FMO DATABASE

FMODB ID: V21Z1

Calculation Name: 1R8G-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R8G

Chain ID: A

ChEMBL ID:

UniProt ID: P77213

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	356
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5793350.807212
FMO2-HF: Nuclear repulsion	5654110.636239
FMO2-HF: Total energy	-139240.170972
FMO2-MP2: Total energy	-139643.30139

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:2:ACE )

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

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.
-0.571	0.374	-0.006	-0.431	-0.508	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.018

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].
3	A	4	PRO	0	-0.036	0.003	3.861	0.824	1.681	-0.006	-0.407	-0.443
4	A	5	ASP	-1	-0.839	-0.918	6.983	-0.268	-0.268	0.000	0.000	0.000
5	A	6	PHE	0	-0.109	-0.054	9.634	-0.065	-0.065	0.000	0.000	0.000
6	A	7	HIS	0	-0.006	-0.003	12.018	0.080	0.080	0.000	0.000	0.000
7	A	8	VAL	0	-0.026	-0.006	14.796	0.014	0.014	0.000	0.000	0.000
8	A	9	SER	0	-0.048	-0.023	18.116	0.016	0.016	0.000	0.000	0.000
9	A	10	GLU	-1	-0.925	-0.964	20.500	-0.097	-0.097	0.000	0.000	0.000
10	A	11	PRO	0	-0.029	-0.032	23.978	-0.009	-0.009	0.000	0.000	0.000
11	A	12	PHE	0	-0.007	-0.011	25.106	0.006	0.006	0.000	0.000	0.000
12	A	13	THR	0	0.004	0.031	22.690	0.005	0.005	0.000	0.000	0.000
13	A	14	LEU	0	0.031	0.004	25.018	-0.007	-0.007	0.000	0.000	0.000
14	A	15	GLY	0	0.015	0.032	24.354	0.004	0.004	0.000	0.000	0.000
15	A	16	ILE	0	-0.052	-0.026	25.355	-0.004	-0.004	0.000	0.000	0.000
16	A	17	GLU	-1	-0.786	-0.891	22.438	-0.214	-0.214	0.000	0.000	0.000
17	A	18	LEU	0	-0.043	-0.040	26.749	0.004	0.004	0.000	0.000	0.000
18	A	19	GLU	-1	-0.800	-0.885	25.770	-0.141	-0.141	0.000	0.000	0.000
19	A	20	MET	0	-0.024	-0.005	30.012	0.004	0.004	0.000	0.000	0.000
20	A	21	GLN	0	-0.027	-0.013	33.535	0.003	0.003	0.000	0.000	0.000
21	A	22	VAL	0	0.030	0.016	35.211	0.003	0.003	0.000	0.000	0.000
22	A	23	VAL	0	-0.015	-0.014	37.774	0.001	0.001	0.000	0.000	0.000
23	A	24	ASN	0	0.051	0.012	41.072	0.001	0.001	0.000	0.000	0.000
24	A	25	PRO	0	-0.040	0.022	43.866	0.002	0.002	0.000	0.000	0.000
25	A	26	PRO	0	0.014	-0.019	47.410	0.001	0.001	0.000	0.000	0.000
26	A	27	GLY	0	-0.006	-0.002	48.274	0.001	0.001	0.000	0.000	0.000
27	A	28	TYR	0	-0.059	-0.045	45.158	0.001	0.001	0.000	0.000	0.000
28	A	29	ASP	-1	-0.851	-0.923	42.536	-0.047	-0.047	0.000	0.000	0.000
29	A	30	LEU	0	-0.091	-0.051	35.608	0.000	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.028	0.006	38.135	0.004	0.004	0.000	0.000	0.000
31	A	32	GLN	0	-0.035	-0.037	36.598	-0.005	-0.005	0.000	0.000	0.000
32	A	33	ASP	-1	-0.940	-0.954	36.737	-0.052	-0.052	0.000	0.000	0.000
33	A	34	SER	0	-0.079	-0.102	34.898	0.000	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.058	0.044	33.406	-0.001	-0.001	0.000	0.000	0.000
35	A	36	MET	0	-0.044	-0.025	34.501	-0.001	-0.001	0.000	0.000	0.000
36	A	37	LEU	0	0.024	0.008	36.122	0.002	0.002	0.000	0.000	0.000
37	A	38	ILE	0	0.088	0.048	30.243	0.000	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.928	-1.009	33.844	-0.071	-0.071	0.000	0.000	0.000
39	A	40	ALA	0	-0.081	-0.032	36.014	0.005	0.005	0.000	0.000	0.000
40	A	41	VAL	0	-0.025	-0.022	34.075	0.003	0.003	0.000	0.000	0.000
41	A	42	LYS	1	0.948	1.041	33.442	0.065	0.065	0.000	0.000	0.000
42	A	43	ASN	0	-0.106	-0.076	34.419	-0.002	-0.002	0.000	0.000	0.000
43	A	44	LYS	1	0.796	0.914	36.066	0.057	0.057	0.000	0.000	0.000
44	A	45	ILE	0	0.089	0.043	32.427	0.002	0.002	0.000	0.000	0.000
45	A	46	THR	0	-0.061	-0.022	33.653	-0.002	-0.002	0.000	0.000	0.000
46	A	47	ALA	0	-0.013	-0.002	31.417	-0.002	-0.002	0.000	0.000	0.000
47	A	48	GLY	0	-0.010	-0.007	28.793	0.004	0.004	0.000	0.000	0.000
48	A	49	GLU	-1	-0.965	-0.985	25.030	-0.155	-0.155	0.000	0.000	0.000
49	A	50	VAL	0	0.006	-0.016	28.474	0.001	0.001	0.000	0.000	0.000
50	A	51	LYS	1	0.908	0.968	22.960	0.165	0.165	0.000	0.000	0.000
51	A	52	HIS	0	0.009	-0.005	28.037	0.001	0.001	0.000	0.000	0.000
52	A	53	ASP	-1	-0.804	-0.898	26.645	-0.107	-0.107	0.000	0.000	0.000
53	A	54	ILE	0	-0.028	-0.031	25.883	0.005	0.005	0.000	0.000	0.000
54	A	55	THR	0	-0.070	-0.026	28.102	0.009	0.009	0.000	0.000	0.000
55	A	56	GLU	-1	-0.772	-0.891	31.153	-0.070	-0.070	0.000	0.000	0.000
56	A	57	SER	0	-0.043	0.040	32.838	0.004	0.004	0.000	0.000	0.000
57	A	58	MET	0	-0.022	-0.004	27.919	-0.002	-0.002	0.000	0.000	0.000
58	A	59	LEU	0	0.000	0.004	31.479	-0.001	-0.001	0.000	0.000	0.000
59	A	60	GLU	-1	-0.949	-0.996	24.743	-0.166	-0.166	0.000	0.000	0.000
60	A	61	LEU	0	-0.029	-0.012	29.345	0.003	0.003	0.000	0.000	0.000
61	A	62	ALA	0	0.065	0.031	25.572	-0.005	-0.005	0.000	0.000	0.000
62	A	63	THR	0	-0.053	-0.021	27.499	0.008	0.008	0.000	0.000	0.000
63	A	64	ASP	-1	-0.836	-0.916	26.013	-0.139	-0.139	0.000	0.000	0.000
64	A	65	VAL	0	-0.026	-0.024	22.580	-0.001	-0.001	0.000	0.000	0.000
65	A	66	CYS	0	-0.071	-0.030	25.595	0.015	0.015	0.000	0.000	0.000
66	A	67	ARG	1	0.865	0.913	27.902	0.101	0.101	0.000	0.000	0.000
67	A	68	ASP	-1	-0.831	-0.914	30.353	-0.083	-0.083	0.000	0.000	0.000
68	A	69	ILE	0	0.068	0.027	32.506	-0.002	-0.002	0.000	0.000	0.000
69	A	70	ASN	0	-0.034	0.003	34.036	0.004	0.004	0.000	0.000	0.000
70	A	71	GLN	0	0.023	0.000	32.021	-0.005	-0.005	0.000	0.000	0.000
71	A	72	ALA	0	0.026	0.025	31.204	0.000	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.010	-0.006	32.716	0.001	0.001	0.000	0.000	0.000
73	A	74	GLY	0	-0.018	-0.005	36.165	0.003	0.003	0.000	0.000	0.000
74	A	75	GLN	0	0.083	0.043	30.226	-0.002	-0.002	0.000	0.000	0.000
75	A	76	PHE	0	0.065	0.025	30.103	0.002	0.002	0.000	0.000	0.000
76	A	77	SER	0	-0.029	-0.005	35.100	0.004	0.004	0.000	0.000	0.000
77	A	78	ALA	0	-0.055	-0.037	36.925	0.004	0.004	0.000	0.000	0.000
78	A	79	MET	0	0.014	0.013	31.070	0.002	0.002	0.000	0.000	0.000
79	A	80	GLN	0	-0.028	-0.010	36.284	0.003	0.003	0.000	0.000	0.000
80	A	81	LYS	1	0.897	0.954	38.790	0.061	0.061	0.000	0.000	0.000
81	A	82	VAL	0	0.005	0.016	37.963	0.003	0.003	0.000	0.000	0.000
82	A	83	VAL	0	0.033	0.020	35.726	0.002	0.002	0.000	0.000	0.000
83	A	84	LEU	0	-0.007	-0.008	38.851	0.002	0.002	0.000	0.000	0.000
84	A	85	GLN	0	-0.060	-0.013	42.183	0.003	0.003	0.000	0.000	0.000
85	A	86	ALA	0	0.028	0.010	39.889	0.002	0.002	0.000	0.000	0.000
86	A	87	ALA	0	-0.011	-0.006	41.114	0.001	0.001	0.000	0.000	0.000
87	A	88	THR	0	0.029	0.006	42.339	0.002	0.002	0.000	0.000	0.000
88	A	89	ASP	-1	-0.994	-0.990	44.353	-0.043	-0.043	0.000	0.000	0.000
89	A	90	HIS	0	-0.072	-0.035	40.919	0.002	0.002	0.000	0.000	0.000
90	A	91	HIS	0	-0.088	-0.032	44.579	0.002	0.002	0.000	0.000	0.000
91	A	92	LEU	0	-0.024	-0.018	39.946	-0.001	-0.001	0.000	0.000	0.000
92	A	93	GLU	-1	-0.878	-0.958	42.546	-0.047	-0.047	0.000	0.000	0.000
93	A	94	ILE	0	-0.019	0.000	37.223	-0.002	-0.002	0.000	0.000	0.000
94	A	95	CYS	0	0.007	-0.010	38.660	0.003	0.003	0.000	0.000	0.000
95	A	96	GLY	0	0.013	0.011	36.399	-0.004	-0.004	0.000	0.000	0.000
96	A	97	GLY	0	-0.014	-0.015	36.094	0.005	0.005	0.000	0.000	0.000
97	A	98	GLY	0	-0.019	-0.022	33.490	-0.004	-0.004	0.000	0.000	0.000
98	A	99	THR	0	-0.033	-0.043	33.487	-0.004	-0.004	0.000	0.000	0.000
99	A	100	HIS	0	0.083	0.065	35.991	0.002	0.002	0.000	0.000	0.000
100	A	101	PRO	0	-0.013	-0.023	38.653	0.001	0.001	0.000	0.000	0.000
101	A	102	PHE	0	-0.022	-0.032	41.714	0.002	0.002	0.000	0.000	0.000
102	A	103	GLN	0	0.051	0.042	38.371	0.004	0.004	0.000	0.000	0.000
103	A	104	LYS	1	0.948	0.967	39.247	0.040	0.040	0.000	0.000	0.000
104	A	105	TRP	0	-0.001	0.005	32.465	0.001	0.001	0.000	0.000	0.000
105	A	106	NME	0	0.022	0.021	36.710	0.004	0.004	0.000	0.000	0.000
106	A	121	ACE	0	0.044	0.012	20.540	-0.001	-0.001	0.000	0.000	0.000
107	A	122	ASN	0	-0.059	-0.051	21.068	0.006	0.006	0.000	0.000	0.000
108	A	123	PHE	0	0.048	0.032	19.879	0.005	0.005	0.000	0.000	0.000
109	A	124	GLY	0	0.029	0.016	25.885	0.002	0.002	0.000	0.000	0.000
110	A	125	TYR	0	0.029	-0.006	29.585	-0.004	-0.004	0.000	0.000	0.000
111	A	126	LEU	0	0.001	0.024	26.340	-0.001	-0.001	0.000	0.000	0.000
112	A	127	ILE	0	0.014	0.005	24.847	-0.005	-0.005	0.000	0.000	0.000
113	A	128	GLN	0	-0.083	-0.026	28.700	0.001	0.001	0.000	0.000	0.000
114	A	129	GLN	0	-0.044	-0.024	29.912	0.009	0.009	0.000	0.000	0.000
115	A	130	ALA	0	-0.013	-0.010	32.569	-0.003	-0.003	0.000	0.000	0.000
116	A	131	THR	0	0.010	0.020	31.060	-0.006	-0.006	0.000	0.000	0.000
117	A	132	VAL	0	-0.042	-0.026	28.700	0.004	0.004	0.000	0.000	0.000
118	A	133	PHE	0	-0.004	-0.011	29.963	-0.005	-0.005	0.000	0.000	0.000
119	A	134	GLY	0	-0.009	-0.017	27.905	0.005	0.005	0.000	0.000	0.000
120	A	135	GLN	0	0.001	0.001	28.439	0.006	0.006	0.000	0.000	0.000
121	A	136	HIS	0	-0.061	-0.032	23.017	0.002	0.002	0.000	0.000	0.000
122	A	137	VAL	0	-0.031	-0.012	24.444	0.009	0.009	0.000	0.000	0.000
123	A	138	HIS	0	-0.057	-0.027	19.488	-0.028	-0.028	0.000	0.000	0.000
124	A	139	VAL	0	0.009	-0.008	21.721	0.019	0.019	0.000	0.000	0.000
125	A	140	GLY	0	0.014	0.022	20.585	-0.025	-0.025	0.000	0.000	0.000
126	A	141	CYS	0	-0.090	-0.042	18.241	0.020	0.020	0.000	0.000	0.000
127	A	142	ALA	0	0.076	0.036	19.169	-0.014	-0.014	0.000	0.000	0.000
128	A	143	SER	0	0.042	0.010	16.249	-0.002	-0.002	0.000	0.000	0.000
129	A	144	GLY	0	0.102	0.043	13.368	-0.011	-0.011	0.000	0.000	0.000
130	A	145	ASP	-1	-0.837	-0.932	14.306	-0.144	-0.144	0.000	0.000	0.000
131	A	146	ASP	-1	-0.921	-0.959	16.813	-0.126	-0.126	0.000	0.000	0.000
132	A	147	ALA	0	0.012	0.002	15.451	0.009	0.009	0.000	0.000	0.000
133	A	148	ILE	0	0.001	-0.006	13.663	0.009	0.009	0.000	0.000	0.000
134	A	149	TYR	0	-0.066	-0.045	17.439	0.022	0.022	0.000	0.000	0.000
135	A	150	LEU	0	0.000	0.002	20.591	0.015	0.015	0.000	0.000	0.000
136	A	151	LEU	0	0.004	0.001	16.864	0.009	0.009	0.000	0.000	0.000
137	A	152	HIS	0	0.007	0.033	18.909	0.015	0.015	0.000	0.000	0.000
138	A	153	GLY	0	-0.030	-0.025	22.489	0.014	0.014	0.000	0.000	0.000
139	A	154	LEU	0	0.013	-0.006	23.096	0.012	0.012	0.000	0.000	0.000
140	A	155	SER	0	-0.011	-0.012	22.437	0.004	0.004	0.000	0.000	0.000
141	A	156	ARG	1	0.876	0.946	25.224	0.086	0.086	0.000	0.000	0.000
142	A	157	PHE	0	-0.009	-0.026	28.374	0.009	0.009	0.000	0.000	0.000
143	A	158	VAL	0	0.053	0.053	25.599	0.002	0.002	0.000	0.000	0.000
144	A	159	PRO	0	-0.052	-0.033	28.843	0.003	0.003	0.000	0.000	0.000
145	A	160	HIS	0	0.040	-0.005	32.179	-0.002	-0.002	0.000	0.000	0.000
146	A	161	PHE	0	0.005	-0.006	27.188	0.002	0.002	0.000	0.000	0.000
147	A	162	ILE	0	0.004	0.023	29.109	0.001	0.001	0.000	0.000	0.000
148	A	163	ALA	0	-0.025	-0.024	32.501	0.004	0.004	0.000	0.000	0.000
149	A	164	LEU	0	-0.017	-0.011	34.937	0.003	0.003	0.000	0.000	0.000
150	A	165	SER	0	-0.021	-0.026	32.793	0.000	0.000	0.000	0.000	0.000
151	A	166	ALA	0	-0.061	-0.008	35.191	0.000	0.000	0.000	0.000	0.000
152	A	167	ALA	0	0.019	0.005	35.951	0.005	0.005	0.000	0.000	0.000
153	A	168	SER	0	-0.004	0.016	34.960	0.000	0.000	0.000	0.000	0.000
154	A	169	PRO	0	0.050	0.064	37.504	0.000	0.000	0.000	0.000	0.000
155	A	170	TYR	0	0.025	0.023	40.473	0.003	0.003	0.000	0.000	0.000
156	A	171	MET	0	0.046	0.031	34.898	-0.003	-0.003	0.000	0.000	0.000
157	A	172	GLN	0	-0.052	-0.024	38.844	0.003	0.003	0.000	0.000	0.000
158	A	173	GLY	0	0.007	-0.008	41.626	0.003	0.003	0.000	0.000	0.000
159	A	174	THR	0	-0.050	-0.017	43.579	0.003	0.003	0.000	0.000	0.000
160	A	175	ASP	-1	-0.794	-0.871	43.068	-0.047	-0.047	0.000	0.000	0.000
161	A	176	THR	0	0.000	-0.015	38.860	0.001	0.001	0.000	0.000	0.000
162	A	177	ARG	1	0.883	0.926	41.823	0.038	0.038	0.000	0.000	0.000
163	A	178	PHE	0	-0.050	-0.032	35.725	0.001	0.001	0.000	0.000	0.000
164	A	179	ALA	0	-0.009	0.017	38.310	0.001	0.001	0.000	0.000	0.000
165	A	180	SER	0	-0.031	-0.040	33.615	-0.002	-0.002	0.000	0.000	0.000
166	A	181	SER	0	-0.055	-0.059	34.771	-0.001	-0.001	0.000	0.000	0.000
167	A	182	ARG	1	0.980	1.011	26.165	0.122	0.122	0.000	0.000	0.000
168	A	183	PRO	0	-0.001	-0.014	28.770	-0.004	-0.004	0.000	0.000	0.000
169	A	184	ASN	0	-0.068	-0.041	28.798	-0.004	-0.004	0.000	0.000	0.000
170	A	185	ILE	0	0.025	0.020	27.997	0.003	0.003	0.000	0.000	0.000
171	A	186	PHE	0	0.010	0.003	24.179	-0.002	-0.002	0.000	0.000	0.000
172	A	187	SER	0	-0.095	-0.058	25.151	-0.003	-0.003	0.000	0.000	0.000
173	A	188	ALA	0	0.006	0.013	26.702	0.003	0.003	0.000	0.000	0.000
174	A	189	PHE	0	-0.045	-0.007	21.490	0.004	0.004	0.000	0.000	0.000
175	A	190	PRO	0	0.002	-0.019	18.799	-0.002	-0.002	0.000	0.000	0.000
176	A	191	ASP	-1	-0.804	-0.871	16.927	-0.204	-0.204	0.000	0.000	0.000
177	A	192	ASN	0	0.030	0.036	18.710	-0.022	-0.022	0.000	0.000	0.000
178	A	193	GLY	0	-0.044	-0.013	22.001	0.010	0.010	0.000	0.000	0.000
179	A	194	PRO	0	-0.059	-0.025	21.303	-0.016	-0.016	0.000	0.000	0.000
180	A	195	MET	0	0.067	0.034	15.132	-0.020	-0.020	0.000	0.000	0.000
181	A	196	PRO	0	-0.054	-0.019	15.624	0.025	0.025	0.000	0.000	0.000
182	A	197	TRP	0	0.032	0.006	16.870	-0.025	-0.025	0.000	0.000	0.000
183	A	198	VAL	0	0.032	0.018	13.220	0.007	0.007	0.000	0.000	0.000
184	A	199	SER	0	-0.074	-0.025	16.445	-0.005	-0.005	0.000	0.000	0.000
185	A	200	ASN	0	0.012	0.014	14.404	-0.006	-0.006	0.000	0.000	0.000
186	A	201	TRP	0	0.119	0.039	8.535	0.034	0.034	0.000	0.000	0.000
187	A	202	GLN	0	0.040	0.032	10.178	-0.062	-0.062	0.000	0.000	0.000
188	A	203	GLN	0	-0.040	-0.037	9.978	0.005	0.005	0.000	0.000	0.000
189	A	204	PHE	0	0.028	0.011	9.071	0.023	0.023	0.000	0.000	0.000
190	A	205	GLU	-1	-0.864	-0.928	5.674	-0.589	-0.589	0.000	0.000	0.000
191	A	206	ALA	0	-0.073	-0.035	6.350	0.087	0.087	0.000	0.000	0.000
192	A	207	LEU	0	0.040	0.022	8.549	0.065	0.065	0.000	0.000	0.000
193	A	208	PHE	0	0.018	0.011	4.274	0.104	0.192	0.000	-0.024	-0.065
194	A	209	ARG	1	0.942	0.983	5.223	-0.576	-0.576	0.000	0.000	0.000
195	A	210	CYS	0	-0.100	-0.062	6.242	0.112	0.112	0.000	0.000	0.000
196	A	211	LEU	0	0.002	-0.011	9.826	0.025	0.025	0.000	0.000	0.000
197	A	212	SER	0	0.006	0.000	6.222	-0.076	-0.076	0.000	0.000	0.000
198	A	213	TYR	0	-0.057	-0.014	8.120	0.091	0.091	0.000	0.000	0.000
199	A	214	THR	0	-0.081	-0.029	10.295	0.019	0.019	0.000	0.000	0.000
200	A	215	THR	0	0.041	0.003	11.578	-0.021	-0.021	0.000	0.000	0.000
201	A	216	MET	0	-0.061	-0.028	13.691	-0.009	-0.009	0.000	0.000	0.000
202	A	217	ILE	0	-0.069	-0.023	9.213	-0.027	-0.027	0.000	0.000	0.000
203	A	218	ASP	-1	-0.880	-0.929	8.394	-0.386	-0.386	0.000	0.000	0.000
204	A	219	SER	0	-0.047	-0.029	7.184	-0.315	-0.315	0.000	0.000	0.000
205	A	220	ILE	0	0.017	-0.017	8.578	0.141	0.141	0.000	0.000	0.000
206	A	221	LYS	1	0.957	0.987	10.734	0.567	0.567	0.000	0.000	0.000
207	A	222	ASP	-1	-0.788	-0.890	11.903	-0.339	-0.339	0.000	0.000	0.000
208	A	223	LEU	0	-0.058	-0.025	10.829	0.059	0.059	0.000	0.000	0.000
209	A	224	HIS	1	0.798	0.875	14.734	0.233	0.233	0.000	0.000	0.000
210	A	225	TRP	0	0.038	0.023	12.295	0.003	0.003	0.000	0.000	0.000
211	A	226	ASP	-1	-0.731	-0.830	19.031	-0.144	-0.144	0.000	0.000	0.000
212	A	227	ILE	0	-0.012	0.005	19.766	0.004	0.004	0.000	0.000	0.000
213	A	228	ARG	1	0.822	0.912	15.029	0.346	0.346	0.000	0.000	0.000
214	A	229	PRO	0	0.009	0.023	12.534	0.025	0.025	0.000	0.000	0.000
215	A	230	SER	0	0.014	0.004	12.480	-0.061	-0.061	0.000	0.000	0.000
216	A	231	PRO	0	0.004	-0.001	8.361	0.089	0.089	0.000	0.000	0.000
217	A	232	HIS	0	0.044	0.012	8.197	0.207	0.207	0.000	0.000	0.000
218	A	233	PHE	0	0.012	0.001	12.152	0.071	0.071	0.000	0.000	0.000
219	A	234	GLY	0	0.053	0.054	14.585	0.053	0.053	0.000	0.000	0.000
220	A	235	THR	0	-0.034	-0.018	16.039	0.043	0.043	0.000	0.000	0.000
221	A	236	VAL	0	-0.012	-0.012	16.434	-0.051	-0.051	0.000	0.000	0.000
222	A	237	GLU	-1	-0.837	-0.927	18.353	-0.275	-0.275	0.000	0.000	0.000
223	A	238	VAL	0	-0.029	-0.027	20.045	-0.002	-0.002	0.000	0.000	0.000
224	A	239	ARG	1	0.912	0.948	19.341	0.230	0.230	0.000	0.000	0.000
225	A	240	VAL	0	-0.014	-0.010	23.794	0.004	0.004	0.000	0.000	0.000
226	A	241	MET	0	-0.069	-0.016	26.548	0.009	0.009	0.000	0.000	0.000
227	A	242	ASP	-1	-0.702	-0.841	29.151	-0.092	-0.092	0.000	0.000	0.000
228	A	243	THR	0	-0.044	-0.038	31.372	-0.003	-0.003	0.000	0.000	0.000
229	A	244	PRO	0	-0.013	-0.004	32.710	0.008	0.008	0.000	0.000	0.000
230	A	245	LEU	0	0.024	0.020	35.998	0.000	0.000	0.000	0.000	0.000
231	A	246	THR	0	0.045	0.023	38.889	0.000	0.000	0.000	0.000	0.000
232	A	247	LEU	0	0.088	0.036	35.250	-0.004	-0.004	0.000	0.000	0.000
233	A	248	SER	0	-0.021	-0.012	36.527	-0.004	-0.004	0.000	0.000	0.000
234	A	249	HIS	0	0.015	-0.002	36.890	-0.001	-0.001	0.000	0.000	0.000
235	A	250	ALA	0	0.057	0.037	32.847	-0.003	-0.003	0.000	0.000	0.000
236	A	251	VAL	0	0.003	0.008	32.713	-0.007	-0.007	0.000	0.000	0.000
237	A	252	ASN	0	0.013	-0.014	33.934	-0.003	-0.003	0.000	0.000	0.000
238	A	253	MET	0	-0.005	0.004	31.943	0.001	0.001	0.000	0.000	0.000
239	A	254	ALA	0	0.032	0.021	29.716	-0.006	-0.006	0.000	0.000	0.000
240	A	255	GLY	0	0.034	0.002	30.244	-0.003	-0.003	0.000	0.000	0.000
241	A	256	LEU	0	-0.032	-0.007	32.194	0.000	0.000	0.000	0.000	0.000
242	A	257	ILE	0	0.022	0.010	26.204	0.000	0.000	0.000	0.000	0.000
243	A	258	GLN	0	0.023	0.010	28.078	0.000	0.000	0.000	0.000	0.000
244	A	259	ALA	0	0.010	-0.001	29.134	0.001	0.001	0.000	0.000	0.000
245	A	260	THR	0	-0.032	-0.034	28.951	0.006	0.006	0.000	0.000	0.000
246	A	261	ALA	0	0.019	0.005	25.482	0.001	0.001	0.000	0.000	0.000
247	A	262	HIS	0	0.008	-0.004	27.124	0.003	0.003	0.000	0.000	0.000
248	A	263	TRP	0	-0.017	0.008	29.279	0.004	0.004	0.000	0.000	0.000
249	A	264	LEU	0	-0.031	-0.003	25.835	0.004	0.004	0.000	0.000	0.000
250	A	265	LEU	0	0.005	-0.007	22.481	0.005	0.005	0.000	0.000	0.000
251	A	266	THR	0	-0.085	-0.058	26.432	0.006	0.006	0.000	0.000	0.000
252	A	267	GLU	-1	-0.923	-0.965	29.646	-0.052	-0.052	0.000	0.000	0.000
253	A	268	ARG	1	0.769	0.905	22.917	0.104	0.104	0.000	0.000	0.000
254	A	269	PRO	0	-0.019	0.004	28.910	0.006	0.006	0.000	0.000	0.000
255	A	270	PHE	0	-0.008	-0.010	27.967	0.005	0.005	0.000	0.000	0.000
256	A	271	LYS	1	0.989	1.019	26.684	0.035	0.035	0.000	0.000	0.000
257	A	272	HIS	0	-0.012	-0.011	22.817	0.009	0.009	0.000	0.000	0.000
258	A	273	GLN	0	-0.027	-0.019	24.653	0.011	0.011	0.000	0.000	0.000
259	A	274	GLU	-1	-0.846	-0.913	22.371	-0.060	-0.060	0.000	0.000	0.000
260	A	275	LYS	1	0.910	0.955	24.454	0.033	0.033	0.000	0.000	0.000
261	A	276	ASP	-1	-0.832	-0.922	26.566	-0.066	-0.066	0.000	0.000	0.000
262	A	277	TYR	0	-0.009	-0.054	21.536	-0.003	-0.003	0.000	0.000	0.000
263	A	278	LEU	0	-0.034	-0.005	26.702	0.000	0.000	0.000	0.000	0.000
264	A	279	LEU	0	-0.001	-0.002	29.247	0.002	0.002	0.000	0.000	0.000
265	A	280	TYR	0	-0.040	-0.049	25.012	0.001	0.001	0.000	0.000	0.000
266	A	281	LYS	1	0.999	0.979	24.657	0.085	0.085	0.000	0.000	0.000
267	A	282	PHE	0	0.003	0.010	29.447	0.001	0.001	0.000	0.000	0.000
268	A	283	ASN	0	0.051	0.018	32.053	0.006	0.006	0.000	0.000	0.000
269	A	284	ARG	1	0.851	0.921	25.487	0.116	0.116	0.000	0.000	0.000
270	A	285	PHE	0	0.004	-0.003	31.339	0.001	0.001	0.000	0.000	0.000
271	A	286	GLN	0	-0.014	-0.009	33.716	0.002	0.002	0.000	0.000	0.000
272	A	287	ALA	0	0.035	0.035	33.585	0.003	0.003	0.000	0.000	0.000
273	A	288	CYS	0	-0.001	0.016	32.257	0.000	0.000	0.000	0.000	0.000
274	A	289	ARG	1	0.887	0.946	35.041	0.050	0.050	0.000	0.000	0.000
275	A	290	TYR	0	-0.036	-0.032	38.278	0.004	0.004	0.000	0.000	0.000
276	A	291	GLY	0	0.078	0.059	38.164	0.002	0.002	0.000	0.000	0.000
277	A	292	LEU	0	0.016	-0.010	38.923	0.000	0.000	0.000	0.000	0.000
278	A	293	GLU	-1	-0.919	-0.943	40.644	-0.040	-0.040	0.000	0.000	0.000
279	A	294	GLY	0	-0.069	-0.028	39.234	0.002	0.002	0.000	0.000	0.000
280	A	295	VAL	0	-0.066	-0.037	40.018	0.000	0.000	0.000	0.000	0.000
281	A	296	ILE	0	-0.024	0.000	33.590	-0.002	-0.002	0.000	0.000	0.000
282	A	297	THR	0	-0.019	-0.035	36.215	0.005	0.005	0.000	0.000	0.000
283	A	298	ASP	-1	-0.842	-0.923	35.081	-0.053	-0.053	0.000	0.000	0.000
284	A	299	PRO	0	-0.029	-0.023	31.213	0.004	0.004	0.000	0.000	0.000
285	A	300	HIS	0	-0.097	-0.056	30.580	0.008	0.008	0.000	0.000	0.000
286	A	301	THR	0	-0.023	-0.017	35.488	0.004	0.004	0.000	0.000	0.000
287	A	302	GLY	0	-0.012	0.008	38.173	0.002	0.002	0.000	0.000	0.000
288	A	303	ASP	-1	-0.886	-0.946	39.853	-0.038	-0.038	0.000	0.000	0.000
289	A	304	ARG	1	0.908	0.938	39.649	0.036	0.036	0.000	0.000	0.000
290	A	305	ARG	1	0.873	0.942	36.043	0.052	0.052	0.000	0.000	0.000
291	A	306	PRO	0	0.052	0.037	40.588	-0.003	-0.003	0.000	0.000	0.000
292	A	307	LEU	0	0.040	0.008	35.852	-0.001	-0.001	0.000	0.000	0.000
293	A	308	THR	0	0.048	0.037	39.621	-0.003	-0.003	0.000	0.000	0.000
294	A	309	GLU	-1	-0.907	-0.954	42.162	-0.041	-0.041	0.000	0.000	0.000
295	A	310	ASP	-1	-0.816	-0.899	36.627	-0.058	-0.058	0.000	0.000	0.000
296	A	311	THR	0	-0.009	-0.017	37.302	-0.004	-0.004	0.000	0.000	0.000
297	A	312	LEU	0	-0.016	0.001	38.503	-0.002	-0.002	0.000	0.000	0.000
298	A	313	ARG	1	0.919	0.952	39.570	0.046	0.046	0.000	0.000	0.000
299	A	314	LEU	0	-0.058	-0.014	32.859	0.000	0.000	0.000	0.000	0.000
300	A	315	LEU	0	0.002	-0.009	36.675	-0.002	-0.002	0.000	0.000	0.000
301	A	316	GLU	-1	-0.906	-0.957	38.573	-0.046	-0.046	0.000	0.000	0.000
302	A	317	LYS	1	0.884	0.956	35.677	0.054	0.054	0.000	0.000	0.000
303	A	318	ILE	0	-0.016	-0.010	33.141	0.000	0.000	0.000	0.000	0.000
304	A	319	ALA	0	0.058	0.036	35.917	-0.002	-0.002	0.000	0.000	0.000
305	A	320	PRO	0	-0.021	-0.017	38.111	-0.001	-0.001	0.000	0.000	0.000
306	A	321	SER	0	0.007	-0.003	33.202	0.000	0.000	0.000	0.000	0.000
307	A	322	ALA	0	0.045	0.029	34.897	-0.003	-0.003	0.000	0.000	0.000
308	A	323	HIS	0	-0.018	-0.004	36.303	-0.002	-0.002	0.000	0.000	0.000
309	A	324	LYS	1	0.870	0.943	34.867	0.061	0.061	0.000	0.000	0.000
310	A	325	ILE	0	-0.026	-0.003	30.841	0.000	0.000	0.000	0.000	0.000
311	A	326	GLY	0	0.027	0.027	34.107	-0.003	-0.003	0.000	0.000	0.000
312	A	327	ALA	0	0.012	-0.004	34.433	-0.001	-0.001	0.000	0.000	0.000
313	A	328	SER	0	0.014	-0.007	36.579	0.000	0.000	0.000	0.000	0.000
314	A	329	SER	0	0.062	0.029	39.728	0.001	0.001	0.000	0.000	0.000
315	A	330	ALA	0	-0.020	0.011	36.622	0.001	0.001	0.000	0.000	0.000
316	A	331	ILE	0	-0.020	-0.014	35.480	0.001	0.001	0.000	0.000	0.000
317	A	332	GLU	-1	-0.940	-0.977	39.088	-0.048	-0.048	0.000	0.000	0.000
318	A	333	ALA	0	-0.059	-0.032	41.116	0.003	0.003	0.000	0.000	0.000
319	A	334	LEU	0	0.044	0.020	36.026	0.001	0.001	0.000	0.000	0.000
320	A	335	HIS	0	-0.028	-0.007	40.555	0.002	0.002	0.000	0.000	0.000
321	A	336	ARG	1	0.956	0.971	43.019	0.052	0.052	0.000	0.000	0.000
322	A	337	GLN	0	-0.024	-0.011	41.624	0.001	0.001	0.000	0.000	0.000
323	A	338	VAL	0	0.004	0.011	40.733	0.001	0.001	0.000	0.000	0.000
324	A	339	VAL	0	-0.052	-0.023	43.649	0.002	0.002	0.000	0.000	0.000
325	A	340	SER	0	-0.071	-0.035	47.155	0.002	0.002	0.000	0.000	0.000
326	A	341	GLY	0	0.017	0.023	46.270	0.002	0.002	0.000	0.000	0.000
327	A	342	LEU	0	-0.060	-0.036	44.756	-0.002	-0.002	0.000	0.000	0.000
328	A	343	ASN	0	0.087	0.049	41.546	-0.001	-0.001	0.000	0.000	0.000
329	A	344	GLU	-1	-0.847	-0.938	40.551	-0.054	-0.054	0.000	0.000	0.000
330	A	345	ALA	0	-0.042	-0.020	40.839	0.001	0.001	0.000	0.000	0.000
331	A	346	GLN	0	0.024	0.010	42.575	0.001	0.001	0.000	0.000	0.000
332	A	347	LEU	0	0.048	0.025	45.788	0.002	0.002	0.000	0.000	0.000
333	A	348	MET	0	-0.094	-0.035	40.113	0.001	0.001	0.000	0.000	0.000
334	A	349	ARG	1	0.809	0.884	42.301	0.048	0.048	0.000	0.000	0.000
335	A	350	ASP	-1	-0.872	-0.937	48.112	-0.036	-0.036	0.000	0.000	0.000
336	A	351	PHE	0	-0.033	0.000	49.243	0.001	0.001	0.000	0.000	0.000
337	A	352	VAL	0	-0.037	-0.028	48.328	0.001	0.001	0.000	0.000	0.000
338	A	353	ALA	0	-0.047	-0.013	51.400	0.002	0.002	0.000	0.000	0.000
339	A	354	ASP	-1	-0.965	-0.976	53.778	-0.031	-0.031	0.000	0.000	0.000
340	A	355	GLY	0	-0.070	-0.034	55.079	0.001	0.001	0.000	0.000	0.000
341	A	356	GLY	0	-0.038	-0.001	52.967	0.000	0.000	0.000	0.000	0.000
342	A	357	SER	0	0.011	-0.009	51.716	-0.001	-0.001	0.000	0.000	0.000
343	A	358	LEU	0	0.059	0.015	45.558	-0.001	-0.001	0.000	0.000	0.000
344	A	359	ILE	0	0.014	0.017	46.884	-0.002	-0.002	0.000	0.000	0.000
345	A	360	GLY	0	0.008	0.000	48.239	-0.001	-0.001	0.000	0.000	0.000
346	A	361	LEU	0	-0.018	-0.015	44.652	-0.001	-0.001	0.000	0.000	0.000
347	A	362	VAL	0	0.015	0.010	42.769	-0.002	-0.002	0.000	0.000	0.000
348	A	363	LYS	1	0.954	0.995	44.782	0.038	0.038	0.000	0.000	0.000
349	A	364	LYS	1	0.920	0.969	47.328	0.042	0.042	0.000	0.000	0.000
350	A	365	HIS	0	0.017	-0.026	41.796	0.000	0.000	0.000	0.000	0.000
351	A	366	CYS	0	-0.036	0.010	43.017	-0.003	-0.003	0.000	0.000	0.000
352	A	367	GLU	-1	-0.959	-0.986	44.130	-0.041	-0.041	0.000	0.000	0.000
353	A	368	ILE	0	-0.079	-0.042	43.121	0.000	0.000	0.000	0.000	0.000
354	A	369	TRP	0	0.007	0.004	36.215	-0.001	-0.001	0.000	0.000	0.000
355	A	370	ALA	0	-0.029	-0.017	41.916	-0.002	-0.002	0.000	0.000	0.000
356	A	371	NME	0	-0.030	-0.002	43.992	0.002	0.002	0.000	0.000	0.000

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