FMO DATABASE

FMODB ID: RM1N8

Calculation Name: 2PLR-A-Xray547

Preferred Name:

Target Type:

Ligand 3-letter code: EPE | PO4 | 1PE | PG4 | DTT | PGE | PEG | EDO | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PLR

Chain ID: A

ChEMBL ID:

UniProt ID: Q970Q8

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2620936.590052
FMO2-HF: Nuclear repulsion	2537398.802475
FMO2-HF: Total energy	-83537.787577
FMO2-MP2: Total energy	-83789.124381

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-303.274	-294.886	6.507	-6.257	-8.635	-0.066

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.781 / q_NPA : 1.882

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	4	GLY	0	0.064	0.048	3.321	-12.872	-11.046	0.009	-0.945	-0.890	-0.004
31	A	32	ARG	1	0.830	0.905	3.070	91.703	93.107	0.272	-0.680	-0.996	-0.008
85	A	86	GLY	0	-0.019	0.001	3.653	-5.552	-5.420	0.000	-0.042	-0.089	0.000
86	A	87	PHE	0	-0.005	-0.009	3.582	-14.369	-13.699	0.002	-0.392	-0.279	-0.003
211	A	212	SER	0	-0.038	-0.004	5.059	-4.809	-4.699	-0.001	-0.017	-0.091	0.000
212	A	213	PHE	-1	-0.879	-0.927	1.937	-151.194	-146.948	6.225	-4.181	-6.290	-0.051
4	A	5	VAL	0	-0.034	-0.014	5.732	0.361	0.361	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.011	0.003	8.212	1.914	1.914	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.004	-0.007	10.810	1.308	1.308	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.007	0.007	13.988	1.205	1.205	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.001	0.001	16.695	0.262	0.262	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.683	-0.816	20.719	-23.885	-23.885	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.025	0.006	24.217	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.011	0.017	27.681	-0.088	-0.088	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.824	-0.896	30.083	-20.028	-20.028	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.008	-0.014	31.571	0.452	0.452	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.039	-0.043	28.547	-0.114	-0.114	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.004	0.000	28.037	-0.075	-0.075	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.805	0.883	24.008	22.565	22.565	0.000	0.000	0.000	0.000
17	A	18	SER	0	0.042	-0.008	22.832	-0.666	-0.666	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.014	0.002	22.706	-0.612	-0.612	0.000	0.000	0.000	0.000
19	A	20	GLN	0	-0.025	-0.006	21.470	-1.514	-1.514	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.040	0.025	18.429	-1.317	-1.317	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.026	-0.018	17.830	-1.443	-1.443	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.005	-0.003	18.690	-1.015	-1.015	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.007	0.027	13.838	-0.649	-0.649	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.868	0.927	14.201	29.438	29.438	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.867	-0.946	14.712	-30.580	-30.580	0.000	0.000	0.000	0.000
26	A	27	TRP	0	-0.080	-0.049	12.886	0.075	0.075	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.018	0.000	9.037	-1.407	-1.407	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.799	-0.896	10.765	-37.416	-37.416	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.076	-0.024	12.693	0.576	0.576	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.890	0.932	9.092	47.509	47.509	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.869	-0.913	6.238	-60.802	-60.802	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.039	-0.021	7.257	-4.489	-4.489	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.013	0.003	10.072	2.960	2.960	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.011	-0.007	12.906	-0.799	-0.799	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.011	0.010	16.188	1.464	1.464	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.914	-0.951	18.932	-23.983	-23.983	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.023	-0.011	22.126	0.027	0.027	0.000	0.000	0.000	0.000
39	A	40	ASN	0	0.001	-0.016	23.896	0.733	0.733	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.001	0.021	23.052	0.483	0.483	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.018	-0.006	24.462	-0.690	-0.690	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.806	-0.914	24.231	-23.261	-23.261	0.000	0.000	0.000	0.000
43	A	44	TRP	0	-0.063	-0.061	26.060	1.350	1.350	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.022	0.000	27.951	0.784	0.784	0.000	0.000	0.000	0.000
45	A	46	HIS	0	-0.007	-0.023	29.863	0.870	0.870	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.868	-0.916	31.560	-18.039	-18.039	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.001	0.008	33.161	0.685	0.685	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.018	-0.016	33.466	0.631	0.631	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.783	0.875	33.456	18.367	18.367	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.858	-0.908	37.694	-14.482	-14.482	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.037	-0.025	39.317	0.479	0.479	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.939	0.972	40.153	14.951	14.951	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.854	0.930	42.092	14.197	14.197	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.891	0.940	43.332	12.779	12.779	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.904	-0.937	44.357	-13.222	-13.222	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.023	-0.018	44.497	-0.262	-0.262	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.013	-0.003	38.853	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.053	0.031	41.649	-0.122	-0.122	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.046	0.014	38.555	-0.355	-0.355	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.032	0.024	36.851	-0.456	-0.456	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.002	-0.010	36.480	-0.360	-0.360	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.016	-0.015	35.405	-0.403	-0.403	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.031	-0.029	32.449	-0.516	-0.516	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.027	0.008	31.537	-0.655	-0.655	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.009	0.019	31.664	-0.508	-0.508	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.008	0.002	29.244	-0.188	-0.188	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.030	0.021	27.267	-0.828	-0.828	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.012	-0.017	26.767	-0.695	-0.695	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.781	-0.890	26.888	-22.464	-22.464	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.002	-0.005	19.798	-0.971	-0.971	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.021	-0.027	22.357	-1.114	-1.114	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.726	-0.817	22.370	-24.610	-24.610	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.876	0.926	20.995	24.079	24.079	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.017	-0.003	16.860	-2.477	-2.477	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.880	-0.959	17.362	-31.989	-31.989	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.751	0.861	18.419	23.645	23.645	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.039	-0.020	16.139	-0.833	-0.833	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.004	0.002	14.226	-2.615	-2.615	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.001	0.004	12.735	-3.791	-3.791	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.009	0.003	12.263	-3.795	-3.795	0.000	0.000	0.000	0.000
81	A	82	MET	0	0.008	0.020	10.293	-2.742	-2.742	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.020	-0.002	8.255	-6.117	-6.117	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.913	0.953	7.471	31.108	31.108	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.054	-0.026	7.753	-2.140	-2.140	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.044	-0.018	6.126	-1.855	-1.855	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.003	-0.004	8.124	3.861	3.861	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.016	-0.004	11.633	0.462	0.462	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.016	-0.015	14.696	1.251	1.251	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.769	-0.851	18.033	-24.399	-24.399	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.800	0.899	21.124	22.577	22.577	0.000	0.000	0.000	0.000
93	A	94	TYR	0	0.014	-0.009	18.436	-0.798	-0.798	0.000	0.000	0.000	0.000
94	A	95	ILE	0	0.045	0.020	21.721	1.250	1.250	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.032	-0.025	20.766	0.759	0.759	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.009	-0.024	25.429	1.315	1.315	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.032	0.007	26.902	0.873	0.873	0.000	0.000	0.000	0.000
98	A	99	TYR	0	0.052	0.008	25.627	0.640	0.640	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.010	0.025	29.719	0.823	0.823	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.837	0.906	29.162	20.861	20.861	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.787	-0.871	31.871	-18.574	-18.574	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.028	-0.027	33.562	0.647	0.647	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.030	-0.014	35.446	0.550	0.550	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.711	0.804	35.817	17.078	17.078	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.003	0.003	39.140	0.279	0.279	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.072	-0.024	35.441	0.208	0.208	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.816	-0.916	36.661	-17.277	-17.277	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.032	0.009	31.438	-0.502	-0.502	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.877	-0.933	32.324	-19.185	-19.185	0.000	0.000	0.000	0.000
110	A	111	TRP	0	-0.036	-0.028	32.418	-0.676	-0.676	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.000	-0.007	29.882	-0.535	-0.535	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.897	0.950	28.251	19.937	19.937	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.911	0.966	27.688	20.122	20.122	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.016	0.015	28.660	-0.609	-0.609	0.000	0.000	0.000	0.000
115	A	116	TYR	0	0.009	-0.012	24.577	-0.537	-0.537	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.087	-0.048	23.839	-1.109	-1.109	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.008	0.009	21.898	-0.564	-0.564	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.031	-0.014	19.707	-1.301	-1.301	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.012	0.005	13.683	0.636	0.636	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.868	0.910	17.906	27.863	27.863	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.031	-0.023	15.010	-1.787	-1.787	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.839	-0.898	10.789	-52.023	-52.023	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.029	-0.015	13.495	1.239	1.239	0.000	0.000	0.000	0.000
124	A	125	THR	0	0.040	0.019	15.761	-0.208	-0.208	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.003	0.002	15.747	1.125	1.125	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.019	-0.036	20.786	0.621	0.621	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.026	-0.020	22.706	0.396	0.396	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.841	0.900	26.300	19.455	19.455	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.036	-0.024	29.728	0.117	0.117	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.030	0.016	32.940	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.071	0.022	36.303	-0.114	-0.114	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.807	-0.902	37.489	-14.938	-14.938	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.018	0.004	35.520	0.085	0.085	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.025	-0.004	34.271	-0.131	-0.131	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.003	0.006	35.794	0.056	0.056	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.903	-0.954	39.264	-14.728	-14.728	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.824	0.914	31.281	19.009	19.009	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.005	0.009	35.505	0.025	0.025	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.986	1.008	37.995	14.129	14.129	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.894	0.949	39.503	15.259	15.259	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.087	-0.055	36.784	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.895	0.939	38.774	14.954	14.954	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.775	0.868	34.369	17.370	17.370	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.988	0.990	40.642	13.356	13.356	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.001	0.010	38.836	-0.457	-0.457	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.963	0.980	33.317	18.206	18.206	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.053	0.011	39.190	-0.126	-0.126	0.000	0.000	0.000	0.000
148	A	149	GLN	0	0.058	0.024	35.664	0.020	0.020	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.792	-0.851	34.450	-17.592	-17.592	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.031	0.006	36.670	-0.066	-0.066	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.035	0.029	38.842	0.248	0.248	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.019	-0.019	39.948	0.271	0.271	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.830	-0.884	40.073	-15.330	-15.330	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.011	0.004	39.209	0.198	0.198	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.016	-0.030	41.252	0.323	0.323	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.017	0.009	45.665	0.062	0.062	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.016	0.000	47.747	0.212	0.212	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.038	-0.003	45.673	0.168	0.168	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.014	-0.009	47.477	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.011	-0.015	43.311	-0.224	-0.224	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.873	-0.943	42.648	-14.003	-14.003	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.871	-0.929	43.217	-13.473	-13.473	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.009	0.007	43.433	-0.140	-0.140	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.057	-0.028	35.659	-0.382	-0.382	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.004	-0.006	39.124	-0.471	-0.471	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.937	0.986	40.332	13.693	13.693	0.000	0.000	0.000	0.000
167	A	168	TYR	0	0.012	0.019	34.764	-0.261	-0.261	0.000	0.000	0.000	0.000
168	A	169	GLN	0	-0.014	-0.032	33.665	-0.890	-0.890	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.042	0.038	35.357	-0.488	-0.488	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.008	0.007	36.788	-0.258	-0.258	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.030	-0.014	31.457	-0.401	-0.401	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.056	-0.047	32.338	-0.686	-0.686	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.914	-0.957	32.938	-16.343	-16.343	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.052	-0.019	30.901	-0.164	-0.164	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.019	-0.022	26.774	-0.238	-0.238	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.761	-0.841	29.372	-19.559	-19.559	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.886	0.943	31.724	17.098	17.098	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.004	0.013	27.201	-0.102	-0.102	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.035	-0.013	26.666	-0.727	-0.727	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.935	0.957	26.141	18.714	18.714	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.857	-0.922	26.791	-21.510	-21.510	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.827	-0.888	23.339	-26.679	-26.679	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.043	-0.009	19.506	-0.230	-0.230	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.030	-0.008	21.365	-0.871	-0.871	0.000	0.000	0.000	0.000
185	A	186	ILE	0	0.036	0.019	19.072	0.888	0.888	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.034	-0.023	22.260	0.112	0.112	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.058	-0.023	22.000	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.783	-0.875	25.852	-18.956	-18.956	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.043	0.009	28.847	-0.312	-0.312	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.091	-0.074	29.723	0.487	0.487	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.844	0.931	28.845	20.897	20.897	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.037	0.018	29.760	-0.238	-0.238	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.032	-0.005	27.069	-0.660	-0.660	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.992	0.999	25.226	22.169	22.169	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.848	-0.904	24.712	-21.723	-21.723	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.016	0.015	23.603	-0.949	-0.949	0.000	0.000	0.000	0.000
197	A	198	GLN	0	0.034	0.019	18.620	-2.457	-2.457	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.031	-0.013	20.026	-1.448	-1.448	0.000	0.000	0.000	0.000
199	A	200	GLN	0	-0.012	-0.014	20.441	-0.447	-0.447	0.000	0.000	0.000	0.000
200	A	201	ILE	0	0.003	0.017	16.960	-1.013	-1.013	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.854	0.906	15.822	29.949	29.949	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.924	0.977	15.589	27.427	27.427	0.000	0.000	0.000	0.000
203	A	204	PHE	0	0.034	0.014	16.316	-0.804	-0.804	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.004	-0.007	11.331	-2.149	-2.149	0.000	0.000	0.000	0.000
205	A	206	GLY	0	-0.005	-0.003	11.144	-4.159	-4.159	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.938	-0.958	11.346	-40.685	-40.685	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.012	-0.006	9.808	-2.740	-2.740	0.000	0.000	0.000	0.000
208	A	209	ILE	0	-0.049	-0.033	5.984	-6.969	-6.969	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.926	-0.964	6.620	-68.084	-68.084	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.058	-0.026	6.676	-2.756	-2.756	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)