0.000	0.000	0.000	0.000
88	A	90	PHE	0	-0.018	-0.017	20.523	-0.793	-0.793	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.789	-0.885	21.441	-12.780	-12.780	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.938	-0.984	18.390	-15.474	-15.474	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.049	-0.026	15.868	-2.193	-2.193	0.000	0.000	0.000	0.000
92	A	94	TYR	0	0.014	0.025	17.490	-0.336	-0.336	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.049	0.010	15.037	0.474	0.474	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.008	0.014	11.180	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	97	PHE	0	-0.008	-0.003	16.755	0.609	0.609	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.013	0.008	20.152	0.647	0.647	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.012	-0.015	16.279	0.262	0.262	0.000	0.000	0.000	0.000
98	A	100	MET	0	-0.004	0.013	19.167	0.585	0.585	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.078	-0.039	20.882	0.657	0.657	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.012	-0.006	21.437	0.730	0.730	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.064	0.040	21.631	0.180	0.180	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.044	-0.024	22.679	0.196	0.196	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.922	0.941	25.085	10.352	10.352	0.000	0.000	0.000	0.000
104	A	106	SER	0	0.015	0.010	22.807	0.510	0.510	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.022	0.018	20.187	-0.244	-0.244	0.000	0.000	0.000	0.000
106	A	108	SER	0	0.019	0.007	22.701	0.973	0.973	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.000	-0.020	24.621	0.026	0.026	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.899	-0.944	24.232	-12.502	-12.502	0.000	0.000	0.000	0.000
109	A	111	ASN	0	0.025	0.007	20.337	0.231	0.231	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.874	0.939	23.561	11.187	11.187	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.026	0.012	26.282	0.150	0.150	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.938	0.972	22.865	13.261	13.261	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.018	-0.026	23.184	-0.246	-0.246	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.048	-0.016	24.994	0.063	0.063	0.000	0.000	0.000	0.000
115	A	117	ALA	0	0.033	0.018	27.964	0.097	0.097	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.021	-0.010	22.422	0.079	0.079	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.909	0.943	24.415	12.255	12.255	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.859	-0.928	28.475	-9.659	-9.659	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.889	0.955	28.464	10.376	10.376	0.000	0.000	0.000	0.000
120	A	122	HIS	0	0.022	-0.005	27.675	0.160	0.160	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.775	-0.860	29.818	-8.708	-8.708	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.891	-0.954	33.278	-8.307	-8.307	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.050	-0.030	29.870	0.476	0.476	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.004	0.016	33.439	0.218	0.218	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.830	0.887	35.003	8.830	8.830	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.035	-0.011	36.591	0.274	0.274	0.000	0.000	0.000	0.000
127	A	129	ILE	0	-0.006	0.003	34.010	0.216	0.216	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.025	-0.015	38.372	0.227	0.227	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.942	0.977	39.372	8.134	8.134	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.879	0.953	38.420	8.235	8.235	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.010	-0.020	42.676	0.142	0.142	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.035	-0.005	44.165	0.144	0.144	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.912	-0.958	45.300	-6.991	-6.991	0.000	0.000	0.000	0.000
134	A	136	GLN	0	-0.052	-0.034	44.468	0.006	0.006	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.012	0.007	48.479	0.056	0.056	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.091	-0.037	44.778	0.048	0.048	0.000	0.000	0.000	0.000
137	A	139	PHE	0	-0.071	-0.032	41.002	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	140	ARG	1	1.002	0.999	47.057	6.521	6.521	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.908	-0.956	48.325	-6.301	-6.301	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.049	-0.033	45.350	0.075	0.075	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.817	-0.899	44.597	-7.240	-7.240	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.043	0.011	41.249	-0.142	-0.142	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.020	0.001	40.335	-0.252	-0.252	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.018	-0.021	39.976	-0.241	-0.241	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.013	0.013	41.010	-0.128	-0.128	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.051	0.013	37.567	-0.165	-0.165	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.820	0.885	36.072	8.536	8.536	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.023	0.026	36.803	-0.194	-0.194	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.033	0.016	34.335	-0.158	-0.158	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.015	-0.007	30.716	-0.301	-0.301	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.090	-0.052	32.393	-0.281	-0.281	0.000	0.000	0.000	0.000
152	A	154	MET	0	-0.039	-0.016	33.839	-0.142	-0.142	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.016	0.010	29.929	-0.174	-0.174	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.010	-0.016	28.323	-0.681	-0.681	0.000	0.000	0.000	0.000
155	A	157	TRP	0	0.003	-0.003	29.167	-0.355	-0.355	0.000	0.000	0.000	0.000
156	A	158	MET	0	-0.013	0.018	28.571	0.010	0.010	0.000	0.000	0.000	0.000
157	A	159	ILE	0	0.001	-0.001	24.808	-0.140	-0.140	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.867	0.933	27.113	10.231	10.231	0.000	0.000	0.000	0.000
159	A	161	TRP	0	-0.027	-0.005	29.783	0.130	0.130	0.000	0.000	0.000	0.000
160	A	162	PHE	0	-0.023	0.009	24.950	0.107	0.107	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.956	0.963	26.605	11.130	11.130	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.020	0.005	21.928	0.208	0.208	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.923	-0.952	24.095	-12.078	-12.078	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.003	0.013	25.765	0.471	0.471	0.000	0.000	0.000	0.000
165	A	167	PRO	0	-0.010	-0.019	28.795	-0.163	-0.163	0.000	0.000	0.000	0.000
166	A	168	MET	0	-0.025	-0.002	31.101	0.062	0.062	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.834	0.899	25.799	11.360	11.360	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.003	-0.013	26.380	0.432	0.432	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.781	-0.876	27.829	-10.669	-10.669	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.871	-0.933	29.497	-9.531	-9.531	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.006	0.002	31.589	0.339	0.339	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.007	0.002	31.105	0.274	0.274	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.829	0.894	31.984	9.842	9.842	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.005	0.001	35.344	0.275	0.275	0.000	0.000	0.000	0.000
175	A	177	TYR	0	0.004	-0.021	33.268	0.138	0.138	0.000	0.000	0.000	0.000
176	A	178	HIS	0	-0.031	-0.016	36.392	0.185	0.185	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.858	-0.917	38.183	-7.220	-7.220	0.000	0.000	0.000	0.000
178	A	180	LEU	0	0.011	0.008	40.658	0.172	0.172	0.000	0.000	0.000	0.000
179	A	181	ILE	0	-0.061	-0.037	38.916	0.161	0.161	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.071	-0.027	41.947	0.115	0.115	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.866	0.914	43.204	7.336	7.336	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.009	0.026	45.423	0.164	0.164	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.033	-0.040	45.895	-0.055	-0.055	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.957	-0.956	48.825	-5.873	-5.873	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.953	0.957	51.671	5.720	5.720	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.040	-0.012	54.304	0.108	0.108	0.000	0.000	0.000	0.000
187	A	189	SER	-1	-0.953	-0.965	52.198	-6.106	-6.106	0.000	0.000	0.000	0.000

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