FMO DATABASE

FMODB ID: 14QVZ

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	OptHSide
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	-3718556.610389
FMO2-HF: Nuclear repulsion	3604008.576755
FMO2-HF: Total energy	-114548.033634
FMO2-MP2: Total energy	-114886.58535

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.
-21.607	-12.328	5.953	-4.769	-10.464	0.029

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 : 0.032 / q_NPA : -0.006

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	-0.874	-0.925	2.468	-5.876	-0.311	0.477	-2.795	-3.248	0.013
4	A	73	ARG	1	0.864	0.925	2.343	-8.565	-5.953	4.735	-1.420	-5.927	0.009
5	A	74	LEU	0	0.034	0.000	2.995	-1.021	0.081	0.741	-0.554	-1.289	0.007
6	A	75	GLY	0	0.015	0.026	6.444	-0.812	-0.812	0.000	0.000	0.000	0.000
7	A	76	SER	0	-0.084	-0.056	6.334	-0.235	-0.235	0.000	0.000	0.000	0.000
8	A	77	LEU	0	0.002	0.004	7.282	-0.222	-0.222	0.000	0.000	0.000	0.000
9	A	78	VAL	0	0.069	0.023	8.783	-0.319	-0.319	0.000	0.000	0.000	0.000
10	A	79	GLY	0	0.047	0.047	10.778	-0.276	-0.276	0.000	0.000	0.000	0.000
11	A	80	GLN	0	-0.014	-0.019	12.647	-0.096	-0.096	0.000	0.000	0.000	0.000
12	A	81	ASP	-1	-0.907	-0.924	12.587	1.074	1.074	0.000	0.000	0.000	0.000
13	A	82	SER	0	-0.017	-0.033	14.557	-0.140	-0.140	0.000	0.000	0.000	0.000
14	A	83	GLY	0	-0.007	0.001	16.517	-0.103	-0.103	0.000	0.000	0.000	0.000
15	A	84	TYR	0	-0.037	-0.032	17.937	-0.091	-0.091	0.000	0.000	0.000	0.000
16	A	85	VAL	0	-0.003	-0.004	18.865	-0.068	-0.068	0.000	0.000	0.000	0.000
17	A	86	GLY	0	0.048	0.028	20.489	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	87	GLY	0	-0.037	-0.018	22.349	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	88	LEU	0	-0.028	0.010	23.042	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	89	PRO	0	-0.003	-0.006	26.063	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	90	LYS	1	0.993	1.012	29.326	-0.145	-0.145	0.000	0.000	0.000	0.000
22	A	91	ASN	0	0.048	0.010	31.171	0.002	0.002	0.000	0.000	0.000	0.000
23	A	92	VAL	0	0.043	0.021	26.886	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	93	LYS	1	0.865	0.922	25.038	-0.272	-0.272	0.000	0.000	0.000	0.000
25	A	94	GLU	-1	-0.881	-0.956	27.676	0.182	0.182	0.000	0.000	0.000	0.000
26	A	95	LYS	1	0.848	0.919	29.273	-0.193	-0.193	0.000	0.000	0.000	0.000
27	A	96	LEU	0	0.062	0.047	22.802	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	97	LEU	0	-0.007	0.012	25.858	0.005	0.005	0.000	0.000	0.000	0.000
29	A	98	SER	0	-0.058	-0.035	27.506	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	99	LEU	0	0.031	0.011	24.543	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	100	LYS	1	0.895	0.929	20.013	-0.367	-0.367	0.000	0.000	0.000	0.000
32	A	101	THR	0	-0.031	-0.014	25.122	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	102	LEU	0	0.022	0.007	28.342	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	103	GLN	0	-0.013	0.021	19.694	0.003	0.003	0.000	0.000	0.000	0.000
35	A	104	SER	0	-0.019	-0.023	25.442	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	105	GLU	-1	-0.916	-0.953	26.599	0.140	0.140	0.000	0.000	0.000	0.000
37	A	106	LEU	0	-0.026	-0.012	24.744	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	107	PHE	0	0.026	0.006	19.983	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	108	GLU	-1	-0.999	-0.981	26.148	0.090	0.090	0.000	0.000	0.000	0.000
40	A	109	VAL	0	-0.043	-0.030	29.573	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	110	GLU	-1	-0.900	-0.974	23.994	0.204	0.204	0.000	0.000	0.000	0.000
42	A	111	LYS	1	0.894	0.947	27.281	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	112	GLU	-1	-0.910	-0.951	28.452	0.051	0.051	0.000	0.000	0.000	0.000
44	A	113	PHE	0	-0.041	-0.022	26.259	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	114	GLN	0	0.031	0.001	25.025	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	115	VAL	0	-0.005	0.010	28.611	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	116	GLU	-1	-0.906	-0.956	31.889	0.057	0.057	0.000	0.000	0.000	0.000
48	A	117	MET	0	-0.073	-0.025	28.270	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	118	PHE	0	0.054	0.027	29.476	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	119	GLU	-1	-0.952	-0.971	31.515	0.023	0.023	0.000	0.000	0.000	0.000
51	A	120	LEU	0	-0.086	-0.045	32.862	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	121	GLU	-1	-0.833	-0.918	28.888	0.006	0.006	0.000	0.000	0.000	0.000
53	A	122	ASN	0	0.087	0.039	33.309	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	123	LYS	1	0.884	0.945	35.859	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	124	PHE	0	-0.002	-0.031	35.453	0.000	0.000	0.000	0.000	0.000	0.000
56	A	125	LEU	0	0.034	0.055	34.767	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	126	GLN	0	-0.063	-0.039	36.724	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	127	LYS	1	0.802	0.906	39.606	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	128	TYR	0	-0.001	0.009	33.519	0.002	0.002	0.000	0.000	0.000	0.000
60	A	129	LYS	1	0.914	0.956	39.006	0.026	0.026	0.000	0.000	0.000	0.000
61	A	130	PRO	0	0.023	0.019	40.821	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	131	ILE	0	-0.001	-0.001	40.112	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	132	TRP	0	0.030	-0.005	33.667	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	133	GLU	-1	-0.897	-0.953	40.491	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	134	GLN	0	-0.088	-0.051	43.675	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	135	ARG	1	0.960	0.984	35.964	0.049	0.049	0.000	0.000	0.000	0.000
67	A	136	SER	0	0.018	0.031	42.211	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	137	ARG	1	0.892	0.930	43.363	0.026	0.026	0.000	0.000	0.000	0.000
69	A	138	ILE	0	-0.042	-0.018	45.197	0.000	0.000	0.000	0.000	0.000	0.000
70	A	139	ILE	0	0.013	0.005	40.534	0.000	0.000	0.000	0.000	0.000	0.000
71	A	140	SER	0	-0.025	-0.009	44.803	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	141	GLY	0	0.052	0.036	47.233	0.000	0.000	0.000	0.000	0.000	0.000
73	A	142	GLN	0	-0.115	-0.042	49.668	0.001	0.001	0.000	0.000	0.000	0.000
74	A	143	GLU	-1	-0.813	-0.879	49.710	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	144	GLN	0	0.023	0.003	50.424	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	145	PRO	0	0.070	0.028	48.921	0.002	0.002	0.000	0.000	0.000	0.000
77	A	146	LYS	1	0.778	0.876	50.903	0.023	0.023	0.000	0.000	0.000	0.000
78	A	147	PRO	0	0.066	0.025	51.817	0.000	0.000	0.000	0.000	0.000	0.000
79	A	148	GLU	-1	-0.928	-0.961	52.292	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	149	GLN	0	-0.060	-0.037	47.640	0.000	0.000	0.000	0.000	0.000	0.000
81	A	150	ILE	0	0.003	-0.011	47.879	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	151	ALA	0	0.076	0.067	48.585	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	152	LYS	1	0.781	0.866	44.851	0.008	0.008	0.000	0.000	0.000	0.000
84	A	153	GLY	0	0.023	0.012	44.020	0.000	0.000	0.000	0.000	0.000	0.000
85	A	154	GLN	0	0.041	0.017	43.881	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	155	GLU	-1	-0.877	-0.911	45.181	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	156	ILE	0	-0.056	-0.048	39.866	0.001	0.001	0.000	0.000	0.000	0.000
88	A	157	VAL	0	0.062	0.028	40.357	0.000	0.000	0.000	0.000	0.000	0.000
89	A	158	GLU	-1	-0.957	-0.954	40.590	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	159	SER	0	-0.113	-0.041	40.718	0.001	0.001	0.000	0.000	0.000	0.000
91	A	160	LEU	0	-0.059	-0.036	35.333	0.003	0.003	0.000	0.000	0.000	0.000
92	A	161	ASN	0	-0.100	-0.058	36.681	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	162	GLU	-1	-0.858	-0.930	36.518	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	163	THR	0	-0.006	-0.039	39.028	0.001	0.001	0.000	0.000	0.000	0.000
95	A	164	GLU	-1	-0.946	-0.967	38.525	-0.052	-0.052	0.000	0.000	0.000	0.000
96	A	165	LEU	0	-0.034	-0.023	39.855	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	166	LEU	0	-0.069	-0.009	43.282	0.002	0.002	0.000	0.000	0.000	0.000
98	A	167	VAL	0	-0.048	-0.029	46.237	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	168	ASP	-1	-0.961	-0.977	49.656	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	169	GLU	-1	-1.016	-1.027	53.050	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	170	GLU	-1	-0.845	-0.895	51.696	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	171	GLU	-1	-1.040	-1.019	54.644	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	181	GLN	0	-0.007	-0.009	53.179	0.000	0.000	0.000	0.000	0.000	0.000
104	A	182	VAL	0	0.003	-0.003	49.142	0.001	0.001	0.000	0.000	0.000	0.000
105	A	183	LYS	1	0.850	0.911	51.561	0.037	0.037	0.000	0.000	0.000	0.000
106	A	184	GLY	0	0.055	0.031	48.301	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	185	ILE	0	-0.075	-0.017	41.968	0.001	0.001	0.000	0.000	0.000	0.000
108	A	186	PRO	0	-0.008	-0.023	43.882	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	187	SER	0	0.064	0.001	40.761	0.000	0.000	0.000	0.000	0.000	0.000
110	A	188	PHE	0	-0.035	0.007	37.602	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	189	TRP	0	0.026	-0.006	34.922	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	190	LEU	0	0.011	0.035	35.463	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	191	THR	0	0.021	-0.019	35.087	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	192	ALA	0	-0.052	-0.031	33.744	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	193	LEU	0	-0.042	-0.034	30.951	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	194	GLU	-1	-0.860	-0.916	30.144	-0.145	-0.145	0.000	0.000	0.000	0.000
117	A	195	ASN	0	-0.100	-0.057	29.728	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	196	LEU	0	-0.052	-0.025	26.199	0.002	0.002	0.000	0.000	0.000	0.000
119	A	197	PRO	0	0.056	0.041	22.313	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	198	ILE	0	0.000	-0.004	20.374	0.014	0.014	0.000	0.000	0.000	0.000
121	A	199	VAL	0	-0.027	-0.041	23.396	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	200	CYS	0	-0.021	-0.007	26.728	0.006	0.006	0.000	0.000	0.000	0.000
123	A	201	ASP	-1	-0.910	-0.930	24.265	-0.257	-0.257	0.000	0.000	0.000	0.000
124	A	202	THR	0	-0.074	-0.045	27.119	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	203	ILE	0	-0.104	-0.032	29.205	0.010	0.010	0.000	0.000	0.000	0.000
126	A	204	THR	0	0.038	0.011	32.461	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	205	ASP	-1	-0.887	-0.956	35.000	-0.123	-0.123	0.000	0.000	0.000	0.000
128	A	206	ARG	1	0.850	0.928	38.339	0.113	0.113	0.000	0.000	0.000	0.000
129	A	207	ASP	-1	-0.753	-0.864	35.218	-0.134	-0.134	0.000	0.000	0.000	0.000
130	A	208	ALA	0	0.055	0.018	36.967	0.005	0.005	0.000	0.000	0.000	0.000
131	A	209	GLU	-1	-0.969	-0.982	38.265	-0.085	-0.085	0.000	0.000	0.000	0.000
132	A	210	VAL	0	-0.059	-0.036	39.891	0.006	0.006	0.000	0.000	0.000	0.000
133	A	211	LEU	0	-0.029	-0.017	34.836	0.007	0.007	0.000	0.000	0.000	0.000
134	A	212	GLU	-1	-0.860	-0.884	39.333	-0.076	-0.076	0.000	0.000	0.000	0.000
135	A	213	TYR	0	-0.052	-0.044	42.283	0.005	0.005	0.000	0.000	0.000	0.000
136	A	214	LEU	0	-0.028	0.004	36.196	0.004	0.004	0.000	0.000	0.000	0.000
137	A	215	GLN	0	0.004	-0.022	40.794	0.001	0.001	0.000	0.000	0.000	0.000
138	A	216	ASP	-1	-0.902	-0.958	39.424	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	217	ILE	0	0.011	0.022	33.248	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	218	GLY	0	-0.022	0.000	36.073	0.004	0.004	0.000	0.000	0.000	0.000
141	A	219	LEU	0	0.075	0.030	30.523	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	220	GLU	-1	-0.839	-0.934	33.764	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	221	TYR	0	-0.052	-0.016	29.449	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	222	LEU	0	-0.040	-0.028	31.816	0.003	0.003	0.000	0.000	0.000	0.000
145	A	223	THR	0	-0.013	-0.011	33.812	0.006	0.006	0.000	0.000	0.000	0.000
146	A	224	ASP	-1	-0.945	-0.981	36.390	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	225	GLY	0	-0.036	-0.009	36.095	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	226	ARG	1	0.914	0.949	30.300	0.024	0.024	0.000	0.000	0.000	0.000
149	A	227	PRO	0	0.053	0.032	28.915	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	228	GLY	0	0.066	0.038	28.427	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	229	PHE	0	-0.032	-0.005	25.821	0.012	0.012	0.000	0.000	0.000	0.000
152	A	230	LYS	1	0.894	0.941	30.934	0.038	0.038	0.000	0.000	0.000	0.000
153	A	231	LEU	0	-0.024	0.002	29.021	0.004	0.004	0.000	0.000	0.000	0.000
154	A	232	LEU	0	-0.084	-0.038	33.522	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	233	PHE	0	0.065	0.028	31.922	0.003	0.003	0.000	0.000	0.000	0.000
156	A	234	ARG	1	0.861	0.928	38.025	0.049	0.049	0.000	0.000	0.000	0.000
157	A	235	PHE	0	0.058	0.012	38.320	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	236	ASP	-1	-0.793	-0.882	43.471	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	237	SER	0	-0.045	-0.011	46.881	0.000	0.000	0.000	0.000	0.000	0.000
160	A	238	SER	0	-0.117	-0.080	48.501	0.001	0.001	0.000	0.000	0.000	0.000
161	A	239	ALA	0	-0.073	-0.046	49.884	0.002	0.002	0.000	0.000	0.000	0.000
162	A	240	ASN	0	0.006	0.027	43.740	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	241	PRO	0	-0.012	0.002	46.686	0.002	0.002	0.000	0.000	0.000	0.000
164	A	242	PHE	0	-0.006	0.006	43.982	0.001	0.001	0.000	0.000	0.000	0.000
165	A	243	PHE	0	0.023	0.012	40.619	0.001	0.001	0.000	0.000	0.000	0.000
166	A	244	THR	0	-0.010	-0.008	45.669	0.001	0.001	0.000	0.000	0.000	0.000
167	A	245	ASN	0	-0.033	0.011	42.689	0.003	0.003	0.000	0.000	0.000	0.000
168	A	246	ASP	-1	-0.837	-0.920	45.306	-0.048	-0.048	0.000	0.000	0.000	0.000
169	A	247	ILE	0	-0.064	-0.053	40.020	0.001	0.001	0.000	0.000	0.000	0.000
170	A	248	LEU	0	0.003	0.051	37.631	0.001	0.001	0.000	0.000	0.000	0.000
171	A	249	CYS	0	-0.148	-0.100	33.377	0.008	0.008	0.000	0.000	0.000	0.000
172	A	250	LYS	1	0.786	0.882	27.589	0.139	0.139	0.000	0.000	0.000	0.000
173	A	251	THR	0	-0.013	-0.007	31.529	0.009	0.009	0.000	0.000	0.000	0.000
174	A	252	TYR	0	0.013	0.026	25.639	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	253	PHE	0	-0.030	-0.024	27.377	0.016	0.016	0.000	0.000	0.000	0.000
176	A	254	TYR	0	0.030	0.002	23.793	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	255	GLN	0	-0.037	-0.023	20.438	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	256	LYS	1	0.734	0.860	25.186	0.008	0.008	0.000	0.000	0.000	0.000
179	A	257	GLU	-1	-0.812	-0.885	22.825	0.034	0.034	0.000	0.000	0.000	0.000
180	A	258	LEU	0	0.043	0.030	22.625	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	259	GLY	0	0.032	0.021	18.479	0.011	0.011	0.000	0.000	0.000	0.000
182	A	260	TYR	0	-0.088	-0.056	15.022	0.027	0.027	0.000	0.000	0.000	0.000
183	A	261	SER	0	-0.069	-0.068	15.717	0.035	0.035	0.000	0.000	0.000	0.000
184	A	262	GLY	0	0.031	0.016	17.246	0.007	0.007	0.000	0.000	0.000	0.000
185	A	263	ASP	-1	-0.890	-0.912	19.136	0.085	0.085	0.000	0.000	0.000	0.000
186	A	264	PHE	0	-0.020	-0.021	20.886	0.005	0.005	0.000	0.000	0.000	0.000
187	A	265	ILE	0	0.025	0.029	18.037	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	266	TYR	0	-0.071	-0.063	19.784	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	267	ASP	-1	-0.934	-0.972	21.041	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	268	HIS	0	-0.016	0.002	23.572	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	269	ALA	0	0.013	-0.002	26.155	0.006	0.006	0.000	0.000	0.000	0.000
192	A	270	GLU	-1	-0.934	-0.977	27.858	-0.067	-0.067	0.000	0.000	0.000	0.000
193	A	271	GLY	0	0.022	0.002	31.554	0.000	0.000	0.000	0.000	0.000	0.000
194	A	273	GLU	-1	-0.814	-0.902	36.787	-0.073	-0.073	0.000	0.000	0.000	0.000
195	A	274	ILE	0	-0.018	0.006	36.977	0.003	0.003	0.000	0.000	0.000	0.000
196	A	275	SER	0	-0.046	-0.042	40.808	0.001	0.001	0.000	0.000	0.000	0.000
197	A	276	TRP	0	-0.013	-0.014	37.582	0.004	0.004	0.000	0.000	0.000	0.000
198	A	277	LYS	1	0.814	0.892	44.950	0.061	0.061	0.000	0.000	0.000	0.000
199	A	278	ASP	-1	-0.858	-0.927	47.507	-0.071	-0.071	0.000	0.000	0.000	0.000
200	A	279	ASN	0	-0.001	-0.019	45.126	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	280	ALA	0	-0.023	-0.016	44.986	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	281	HIS	0	-0.101	-0.060	45.144	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	282	ASN	0	0.035	0.014	40.477	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	283	VAL	0	0.012	0.002	37.693	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	284	THR	0	0.028	0.027	35.511	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	285	VAL	0	-0.089	-0.028	36.848	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	286	ASP	-1	-0.838	-0.925	39.365	-0.117	-0.117	0.000	0.000	0.000	0.000
208	A	287	LEU	0	-0.030	-0.006	41.280	0.003	0.003	0.000	0.000	0.000	0.000
209	A	288	GLU	-1	-0.754	-0.867	42.942	-0.107	-0.107	0.000	0.000	0.000	0.000
210	A	289	MET	0	-0.099	-0.035	46.747	0.001	0.001	0.000	0.000	0.000	0.000
211	A	290	ARG	1	0.816	0.899	44.425	0.101	0.101	0.000	0.000	0.000	0.000
212	A	291	LYS	1	0.944	0.980	52.110	0.065	0.065	0.000	0.000	0.000	0.000
213	A	292	GLN	0	-0.011	0.000	52.594	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	302	THR	0	-0.060	-0.071	54.782	0.001	0.001	0.000	0.000	0.000	0.000
215	A	303	ILE	0	0.014	0.021	51.076	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	304	GLU	-1	-0.801	-0.906	48.446	-0.079	-0.079	0.000	0.000	0.000	0.000
217	A	305	LYS	1	0.846	0.925	43.546	0.097	0.097	0.000	0.000	0.000	0.000
218	A	306	ILE	0	0.027	0.021	41.238	0.000	0.000	0.000	0.000	0.000	0.000
219	A	307	THR	0	-0.049	-0.044	37.765	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	308	PRO	0	-0.002	-0.012	34.935	0.001	0.001	0.000	0.000	0.000	0.000
221	A	309	ILE	0	-0.020	0.011	35.153	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	310	GLU	-1	-0.967	-0.969	28.048	-0.242	-0.242	0.000	0.000	0.000	0.000
223	A	311	SER	0	-0.050	-0.045	32.130	0.006	0.006	0.000	0.000	0.000	0.000
224	A	312	PHE	0	0.114	0.049	30.662	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	313	PHE	0	-0.067	-0.047	31.960	0.001	0.001	0.000	0.000	0.000	0.000
226	A	314	ASN	0	0.042	0.020	30.700	0.004	0.004	0.000	0.000	0.000	0.000
227	A	315	PHE	0	0.017	0.014	26.957	0.002	0.002	0.000	0.000	0.000	0.000
228	A	316	PHE	0	-0.078	-0.047	30.507	0.005	0.005	0.000	0.000	0.000	0.000
229	A	317	ASP	-1	-0.979	-0.991	31.585	-0.118	-0.118	0.000	0.000	0.000	0.000
230	A	318	PRO	0	-0.014	0.004	27.294	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	319	PRO	0	0.026	0.017	23.989	0.006	0.006	0.000	0.000	0.000	0.000
232	A	320	LYS	1	0.848	0.912	26.709	0.183	0.183	0.000	0.000	0.000	0.000
233	A	321	ILE	0	-0.021	0.009	26.404	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	322	GLN	0	0.039	0.008	23.581	0.002	0.002	0.000	0.000	0.000	0.000
235	A	323	ASN	0	0.006	0.009	24.225	0.009	0.009	0.000	0.000	0.000	0.000
236	A	324	GLU	-1	-0.958	-0.986	23.883	-0.114	-0.114	0.000	0.000	0.000	0.000
237	A	325	ASP	-1	-0.853	-0.902	19.366	-0.154	-0.154	0.000	0.000	0.000	0.000
238	A	326	GLN	0	-0.193	-0.137	20.531	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	327	ASP	-1	-0.927	-0.956	19.937	-0.223	-0.223	0.000	0.000	0.000	0.000
240	A	328	GLU	-1	-0.885	-0.925	18.747	-0.419	-0.419	0.000	0.000	0.000	0.000
241	A	329	GLU	-1	-1.040	-1.018	20.941	-0.289	-0.289	0.000	0.000	0.000	0.000
242	A	330	LEU	0	-0.168	-0.101	22.225	0.014	0.014	0.000	0.000	0.000	0.000
243	A	331	GLU	-1	-0.919	-0.976	17.041	-0.387	-0.387	0.000	0.000	0.000	0.000
244	A	332	GLU	-1	-0.753	-0.886	15.870	-0.478	-0.478	0.000	0.000	0.000	0.000
245	A	333	ASP	-1	-0.825	-0.864	17.761	-0.339	-0.339	0.000	0.000	0.000	0.000
246	A	334	LEU	0	-0.132	-0.083	20.685	0.012	0.012	0.000	0.000	0.000	0.000
247	A	335	GLU	-1	-0.945	-0.947	15.786	-0.409	-0.409	0.000	0.000	0.000	0.000
248	A	336	GLU	-1	-0.888	-0.958	15.334	-0.689	-0.689	0.000	0.000	0.000	0.000
249	A	337	ARG	1	0.781	0.874	18.197	0.305	0.305	0.000	0.000	0.000	0.000
250	A	338	LEU	0	0.000	-0.008	20.524	0.027	0.027	0.000	0.000	0.000	0.000
251	A	339	ALA	0	0.019	0.025	16.410	0.022	0.022	0.000	0.000	0.000	0.000
252	A	340	LEU	0	0.004	0.002	18.466	0.018	0.018	0.000	0.000	0.000	0.000
253	A	341	ASP	-1	-0.775	-0.872	20.555	-0.143	-0.143	0.000	0.000	0.000	0.000
254	A	342	TYR	0	0.007	-0.014	19.563	0.033	0.033	0.000	0.000	0.000	0.000
255	A	343	SER	0	-0.024	-0.004	18.725	0.017	0.017	0.000	0.000	0.000	0.000
256	A	344	ILE	0	0.062	0.013	20.743	0.023	0.023	0.000	0.000	0.000	0.000
257	A	345	GLY	0	0.019	0.008	24.093	0.018	0.018	0.000	0.000	0.000	0.000
258	A	346	GLU	-1	-0.779	-0.870	21.108	-0.065	-0.065	0.000	0.000	0.000	0.000
259	A	347	GLN	0	-0.007	0.010	21.057	0.012	0.012	0.000	0.000	0.000	0.000
260	A	348	LEU	0	-0.007	-0.006	24.614	0.016	0.016	0.000	0.000	0.000	0.000
261	A	349	LYS	1	0.791	0.874	24.232	0.076	0.076	0.000	0.000	0.000	0.000
262	A	350	ASP	-1	-0.890	-0.932	23.872	-0.055	-0.055	0.000	0.000	0.000	0.000
263	A	351	LYS	1	0.782	0.881	21.546	0.153	0.153	0.000	0.000	0.000	0.000
264	A	352	LEU	0	0.004	0.011	27.379	0.011	0.011	0.000	0.000	0.000	0.000
265	A	353	ILE	0	0.003	0.001	30.175	0.009	0.009	0.000	0.000	0.000	0.000
266	A	354	PRO	0	-0.044	-0.031	29.464	0.008	0.008	0.000	0.000	0.000	0.000
267	A	355	ARG	1	0.867	0.932	30.219	0.044	0.044	0.000	0.000	0.000	0.000
268	A	356	ALA	0	0.014	0.030	32.645	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	357	VAL	0	-0.018	-0.030	34.356	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	358	ASP	-1	-0.801	-0.901	32.245	-0.055	-0.055	0.000	0.000	0.000	0.000
271	A	359	TRP	0	0.001	0.002	25.516	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	360	PHE	0	-0.043	0.001	32.214	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	361	THR	0	0.019	-0.008	35.588	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	362	GLY	0	-0.025	0.008	31.646	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	363	ALA	0	0.040	0.014	30.686	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	364	ALA	0	-0.025	-0.010	28.924	0.001	0.001	0.000	0.000	0.000	0.000
277	A	365	LEU	0	-0.014	-0.016	25.585	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	366	GLU	-1	-0.963	-0.966	25.609	-0.085	-0.085	0.000	0.000	0.000	0.000
279	A	367	PHE	0	0.007	-0.004	26.638	0.004	0.004	0.000	0.000	0.000	0.000
280	A	368	GLU	-1	-0.860	-0.899	23.185	-0.113	-0.113	0.000	0.000	0.000	0.000
281	A	369	PHE	0	-0.112	-0.052	21.686	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	370	GLU	-1	-1.051	-1.021	23.267	-0.021	-0.021	0.000	0.000	0.000	0.000

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