FMO DATABASE

FMODB ID: 537MZ

Calculation Name: 2VLD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VLD

Chain ID: A

ChEMBL ID:

UniProt ID: Q9V2E8

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	233
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2554385.294779
FMO2-HF: Nuclear repulsion	2461408.185592
FMO2-HF: Total energy	-92977.109187
FMO2-MP2: Total energy	-93250.603849

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: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.
-4.018	0.405	2.811	-2.12	-5.114	-0.008

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 : 0 / q_Mulliken : 0.034 / q_NPA : 0.010

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	LYS	1	0.921	0.956	3.038	-1.492	0.996	0.132	-1.263	-1.357	-0.003
4	A	4	VAL	0	0.010	0.025	5.605	0.277	0.277	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.020	-0.001	2.326	-0.690	-0.322	2.486	-0.501	-2.354	-0.004
6	A	6	ILE	0	0.018	0.004	5.181	-0.200	-0.167	-0.001	-0.003	-0.029	0.000
7	A	7	LYS	1	0.964	0.977	8.571	-0.763	-0.763	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-1.003	-1.001	11.008	0.466	0.466	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.040	0.012	14.290	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.075	-0.003	13.545	0.061	0.061	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.063	0.034	15.351	-0.070	-0.070	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.899	-0.981	16.508	0.258	0.258	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.946	-0.972	16.043	0.361	0.361	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.874	-0.947	12.390	0.624	0.624	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.007	-0.002	12.337	0.075	0.075	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.954	0.976	13.274	-0.224	-0.224	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.900	-0.934	9.916	0.788	0.788	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.038	-0.027	7.651	0.133	0.133	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.046	-0.025	9.594	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.857	-0.917	11.383	0.199	0.199	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.070	-0.033	3.741	-0.634	-0.117	0.137	-0.131	-0.523	0.000
22	A	22	ALA	0	-0.022	-0.025	7.312	-0.205	-0.205	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.950	-0.967	9.293	-0.171	-0.171	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.845	0.927	6.818	0.341	0.341	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.067	-0.054	3.784	-0.978	-0.544	0.008	-0.102	-0.340	-0.001
26	A	26	GLY	0	0.029	0.042	7.335	-0.136	-0.136	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.036	-0.020	8.883	-0.072	-0.072	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.047	-0.026	9.699	0.060	0.060	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.019	0.014	11.155	0.068	0.068	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.027	-0.022	12.673	-0.079	-0.079	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.007	0.002	14.026	0.060	0.060	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.018	-0.017	14.627	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.030	0.001	18.752	0.030	0.030	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.937	1.007	21.303	-0.173	-0.173	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.050	-0.004	23.953	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.960	0.976	26.018	-0.112	-0.112	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.039	-0.008	27.004	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	HIS	0	0.013	0.002	29.217	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.049	-0.046	30.298	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.950	-0.979	32.488	0.046	0.046	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.066	0.030	33.608	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.891	0.959	35.592	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.017	-0.017	38.428	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.975	0.986	37.184	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.041	-0.016	35.255	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.877	-0.936	33.595	0.071	0.071	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.076	-0.034	30.466	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.039	0.015	32.017	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.886	-0.956	29.951	0.133	0.133	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.039	-0.023	28.655	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.855	-0.927	24.942	0.173	0.173	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.749	0.855	24.053	-0.127	-0.127	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.010	0.007	18.914	0.020	0.020	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.003	0.005	19.135	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.032	-0.014	16.974	0.021	0.021	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.020	0.004	15.979	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.951	0.967	15.507	0.057	0.057	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.082	0.042	12.859	0.026	0.026	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.822	-0.903	15.293	-0.085	-0.085	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.016	0.001	18.485	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.096	-0.046	20.308	0.017	0.017	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.027	0.020	20.099	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.035	-0.027	21.344	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.049	0.041	22.047	0.017	0.017	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.027	0.014	23.455	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.118	0.066	24.828	0.020	0.020	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.026	-0.028	27.058	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.960	0.974	28.004	-0.076	-0.076	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.945	0.987	30.719	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	70	ARG	1	1.004	1.016	29.417	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.934	-0.983	28.527	0.024	0.024	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.030	0.001	26.027	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.044	-0.037	27.930	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.002	-0.008	28.125	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.014	-0.012	26.113	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.043	0.007	25.162	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.018	0.006	24.774	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.067	0.038	22.756	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.054	-0.025	22.642	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.080	-0.042	23.717	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.946	0.972	18.737	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.062	0.020	18.237	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.056	-0.033	20.082	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.036	0.008	17.961	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.856	0.914	20.582	-0.119	-0.119	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.783	-0.862	21.931	0.181	0.181	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.026	-0.009	23.516	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.016	-0.001	19.733	0.014	0.014	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.073	-0.025	21.858	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.013	0.000	21.572	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.007	-0.006	24.385	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.048	0.038	26.533	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.971	0.981	28.454	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.935	0.958	25.263	0.046	0.046	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.983	0.965	31.620	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.017	0.056	33.866	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.071	-0.055	31.864	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.896	-0.936	31.217	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.873	0.932	28.795	-0.074	-0.074	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.007	0.008	26.014	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.891	-0.957	26.155	0.102	0.102	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.004	-0.006	22.366	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.811	-0.915	24.133	0.127	0.127	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.034	-0.032	19.620	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.002	0.016	23.754	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.904	-0.962	23.031	0.254	0.254	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.031	-0.009	17.816	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.022	-0.018	18.756	0.026	0.026	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.008	0.000	13.937	0.052	0.052	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.009	0.024	10.420	-0.066	-0.066	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.004	-0.007	9.382	0.102	0.102	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.010	0.011	6.403	-0.111	-0.111	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.039	-0.037	7.327	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.006	0.001	3.453	-0.647	-0.064	0.049	-0.120	-0.511	0.000
115	A	115	ALA	0	-0.080	-0.041	7.542	-0.266	-0.266	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.910	-0.961	10.811	-0.813	-0.813	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.888	-0.930	12.461	-0.311	-0.311	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.088	-0.048	15.734	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.903	-0.946	18.711	-0.294	-0.294	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.924	-0.972	21.250	-0.149	-0.149	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.031	-0.004	24.328	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.012	-0.007	26.045	0.017	0.017	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.051	-0.046	29.018	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.006	0.012	31.785	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.064	0.031	35.048	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.026	-0.021	35.666	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.830	-0.945	34.724	-0.083	-0.083	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.046	0.027	38.902	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.907	-0.967	41.037	-0.068	-0.068	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.039	-0.006	39.501	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.026	0.016	43.023	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.001	-0.005	45.039	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.039	0.030	46.024	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.016	-0.004	44.962	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.048	-0.043	47.812	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.978	-0.955	50.940	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.022	-0.029	51.894	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.025	0.020	51.945	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.935	0.969	52.429	0.033	0.033	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.060	-0.027	48.427	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.023	0.005	46.711	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.807	-0.896	49.838	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.974	-0.975	53.265	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.017	-0.016	56.985	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.044	0.025	49.404	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.907	0.938	54.814	0.026	0.026	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.008	0.031	50.362	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.030	-0.020	51.221	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.018	-0.030	48.678	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.929	0.949	45.252	0.044	0.044	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.953	-0.973	40.466	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.896	0.962	43.231	0.024	0.024	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.018	-0.018	43.554	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.019	0.005	43.017	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.965	0.987	43.947	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	HIS	0	-0.005	0.000	40.143	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.022	-0.031	39.260	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.029	-0.003	39.064	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.018	0.028	39.796	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.783	-0.872	38.852	-0.054	-0.054	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.002	-0.006	41.852	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.015	0.005	45.471	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.013	-0.010	48.031	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.024	0.021	51.480	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.787	-0.894	53.628	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.969	0.980	55.358	0.023	0.023	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.955	-0.973	58.051	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.040	-0.012	58.388	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.013	-0.003	53.787	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.017	0.007	49.737	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.017	-0.002	48.378	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.010	-0.012	43.319	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.024	-0.017	44.040	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.823	-0.914	36.572	-0.052	-0.052	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.063	-0.050	39.402	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.919	0.980	32.751	0.068	0.068	0.000	0.000	0.000	0.000
177	A	177	ARG	1	1.009	0.995	31.182	0.111	0.111	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.868	0.931	28.635	0.151	0.151	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.948	0.965	31.425	0.122	0.122	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.048	0.025	31.873	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.849	-0.935	28.654	-0.094	-0.094	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.006	-0.018	29.591	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	HIS	0	0.025	0.025	28.848	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.004	0.002	30.989	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.003	0.012	33.812	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.007	-0.004	33.226	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.103	-0.043	32.927	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.008	0.007	35.584	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.819	0.905	38.117	0.013	0.013	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.935	0.984	34.583	0.026	0.026	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.028	-0.016	36.888	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.028	0.009	41.852	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.824	-0.919	41.800	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.044	-0.018	42.995	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.026	-0.006	44.857	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.939	0.990	46.234	0.014	0.014	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-1.008	-0.995	46.417	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-1.046	-1.020	49.351	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.055	-0.046	51.001	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.014	0.013	52.683	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.918	-0.979	50.265	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.055	-0.018	51.854	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.014	0.000	47.799	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.759	0.833	48.562	0.027	0.027	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.046	0.014	44.396	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.022	-0.002	44.549	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.001	-0.018	36.955	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.028	-0.014	40.945	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.030	0.014	36.925	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.026	0.039	36.435	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.083	-0.053	36.048	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.010	0.024	34.983	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.044	-0.013	30.540	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.862	-0.940	33.504	-0.056	-0.056	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.007	-0.012	32.675	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.007	0.009	33.711	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.962	0.978	35.430	0.054	0.054	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.943	0.967	36.485	0.039	0.039	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.021	-0.016	34.592	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.029	0.019	37.894	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.900	-0.946	40.720	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.836	0.911	36.115	0.019	0.019	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.864	-0.920	39.954	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.002	0.019	42.698	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.059	-0.022	40.899	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.832	-0.914	44.384	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.019	-0.025	39.331	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.879	0.930	43.060	0.046	0.046	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.940	0.976	42.119	0.068	0.068	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.004	-0.021	42.089	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.924	-0.964	39.591	-0.092	-0.092	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.013	-0.016	37.138	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.012	0.014	40.249	-0.004	-0.004	0.000	0.000	0.000	0.000

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