FMO DATABASE

FMODB ID: Z73QN

Calculation Name: 2DRV-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DRV

Chain ID: B

ChEMBL ID:

UniProt ID: O58796

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	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2252943.300727
FMO2-HF: Nuclear repulsion	2172406.74316
FMO2-HF: Total energy	-80536.557566
FMO2-MP2: Total energy	-80770.162882

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:1:MET)

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

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.
108.389	111.447	2.436	-1.957	-3.538	-0.017

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.878 / q_NPA : 0.932

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	3	LEU	0	0.005	0.004	2.381	-3.674	-0.955	2.438	-1.851	-3.306	-0.017
4	A	4	TYR	0	0.062	0.014	4.796	2.343	2.501	-0.001	-0.015	-0.142	0.000
140	A	140	ASN	0	0.034	-0.001	3.965	4.421	4.602	-0.001	-0.091	-0.090	0.000
5	A	5	MET	0	0.052	0.028	7.925	0.518	0.518	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.926	0.967	7.320	30.848	30.848	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.046	-0.009	10.121	0.892	0.892	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.024	-0.027	12.735	1.343	1.343	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.908	-0.948	10.622	-23.879	-23.879	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.044	-0.033	11.710	2.182	2.182	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.008	0.019	15.369	0.681	0.681	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.803	-0.899	18.081	-13.081	-13.081	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.879	0.925	16.906	17.754	17.754	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.018	0.002	16.436	0.373	0.373	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.835	0.928	18.482	12.969	12.969	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.871	0.930	22.050	13.775	13.775	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.860	-0.921	17.899	-17.115	-17.115	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.037	-0.008	21.194	0.348	0.348	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.002	0.001	22.781	0.532	0.532	0.000	0.000	0.000	0.000
20	A	20	MET	0	0.012	0.011	23.728	0.529	0.529	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.032	-0.027	23.207	0.289	0.289	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.033	-0.014	25.766	0.348	0.348	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.927	-0.964	28.115	-9.651	-9.651	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.052	-0.028	28.118	0.437	0.437	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.056	0.035	28.714	0.303	0.303	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.052	-0.035	30.798	0.377	0.377	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.908	0.950	32.537	9.878	9.878	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.820	0.910	30.862	10.481	10.481	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.001	0.017	35.536	0.145	0.145	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.850	-0.922	30.925	-10.306	-10.306	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.068	-0.031	30.071	-0.355	-0.355	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.757	-0.865	32.210	-9.538	-9.538	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.725	-0.857	34.128	-8.468	-8.468	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.861	-0.942	36.244	-8.583	-8.583	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.001	-0.003	30.319	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.005	0.017	33.114	-0.271	-0.271	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.017	-0.006	34.166	-0.184	-0.184	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.056	0.032	31.061	-0.208	-0.208	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.004	-0.003	27.769	-0.326	-0.326	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.958	0.987	29.829	8.661	8.661	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.937	0.980	31.884	9.297	9.297	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.004	0.009	26.238	-0.129	-0.129	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.025	-0.042	26.410	-0.698	-0.698	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.074	-0.040	28.410	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.021	0.026	27.851	0.178	0.178	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.899	-0.950	25.597	-12.154	-12.154	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.017	-0.035	22.796	-0.513	-0.513	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.023	-0.043	22.393	-0.728	-0.728	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.019	0.020	17.779	0.132	0.132	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.001	0.020	22.704	-0.298	-0.298	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.042	-0.038	19.150	-0.434	-0.434	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.030	0.010	22.136	0.550	0.550	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.023	-0.017	23.504	-0.382	-0.382	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.065	-0.015	26.305	0.306	0.306	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.010	-0.041	29.504	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.029	0.022	31.765	0.254	0.254	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.896	0.935	29.315	10.297	10.297	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.070	0.047	35.141	-0.126	-0.126	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.085	-0.065	35.404	-0.259	-0.259	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.058	0.051	37.695	0.026	0.026	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.039	-0.017	32.890	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.674	-0.813	37.812	-7.593	-7.593	0.000	0.000	0.000	0.000
63	A	63	MET	0	0.001	0.009	33.132	-0.340	-0.340	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.005	0.014	33.535	0.188	0.188	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.061	0.024	33.215	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.017	0.001	32.568	-0.361	-0.361	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.001	-0.001	29.680	-0.178	-0.178	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.878	-0.927	28.243	-11.463	-11.463	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.929	0.935	24.779	12.313	12.313	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.040	-0.006	24.708	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.051	-0.032	27.680	0.308	0.308	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.003	0.003	31.022	0.373	0.373	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.879	0.940	32.929	7.743	7.743	0.000	0.000	0.000	0.000
74	A	74	TRP	0	-0.053	-0.040	30.230	0.056	0.056	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.029	0.000	37.115	0.082	0.082	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.022	0.002	40.106	0.242	0.242	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.901	0.951	31.626	9.475	9.475	0.000	0.000	0.000	0.000
78	A	78	TRP	0	0.036	0.028	37.948	-0.063	-0.063	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.049	-0.033	35.455	-0.073	-0.073	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.850	0.905	37.192	7.791	7.791	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.890	-0.955	40.709	-7.241	-7.241	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.029	-0.015	42.271	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.004	-0.030	45.047	0.142	0.142	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.043	-0.001	47.798	-0.112	-0.112	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.011	-0.011	49.662	-0.040	-0.040	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.784	-0.869	45.599	-7.042	-7.042	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.011	-0.008	44.187	-0.144	-0.144	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.029	0.019	46.208	-0.088	-0.088	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.861	-0.918	48.177	-6.249	-6.249	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.073	-0.037	43.033	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.040	0.015	44.846	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.972	1.000	46.249	6.121	6.121	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.824	0.914	44.041	7.277	7.277	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.055	-0.014	42.193	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.786	0.873	43.576	6.884	6.884	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.026	0.022	40.961	0.068	0.068	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.017	0.017	38.943	-0.143	-0.143	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.024	-0.004	37.212	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.015	-0.002	38.733	-0.219	-0.219	0.000	0.000	0.000	0.000
100	A	100	TRP	0	0.012	-0.016	37.009	0.054	0.054	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.049	0.019	38.937	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.088	-0.043	33.182	-0.174	-0.174	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.023	0.020	36.165	0.012	0.012	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.749	0.842	30.185	9.480	9.480	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.089	0.028	29.681	0.152	0.152	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.057	-0.003	30.260	-0.230	-0.230	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.032	-0.006	23.805	-0.227	-0.227	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.033	0.021	25.376	0.093	0.093	0.000	0.000	0.000	0.000
109	A	109	HIS	0	-0.051	-0.021	19.903	-0.670	-0.670	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.030	0.016	21.346	0.184	0.184	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.008	0.008	18.484	-0.809	-0.809	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.002	-0.008	18.347	0.978	0.978	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.952	0.998	17.777	14.201	14.201	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.001	-0.034	16.674	-1.063	-1.063	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.029	-0.007	14.779	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.885	-0.934	17.266	-12.517	-12.517	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.763	-0.849	20.733	-13.811	-13.811	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.001	0.010	18.775	0.528	0.528	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.014	0.005	20.013	0.451	0.451	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.950	0.983	22.498	12.128	12.128	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.031	0.023	23.426	0.503	0.503	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.024	-0.010	21.704	0.397	0.397	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.019	0.000	25.018	0.339	0.339	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.032	0.035	27.893	0.446	0.446	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.045	0.033	27.334	0.473	0.473	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.022	-0.013	27.540	0.431	0.431	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.078	-0.046	30.238	0.440	0.440	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.048	-0.023	32.468	0.422	0.422	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.034	0.013	33.142	0.266	0.266	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.037	-0.019	28.786	0.045	0.045	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.961	0.982	28.703	9.460	9.460	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.032	-0.002	25.825	-0.090	-0.090	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.004	-0.019	24.476	-0.533	-0.533	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.069	-0.031	19.726	-0.626	-0.626	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.046	0.013	15.398	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.876	0.952	16.003	16.203	16.203	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.026	-0.021	11.454	-1.217	-1.217	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.056	0.026	10.183	1.278	1.278	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.026	-0.021	7.609	-3.220	-3.220	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.959	0.983	8.176	31.263	31.263	0.000	0.000	0.000	0.000
142	A	142	LYS	1	1.009	1.000	11.488	23.267	23.267	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.027	0.045	12.268	-2.173	-2.173	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.045	-0.025	14.416	1.148	1.148	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.045	0.022	16.731	-0.506	-0.506	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.829	-0.898	19.717	-14.568	-14.568	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.030	0.012	21.487	0.213	0.213	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.904	0.950	23.696	12.685	12.685	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.008	-0.020	27.142	0.038	0.038	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.030	-0.024	29.839	-0.222	-0.222	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.754	-0.833	31.828	-8.992	-8.992	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.832	0.886	29.387	9.749	9.749	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.016	0.031	34.814	0.216	0.216	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.770	-0.860	34.006	-9.711	-9.711	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.038	0.015	37.192	0.085	0.085	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.007	0.023	40.089	-0.059	-0.059	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.003	-0.023	41.552	0.166	0.166	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.066	0.030	43.604	0.220	0.220	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.877	-0.928	41.605	-7.840	-7.840	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.051	-0.023	43.394	0.058	0.058	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.009	-0.009	45.093	0.136	0.136	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.940	-0.955	47.433	-6.190	-6.190	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.061	-0.049	47.178	-0.190	-0.190	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.007	0.000	44.639	0.093	0.093	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.049	-0.015	46.833	0.058	0.058	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.055	0.031	49.993	0.073	0.073	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.912	-0.971	51.842	-5.923	-5.923	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.896	-0.948	52.539	-5.705	-5.705	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.016	-0.010	45.327	-0.095	-0.095	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.023	0.004	46.446	-0.156	-0.156	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.015	0.003	48.075	-0.159	-0.159	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.858	0.914	49.000	6.085	6.085	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.021	-0.005	43.134	-0.145	-0.145	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.004	-0.013	44.281	-0.195	-0.195	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.856	-0.900	45.507	-6.433	-6.433	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.044	0.012	42.006	-0.132	-0.132	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.034	-0.022	40.987	-0.220	-0.220	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.032	0.013	41.025	-0.370	-0.370	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.822	-0.906	42.841	-7.068	-7.068	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.091	-0.066	37.987	-0.240	-0.240	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.011	0.017	36.556	-0.277	-0.277	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.912	0.957	39.205	6.757	6.757	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.899	0.941	38.264	8.020	8.020	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.020	-0.015	34.376	-0.267	-0.267	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.812	0.910	36.082	8.533	8.533	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.938	-0.960	38.438	-7.783	-7.783	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.808	0.892	34.152	9.119	9.119	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.024	-0.012	31.846	-0.247	-0.247	0.000	0.000	0.000	0.000
189	A	189	LYS	1	1.011	1.006	34.791	7.904	7.904	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.909	0.970	36.744	8.552	8.552	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.022	0.005	29.334	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.901	-0.954	33.827	-8.859	-8.859	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.081	-0.053	35.116	0.054	0.054	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.965	0.968	34.138	8.638	8.638	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.033	-0.008	29.493	-0.142	-0.142	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.079	-0.055	32.173	-0.243	-0.243	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.005	0.016	33.303	0.112	0.112	0.000	0.000	0.000	0.000
198	A	198	LEU	-1	-0.969	-0.967	27.442	-10.905	-10.905	0.000	0.000	0.000	0.000

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