FMO DATABASE

FMODB ID: G5V81

Calculation Name: 2PQG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PQG

Chain ID: A

ChEMBL ID:

UniProt ID: P25891

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3482243.01857
FMO2-HF: Nuclear repulsion	3378635.907046
FMO2-HF: Total energy	-103607.111523
FMO2-MP2: Total energy	-103907.552391

3D Structure

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:22:LYS)

Summations of interaction energy for fragment #1(A:22: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.
-15.335	-14.023	28.971	-13.976	-16.305	-0.127

Interaction energy analysis for fragmet #1(A:22:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.879 / 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	24	THR	0	-0.013	-0.011	3.738	-1.241	1.064	-0.008	-1.335	-0.962	0.003
4	A	25	GLH	0	-0.041	-0.038	6.116	2.127	2.127	0.000	0.000	0.000	0.000
5	A	26	ILE	0	0.016	-0.007	9.669	-0.067	-0.067	0.000	0.000	0.000	0.000
6	A	27	PHE	0	-0.013	0.000	12.537	0.512	0.512	0.000	0.000	0.000	0.000
7	A	28	PRO	0	0.018	0.021	15.904	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	29	VAL	0	0.031	0.012	18.279	0.475	0.475	0.000	0.000	0.000	0.000
9	A	30	GLU	-1	-0.816	-0.928	20.581	-10.185	-10.185	0.000	0.000	0.000	0.000
10	A	31	ASP	-1	-0.860	-0.918	22.655	-10.543	-10.543	0.000	0.000	0.000	0.000
11	A	32	ALA	0	-0.010	-0.018	24.373	-0.220	-0.220	0.000	0.000	0.000	0.000
12	A	33	ASN	0	-0.058	-0.028	26.178	0.344	0.344	0.000	0.000	0.000	0.000
13	A	34	TYR	0	0.013	0.011	16.524	-0.283	-0.283	0.000	0.000	0.000	0.000
14	A	35	PRO	0	-0.012	0.008	22.929	-0.096	-0.096	0.000	0.000	0.000	0.000
15	A	36	TYR	0	-0.011	-0.032	18.180	-0.453	-0.453	0.000	0.000	0.000	0.000
16	A	37	SER	0	-0.044	-0.062	19.307	-0.762	-0.762	0.000	0.000	0.000	0.000
17	A	38	ALA	0	0.019	0.017	19.999	-0.465	-0.465	0.000	0.000	0.000	0.000
18	A	39	PHE	0	0.003	0.016	12.138	-0.812	-0.812	0.000	0.000	0.000	0.000
19	A	40	ILE	0	-0.003	-0.007	15.295	-0.986	-0.986	0.000	0.000	0.000	0.000
20	A	41	ALA	0	-0.012	-0.002	15.842	-0.733	-0.733	0.000	0.000	0.000	0.000
21	A	42	SER	0	0.000	0.007	13.713	-0.449	-0.449	0.000	0.000	0.000	0.000
22	A	43	VAL	0	0.033	0.012	9.973	-1.270	-1.270	0.000	0.000	0.000	0.000
23	A	44	ARG	1	0.825	0.897	11.651	13.635	13.635	0.000	0.000	0.000	0.000
24	A	45	LYS	1	0.838	0.921	13.448	18.137	18.137	0.000	0.000	0.000	0.000
25	A	46	ASP	-1	-0.779	-0.853	9.585	-21.837	-21.837	0.000	0.000	0.000	0.000
26	A	47	VAL	0	0.023	-0.004	8.843	-2.294	-2.294	0.000	0.000	0.000	0.000
27	A	48	ILE	0	0.023	-0.004	9.974	-0.928	-0.928	0.000	0.000	0.000	0.000
28	A	49	LYS	1	0.833	0.920	10.105	22.798	22.798	0.000	0.000	0.000	0.000
29	A	50	HIS	0	-0.053	-0.021	6.133	-4.370	-4.370	0.000	0.000	0.000	0.000
30	A	51	CYS	0	-0.109	-0.028	9.649	-0.450	-0.450	0.000	0.000	0.000	0.000
31	A	52	THR	0	-0.026	-0.021	12.831	0.169	0.169	0.000	0.000	0.000	0.000
32	A	53	ASP	-1	-0.910	-0.950	16.237	-13.535	-13.535	0.000	0.000	0.000	0.000
33	A	54	HIS	0	0.018	0.006	19.860	-0.269	-0.269	0.000	0.000	0.000	0.000
34	A	55	LYS	1	0.996	0.982	22.114	12.243	12.243	0.000	0.000	0.000	0.000
35	A	56	GLY	0	0.060	0.038	25.769	0.153	0.153	0.000	0.000	0.000	0.000
36	A	57	ILE	0	-0.046	-0.009	21.809	0.396	0.396	0.000	0.000	0.000	0.000
37	A	58	PHE	0	-0.006	-0.007	23.730	-0.105	-0.105	0.000	0.000	0.000	0.000
38	A	59	GLN	0	-0.041	-0.006	19.726	-0.227	-0.227	0.000	0.000	0.000	0.000
39	A	60	PRO	0	0.021	0.009	16.062	-0.184	-0.184	0.000	0.000	0.000	0.000
40	A	61	VAL	0	-0.005	0.004	16.546	-0.173	-0.173	0.000	0.000	0.000	0.000
41	A	62	LEU	0	0.022	0.008	11.134	-0.930	-0.930	0.000	0.000	0.000	0.000
42	A	63	PRO	0	0.030	0.008	8.311	0.929	0.929	0.000	0.000	0.000	0.000
43	A	64	PRO	0	-0.008	0.007	10.821	1.003	1.003	0.000	0.000	0.000	0.000
44	A	65	GLU	-1	-0.798	-0.893	11.265	-21.333	-21.333	0.000	0.000	0.000	0.000
45	A	66	LYS	1	0.841	0.910	8.267	32.311	32.311	0.000	0.000	0.000	0.000
46	A	67	LYS	1	0.957	0.979	11.734	17.841	17.841	0.000	0.000	0.000	0.000
47	A	68	VAL	0	0.018	0.007	7.668	1.339	1.339	0.000	0.000	0.000	0.000
48	A	69	PRO	0	0.002	0.011	6.086	-0.970	-0.970	0.000	0.000	0.000	0.000
49	A	70	GLU	-1	-0.769	-0.856	4.033	-45.001	-44.199	0.000	-0.385	-0.416	-0.002
50	A	71	LEU	0	-0.051	-0.036	1.778	-51.327	-52.323	14.479	-6.690	-6.793	-0.076
51	A	72	TRP	0	0.031	0.004	1.841	11.236	11.531	5.620	-1.528	-4.387	0.003
52	A	73	LEU	0	0.039	0.033	1.917	-11.724	-13.682	8.865	-3.873	-3.034	-0.054
53	A	74	TYR	0	-0.007	-0.009	4.093	1.725	2.502	0.016	-0.163	-0.630	-0.001
54	A	75	THR	0	0.022	-0.012	5.470	0.697	0.697	0.000	0.000	0.000	0.000
55	A	76	GLU	-1	-0.809	-0.865	9.178	-16.377	-16.377	0.000	0.000	0.000	0.000
56	A	77	LEU	0	0.002	0.006	11.199	0.674	0.674	0.000	0.000	0.000	0.000
57	A	78	LYS	1	0.867	0.905	13.966	16.275	16.275	0.000	0.000	0.000	0.000
58	A	79	THR	0	-0.039	-0.041	17.223	0.249	0.249	0.000	0.000	0.000	0.000
59	A	80	ARG	1	0.908	0.966	21.038	9.437	9.437	0.000	0.000	0.000	0.000
60	A	81	THR	0	-0.052	-0.033	22.859	0.424	0.424	0.000	0.000	0.000	0.000
61	A	82	SER	0	0.017	0.008	20.326	-0.134	-0.134	0.000	0.000	0.000	0.000
62	A	83	SER	0	-0.045	-0.041	14.802	0.055	0.055	0.000	0.000	0.000	0.000
63	A	84	ILE	0	0.022	0.019	14.081	0.286	0.286	0.000	0.000	0.000	0.000
64	A	85	THR	0	-0.034	-0.009	7.525	-0.118	-0.118	0.000	0.000	0.000	0.000
65	A	86	LEU	0	-0.012	-0.001	10.326	0.048	0.048	0.000	0.000	0.000	0.000
66	A	87	ALA	0	0.037	0.014	6.691	-1.805	-1.805	0.000	0.000	0.000	0.000
67	A	88	ILE	0	-0.004	-0.009	6.502	1.612	1.612	0.000	0.000	0.000	0.000
68	A	89	ARG	1	0.811	0.875	6.046	21.789	21.789	0.000	0.000	0.000	0.000
69	A	90	MET	0	0.002	-0.001	4.702	2.824	2.911	-0.001	-0.002	-0.083	0.000
70	A	91	ASP	-1	-0.743	-0.835	7.464	-25.336	-25.336	0.000	0.000	0.000	0.000
71	A	92	ASN	0	-0.007	-0.028	10.541	1.770	1.770	0.000	0.000	0.000	0.000
72	A	93	LEU	0	0.002	0.008	9.810	1.779	1.779	0.000	0.000	0.000	0.000
73	A	94	TYR	0	-0.031	-0.034	11.594	1.246	1.246	0.000	0.000	0.000	0.000
74	A	95	LEU	0	-0.006	-0.009	10.822	-1.737	-1.737	0.000	0.000	0.000	0.000
75	A	96	VAL	0	-0.026	-0.007	9.839	0.697	0.697	0.000	0.000	0.000	0.000
76	A	97	GLY	0	0.044	0.010	11.146	1.208	1.208	0.000	0.000	0.000	0.000
77	A	98	PHE	0	-0.039	-0.016	11.157	-0.765	-0.765	0.000	0.000	0.000	0.000
78	A	99	ARG	1	0.932	0.987	10.121	18.497	18.497	0.000	0.000	0.000	0.000
79	A	100	THR	0	0.033	0.013	12.615	0.106	0.106	0.000	0.000	0.000	0.000
80	A	101	PRO	0	0.037	0.010	15.009	-0.647	-0.647	0.000	0.000	0.000	0.000
81	A	102	GLY	0	0.010	0.003	16.471	-0.301	-0.301	0.000	0.000	0.000	0.000
82	A	103	GLY	0	-0.018	-0.002	14.261	0.069	0.069	0.000	0.000	0.000	0.000
83	A	104	VAL	0	-0.023	-0.008	14.694	-0.508	-0.508	0.000	0.000	0.000	0.000
84	A	105	TRP	0	-0.005	-0.002	7.126	0.121	0.121	0.000	0.000	0.000	0.000
85	A	106	TRP	0	-0.014	-0.013	13.832	1.049	1.049	0.000	0.000	0.000	0.000
86	A	107	GLU	-1	-0.723	-0.861	12.588	-21.486	-21.486	0.000	0.000	0.000	0.000
87	A	108	PHE	0	-0.027	-0.011	15.036	1.053	1.053	0.000	0.000	0.000	0.000
88	A	109	GLY	0	0.007	0.005	17.376	-0.655	-0.655	0.000	0.000	0.000	0.000
89	A	110	LYS	1	0.814	0.891	20.008	13.062	13.062	0.000	0.000	0.000	0.000
90	A	111	ASP	-1	-0.836	-0.932	22.251	-12.821	-12.821	0.000	0.000	0.000	0.000
91	A	112	GLY	0	-0.002	0.001	23.294	0.452	0.452	0.000	0.000	0.000	0.000
92	A	113	ASP	-1	-0.851	-0.891	19.276	-13.904	-13.904	0.000	0.000	0.000	0.000
93	A	114	THR	0	-0.044	-0.037	15.681	0.069	0.069	0.000	0.000	0.000	0.000
94	A	115	HIS	1	0.811	0.901	13.861	16.743	16.743	0.000	0.000	0.000	0.000
95	A	116	LEU	0	-0.035	-0.022	9.895	-0.808	-0.808	0.000	0.000	0.000	0.000
96	A	117	LEU	0	-0.033	-0.011	8.226	-2.774	-2.774	0.000	0.000	0.000	0.000
97	A	118	GLY	0	0.044	0.015	9.629	0.634	0.634	0.000	0.000	0.000	0.000
98	A	119	ASP	-1	-0.888	-0.951	10.148	-22.916	-22.916	0.000	0.000	0.000	0.000
99	A	120	ASN	0	-0.051	-0.015	13.297	1.333	1.333	0.000	0.000	0.000	0.000
100	A	121	PRO	0	-0.018	0.009	13.319	0.852	0.852	0.000	0.000	0.000	0.000
101	A	122	ARG	1	0.922	0.953	15.415	13.690	13.690	0.000	0.000	0.000	0.000
102	A	123	TRP	0	-0.011	0.002	16.647	-0.595	-0.595	0.000	0.000	0.000	0.000
103	A	124	LEU	0	-0.050	-0.034	17.549	0.603	0.603	0.000	0.000	0.000	0.000
104	A	125	GLY	0	0.004	0.016	20.987	0.568	0.568	0.000	0.000	0.000	0.000
105	A	126	PHE	0	-0.009	-0.009	21.347	0.388	0.388	0.000	0.000	0.000	0.000
106	A	127	GLY	0	0.030	0.011	19.982	-0.624	-0.624	0.000	0.000	0.000	0.000
107	A	128	GLY	0	0.074	0.016	17.837	0.211	0.211	0.000	0.000	0.000	0.000
108	A	129	ARG	1	0.819	0.915	18.915	13.514	13.514	0.000	0.000	0.000	0.000
109	A	130	TYR	0	0.034	-0.035	19.872	0.435	0.435	0.000	0.000	0.000	0.000
110	A	131	GLN	0	0.035	0.009	23.777	0.013	0.013	0.000	0.000	0.000	0.000
111	A	132	ASP	-1	-0.815	-0.883	22.320	-12.602	-12.602	0.000	0.000	0.000	0.000
112	A	133	LEU	0	-0.066	-0.022	19.900	0.203	0.203	0.000	0.000	0.000	0.000
113	A	134	ILE	0	0.011	-0.008	24.492	0.239	0.239	0.000	0.000	0.000	0.000
114	A	135	GLY	0	0.018	0.020	27.683	0.371	0.371	0.000	0.000	0.000	0.000
115	A	136	ASN	0	-0.030	-0.032	29.473	-0.214	-0.214	0.000	0.000	0.000	0.000
116	A	137	LYS	1	0.972	1.004	30.477	8.881	8.881	0.000	0.000	0.000	0.000
117	A	138	GLY	0	0.036	0.021	29.232	-0.329	-0.329	0.000	0.000	0.000	0.000
118	A	139	LEU	0	0.000	-0.006	23.194	0.087	0.087	0.000	0.000	0.000	0.000
119	A	140	GLU	-1	-0.871	-0.931	27.183	-9.479	-9.479	0.000	0.000	0.000	0.000
120	A	141	THR	0	-0.074	-0.048	29.729	0.166	0.166	0.000	0.000	0.000	0.000
121	A	142	VAL	0	-0.028	-0.009	23.444	0.026	0.026	0.000	0.000	0.000	0.000
122	A	143	THR	0	0.001	0.004	26.567	-0.153	-0.153	0.000	0.000	0.000	0.000
123	A	144	MET	0	-0.048	-0.020	23.200	-0.552	-0.552	0.000	0.000	0.000	0.000
124	A	145	GLY	0	0.070	0.022	23.992	0.413	0.413	0.000	0.000	0.000	0.000
125	A	146	ARG	1	0.823	0.898	23.132	10.784	10.784	0.000	0.000	0.000	0.000
126	A	147	ALA	0	0.046	0.029	24.155	-0.209	-0.209	0.000	0.000	0.000	0.000
127	A	148	GLU	-1	-0.769	-0.855	24.897	-9.966	-9.966	0.000	0.000	0.000	0.000
128	A	149	MET	0	-0.005	-0.003	18.079	-0.314	-0.314	0.000	0.000	0.000	0.000
129	A	150	THR	0	-0.004	-0.016	20.996	-0.362	-0.362	0.000	0.000	0.000	0.000
130	A	151	ARG	1	0.880	0.918	22.969	9.438	9.438	0.000	0.000	0.000	0.000
131	A	152	ALA	0	0.016	0.006	20.499	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	153	VAL	0	-0.003	-0.002	17.122	-0.246	-0.246	0.000	0.000	0.000	0.000
133	A	154	ASN	0	0.041	0.023	19.441	-0.417	-0.417	0.000	0.000	0.000	0.000
134	A	155	ASP	-1	-0.809	-0.880	22.296	-10.104	-10.104	0.000	0.000	0.000	0.000
135	A	156	LEU	0	-0.038	-0.017	17.730	0.005	0.005	0.000	0.000	0.000	0.000
136	A	157	ALA	0	-0.010	-0.012	18.314	-0.323	-0.323	0.000	0.000	0.000	0.000
137	A	158	LYS	1	0.866	0.923	19.312	10.245	10.245	0.000	0.000	0.000	0.000
138	A	159	LYS	1	0.824	0.944	19.754	12.848	12.848	0.000	0.000	0.000	0.000
139	A	160	LYS	1	0.911	0.964	21.825	10.092	10.092	0.000	0.000	0.000	0.000
140	A	161	LYS	1	0.937	0.948	23.963	10.334	10.334	0.000	0.000	0.000	0.000
141	A	162	MET	0	-0.025	-0.016	25.023	0.061	0.061	0.000	0.000	0.000	0.000
142	A	163	ALA	0	0.005	-0.019	28.734	-0.211	-0.211	0.000	0.000	0.000	0.000
143	A	164	THR	0	0.014	0.029	31.509	0.162	0.162	0.000	0.000	0.000	0.000
144	A	165	LEU	0	-0.032	-0.026	32.657	-0.180	-0.180	0.000	0.000	0.000	0.000
145	A	166	GLU	-1	-0.865	-0.921	36.102	-7.751	-7.751	0.000	0.000	0.000	0.000
146	A	167	GLU	-1	-0.853	-0.963	39.697	-7.368	-7.368	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.975	-0.979	42.176	-6.634	-6.634	0.000	0.000	0.000	0.000
148	A	169	GLU	-1	-0.908	-0.934	41.618	-6.607	-6.607	0.000	0.000	0.000	0.000
149	A	170	VAL	0	0.016	0.000	44.223	0.067	0.067	0.000	0.000	0.000	0.000
150	A	171	GLN	0	0.015	-0.008	44.298	-0.110	-0.110	0.000	0.000	0.000	0.000
151	A	172	MET	0	-0.091	-0.021	43.692	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	173	GLN	0	-0.077	-0.059	39.788	-0.070	-0.070	0.000	0.000	0.000	0.000
153	A	174	MET	0	-0.093	-0.065	33.295	-0.149	-0.149	0.000	0.000	0.000	0.000
154	A	175	GLN	0	-0.008	0.010	38.087	-0.108	-0.108	0.000	0.000	0.000	0.000
155	A	176	MET	0	-0.010	0.009	37.171	-0.085	-0.085	0.000	0.000	0.000	0.000
156	A	177	PRO	0	0.008	0.015	42.945	0.114	0.114	0.000	0.000	0.000	0.000
157	A	178	GLU	-1	-0.853	-0.937	46.476	-5.981	-5.981	0.000	0.000	0.000	0.000
158	A	179	ALA	0	-0.022	-0.004	44.708	0.034	0.034	0.000	0.000	0.000	0.000
159	A	180	ALA	0	-0.006	-0.014	44.061	-0.181	-0.181	0.000	0.000	0.000	0.000
160	A	181	ASP	-1	-0.909	-0.951	43.300	-6.734	-6.734	0.000	0.000	0.000	0.000
161	A	182	LEU	0	-0.057	-0.022	38.540	-0.205	-0.205	0.000	0.000	0.000	0.000
162	A	183	ALA	0	0.072	0.039	39.057	-0.227	-0.227	0.000	0.000	0.000	0.000
163	A	184	ALA	0	-0.027	-0.006	38.839	-0.212	-0.212	0.000	0.000	0.000	0.000
164	A	185	ALA	0	-0.027	-0.019	37.010	-0.221	-0.221	0.000	0.000	0.000	0.000
165	A	186	ALA	0	-0.014	-0.005	34.696	-0.290	-0.290	0.000	0.000	0.000	0.000
166	A	187	ALA	0	-0.005	-0.010	33.901	-0.292	-0.292	0.000	0.000	0.000	0.000
167	A	188	ALA	0	-0.033	-0.006	34.345	-0.212	-0.212	0.000	0.000	0.000	0.000
168	A	189	ASP	-1	-0.843	-0.918	29.018	-10.321	-10.321	0.000	0.000	0.000	0.000
169	A	190	PRO	0	0.069	0.044	29.483	-0.163	-0.163	0.000	0.000	0.000	0.000
170	A	191	GLN	0	-0.033	-0.023	24.981	-0.357	-0.357	0.000	0.000	0.000	0.000
171	A	192	ALA	0	0.064	0.046	25.865	-0.391	-0.391	0.000	0.000	0.000	0.000
172	A	193	ASP	-1	-0.798	-0.891	26.165	-10.584	-10.584	0.000	0.000	0.000	0.000
173	A	194	THR	0	-0.014	-0.012	21.266	-0.329	-0.329	0.000	0.000	0.000	0.000
174	A	195	LYS	1	0.828	0.914	21.979	9.970	9.970	0.000	0.000	0.000	0.000
175	A	196	SER	0	-0.003	0.006	22.920	-0.358	-0.358	0.000	0.000	0.000	0.000
176	A	197	LYS	1	0.748	0.847	21.423	10.360	10.360	0.000	0.000	0.000	0.000
177	A	198	LEU	0	0.016	0.005	16.647	-0.410	-0.410	0.000	0.000	0.000	0.000
178	A	199	VAL	0	0.010	0.002	18.766	-0.500	-0.500	0.000	0.000	0.000	0.000
179	A	200	LYS	1	0.843	0.915	20.816	10.271	10.271	0.000	0.000	0.000	0.000
180	A	201	LEU	0	0.001	0.005	16.116	-0.169	-0.169	0.000	0.000	0.000	0.000
181	A	202	VAL	0	-0.003	0.006	15.875	-0.692	-0.692	0.000	0.000	0.000	0.000
182	A	203	VAL	0	0.018	-0.003	17.143	-0.352	-0.352	0.000	0.000	0.000	0.000
183	A	204	MET	0	0.011	0.017	18.868	0.023	0.023	0.000	0.000	0.000	0.000
184	A	205	VAL	0	0.011	0.023	12.316	-0.103	-0.103	0.000	0.000	0.000	0.000
185	A	206	CYS	0	-0.024	0.012	12.301	-0.364	-0.364	0.000	0.000	0.000	0.000
186	A	207	GLU	-1	-0.758	-0.854	14.527	-14.895	-14.895	0.000	0.000	0.000	0.000
187	A	208	GLY	0	0.026	0.020	17.803	0.319	0.319	0.000	0.000	0.000	0.000
188	A	209	LEU	0	-0.005	0.000	11.367	0.207	0.207	0.000	0.000	0.000	0.000
189	A	210	ARG	1	0.823	0.915	15.435	17.165	17.165	0.000	0.000	0.000	0.000
190	A	211	PHE	0	0.026	0.017	17.335	0.509	0.509	0.000	0.000	0.000	0.000
191	A	212	ASN	0	-0.005	-0.001	20.862	0.446	0.446	0.000	0.000	0.000	0.000
192	A	213	THR	0	0.005	0.002	22.702	0.449	0.449	0.000	0.000	0.000	0.000
193	A	214	VAL	0	0.009	0.025	20.901	0.417	0.417	0.000	0.000	0.000	0.000
194	A	215	SER	0	0.057	0.023	20.051	0.175	0.175	0.000	0.000	0.000	0.000
195	A	216	ARG	1	0.809	0.904	21.951	10.874	10.874	0.000	0.000	0.000	0.000
196	A	217	THR	0	0.000	-0.001	25.640	0.377	0.377	0.000	0.000	0.000	0.000
197	A	218	VAL	0	0.008	-0.003	21.402	0.258	0.258	0.000	0.000	0.000	0.000
198	A	219	ASP	-1	-0.797	-0.886	23.561	-11.198	-11.198	0.000	0.000	0.000	0.000
199	A	220	ALA	0	-0.014	-0.002	24.903	0.259	0.259	0.000	0.000	0.000	0.000
200	A	221	GLY	0	0.036	0.026	27.767	0.341	0.341	0.000	0.000	0.000	0.000
201	A	222	PHE	0	-0.036	-0.003	20.993	0.086	0.086	0.000	0.000	0.000	0.000
202	A	223	ASN	0	0.037	0.006	26.311	-0.240	-0.240	0.000	0.000	0.000	0.000
203	A	224	SER	0	-0.007	0.001	28.966	0.333	0.333	0.000	0.000	0.000	0.000
204	A	225	GLN	0	0.008	-0.006	31.208	-0.080	-0.080	0.000	0.000	0.000	0.000
205	A	226	HIS	0	-0.005	-0.009	33.416	-0.057	-0.057	0.000	0.000	0.000	0.000
206	A	227	GLY	0	-0.025	0.012	29.254	-0.081	-0.081	0.000	0.000	0.000	0.000
207	A	228	VAL	0	-0.022	-0.007	26.970	0.230	0.230	0.000	0.000	0.000	0.000
208	A	229	THR	0	0.010	0.010	27.939	-0.232	-0.232	0.000	0.000	0.000	0.000
209	A	230	LEU	0	-0.003	0.000	23.994	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	231	THR	0	0.056	-0.001	28.452	0.255	0.255	0.000	0.000	0.000	0.000
211	A	232	VAL	0	0.054	0.015	30.293	-0.272	-0.272	0.000	0.000	0.000	0.000
212	A	233	THR	0	-0.022	-0.013	31.292	-0.152	-0.152	0.000	0.000	0.000	0.000
213	A	234	GLN	0	0.027	0.033	27.212	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	235	GLY	0	0.048	0.024	26.614	-0.421	-0.421	0.000	0.000	0.000	0.000
215	A	236	LYS	1	0.941	0.967	26.697	8.471	8.471	0.000	0.000	0.000	0.000
216	A	237	GLN	0	-0.018	-0.019	26.729	-0.399	-0.399	0.000	0.000	0.000	0.000
217	A	238	VAL	0	0.021	0.016	21.500	-0.374	-0.374	0.000	0.000	0.000	0.000
218	A	239	GLN	0	-0.038	-0.023	22.679	-0.344	-0.344	0.000	0.000	0.000	0.000
219	A	240	LYS	1	0.856	0.926	24.727	11.091	11.091	0.000	0.000	0.000	0.000
220	A	241	TRP	0	0.064	0.039	14.999	0.018	0.018	0.000	0.000	0.000	0.000
221	A	242	ASP	-1	-0.807	-0.900	19.642	-15.373	-15.373	0.000	0.000	0.000	0.000
222	A	243	ARG	1	0.848	0.932	21.638	10.309	10.309	0.000	0.000	0.000	0.000
223	A	244	ILE	0	0.043	0.015	23.003	0.239	0.239	0.000	0.000	0.000	0.000
224	A	245	SER	0	0.010	-0.004	20.061	-0.214	-0.214	0.000	0.000	0.000	0.000
225	A	246	LYS	1	0.815	0.913	22.163	13.655	13.655	0.000	0.000	0.000	0.000
226	A	247	ALA	0	0.032	0.019	24.687	0.175	0.175	0.000	0.000	0.000	0.000
227	A	248	ALA	0	-0.026	-0.013	23.370	0.284	0.284	0.000	0.000	0.000	0.000
228	A	249	PHE	0	0.055	0.007	19.729	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	250	GLU	-1	-0.903	-0.945	25.435	-9.784	-9.784	0.000	0.000	0.000	0.000
230	A	251	TRP	0	-0.047	-0.050	28.345	0.097	0.097	0.000	0.000	0.000	0.000
231	A	252	ALA	0	-0.056	-0.024	26.414	0.158	0.158	0.000	0.000	0.000	0.000
232	A	253	ASP	-1	-0.895	-0.937	28.560	-10.669	-10.669	0.000	0.000	0.000	0.000
233	A	254	HIS	0	0.000	-0.001	31.101	0.550	0.550	0.000	0.000	0.000	0.000
234	A	255	PRO	0	-0.036	-0.025	32.290	0.031	0.031	0.000	0.000	0.000	0.000
235	A	256	THR	0	-0.028	-0.018	33.423	0.016	0.016	0.000	0.000	0.000	0.000
236	A	257	ALA	0	0.017	0.022	33.969	0.240	0.240	0.000	0.000	0.000	0.000
237	A	258	VAL	0	0.018	0.012	35.141	-0.165	-0.165	0.000	0.000	0.000	0.000
238	A	259	ILE	0	0.033	0.028	30.596	0.088	0.088	0.000	0.000	0.000	0.000
239	A	260	PRO	0	0.065	0.034	34.423	-0.036	-0.036	0.000	0.000	0.000	0.000
240	A	261	ASP	-1	-0.821	-0.933	31.281	-9.525	-9.525	0.000	0.000	0.000	0.000
241	A	262	MET	0	-0.082	-0.008	27.841	-0.403	-0.403	0.000	0.000	0.000	0.000
242	A	263	GLN	0	0.097	0.047	32.038	0.008	0.008	0.000	0.000	0.000	0.000
243	A	264	LYS	1	0.832	0.916	34.368	8.908	8.908	0.000	0.000	0.000	0.000
244	A	265	LEU	0	-0.087	-0.043	28.795	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	266	GLY	0	0.000	-0.002	32.404	-0.150	-0.150	0.000	0.000	0.000	0.000
246	A	267	ILE	0	-0.064	-0.019	28.471	0.075	0.075	0.000	0.000	0.000	0.000
247	A	268	LYS	1	0.827	0.876	32.735	8.426	8.426	0.000	0.000	0.000	0.000
248	A	269	ASP	-1	-0.779	-0.890	33.255	-9.007	-9.007	0.000	0.000	0.000	0.000
249	A	270	LYS	1	0.899	0.938	28.403	10.433	10.433	0.000	0.000	0.000	0.000
250	A	271	ASN	0	-0.025	-0.021	28.818	-0.516	-0.516	0.000	0.000	0.000	0.000
251	A	272	GLU	-1	-0.800	-0.876	30.154	-8.952	-8.952	0.000	0.000	0.000	0.000
252	A	273	ALA	0	0.017	0.012	26.422	-0.215	-0.215	0.000	0.000	0.000	0.000
253	A	274	ALA	0	0.032	0.023	25.509	-0.476	-0.476	0.000	0.000	0.000	0.000
254	A	275	ARG	1	0.902	0.975	25.838	9.376	9.376	0.000	0.000	0.000	0.000
255	A	276	ILE	0	0.015	0.007	25.250	0.141	0.141	0.000	0.000	0.000	0.000
256	A	277	VAL	0	0.016	-0.001	21.287	-0.307	-0.307	0.000	0.000	0.000	0.000
257	A	278	ALA	0	-0.057	-0.036	18.964	0.399	0.399	0.000	0.000	0.000	0.000
258	A	279	LEU	0	0.025	0.011	13.608	-0.353	-0.353	0.000	0.000	0.000	0.000
259	A	280	VAL	0	-0.020	-0.003	17.311	0.466	0.466	0.000	0.000	0.000	0.000
260	A	281	LYS	1	0.846	0.917	15.833	16.366	16.366	0.000	0.000	0.000	0.000
261	A	282	ASN	0	0.009	-0.011	14.961	2.057	2.057	0.000	0.000	0.000	0.000
262	A	283	GLN	0	-0.016	-0.006	17.186	0.254	0.254	0.000	0.000	0.000	0.000
263	A	284	THR	0	-0.030	0.004	16.071	0.266	0.266	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:LYS)