FMO DATABASE

FMODB ID: GNM71

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3718157.53628
FMO2-HF: Nuclear repulsion	3603606.673156
FMO2-HF: Total energy	-114550.863124
FMO2-MP2: Total energy	-114888.935738

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.
-12.37	-7.246	3.479	-2.223	-6.379	0.005

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 : 0.023 / 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	-0.795	-0.891	3.214	-1.782	0.232	0.041	-0.755	-1.299	-0.001
4	A	73	ARG	1	0.888	0.949	2.276	-6.998	-4.424	3.433	-1.339	-4.668	0.006
5	A	74	LEU	0	-0.011	0.005	3.682	-0.065	0.471	0.005	-0.129	-0.412	0.000
6	A	75	GLY	0	0.010	0.008	6.867	-0.109	-0.109	0.000	0.000	0.000	0.000
7	A	76	SER	0	-0.075	-0.050	7.074	0.133	0.133	0.000	0.000	0.000	0.000
8	A	77	LEU	0	-0.007	0.004	8.126	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	78	VAL	0	0.097	0.043	9.281	-0.091	-0.091	0.000	0.000	0.000	0.000
10	A	79	GLY	0	0.040	0.033	11.518	-0.107	-0.107	0.000	0.000	0.000	0.000
11	A	80	GLN	0	-0.055	-0.038	13.071	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	81	ASP	-1	-0.895	-0.939	13.032	0.546	0.546	0.000	0.000	0.000	0.000
13	A	82	SER	0	-0.006	-0.019	15.422	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	83	GLY	0	-0.015	-0.001	17.232	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	84	TYR	0	-0.028	-0.017	18.595	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	85	VAL	0	0.008	-0.004	19.657	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	86	GLY	0	0.026	0.014	21.206	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	87	GLY	0	-0.007	0.009	23.065	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	88	LEU	0	-0.031	0.005	23.470	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	89	PRO	0	0.015	0.000	26.402	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	90	LYS	1	0.898	0.940	29.905	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	91	ASN	0	0.010	0.002	31.830	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	92	VAL	0	0.037	0.023	27.154	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	93	LYS	1	0.855	0.912	25.479	-0.100	-0.100	0.000	0.000	0.000	0.000
25	A	94	GLU	-1	-0.789	-0.882	28.436	0.070	0.070	0.000	0.000	0.000	0.000
26	A	95	LYS	1	0.835	0.910	30.039	-0.087	-0.087	0.000	0.000	0.000	0.000
27	A	96	LEU	0	0.060	0.042	23.496	0.001	0.001	0.000	0.000	0.000	0.000
28	A	97	LEU	0	0.007	0.009	25.967	0.003	0.003	0.000	0.000	0.000	0.000
29	A	98	SER	0	-0.057	-0.027	27.661	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	99	LEU	0	0.038	0.008	24.761	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	100	LYS	1	0.887	0.927	20.040	-0.121	-0.121	0.000	0.000	0.000	0.000
32	A	101	THR	0	-0.020	-0.012	25.027	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	102	LEU	0	0.026	0.018	28.091	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	103	GLN	0	-0.003	0.020	19.528	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	104	SER	0	-0.032	-0.032	25.299	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	105	GLU	-1	-0.930	-0.969	26.462	0.055	0.055	0.000	0.000	0.000	0.000
37	A	106	LEU	0	-0.051	-0.023	25.215	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	107	PHE	0	0.044	0.012	19.740	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	108	GLU	-1	-1.007	-0.981	25.901	0.019	0.019	0.000	0.000	0.000	0.000
40	A	109	VAL	0	-0.020	-0.014	29.415	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	110	GLU	-1	-0.908	-0.972	23.672	0.104	0.104	0.000	0.000	0.000	0.000
42	A	111	LYS	1	0.916	0.953	27.183	0.002	0.002	0.000	0.000	0.000	0.000
43	A	112	GLU	-1	-0.913	-0.952	27.970	0.010	0.010	0.000	0.000	0.000	0.000
44	A	113	PHE	0	-0.022	-0.013	25.588	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	114	GLN	0	0.025	0.004	24.783	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	115	VAL	0	-0.017	0.006	28.414	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	116	GLU	-1	-0.935	-0.974	31.821	0.029	0.029	0.000	0.000	0.000	0.000
48	A	117	MET	0	-0.063	-0.025	27.791	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	118	PHE	0	0.057	0.037	29.165	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	119	GLU	-1	-0.947	-0.974	31.427	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	120	LEU	0	-0.103	-0.049	32.481	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	121	GLU	-1	-0.813	-0.900	28.737	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	122	ASN	0	0.075	0.036	32.906	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	123	LYS	1	0.911	0.955	35.646	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	124	PHE	0	-0.040	-0.046	35.092	0.002	0.002	0.000	0.000	0.000	0.000
56	A	125	LEU	0	0.033	0.042	34.775	0.000	0.000	0.000	0.000	0.000	0.000
57	A	126	GLN	0	-0.057	-0.038	36.708	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	127	LYS	1	0.793	0.912	38.898	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	128	TYR	0	0.027	0.015	33.254	0.002	0.002	0.000	0.000	0.000	0.000
60	A	129	LYS	1	0.915	0.965	38.884	0.024	0.024	0.000	0.000	0.000	0.000
61	A	130	PRO	0	0.030	0.020	40.747	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	131	ILE	0	-0.025	-0.010	40.179	0.000	0.000	0.000	0.000	0.000	0.000
63	A	132	TRP	0	0.035	0.001	33.498	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	133	GLU	-1	-0.891	-0.954	40.360	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	134	GLN	0	-0.093	-0.058	43.746	0.001	0.001	0.000	0.000	0.000	0.000
66	A	135	ARG	1	0.888	0.948	36.143	0.030	0.030	0.000	0.000	0.000	0.000
67	A	136	SER	0	0.009	0.016	41.992	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	137	ARG	1	0.870	0.929	43.313	0.016	0.016	0.000	0.000	0.000	0.000
69	A	138	ILE	0	-0.042	-0.022	45.013	0.000	0.000	0.000	0.000	0.000	0.000
70	A	139	ILE	0	0.038	0.028	40.258	0.000	0.000	0.000	0.000	0.000	0.000
71	A	140	SER	0	-0.005	-0.006	44.519	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	141	GLY	0	0.020	0.018	47.135	0.000	0.000	0.000	0.000	0.000	0.000
73	A	142	GLN	0	-0.074	-0.025	49.643	0.000	0.000	0.000	0.000	0.000	0.000
74	A	143	GLU	-1	-0.831	-0.886	49.527	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	144	GLN	0	0.047	0.030	50.413	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	145	PRO	0	0.075	0.036	48.096	0.001	0.001	0.000	0.000	0.000	0.000
77	A	146	LYS	1	0.769	0.864	50.238	0.010	0.010	0.000	0.000	0.000	0.000
78	A	147	PRO	0	0.070	0.021	51.335	0.000	0.000	0.000	0.000	0.000	0.000
79	A	148	GLU	-1	-0.928	-0.959	51.599	0.001	0.001	0.000	0.000	0.000	0.000
80	A	149	GLN	0	-0.037	-0.025	46.682	0.000	0.000	0.000	0.000	0.000	0.000
81	A	150	ILE	0	0.003	0.016	47.091	0.000	0.000	0.000	0.000	0.000	0.000
82	A	151	ALA	0	0.083	0.055	47.928	0.000	0.000	0.000	0.000	0.000	0.000
83	A	152	LYS	1	0.721	0.830	44.797	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	153	GLY	0	0.026	0.011	43.771	0.001	0.001	0.000	0.000	0.000	0.000
85	A	154	GLN	0	0.012	-0.013	43.587	0.000	0.000	0.000	0.000	0.000	0.000
86	A	155	GLU	-1	-0.835	-0.884	44.655	0.010	0.010	0.000	0.000	0.000	0.000
87	A	156	ILE	0	-0.045	-0.031	39.328	0.002	0.002	0.000	0.000	0.000	0.000
88	A	157	VAL	0	0.052	0.024	40.008	0.001	0.001	0.000	0.000	0.000	0.000
89	A	158	GLU	-1	-0.965	-0.978	40.296	0.008	0.008	0.000	0.000	0.000	0.000
90	A	159	SER	0	-0.122	-0.065	39.278	0.002	0.002	0.000	0.000	0.000	0.000
91	A	160	LEU	0	-0.035	-0.015	34.689	0.004	0.004	0.000	0.000	0.000	0.000
92	A	161	ASN	0	-0.070	-0.030	36.176	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	162	GLU	-1	-0.811	-0.882	36.013	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	163	THR	0	-0.031	-0.043	38.428	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	164	GLU	-1	-0.951	-0.984	38.272	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	165	LEU	0	-0.028	-0.019	39.428	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	166	LEU	0	-0.069	-0.012	42.695	0.001	0.001	0.000	0.000	0.000	0.000
98	A	167	VAL	0	-0.070	-0.037	45.713	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	168	ASP	-1	-0.940	-0.965	49.331	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	169	GLU	-1	-1.037	-1.040	52.821	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	170	GLU	-1	-0.826	-0.891	51.375	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	171	GLU	-1	-1.049	-1.018	54.355	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	181	GLN	0	-0.005	-0.008	52.707	0.000	0.000	0.000	0.000	0.000	0.000
104	A	182	VAL	0	0.005	0.003	48.702	0.000	0.000	0.000	0.000	0.000	0.000
105	A	183	LYS	1	0.817	0.880	51.048	0.021	0.021	0.000	0.000	0.000	0.000
106	A	184	GLY	0	0.041	0.026	47.990	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	185	ILE	0	-0.076	-0.026	41.935	0.002	0.002	0.000	0.000	0.000	0.000
108	A	186	PRO	0	0.000	-0.015	43.647	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	187	SER	0	0.023	-0.011	40.459	0.001	0.001	0.000	0.000	0.000	0.000
110	A	188	PHE	0	-0.064	-0.007	37.622	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	189	TRP	0	0.025	-0.014	34.900	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	190	LEU	0	0.039	0.038	35.316	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	191	THR	0	0.013	-0.016	34.655	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	192	ALA	0	-0.036	-0.020	33.286	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	193	LEU	0	-0.034	-0.029	30.627	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	194	GLU	-1	-0.884	-0.950	29.981	-0.089	-0.089	0.000	0.000	0.000	0.000
117	A	195	ASN	0	-0.076	-0.040	29.592	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	196	LEU	0	-0.020	-0.003	26.151	0.003	0.003	0.000	0.000	0.000	0.000
119	A	197	PRO	0	0.003	-0.012	21.965	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	198	ILE	0	-0.004	0.012	19.846	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	199	VAL	0	-0.037	-0.027	23.226	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	200	CYS	0	-0.005	0.016	26.275	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	201	ASP	-1	-0.901	-0.955	23.695	-0.161	-0.161	0.000	0.000	0.000	0.000
124	A	202	THR	0	-0.076	-0.046	26.053	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	203	ILE	0	-0.070	-0.015	28.500	0.005	0.005	0.000	0.000	0.000	0.000
126	A	204	THR	0	-0.013	-0.035	31.982	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	205	ASP	-1	-0.908	-0.961	34.711	-0.076	-0.076	0.000	0.000	0.000	0.000
128	A	206	ARG	1	0.830	0.912	38.220	0.080	0.080	0.000	0.000	0.000	0.000
129	A	207	ASP	-1	-0.778	-0.851	34.747	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	208	ALA	0	0.065	0.029	36.963	0.004	0.004	0.000	0.000	0.000	0.000
131	A	209	GLU	-1	-0.968	-0.992	38.254	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	210	VAL	0	-0.065	-0.035	39.676	0.004	0.004	0.000	0.000	0.000	0.000
133	A	211	LEU	0	-0.002	-0.009	34.644	0.004	0.004	0.000	0.000	0.000	0.000
134	A	212	GLU	-1	-0.827	-0.870	39.099	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	213	TYR	0	-0.056	-0.031	42.135	0.004	0.004	0.000	0.000	0.000	0.000
136	A	214	LEU	0	-0.029	0.004	36.190	0.002	0.002	0.000	0.000	0.000	0.000
137	A	215	GLN	0	-0.005	-0.031	40.844	0.001	0.001	0.000	0.000	0.000	0.000
138	A	216	ASP	-1	-0.845	-0.926	39.394	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	217	ILE	0	0.045	0.046	32.971	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	218	GLY	0	-0.005	0.001	36.044	0.004	0.004	0.000	0.000	0.000	0.000
141	A	219	LEU	0	0.026	0.006	30.424	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	220	GLU	-1	-0.863	-0.928	33.879	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	221	TYR	0	-0.007	-0.024	29.400	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	222	LEU	0	-0.047	-0.018	31.040	0.003	0.003	0.000	0.000	0.000	0.000
145	A	223	THR	0	-0.004	-0.005	33.508	0.003	0.003	0.000	0.000	0.000	0.000
146	A	224	ASP	-1	-0.957	-0.974	36.022	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	225	GLY	0	-0.040	-0.034	35.615	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	226	ARG	1	0.860	0.939	28.678	0.072	0.072	0.000	0.000	0.000	0.000
149	A	227	PRO	0	0.042	0.033	28.498	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	228	GLY	0	0.064	0.036	27.918	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	229	PHE	0	-0.034	-0.022	25.415	0.012	0.012	0.000	0.000	0.000	0.000
152	A	230	LYS	1	0.914	0.955	30.532	0.039	0.039	0.000	0.000	0.000	0.000
153	A	231	LEU	0	0.003	0.015	28.647	0.006	0.006	0.000	0.000	0.000	0.000
154	A	232	LEU	0	-0.071	-0.047	33.070	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	233	PHE	0	0.077	0.040	31.392	0.004	0.004	0.000	0.000	0.000	0.000
156	A	234	ARG	1	0.828	0.907	37.532	0.036	0.036	0.000	0.000	0.000	0.000
157	A	235	PHE	0	0.066	0.015	37.951	0.000	0.000	0.000	0.000	0.000	0.000
158	A	236	ASP	-1	-0.795	-0.870	43.335	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	237	SER	0	-0.057	-0.036	46.917	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	238	SER	0	-0.113	-0.088	48.256	0.000	0.000	0.000	0.000	0.000	0.000
161	A	239	ALA	0	-0.058	-0.024	49.670	0.001	0.001	0.000	0.000	0.000	0.000
162	A	240	ASN	0	0.042	0.037	43.505	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	241	PRO	0	-0.035	-0.013	46.597	0.000	0.000	0.000	0.000	0.000	0.000
164	A	242	PHE	0	-0.011	0.007	43.625	0.000	0.000	0.000	0.000	0.000	0.000
165	A	243	PHE	0	0.031	0.015	40.273	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	244	THR	0	-0.038	-0.028	45.373	0.002	0.002	0.000	0.000	0.000	0.000
167	A	245	ASN	0	-0.055	-0.014	42.474	0.002	0.002	0.000	0.000	0.000	0.000
168	A	246	ASP	-1	-0.839	-0.921	44.010	-0.039	-0.039	0.000	0.000	0.000	0.000
169	A	247	ILE	0	-0.077	-0.046	39.702	0.001	0.001	0.000	0.000	0.000	0.000
170	A	248	LEU	0	0.015	0.049	37.190	0.000	0.000	0.000	0.000	0.000	0.000
171	A	249	CYS	0	-0.158	-0.110	33.229	0.007	0.007	0.000	0.000	0.000	0.000
172	A	250	LYS	1	0.796	0.897	27.196	0.121	0.121	0.000	0.000	0.000	0.000
173	A	251	THR	0	-0.048	-0.025	31.502	0.007	0.007	0.000	0.000	0.000	0.000
174	A	252	TYR	0	-0.002	-0.006	25.329	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	253	PHE	0	-0.028	-0.019	27.459	0.013	0.013	0.000	0.000	0.000	0.000
176	A	254	TYR	0	0.026	0.002	23.746	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	255	GLN	0	-0.089	-0.052	20.130	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	256	LYS	1	0.777	0.864	24.518	0.086	0.086	0.000	0.000	0.000	0.000
179	A	257	GLU	-1	-0.857	-0.904	22.481	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	258	LEU	0	0.024	0.017	22.128	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	259	GLY	0	0.038	0.024	17.955	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	260	TYR	0	-0.076	-0.052	14.916	0.013	0.013	0.000	0.000	0.000	0.000
183	A	261	SER	0	-0.070	-0.069	15.830	0.035	0.035	0.000	0.000	0.000	0.000
184	A	262	GLY	0	0.000	0.010	17.439	0.010	0.010	0.000	0.000	0.000	0.000
185	A	263	ASP	-1	-0.867	-0.904	19.035	0.027	0.027	0.000	0.000	0.000	0.000
186	A	264	PHE	0	-0.001	-0.009	21.014	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	265	ILE	0	0.018	0.027	17.588	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	266	TYR	0	-0.022	-0.052	19.710	0.007	0.007	0.000	0.000	0.000	0.000
189	A	267	ASP	-1	-0.894	-0.938	21.014	-0.101	-0.101	0.000	0.000	0.000	0.000
190	A	268	HIS	0	-0.027	-0.019	23.746	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	269	ALA	0	0.047	0.024	25.565	0.007	0.007	0.000	0.000	0.000	0.000
192	A	270	GLU	-1	-0.905	-0.946	27.344	-0.077	-0.077	0.000	0.000	0.000	0.000
193	A	271	GLY	0	0.032	0.020	31.030	0.003	0.003	0.000	0.000	0.000	0.000
194	A	273	GLU	-1	-0.783	-0.884	36.885	-0.064	-0.064	0.000	0.000	0.000	0.000
195	A	274	ILE	0	0.010	0.015	36.497	0.003	0.003	0.000	0.000	0.000	0.000
196	A	275	SER	0	-0.034	-0.024	40.615	0.000	0.000	0.000	0.000	0.000	0.000
197	A	276	TRP	0	-0.005	-0.018	37.280	0.003	0.003	0.000	0.000	0.000	0.000
198	A	277	LYS	1	0.793	0.896	44.668	0.046	0.046	0.000	0.000	0.000	0.000
199	A	278	ASP	-1	-0.840	-0.919	47.191	-0.053	-0.053	0.000	0.000	0.000	0.000
200	A	279	ASN	0	-0.010	-0.013	44.496	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	280	ALA	0	-0.017	-0.011	44.951	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	281	HIS	0	-0.082	-0.057	44.857	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	282	ASN	0	0.003	-0.005	40.497	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	283	VAL	0	0.040	0.017	37.336	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	284	THR	0	0.023	0.026	35.082	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	285	VAL	0	-0.067	-0.016	36.614	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	286	ASP	-1	-0.808	-0.890	39.133	-0.079	-0.079	0.000	0.000	0.000	0.000
208	A	287	LEU	0	-0.020	-0.021	41.210	0.001	0.001	0.000	0.000	0.000	0.000
209	A	288	GLU	-1	-0.745	-0.851	42.988	-0.076	-0.076	0.000	0.000	0.000	0.000
210	A	289	MET	0	-0.082	-0.040	46.136	0.001	0.001	0.000	0.000	0.000	0.000
211	A	290	ARG	1	0.822	0.902	44.261	0.075	0.075	0.000	0.000	0.000	0.000
212	A	291	LYS	1	0.908	0.944	51.579	0.048	0.048	0.000	0.000	0.000	0.000
213	A	292	GLN	0	0.003	0.012	51.937	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	302	THR	0	-0.052	-0.061	54.092	0.001	0.001	0.000	0.000	0.000	0.000
215	A	303	ILE	0	0.005	0.028	51.005	0.000	0.000	0.000	0.000	0.000	0.000
216	A	304	GLU	-1	-0.813	-0.901	47.917	-0.062	-0.062	0.000	0.000	0.000	0.000
217	A	305	LYS	1	0.773	0.876	43.854	0.071	0.071	0.000	0.000	0.000	0.000
218	A	306	ILE	0	0.048	0.036	41.165	0.002	0.002	0.000	0.000	0.000	0.000
219	A	307	THR	0	-0.021	-0.019	37.580	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	308	PRO	0	-0.006	-0.015	34.532	0.002	0.002	0.000	0.000	0.000	0.000
221	A	309	ILE	0	-0.058	-0.019	34.821	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	310	GLU	-1	-0.949	-0.961	27.247	-0.178	-0.178	0.000	0.000	0.000	0.000
223	A	311	SER	0	-0.026	-0.046	31.611	0.006	0.006	0.000	0.000	0.000	0.000
224	A	312	PHE	0	0.102	0.057	30.505	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	313	PHE	0	-0.041	-0.036	31.618	0.000	0.000	0.000	0.000	0.000	0.000
226	A	314	ASN	0	0.032	0.005	30.042	0.002	0.002	0.000	0.000	0.000	0.000
227	A	315	PHE	0	0.031	0.028	26.442	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	316	PHE	0	-0.056	-0.037	29.934	0.003	0.003	0.000	0.000	0.000	0.000
229	A	317	ASP	-1	-0.986	-0.991	31.462	-0.108	-0.108	0.000	0.000	0.000	0.000
230	A	318	PRO	0	-0.011	0.006	27.264	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	319	PRO	0	0.015	0.003	23.846	0.005	0.005	0.000	0.000	0.000	0.000
232	A	320	LYS	1	0.834	0.913	26.036	0.181	0.181	0.000	0.000	0.000	0.000
233	A	321	ILE	0	0.001	0.007	26.260	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	322	GLN	0	-0.005	-0.006	23.710	0.000	0.000	0.000	0.000	0.000	0.000
235	A	323	ASN	0	-0.002	0.010	24.172	0.014	0.014	0.000	0.000	0.000	0.000
236	A	324	GLU	-1	-0.942	-0.981	23.735	-0.157	-0.157	0.000	0.000	0.000	0.000
237	A	325	ASP	-1	-0.850	-0.902	19.180	-0.248	-0.248	0.000	0.000	0.000	0.000
238	A	326	GLN	0	-0.139	-0.097	20.571	0.002	0.002	0.000	0.000	0.000	0.000
239	A	327	ASP	-1	-0.957	-0.958	20.779	-0.223	-0.223	0.000	0.000	0.000	0.000
240	A	328	GLU	-1	-0.955	-0.984	18.934	-0.389	-0.389	0.000	0.000	0.000	0.000
241	A	329	GLU	-1	-1.008	-1.001	20.418	-0.221	-0.221	0.000	0.000	0.000	0.000
242	A	330	LEU	0	-0.119	-0.085	22.112	0.012	0.012	0.000	0.000	0.000	0.000
243	A	331	GLU	-1	-0.934	-0.954	16.406	-0.426	-0.426	0.000	0.000	0.000	0.000
244	A	332	GLU	-1	-0.767	-0.888	15.629	-0.403	-0.403	0.000	0.000	0.000	0.000
245	A	333	ASP	-1	-0.826	-0.870	17.646	-0.264	-0.264	0.000	0.000	0.000	0.000
246	A	334	LEU	0	-0.064	-0.053	20.361	0.026	0.026	0.000	0.000	0.000	0.000
247	A	335	GLU	-1	-0.964	-0.960	15.730	-0.397	-0.397	0.000	0.000	0.000	0.000
248	A	336	GLU	-1	-0.899	-0.955	15.040	-0.543	-0.543	0.000	0.000	0.000	0.000
249	A	337	ARG	1	0.781	0.861	17.578	0.262	0.262	0.000	0.000	0.000	0.000
250	A	338	LEU	0	-0.001	-0.006	20.511	0.029	0.029	0.000	0.000	0.000	0.000
251	A	339	ALA	0	0.002	0.008	16.120	0.024	0.024	0.000	0.000	0.000	0.000
252	A	340	LEU	0	-0.006	-0.004	18.225	0.021	0.021	0.000	0.000	0.000	0.000
253	A	341	ASP	-1	-0.784	-0.881	20.170	-0.122	-0.122	0.000	0.000	0.000	0.000
254	A	342	TYR	0	0.015	-0.001	19.139	0.031	0.031	0.000	0.000	0.000	0.000
255	A	343	SER	0	-0.036	-0.005	18.522	0.021	0.021	0.000	0.000	0.000	0.000
256	A	344	ILE	0	0.050	0.013	20.497	0.021	0.021	0.000	0.000	0.000	0.000
257	A	345	GLY	0	0.028	0.011	23.908	0.017	0.017	0.000	0.000	0.000	0.000
258	A	346	GLU	-1	-0.788	-0.861	20.656	-0.067	-0.067	0.000	0.000	0.000	0.000
259	A	347	GLN	0	-0.014	0.005	20.913	0.021	0.021	0.000	0.000	0.000	0.000
260	A	348	LEU	0	0.011	-0.004	24.612	0.014	0.014	0.000	0.000	0.000	0.000
261	A	349	LYS	1	0.756	0.851	23.838	0.065	0.065	0.000	0.000	0.000	0.000
262	A	350	ASP	-1	-0.875	-0.928	24.178	-0.040	-0.040	0.000	0.000	0.000	0.000
263	A	351	LYS	1	0.791	0.892	21.021	0.081	0.081	0.000	0.000	0.000	0.000
264	A	352	LEU	0	0.013	0.020	27.189	0.008	0.008	0.000	0.000	0.000	0.000
265	A	353	ILE	0	-0.007	-0.006	30.060	0.007	0.007	0.000	0.000	0.000	0.000
266	A	354	PRO	0	-0.050	-0.037	29.581	0.006	0.006	0.000	0.000	0.000	0.000
267	A	355	ARG	1	0.861	0.940	29.969	0.013	0.013	0.000	0.000	0.000	0.000
268	A	356	ALA	0	0.036	0.033	32.479	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	357	VAL	0	-0.034	-0.020	34.276	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	358	ASP	-1	-0.787	-0.899	31.701	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	359	TRP	0	-0.024	-0.009	25.056	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	360	PHE	0	-0.040	-0.008	31.875	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	361	THR	0	-0.019	-0.026	35.003	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	362	GLY	0	0.009	0.016	31.339	0.000	0.000	0.000	0.000	0.000	0.000
275	A	363	ALA	0	0.030	0.021	30.121	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	364	ALA	0	-0.013	-0.008	28.277	0.004	0.004	0.000	0.000	0.000	0.000
277	A	365	LEU	0	-0.022	-0.009	25.008	0.001	0.001	0.000	0.000	0.000	0.000
278	A	366	GLU	-1	-0.984	-0.978	24.995	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	367	PHE	0	0.018	-0.007	26.288	0.007	0.007	0.000	0.000	0.000	0.000
280	A	368	GLU	-1	-0.862	-0.914	22.587	-0.043	-0.043	0.000	0.000	0.000	0.000
281	A	369	PHE	0	-0.087	-0.032	20.692	0.005	0.005	0.000	0.000	0.000	0.000
282	A	370	GLU	-1	-1.084	-1.039	22.927	0.037	0.037	0.000	0.000	0.000	0.000

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