FMO DATABASE

FMODB ID: VR4Z1

Calculation Name: 2AYU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AYU

Chain ID: A

ChEMBL ID:

UniProt ID: P25293

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	282
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3722127.316825
FMO2-HF: Nuclear repulsion	3607584.029041
FMO2-HF: Total energy	-114543.287784
FMO2-MP2: Total energy	-114882.440798

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:70:ILE)

Summations of interaction energy for fragment #1(A:70:ILE)

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.
-16.653	-10.259	13.296	-6.349	-13.342	0.031

Interaction energy analysis for fragmet #1(A:70:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : -0.003

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	72	ASP	-1	-0.888	-0.936	2.389	-9.260	-2.771	0.780	-3.378	-3.891	0.015
4	A	73	ARG	1	0.860	0.923	2.062	-4.944	-5.885	10.915	-2.300	-7.674	0.014
5	A	74	LEU	0	0.061	0.007	2.302	-1.558	-0.712	1.601	-0.671	-1.777	0.002
6	A	75	GLY	0	0.004	0.021	5.970	-0.177	-0.177	0.000	0.000	0.000	0.000
7	A	76	SER	0	-0.087	-0.051	6.300	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	77	LEU	0	0.020	0.013	6.791	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	78	VAL	0	0.061	0.025	8.062	-0.123	-0.123	0.000	0.000	0.000	0.000
10	A	79	GLY	0	0.036	0.039	10.501	-0.099	-0.099	0.000	0.000	0.000	0.000
11	A	80	GLN	0	-0.019	-0.024	12.241	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	81	ASP	-1	-0.902	-0.925	12.021	0.523	0.523	0.000	0.000	0.000	0.000
13	A	82	SER	0	-0.014	-0.041	14.190	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	83	GLY	0	0.034	0.017	16.057	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	84	TYR	0	-0.045	-0.031	17.792	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	85	VAL	0	-0.025	0.002	17.711	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	86	GLY	0	0.043	0.018	20.151	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	87	GLY	0	-0.046	-0.010	21.960	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	88	LEU	0	-0.053	-0.002	22.630	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	89	PRO	0	-0.014	-0.025	25.825	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	90	LYS	1	1.028	1.023	28.851	-0.081	-0.081	0.000	0.000	0.000	0.000
22	A	91	ASN	0	0.053	0.001	30.518	0.002	0.002	0.000	0.000	0.000	0.000
23	A	92	VAL	0	-0.002	-0.004	26.286	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	93	LYS	1	0.890	0.933	24.612	-0.157	-0.157	0.000	0.000	0.000	0.000
25	A	94	GLU	-1	-0.925	-0.972	26.884	0.117	0.117	0.000	0.000	0.000	0.000
26	A	95	LYS	1	0.934	0.978	28.345	-0.115	-0.115	0.000	0.000	0.000	0.000
27	A	96	LEU	0	0.041	0.050	22.164	0.000	0.000	0.000	0.000	0.000	0.000
28	A	97	LEU	0	0.006	0.028	25.211	0.008	0.008	0.000	0.000	0.000	0.000
29	A	98	SER	0	-0.068	-0.060	26.781	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	99	LEU	0	0.038	0.015	24.249	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	100	LYS	1	0.929	0.955	19.472	-0.274	-0.274	0.000	0.000	0.000	0.000
32	A	101	THR	0	-0.017	-0.001	24.437	0.001	0.001	0.000	0.000	0.000	0.000
33	A	102	LEU	0	0.020	0.010	27.734	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	103	GLN	0	-0.058	-0.009	19.659	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	104	SER	0	-0.052	-0.045	24.846	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	105	GLU	-1	-0.876	-0.940	26.241	0.115	0.115	0.000	0.000	0.000	0.000
37	A	106	LEU	0	-0.002	-0.004	24.091	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	107	PHE	0	0.003	-0.001	19.963	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	108	GLU	-1	-0.994	-0.980	25.929	0.101	0.101	0.000	0.000	0.000	0.000
40	A	109	VAL	0	-0.039	-0.024	29.333	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	110	GLU	-1	-0.918	-0.983	23.485	0.181	0.181	0.000	0.000	0.000	0.000
42	A	111	LYS	1	0.938	0.987	27.292	-0.113	-0.113	0.000	0.000	0.000	0.000
43	A	112	GLU	-1	-0.898	-0.955	28.543	0.075	0.075	0.000	0.000	0.000	0.000
44	A	113	PHE	0	-0.020	-0.009	26.803	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	114	GLN	0	0.021	-0.010	24.994	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	115	VAL	0	-0.050	-0.001	28.587	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	116	GLU	-1	-0.877	-0.939	31.926	0.067	0.067	0.000	0.000	0.000	0.000
48	A	117	MET	0	-0.105	-0.033	28.176	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	118	PHE	0	0.067	0.028	29.724	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	119	GLU	-1	-0.939	-0.973	31.488	0.055	0.055	0.000	0.000	0.000	0.000
51	A	120	LEU	0	-0.077	-0.040	33.414	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	121	GLU	-1	-0.849	-0.952	29.114	0.063	0.063	0.000	0.000	0.000	0.000
53	A	122	ASN	0	0.065	0.036	33.423	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	123	LYS	1	0.861	0.930	35.967	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	124	PHE	0	0.013	-0.040	35.587	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	125	LEU	0	0.021	0.052	34.890	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	126	GLN	0	-0.045	-0.023	36.840	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	127	LYS	1	0.783	0.899	39.790	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	128	TYR	0	0.012	0.022	34.074	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	129	LYS	1	0.923	0.988	38.915	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	130	PRO	0	0.027	0.024	40.937	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	131	ILE	0	-0.008	-0.006	39.864	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	132	TRP	0	0.050	-0.003	34.090	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	133	GLU	-1	-0.897	-0.957	40.610	0.010	0.010	0.000	0.000	0.000	0.000
65	A	134	GLN	0	-0.088	-0.048	43.790	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	135	ARG	1	0.947	0.976	35.931	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	136	SER	0	0.017	0.029	42.504	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	137	ARG	1	0.897	0.937	43.475	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	138	ILE	0	-0.019	-0.007	45.203	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	139	ILE	0	0.010	-0.002	40.569	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	140	SER	0	-0.044	-0.025	44.915	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	141	GLY	0	0.036	0.020	47.339	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	142	GLN	0	-0.134	-0.056	49.778	0.000	0.000	0.000	0.000	0.000	0.000
74	A	143	GLU	-1	-0.825	-0.905	49.742	0.004	0.004	0.000	0.000	0.000	0.000
75	A	144	GLN	0	0.027	0.009	50.542	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	145	PRO	0	0.047	0.011	49.101	0.001	0.001	0.000	0.000	0.000	0.000
77	A	146	LYS	1	0.779	0.893	51.054	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	147	PRO	0	0.077	0.029	52.011	0.000	0.000	0.000	0.000	0.000	0.000
79	A	148	GLU	-1	-0.938	-0.968	52.512	0.004	0.004	0.000	0.000	0.000	0.000
80	A	149	GLN	0	-0.044	-0.025	47.881	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	150	ILE	0	0.015	-0.003	48.077	0.000	0.000	0.000	0.000	0.000	0.000
82	A	151	ALA	0	0.066	0.062	48.802	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	152	LYS	1	0.816	0.919	44.727	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	153	GLY	0	0.026	0.008	44.226	0.000	0.000	0.000	0.000	0.000	0.000
85	A	154	GLN	0	0.070	0.035	44.100	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	155	GLU	-1	-0.921	-0.956	45.408	0.003	0.003	0.000	0.000	0.000	0.000
87	A	156	ILE	0	-0.072	-0.056	40.082	0.000	0.000	0.000	0.000	0.000	0.000
88	A	157	VAL	0	0.070	0.028	40.578	0.000	0.000	0.000	0.000	0.000	0.000
89	A	158	GLU	-1	-0.941	-0.944	40.829	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	159	SER	0	-0.125	-0.050	40.519	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	160	LEU	0	-0.071	-0.042	35.694	0.001	0.001	0.000	0.000	0.000	0.000
92	A	161	ASN	0	-0.094	-0.053	36.923	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	162	GLU	-1	-0.834	-0.918	36.547	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	163	THR	0	-0.009	-0.045	39.285	0.001	0.001	0.000	0.000	0.000	0.000
95	A	164	GLU	-1	-0.947	-0.968	38.462	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	165	LEU	0	-0.035	-0.019	39.950	0.000	0.000	0.000	0.000	0.000	0.000
97	A	166	LEU	0	-0.078	-0.012	43.541	0.002	0.002	0.000	0.000	0.000	0.000
98	A	167	VAL	0	-0.058	-0.031	46.493	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	168	ASP	-1	-0.958	-0.974	49.914	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	169	GLU	-1	-1.017	-1.026	53.309	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	170	GLU	-1	-0.857	-0.917	51.997	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	171	GLU	-1	-1.041	-1.018	54.880	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	181	GLN	0	-0.027	-0.034	53.486	0.000	0.000	0.000	0.000	0.000	0.000
104	A	182	VAL	0	0.023	0.022	49.448	0.001	0.001	0.000	0.000	0.000	0.000
105	A	183	LYS	1	0.907	0.947	51.644	0.008	0.008	0.000	0.000	0.000	0.000
106	A	184	GLY	0	0.068	0.040	48.410	0.000	0.000	0.000	0.000	0.000	0.000
107	A	185	ILE	0	-0.078	-0.021	41.581	0.000	0.000	0.000	0.000	0.000	0.000
108	A	186	PRO	0	-0.011	-0.021	43.988	0.000	0.000	0.000	0.000	0.000	0.000
109	A	187	SER	0	0.047	-0.035	40.786	0.000	0.000	0.000	0.000	0.000	0.000
110	A	188	PHE	0	-0.024	0.005	37.388	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	189	TRP	0	0.009	-0.004	34.689	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	190	LEU	0	-0.004	0.030	35.559	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	191	THR	0	0.031	-0.007	35.180	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	192	ALA	0	-0.057	-0.037	33.806	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	193	LEU	0	-0.055	-0.037	30.907	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	194	GLU	-1	-0.858	-0.916	30.236	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	195	ASN	0	-0.061	-0.034	29.820	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	196	LEU	0	-0.043	-0.031	26.067	0.001	0.001	0.000	0.000	0.000	0.000
119	A	197	PRO	0	0.006	0.034	22.349	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	198	ILE	0	0.024	-0.020	20.799	0.014	0.014	0.000	0.000	0.000	0.000
121	A	199	VAL	0	-0.015	-0.037	23.477	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	200	CYS	0	-0.034	0.011	26.728	0.004	0.004	0.000	0.000	0.000	0.000
123	A	201	ASP	-1	-0.912	-0.938	24.423	-0.108	-0.108	0.000	0.000	0.000	0.000
124	A	202	THR	0	-0.076	-0.039	27.668	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	203	ILE	0	-0.104	-0.030	29.263	0.005	0.005	0.000	0.000	0.000	0.000
126	A	204	THR	0	0.035	0.011	32.520	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	205	ASP	-1	-0.850	-0.937	35.054	-0.051	-0.051	0.000	0.000	0.000	0.000
128	A	206	ARG	1	0.859	0.931	38.359	0.039	0.039	0.000	0.000	0.000	0.000
129	A	207	ASP	-1	-0.767	-0.879	35.191	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	208	ALA	0	0.060	0.024	37.047	0.003	0.003	0.000	0.000	0.000	0.000
131	A	209	GLU	-1	-0.958	-0.972	38.335	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	210	VAL	0	-0.066	-0.038	40.031	0.003	0.003	0.000	0.000	0.000	0.000
133	A	211	LEU	0	-0.025	-0.014	34.806	0.004	0.004	0.000	0.000	0.000	0.000
134	A	212	GLU	-1	-0.847	-0.859	39.411	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	213	TYR	0	-0.059	-0.045	42.366	0.002	0.002	0.000	0.000	0.000	0.000
136	A	214	LEU	0	-0.030	0.003	36.506	0.003	0.003	0.000	0.000	0.000	0.000
137	A	215	GLN	0	0.031	0.008	40.882	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	216	ASP	-1	-0.950	-1.012	39.461	0.002	0.002	0.000	0.000	0.000	0.000
139	A	217	ILE	0	0.013	0.029	33.322	0.000	0.000	0.000	0.000	0.000	0.000
140	A	218	GLY	0	-0.020	-0.003	36.190	0.001	0.001	0.000	0.000	0.000	0.000
141	A	219	LEU	0	0.069	0.028	30.702	0.000	0.000	0.000	0.000	0.000	0.000
142	A	220	GLU	-1	-0.942	-1.013	33.869	0.020	0.020	0.000	0.000	0.000	0.000
143	A	221	TYR	0	0.009	0.029	29.814	0.000	0.000	0.000	0.000	0.000	0.000
144	A	222	LEU	0	-0.047	-0.029	32.165	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	223	THR	0	-0.010	-0.004	33.987	0.005	0.005	0.000	0.000	0.000	0.000
146	A	224	ASP	-1	-0.945	-0.984	36.554	0.041	0.041	0.000	0.000	0.000	0.000
147	A	225	GLY	0	-0.038	-0.009	36.440	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	226	ARG	1	0.894	0.940	30.919	-0.063	-0.063	0.000	0.000	0.000	0.000
149	A	227	PRO	0	0.066	0.037	29.199	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	228	GLY	0	0.083	0.045	28.614	0.004	0.004	0.000	0.000	0.000	0.000
151	A	229	PHE	0	-0.038	-0.007	25.912	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	230	LYS	1	0.945	0.970	31.043	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	231	LEU	0	-0.025	0.003	29.213	0.000	0.000	0.000	0.000	0.000	0.000
154	A	232	LEU	0	-0.060	-0.033	33.597	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	233	PHE	0	0.057	0.028	32.063	0.000	0.000	0.000	0.000	0.000	0.000
156	A	234	ARG	1	0.898	0.961	38.111	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	235	PHE	0	0.049	0.007	38.359	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	236	ASP	-1	-0.754	-0.882	43.555	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	237	SER	0	-0.041	0.007	46.966	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	238	SER	0	-0.167	-0.100	48.579	0.000	0.000	0.000	0.000	0.000	0.000
161	A	239	ALA	0	-0.069	-0.046	49.926	0.000	0.000	0.000	0.000	0.000	0.000
162	A	240	ASN	0	0.006	0.013	43.801	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	241	PRO	0	-0.055	-0.013	46.639	0.001	0.001	0.000	0.000	0.000	0.000
164	A	242	PHE	0	-0.005	0.002	44.115	0.001	0.001	0.000	0.000	0.000	0.000
165	A	243	PHE	0	-0.013	-0.003	40.681	0.001	0.001	0.000	0.000	0.000	0.000
166	A	244	THR	0	-0.049	-0.021	45.875	0.001	0.001	0.000	0.000	0.000	0.000
167	A	245	ASN	0	0.014	0.015	42.405	0.000	0.000	0.000	0.000	0.000	0.000
168	A	246	ASP	-1	-0.822	-0.928	45.506	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	247	ILE	0	-0.065	-0.059	40.254	0.000	0.000	0.000	0.000	0.000	0.000
170	A	248	LEU	0	0.002	0.050	37.778	0.001	0.001	0.000	0.000	0.000	0.000
171	A	249	CYS	0	-0.145	-0.079	33.762	0.001	0.001	0.000	0.000	0.000	0.000
172	A	250	LYS	1	0.761	0.866	28.044	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	251	THR	0	-0.014	-0.009	31.799	0.002	0.002	0.000	0.000	0.000	0.000
174	A	252	TYR	0	0.017	0.035	25.887	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	253	PHE	0	-0.028	-0.020	27.761	0.002	0.002	0.000	0.000	0.000	0.000
176	A	254	TYR	0	0.050	0.014	24.390	0.003	0.003	0.000	0.000	0.000	0.000
177	A	255	GLN	0	-0.049	-0.032	21.083	0.000	0.000	0.000	0.000	0.000	0.000
178	A	256	LYS	1	0.839	0.921	25.562	-0.101	-0.101	0.000	0.000	0.000	0.000
179	A	257	GLU	-1	-0.955	-0.986	23.552	0.148	0.148	0.000	0.000	0.000	0.000
180	A	258	LEU	0	0.029	0.026	22.910	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	259	GLY	0	0.029	0.013	18.671	0.016	0.016	0.000	0.000	0.000	0.000
182	A	260	TYR	0	-0.097	-0.059	14.770	0.001	0.001	0.000	0.000	0.000	0.000
183	A	261	SER	0	-0.070	-0.058	15.631	0.010	0.010	0.000	0.000	0.000	0.000
184	A	262	GLY	0	0.054	0.029	17.226	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	263	ASP	-1	-0.877	-0.919	19.256	0.165	0.165	0.000	0.000	0.000	0.000
186	A	264	PHE	0	-0.032	-0.027	21.016	0.015	0.015	0.000	0.000	0.000	0.000
187	A	265	ILE	0	0.029	0.040	18.554	0.009	0.009	0.000	0.000	0.000	0.000
188	A	266	TYR	0	-0.019	-0.003	20.125	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	267	ASP	-1	-0.946	-0.988	21.511	0.102	0.102	0.000	0.000	0.000	0.000
190	A	268	HIS	0	-0.047	0.001	24.079	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	269	ALA	0	0.024	0.011	26.667	0.001	0.001	0.000	0.000	0.000	0.000
192	A	270	GLU	-1	-0.941	-0.985	28.284	0.023	0.023	0.000	0.000	0.000	0.000
193	A	271	GLY	0	0.017	-0.002	31.982	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	273	GLU	-1	-0.825	-0.913	37.120	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	274	ILE	0	0.002	0.012	37.726	0.000	0.000	0.000	0.000	0.000	0.000
196	A	275	SER	0	-0.047	-0.020	41.133	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	276	TRP	0	-0.012	-0.017	38.082	0.000	0.000	0.000	0.000	0.000	0.000
198	A	277	LYS	1	0.864	0.926	45.253	0.013	0.013	0.000	0.000	0.000	0.000
199	A	278	ASP	-1	-0.908	-0.949	47.796	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	279	ASN	0	0.016	-0.023	45.975	0.000	0.000	0.000	0.000	0.000	0.000
201	A	280	ALA	0	-0.043	-0.018	45.336	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	281	HIS	0	-0.056	-0.037	45.410	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	282	ASN	0	0.020	0.010	40.768	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	283	VAL	0	0.038	0.015	37.630	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	284	THR	0	0.012	0.020	35.999	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	285	VAL	0	-0.091	-0.033	37.230	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	286	ASP	-1	-0.878	-0.936	39.715	-0.045	-0.045	0.000	0.000	0.000	0.000
208	A	287	LEU	0	0.011	0.000	41.553	0.002	0.002	0.000	0.000	0.000	0.000
209	A	288	GLU	-1	-0.880	-0.937	42.477	-0.042	-0.042	0.000	0.000	0.000	0.000
210	A	289	MET	0	-0.077	-0.047	46.866	0.001	0.001	0.000	0.000	0.000	0.000
211	A	290	ARG	1	0.903	0.957	44.749	0.036	0.036	0.000	0.000	0.000	0.000
212	A	291	LYS	1	0.941	0.979	52.188	0.025	0.025	0.000	0.000	0.000	0.000
213	A	292	GLN	0	-0.011	0.001	52.935	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	302	THR	0	-0.060	-0.067	54.959	0.000	0.000	0.000	0.000	0.000	0.000
215	A	303	ILE	0	0.027	0.029	51.068	0.000	0.000	0.000	0.000	0.000	0.000
216	A	304	GLU	-1	-0.818	-0.908	48.743	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	305	LYS	1	0.853	0.924	44.267	0.035	0.035	0.000	0.000	0.000	0.000
218	A	306	ILE	0	0.054	0.034	41.544	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	307	THR	0	-0.052	-0.034	37.829	0.000	0.000	0.000	0.000	0.000	0.000
220	A	308	PRO	0	-0.017	-0.017	35.504	0.000	0.000	0.000	0.000	0.000	0.000
221	A	309	ILE	0	-0.009	0.023	35.426	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	310	GLU	-1	-0.957	-0.960	28.597	-0.084	-0.084	0.000	0.000	0.000	0.000
223	A	311	SER	0	-0.053	-0.047	32.431	0.001	0.001	0.000	0.000	0.000	0.000
224	A	312	PHE	0	0.112	0.039	30.748	0.001	0.001	0.000	0.000	0.000	0.000
225	A	313	PHE	0	-0.062	-0.046	32.131	0.005	0.005	0.000	0.000	0.000	0.000
226	A	314	ASN	0	0.020	0.011	31.136	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	315	PHE	0	0.032	0.014	27.302	0.005	0.005	0.000	0.000	0.000	0.000
228	A	316	PHE	0	-0.071	-0.055	30.759	0.006	0.006	0.000	0.000	0.000	0.000
229	A	317	ASP	-1	-0.979	-0.992	31.959	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	318	PRO	0	-0.013	0.006	27.835	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	319	PRO	0	0.020	0.017	24.555	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	320	LYS	1	0.833	0.911	27.290	0.010	0.010	0.000	0.000	0.000	0.000
233	A	321	ILE	0	-0.006	0.010	27.118	0.004	0.004	0.000	0.000	0.000	0.000
234	A	322	GLN	0	0.042	0.006	24.487	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	323	ASN	0	-0.011	0.005	25.048	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	324	GLU	-1	-0.957	-0.993	24.833	0.046	0.046	0.000	0.000	0.000	0.000
237	A	325	ASP	-1	-0.852	-0.918	20.330	0.092	0.092	0.000	0.000	0.000	0.000
238	A	326	GLN	0	-0.184	-0.103	21.436	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	327	ASP	-1	-0.929	-0.964	20.766	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	328	GLU	-1	-0.802	-0.887	19.052	-0.113	-0.113	0.000	0.000	0.000	0.000
241	A	329	GLU	-1	-1.089	-1.037	21.349	-0.111	-0.111	0.000	0.000	0.000	0.000
242	A	330	LEU	0	-0.160	-0.102	22.592	0.004	0.004	0.000	0.000	0.000	0.000
243	A	331	GLU	-1	-0.816	-0.928	17.886	0.026	0.026	0.000	0.000	0.000	0.000
244	A	332	GLU	-1	-0.869	-0.940	16.146	-0.114	-0.114	0.000	0.000	0.000	0.000
245	A	333	ASP	-1	-0.931	-0.934	18.396	-0.095	-0.095	0.000	0.000	0.000	0.000
246	A	334	LEU	0	-0.156	-0.110	21.191	0.005	0.005	0.000	0.000	0.000	0.000
247	A	335	GLU	-1	-0.951	-0.936	16.250	0.073	0.073	0.000	0.000	0.000	0.000
248	A	336	GLU	-1	-0.867	-0.952	16.028	-0.156	-0.156	0.000	0.000	0.000	0.000
249	A	337	ARG	1	0.901	0.968	18.719	0.048	0.048	0.000	0.000	0.000	0.000
250	A	338	LEU	0	-0.006	-0.021	21.285	0.002	0.002	0.000	0.000	0.000	0.000
251	A	339	ALA	0	0.013	0.027	16.775	0.005	0.005	0.000	0.000	0.000	0.000
252	A	340	LEU	0	0.002	0.004	18.820	0.002	0.002	0.000	0.000	0.000	0.000
253	A	341	ASP	-1	-0.744	-0.869	20.754	0.004	0.004	0.000	0.000	0.000	0.000
254	A	342	TYR	0	-0.009	-0.024	20.339	0.005	0.005	0.000	0.000	0.000	0.000
255	A	343	SER	0	-0.019	-0.001	18.893	0.007	0.007	0.000	0.000	0.000	0.000
256	A	344	ILE	0	0.035	0.012	20.823	0.003	0.003	0.000	0.000	0.000	0.000
257	A	345	GLY	0	0.024	-0.003	24.175	0.002	0.002	0.000	0.000	0.000	0.000
258	A	346	GLU	-1	-0.881	-0.964	21.539	0.054	0.054	0.000	0.000	0.000	0.000
259	A	347	GLN	0	0.012	0.028	21.512	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	348	LEU	0	-0.033	-0.020	24.719	0.002	0.002	0.000	0.000	0.000	0.000
261	A	349	LYS	1	0.907	0.958	25.662	-0.048	-0.048	0.000	0.000	0.000	0.000
262	A	350	ASP	-1	-0.924	-0.963	24.121	0.036	0.036	0.000	0.000	0.000	0.000
263	A	351	LYS	1	0.831	0.926	21.245	0.038	0.038	0.000	0.000	0.000	0.000
264	A	352	LEU	0	-0.009	0.013	27.501	0.002	0.002	0.000	0.000	0.000	0.000
265	A	353	ILE	0	0.003	0.009	30.289	0.001	0.001	0.000	0.000	0.000	0.000
266	A	354	PRO	0	-0.059	-0.033	29.518	0.001	0.001	0.000	0.000	0.000	0.000
267	A	355	ARG	1	0.868	0.930	30.159	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	356	ALA	0	0.020	0.033	32.772	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	357	VAL	0	-0.022	-0.032	34.475	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	358	ASP	-1	-0.799	-0.899	32.391	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	359	TRP	0	-0.030	-0.006	25.810	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	360	PHE	0	-0.058	-0.018	32.331	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	361	THR	0	0.035	0.003	35.711	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	362	GLY	0	-0.042	-0.002	31.912	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	363	ALA	0	0.043	0.019	30.954	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	364	ALA	0	-0.032	-0.010	29.128	0.000	0.000	0.000	0.000	0.000	0.000
277	A	365	LEU	0	-0.001	-0.014	26.057	0.000	0.000	0.000	0.000	0.000	0.000
278	A	366	GLU	-1	-0.968	-0.961	25.870	-0.045	-0.045	0.000	0.000	0.000	0.000
279	A	367	PHE	0	0.026	0.002	26.888	0.002	0.002	0.000	0.000	0.000	0.000
280	A	368	GLU	-1	-0.933	-0.965	23.518	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	369	PHE	0	-0.145	-0.072	22.202	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	370	GLU	-1	-1.013	-0.998	23.504	-0.017	-0.017	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:70:ILE)