FMO DATABASE

FMODB ID: 72RMK

Calculation Name: 3AY5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AY5

Chain ID: A

ChEMBL ID:

UniProt ID: O95273

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	305
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4087954.601438
FMO2-HF: Nuclear repulsion	3966140.08607
FMO2-HF: Total energy	-121814.515368
FMO2-MP2: Total energy	-122166.692192

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:14:LEU)

Summations of interaction energy for fragment #1(A:14:LEU)

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.
-9.735	-5.032	7.644	-3.581	-8.765	-0.027

Interaction energy analysis for fragmet #1(A:14:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.022

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	16	SER	0	0.051	0.017	3.516	-2.336	-0.478	0.002	-0.974	-0.885	0.003
4	A	17	PRO	0	0.054	0.019	6.032	-0.070	-0.070	0.000	0.000	0.000	0.000
5	A	18	LEU	0	0.045	0.013	7.177	0.050	0.050	0.000	0.000	0.000	0.000
6	A	19	GLU	-1	-0.918	-0.953	7.515	0.006	0.006	0.000	0.000	0.000	0.000
7	A	20	GLN	0	-0.079	-0.050	3.247	-0.800	0.001	0.033	-0.215	-0.619	-0.001
8	A	21	LEU	0	0.029	0.017	7.318	0.121	0.121	0.000	0.000	0.000	0.000
9	A	22	ARG	1	0.919	0.979	10.735	0.235	0.235	0.000	0.000	0.000	0.000
10	A	23	HIS	1	0.900	0.952	7.561	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	24	LEU	0	0.054	0.042	10.643	0.045	0.045	0.000	0.000	0.000	0.000
12	A	25	ALA	0	0.014	-0.005	11.975	0.048	0.048	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.971	-0.998	13.411	0.098	0.098	0.000	0.000	0.000	0.000
14	A	27	GLU	-1	-0.919	-0.972	10.418	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	28	LEU	0	-0.007	-0.004	15.002	0.012	0.012	0.000	0.000	0.000	0.000
16	A	29	ARG	1	0.926	0.961	17.349	0.083	0.083	0.000	0.000	0.000	0.000
17	A	30	LEU	0	-0.009	0.007	16.441	0.012	0.012	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.009	-0.002	18.270	0.014	0.014	0.000	0.000	0.000	0.000
19	A	32	LEU	0	0.010	0.029	21.579	0.006	0.006	0.000	0.000	0.000	0.000
20	A	33	PRO	0	-0.051	-0.039	23.597	0.002	0.002	0.000	0.000	0.000	0.000
21	A	34	ARG	1	0.941	0.953	21.983	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	35	VAL	0	0.017	0.019	24.262	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	36	ARG	1	0.899	0.949	26.920	0.017	0.017	0.000	0.000	0.000	0.000
24	A	37	VAL	0	-0.052	-0.034	29.438	0.000	0.000	0.000	0.000	0.000	0.000
25	A	38	GLY	0	-0.001	0.006	29.556	0.001	0.001	0.000	0.000	0.000	0.000
26	A	39	GLU	-1	-0.896	-0.934	27.992	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	40	ALA	0	-0.011	-0.002	31.503	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	41	GLN	0	-0.050	-0.042	32.685	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	42	GLU	-1	-0.866	-0.949	35.315	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	43	THR	0	-0.111	-0.070	37.805	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	44	THR	0	-0.001	-0.003	38.001	0.000	0.000	0.000	0.000	0.000	0.000
32	A	45	GLU	-1	-0.890	-0.942	40.430	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	46	GLU	-1	-0.934	-0.962	41.045	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	47	PHE	0	0.016	0.006	36.557	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	48	ASN	0	-0.013	-0.008	37.629	0.001	0.001	0.000	0.000	0.000	0.000
36	A	49	ARG	1	0.985	0.989	38.157	0.030	0.030	0.000	0.000	0.000	0.000
37	A	50	GLU	-1	-0.909	-0.963	38.628	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	51	MET	0	-0.019	-0.030	33.266	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	52	PHE	0	0.011	0.013	32.763	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	53	TRP	0	0.022	0.004	33.274	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	54	ARG	1	0.926	0.986	32.795	0.059	0.059	0.000	0.000	0.000	0.000
42	A	55	ARG	1	1.000	0.995	28.165	0.066	0.066	0.000	0.000	0.000	0.000
43	A	56	LEU	0	0.022	0.028	28.664	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	57	ASN	0	-0.011	-0.016	28.612	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	58	GLU	-1	-0.907	-0.955	27.333	-0.101	-0.101	0.000	0.000	0.000	0.000
46	A	59	ALA	0	-0.022	-0.003	24.701	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	60	ALA	0	0.063	0.016	23.964	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	61	VAL	0	-0.045	-0.007	24.702	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	62	THR	0	-0.048	-0.024	20.233	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	63	VAL	0	0.027	0.018	20.255	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	64	SER	0	0.028	0.001	20.227	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	65	ARG	1	0.950	0.970	20.267	0.155	0.155	0.000	0.000	0.000	0.000
53	A	66	GLU	-1	-0.835	-0.906	15.903	-0.328	-0.328	0.000	0.000	0.000	0.000
54	A	67	ALA	0	0.012	0.009	16.988	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	68	THR	0	-0.012	-0.015	18.739	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	69	THR	0	-0.037	-0.018	14.916	0.001	0.001	0.000	0.000	0.000	0.000
57	A	70	LEU	0	0.012	-0.008	11.793	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	71	THR	0	0.021	0.005	15.293	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	72	ILE	0	-0.018	0.015	18.404	0.004	0.004	0.000	0.000	0.000	0.000
60	A	73	VAL	0	-0.012	0.001	12.630	0.007	0.007	0.000	0.000	0.000	0.000
61	A	74	PHE	0	-0.024	-0.033	9.367	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	75	SER	0	-0.047	-0.039	15.368	0.023	0.023	0.000	0.000	0.000	0.000
63	A	76	GLN	0	-0.080	-0.028	17.556	0.029	0.029	0.000	0.000	0.000	0.000
64	A	77	LEU	0	-0.052	0.007	16.054	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	78	PRO	0	-0.001	-0.037	14.346	0.025	0.025	0.000	0.000	0.000	0.000
66	A	79	LEU	0	0.011	0.012	11.011	0.001	0.001	0.000	0.000	0.000	0.000
67	A	80	PRO	0	0.023	0.019	8.621	0.013	0.013	0.000	0.000	0.000	0.000
68	A	81	SER	0	0.025	0.020	6.609	-0.091	-0.091	0.000	0.000	0.000	0.000
69	A	82	PRO	0	0.017	0.003	2.854	-0.912	-0.058	0.452	-0.309	-0.997	0.001
70	A	83	GLN	0	0.056	0.004	2.216	-3.047	-1.181	2.855	-2.084	-2.636	-0.005
71	A	84	GLU	-1	-0.897	-0.941	3.134	0.640	-0.966	0.079	1.734	-0.207	-0.001
72	A	85	THR	0	-0.022	-0.016	5.144	0.100	0.100	0.000	0.000	0.000	0.000
73	A	86	GLN	0	0.031	0.025	2.366	-4.048	-3.181	4.224	-1.717	-3.375	-0.024
74	A	87	LYS	1	0.897	0.961	4.460	0.915	0.978	-0.001	-0.016	-0.046	0.000
75	A	88	PHE	0	0.033	0.009	7.498	0.150	0.150	0.000	0.000	0.000	0.000
76	A	89	CYS	0	-0.012	-0.014	7.486	0.152	0.152	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.884	-0.946	7.327	-0.855	-0.855	0.000	0.000	0.000	0.000
78	A	91	GLN	0	-0.067	-0.029	10.372	0.060	0.060	0.000	0.000	0.000	0.000
79	A	92	VAL	0	0.030	0.023	12.533	0.072	0.072	0.000	0.000	0.000	0.000
80	A	93	HIS	0	0.026	0.002	11.385	0.065	0.065	0.000	0.000	0.000	0.000
81	A	94	ALA	0	-0.063	-0.017	14.336	0.054	0.054	0.000	0.000	0.000	0.000
82	A	95	ALA	0	0.004	-0.004	16.224	0.040	0.040	0.000	0.000	0.000	0.000
83	A	96	ILE	0	0.017	0.009	17.782	0.031	0.031	0.000	0.000	0.000	0.000
84	A	97	LYS	1	0.967	0.985	18.295	0.149	0.149	0.000	0.000	0.000	0.000
85	A	98	ALA	0	-0.097	-0.069	19.963	0.021	0.021	0.000	0.000	0.000	0.000
86	A	99	PHE	0	0.050	0.017	22.199	0.013	0.013	0.000	0.000	0.000	0.000
87	A	100	ILE	0	0.004	0.003	21.685	0.012	0.012	0.000	0.000	0.000	0.000
88	A	101	ALA	0	-0.027	-0.011	24.069	0.010	0.010	0.000	0.000	0.000	0.000
89	A	102	VAL	0	-0.012	-0.008	25.795	0.008	0.008	0.000	0.000	0.000	0.000
90	A	103	TYR	0	0.031	0.033	28.011	0.009	0.009	0.000	0.000	0.000	0.000
91	A	104	TYR	0	-0.003	-0.020	25.263	0.004	0.004	0.000	0.000	0.000	0.000
92	A	105	LEU	0	-0.053	-0.017	29.730	0.004	0.004	0.000	0.000	0.000	0.000
93	A	106	LEU	0	-0.058	-0.017	32.354	0.003	0.003	0.000	0.000	0.000	0.000
94	A	107	PRO	0	-0.001	0.020	35.067	0.002	0.002	0.000	0.000	0.000	0.000
95	A	108	LYS	1	0.920	0.959	37.324	0.007	0.007	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.841	-0.927	39.685	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	110	GLN	0	-0.059	-0.020	39.928	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	111	GLY	0	0.015	-0.004	42.044	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	112	ILE	0	-0.037	-0.017	40.377	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	113	THR	0	0.010	-0.003	39.792	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.022	-0.020	38.419	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	115	ARG	1	0.899	0.954	32.874	0.020	0.020	0.000	0.000	0.000	0.000
103	A	116	LYS	1	0.937	0.969	35.262	0.013	0.013	0.000	0.000	0.000	0.000
104	A	117	LEU	0	-0.008	0.008	35.218	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	118	VAL	0	0.021	0.016	31.938	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	119	ARG	1	0.903	0.966	30.939	0.021	0.021	0.000	0.000	0.000	0.000
107	A	120	GLY	0	-0.024	-0.023	30.385	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	121	ALA	0	0.074	0.045	30.792	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	122	THR	0	-0.020	-0.025	26.286	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	123	LEU	0	-0.082	-0.048	26.184	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	124	ASP	-1	-0.849	-0.908	25.982	-0.064	-0.064	0.000	0.000	0.000	0.000
112	A	125	ILE	0	-0.050	-0.023	23.375	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	126	VAL	0	-0.047	-0.020	20.877	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	127	ASP	-1	-0.870	-0.938	21.472	-0.080	-0.080	0.000	0.000	0.000	0.000
115	A	128	GLY	0	0.062	0.026	22.789	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	129	MET	0	-0.058	-0.044	17.762	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	130	ALA	0	0.008	-0.001	18.280	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	131	GLN	0	-0.084	-0.052	18.922	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.020	-0.003	18.321	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	133	MET	0	-0.005	0.003	14.414	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.839	-0.929	15.457	-0.122	-0.122	0.000	0.000	0.000	0.000
122	A	135	VAL	0	-0.030	0.000	17.288	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	136	LEU	0	-0.041	-0.024	15.507	0.000	0.000	0.000	0.000	0.000	0.000
124	A	137	SER	0	-0.023	-0.019	13.626	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	138	VAL	0	-0.059	-0.011	14.720	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	153	ASN	0	0.050	0.002	26.108	0.001	0.001	0.000	0.000	0.000	0.000
127	A	154	SER	0	0.041	0.022	25.526	0.001	0.001	0.000	0.000	0.000	0.000
128	A	155	VAL	0	0.048	0.030	21.527	0.004	0.004	0.000	0.000	0.000	0.000
129	A	156	TRP	0	-0.027	0.003	21.724	0.011	0.011	0.000	0.000	0.000	0.000
130	A	157	VAL	0	0.010	0.012	26.438	0.004	0.004	0.000	0.000	0.000	0.000
131	A	158	ALA	0	0.063	0.026	26.799	0.005	0.005	0.000	0.000	0.000	0.000
132	A	159	CYS	0	-0.055	-0.029	25.123	0.001	0.001	0.000	0.000	0.000	0.000
133	A	160	GLN	0	-0.056	-0.032	27.875	0.008	0.008	0.000	0.000	0.000	0.000
134	A	161	GLN	0	-0.013	-0.011	31.156	0.009	0.009	0.000	0.000	0.000	0.000
135	A	162	MET	0	-0.007	0.015	29.761	0.004	0.004	0.000	0.000	0.000	0.000
136	A	163	PRO	0	-0.057	-0.051	32.793	0.005	0.005	0.000	0.000	0.000	0.000
137	A	164	GLN	0	0.005	0.024	35.744	0.006	0.006	0.000	0.000	0.000	0.000
138	A	165	ILE	0	-0.035	-0.002	34.422	0.004	0.004	0.000	0.000	0.000	0.000
139	A	166	PRO	0	0.033	0.010	37.516	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	167	ARG	1	0.898	0.954	35.392	0.056	0.056	0.000	0.000	0.000	0.000
141	A	168	ASP	-1	-0.868	-0.954	40.491	-0.030	-0.030	0.000	0.000	0.000	0.000
142	A	169	ASN	0	0.085	0.025	43.432	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	170	LYS	1	0.851	0.963	44.612	0.024	0.024	0.000	0.000	0.000	0.000
144	A	171	ALA	0	-0.009	-0.004	44.096	0.000	0.000	0.000	0.000	0.000	0.000
145	A	172	ALA	0	-0.028	-0.010	41.972	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	173	ALA	0	0.072	0.034	43.413	0.000	0.000	0.000	0.000	0.000	0.000
147	A	174	LEU	0	-0.060	-0.027	46.467	0.001	0.001	0.000	0.000	0.000	0.000
148	A	175	LEU	0	-0.016	-0.015	40.598	0.000	0.000	0.000	0.000	0.000	0.000
149	A	176	MET	0	0.019	0.007	40.564	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	177	LEU	0	0.067	0.031	44.846	0.001	0.001	0.000	0.000	0.000	0.000
151	A	178	THR	0	-0.168	-0.066	46.667	0.001	0.001	0.000	0.000	0.000	0.000
152	A	179	LYS	1	1.005	1.009	39.052	0.033	0.033	0.000	0.000	0.000	0.000
153	A	180	ASN	0	0.005	-0.006	45.515	0.001	0.001	0.000	0.000	0.000	0.000
154	A	181	VAL	0	-0.088	-0.044	48.093	0.001	0.001	0.000	0.000	0.000	0.000
155	A	182	ASP	-1	-0.952	-0.982	46.984	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	183	PHE	0	0.043	0.040	45.170	0.000	0.000	0.000	0.000	0.000	0.000
157	A	184	VAL	0	-0.001	-0.011	47.997	0.001	0.001	0.000	0.000	0.000	0.000
158	A	185	LYS	1	0.795	0.885	50.157	0.025	0.025	0.000	0.000	0.000	0.000
159	A	186	ASP	-1	-0.834	-0.910	47.467	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	187	ALA	0	0.032	0.029	50.786	0.001	0.001	0.000	0.000	0.000	0.000
161	A	188	HIS	0	-0.160	-0.101	51.916	0.000	0.000	0.000	0.000	0.000	0.000
162	A	189	GLU	-1	-0.865	-0.939	52.545	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	190	GLU	-1	-0.964	-0.965	49.833	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	191	MET	0	-0.033	-0.019	53.321	0.001	0.001	0.000	0.000	0.000	0.000
165	A	192	GLU	-1	-0.856	-0.931	56.136	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	193	GLN	0	0.007	0.009	53.712	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	194	ALA	0	-0.010	-0.008	55.395	0.000	0.000	0.000	0.000	0.000	0.000
168	A	195	VAL	0	-0.052	-0.040	57.101	0.001	0.001	0.000	0.000	0.000	0.000
169	A	196	GLU	-1	-1.032	-1.009	60.343	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	197	GLU	-1	-0.999	-1.004	56.032	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	198	SER	0	-0.044	-0.018	60.523	0.001	0.001	0.000	0.000	0.000	0.000
172	A	199	ASP	-1	-0.993	-0.985	62.176	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	200	PRO	0	-0.045	-0.017	64.958	0.001	0.001	0.000	0.000	0.000	0.000
174	A	229	GLN	0	-0.041	-0.018	63.812	0.000	0.000	0.000	0.000	0.000	0.000
175	A	230	ASP	-1	-0.886	-0.947	59.795	0.000	0.000	0.000	0.000	0.000	0.000
176	A	231	LEU	0	-0.105	-0.065	55.587	0.000	0.000	0.000	0.000	0.000	0.000
177	A	232	TYR	0	-0.001	-0.004	58.923	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	233	TRP	0	0.024	-0.002	57.988	0.000	0.000	0.000	0.000	0.000	0.000
179	A	234	SER	0	-0.040	-0.013	63.483	0.000	0.000	0.000	0.000	0.000	0.000
180	A	235	GLU	-1	-0.896	-0.948	67.011	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	236	ASP	-1	-0.872	-0.938	68.894	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	237	ASP	-1	-0.802	-0.919	63.727	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	238	GLN	0	0.041	0.007	63.589	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	239	GLU	-1	-0.977	-0.986	66.200	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	240	LEU	0	-0.005	-0.036	63.860	0.000	0.000	0.000	0.000	0.000	0.000
186	A	241	ILE	0	0.067	0.039	60.986	0.000	0.000	0.000	0.000	0.000	0.000
187	A	242	ILE	0	-0.027	0.000	63.172	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	243	PRO	0	-0.083	-0.041	64.798	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	244	CYS	0	0.005	0.002	60.340	0.000	0.000	0.000	0.000	0.000	0.000
190	A	245	LEU	0	0.079	0.044	58.731	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	246	ALA	0	-0.065	-0.034	60.667	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	247	LEU	0	0.005	0.006	59.882	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	248	VAL	0	0.075	0.051	55.634	0.000	0.000	0.000	0.000	0.000	0.000
194	A	249	ARG	1	0.926	0.966	57.610	0.011	0.011	0.000	0.000	0.000	0.000
195	A	250	ALA	0	-0.039	-0.025	59.457	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	251	SER	0	0.054	0.019	55.782	0.000	0.000	0.000	0.000	0.000	0.000
197	A	252	LYS	1	0.948	0.990	54.631	0.017	0.017	0.000	0.000	0.000	0.000
198	A	253	ALA	0	-0.068	-0.037	56.104	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	254	CYS	0	-0.026	-0.013	57.499	0.000	0.000	0.000	0.000	0.000	0.000
200	A	255	LEU	0	0.060	0.045	51.287	0.000	0.000	0.000	0.000	0.000	0.000
201	A	256	LYS	1	0.893	0.951	54.430	0.018	0.018	0.000	0.000	0.000	0.000
202	A	257	LYS	1	0.894	0.956	55.882	0.014	0.014	0.000	0.000	0.000	0.000
203	A	258	ILE	0	0.076	0.031	53.559	0.000	0.000	0.000	0.000	0.000	0.000
204	A	259	ARG	1	0.956	0.965	50.143	0.023	0.023	0.000	0.000	0.000	0.000
205	A	260	MET	0	-0.016	-0.007	53.649	0.000	0.000	0.000	0.000	0.000	0.000
206	A	261	LEU	0	0.024	0.022	56.523	0.000	0.000	0.000	0.000	0.000	0.000
207	A	262	VAL	0	0.057	0.033	51.056	0.000	0.000	0.000	0.000	0.000	0.000
208	A	263	ALA	0	-0.073	-0.049	53.014	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	264	GLU	-1	-0.998	-1.003	53.977	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	265	ASN	0	-0.059	-0.044	57.199	0.000	0.000	0.000	0.000	0.000	0.000
211	A	266	GLY	0	0.001	0.002	53.458	0.000	0.000	0.000	0.000	0.000	0.000
212	A	267	LYS	1	0.903	0.931	53.219	0.017	0.017	0.000	0.000	0.000	0.000
213	A	268	LYS	1	0.936	0.956	47.680	0.029	0.029	0.000	0.000	0.000	0.000
214	A	269	ASP	-1	-0.862	-0.931	48.861	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	270	GLN	0	-0.028	0.013	50.337	0.001	0.001	0.000	0.000	0.000	0.000
216	A	271	VAL	0	-0.018	-0.014	45.151	0.000	0.000	0.000	0.000	0.000	0.000
217	A	272	ALA	0	0.052	0.022	47.756	0.000	0.000	0.000	0.000	0.000	0.000
218	A	273	GLN	0	0.138	0.087	49.399	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	274	LEU	0	-0.056	-0.020	48.413	0.000	0.000	0.000	0.000	0.000	0.000
220	A	275	ASP	-1	-0.725	-0.873	44.844	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	276	ASP	-1	-0.892	-0.934	47.414	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	277	ILE	0	-0.043	-0.024	50.443	0.000	0.000	0.000	0.000	0.000	0.000
223	A	278	VAL	0	-0.059	-0.032	45.178	0.000	0.000	0.000	0.000	0.000	0.000
224	A	279	ASP	-1	-0.933	-0.956	46.316	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	280	ILE	0	0.016	0.012	47.901	0.001	0.001	0.000	0.000	0.000	0.000
226	A	281	SER	0	-0.055	-0.060	49.694	0.000	0.000	0.000	0.000	0.000	0.000
227	A	282	ASP	-1	-0.897	-0.945	45.089	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	283	GLU	-1	-0.963	-0.978	47.788	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	284	ILE	0	-0.047	-0.029	49.747	0.001	0.001	0.000	0.000	0.000	0.000
230	A	285	SER	0	0.025	0.009	47.381	0.000	0.000	0.000	0.000	0.000	0.000
231	A	286	PRO	0	0.024	0.016	46.254	0.000	0.000	0.000	0.000	0.000	0.000
232	A	287	SER	0	-0.008	0.026	48.652	0.001	0.001	0.000	0.000	0.000	0.000
233	A	288	VAL	0	-0.027	-0.018	51.999	0.001	0.001	0.000	0.000	0.000	0.000
234	A	289	ASP	-1	-0.879	-0.947	46.894	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	290	ASP	-1	-0.939	-0.973	49.395	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	291	LEU	0	-0.088	-0.062	51.575	0.001	0.001	0.000	0.000	0.000	0.000
237	A	292	ALA	0	0.038	0.016	52.250	0.000	0.000	0.000	0.000	0.000	0.000
238	A	293	LEU	0	0.007	0.000	47.967	0.001	0.001	0.000	0.000	0.000	0.000
239	A	294	SER	0	-0.094	-0.039	52.342	0.001	0.001	0.000	0.000	0.000	0.000
240	A	295	ILE	0	-0.012	-0.010	55.404	0.001	0.001	0.000	0.000	0.000	0.000
241	A	296	TYR	0	0.029	0.005	53.022	0.000	0.000	0.000	0.000	0.000	0.000
242	A	297	PRO	0	-0.029	0.033	56.202	0.001	0.001	0.000	0.000	0.000	0.000
243	A	298	PRO	0	-0.020	-0.039	55.750	0.000	0.000	0.000	0.000	0.000	0.000
244	A	299	MET	0	-0.010	0.050	57.799	0.000	0.000	0.000	0.000	0.000	0.000
245	A	300	SER	0	-0.046	-0.007	59.214	0.001	0.001	0.000	0.000	0.000	0.000
246	A	301	HIS	0	0.098	0.019	60.971	0.000	0.000	0.000	0.000	0.000	0.000
247	A	302	LEU	0	0.009	0.015	61.907	0.000	0.000	0.000	0.000	0.000	0.000
248	A	303	THR	0	-0.039	-0.051	56.277	0.000	0.000	0.000	0.000	0.000	0.000
249	A	304	VAL	0	0.081	0.051	58.983	0.000	0.000	0.000	0.000	0.000	0.000
250	A	305	ARG	1	0.839	0.952	60.313	0.000	0.000	0.000	0.000	0.000	0.000
251	A	306	ILE	0	-0.044	-0.031	57.706	0.000	0.000	0.000	0.000	0.000	0.000
252	A	307	ASN	0	0.015	-0.007	54.650	0.001	0.001	0.000	0.000	0.000	0.000
253	A	308	SER	0	0.039	0.019	57.643	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	309	ALA	0	-0.033	-0.044	60.152	0.000	0.000	0.000	0.000	0.000	0.000
255	A	310	LYS	1	0.917	0.965	53.785	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	311	LEU	0	0.085	0.051	55.173	0.000	0.000	0.000	0.000	0.000	0.000
257	A	312	VAL	0	-0.018	-0.007	57.259	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	313	SER	0	-0.060	-0.029	58.896	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	314	VAL	0	0.064	0.035	53.569	0.000	0.000	0.000	0.000	0.000	0.000
260	A	315	LEU	0	-0.007	0.000	56.350	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	316	LYS	1	0.851	0.921	57.994	0.005	0.005	0.000	0.000	0.000	0.000
262	A	317	LYS	1	1.006	1.020	53.459	0.004	0.004	0.000	0.000	0.000	0.000
263	A	318	ALA	0	0.035	0.005	55.169	0.000	0.000	0.000	0.000	0.000	0.000
264	A	319	LEU	0	-0.051	-0.043	56.360	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	320	GLU	-1	-0.991	-0.995	59.575	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	321	ILE	0	0.032	0.012	54.015	0.000	0.000	0.000	0.000	0.000	0.000
267	A	322	THR	0	-0.043	-0.021	56.753	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	323	LYS	1	0.859	0.930	57.954	0.007	0.007	0.000	0.000	0.000	0.000
269	A	324	ALA	0	-0.002	0.013	59.565	0.000	0.000	0.000	0.000	0.000	0.000
270	A	325	SER	0	-0.055	-0.037	56.117	0.000	0.000	0.000	0.000	0.000	0.000
271	A	326	HIS	0	-0.041	-0.031	53.185	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	327	VAL	0	-0.004	-0.017	54.859	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	328	THR	0	0.005	0.053	58.191	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	329	PRO	0	0.013	0.010	61.583	0.000	0.000	0.000	0.000	0.000	0.000
275	A	330	GLN	0	-0.046	-0.040	63.085	0.000	0.000	0.000	0.000	0.000	0.000
276	A	331	PRO	0	-0.013	0.015	66.366	0.001	0.001	0.000	0.000	0.000	0.000
277	A	332	GLU	-1	-0.775	-0.935	66.548	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	333	ASP	-1	-0.915	-0.929	69.467	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	334	SER	0	-0.042	-0.024	66.967	0.000	0.000	0.000	0.000	0.000	0.000
280	A	335	TRP	0	-0.002	-0.036	65.108	0.000	0.000	0.000	0.000	0.000	0.000
281	A	336	ILE	0	-0.002	0.010	61.771	0.000	0.000	0.000	0.000	0.000	0.000
282	A	337	PRO	0	0.012	0.007	65.174	0.000	0.000	0.000	0.000	0.000	0.000
283	A	338	LEU	0	0.004	0.010	68.269	0.000	0.000	0.000	0.000	0.000	0.000
284	A	339	LEU	0	0.025	0.005	61.601	0.000	0.000	0.000	0.000	0.000	0.000
285	A	340	ILE	0	-0.002	0.004	64.196	0.000	0.000	0.000	0.000	0.000	0.000
286	A	341	ASN	0	0.016	0.018	66.267	0.001	0.001	0.000	0.000	0.000	0.000
287	A	342	ALA	0	-0.026	-0.006	66.119	0.000	0.000	0.000	0.000	0.000	0.000
288	A	343	ILE	0	0.030	0.006	61.550	0.000	0.000	0.000	0.000	0.000	0.000
289	A	344	ASP	-1	-0.853	-0.929	65.207	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	345	HIS	0	-0.032	-0.003	67.974	0.001	0.001	0.000	0.000	0.000	0.000
291	A	346	CYS	0	-0.032	-0.014	65.097	0.000	0.000	0.000	0.000	0.000	0.000
292	A	347	MET	0	0.017	0.029	62.481	0.001	0.001	0.000	0.000	0.000	0.000
293	A	348	ASN	0	-0.057	-0.042	66.443	0.001	0.001	0.000	0.000	0.000	0.000
294	A	349	ARG	1	0.946	0.980	68.998	0.005	0.005	0.000	0.000	0.000	0.000
295	A	350	ILE	0	0.028	0.010	63.303	0.000	0.000	0.000	0.000	0.000	0.000
296	A	351	LYS	1	0.886	0.932	67.305	0.003	0.003	0.000	0.000	0.000	0.000
297	A	352	GLU	-1	-0.932	-0.973	69.042	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	353	LEU	0	-0.034	0.005	68.570	0.000	0.000	0.000	0.000	0.000	0.000
299	A	354	THR	0	0.049	0.027	66.692	0.000	0.000	0.000	0.000	0.000	0.000
300	A	355	GLN	0	0.002	-0.017	69.108	0.000	0.000	0.000	0.000	0.000	0.000
301	A	356	SER	0	0.048	0.024	71.229	0.000	0.000	0.000	0.000	0.000	0.000
302	A	357	GLU	-1	-0.939	-0.962	66.266	0.001	0.001	0.000	0.000	0.000	0.000
303	A	358	LEU	0	-0.118	-0.072	66.179	0.001	0.001	0.000	0.000	0.000	0.000
304	A	359	GLU	-1	-0.956	-0.956	69.913	0.001	0.001	0.000	0.000	0.000	0.000
305	A	360	LEU	0	-0.055	-0.018	72.195	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:LEU)