FMO DATABASE

FMODB ID: V5321

Calculation Name: 2AYN-A-Xray372

Preferred Name: Ubiquitin carboxyl-terminal hydrolase 14

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2AYN

Chain ID: A

ChEMBL ID: CHEMBL1293295

UniProt ID: P54578

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	343
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5544440.138695
FMO2-HF: Nuclear repulsion	5403587.867747
FMO2-HF: Total energy	-140852.270948
FMO2-MP2: Total energy	-141254.953632

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:100:MET)

Summations of interaction energy for fragment #1(A:100:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.213	1.092	-0.006	-0.416	-0.883	0

Interaction energy analysis for fragmet #1(A:100:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.041

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	102	LEU	0	-0.011	-0.011	3.543	0.539	1.844	-0.006	-0.416	-0.883
4	A	103	PRO	0	-0.048	-0.016	5.917	-0.018	-0.018	0.000	0.000	0.000
5	A	104	CYS	0	0.008	0.021	8.317	-0.178	-0.178	0.000	0.000	0.000
6	A	105	GLY	0	0.050	0.040	9.876	0.173	0.173	0.000	0.000	0.000
7	A	106	LEU	0	-0.077	-0.051	11.408	0.030	0.030	0.000	0.000	0.000
8	A	107	THR	0	0.054	0.002	14.889	0.012	0.012	0.000	0.000	0.000
9	A	108	ASN	0	-0.011	0.011	16.407	0.057	0.057	0.000	0.000	0.000
10	A	109	LEU	0	0.014	-0.015	19.254	0.005	0.005	0.000	0.000	0.000
11	A	110	GLY	0	-0.011	0.001	22.270	0.020	0.020	0.000	0.000	0.000
12	A	111	ASN	0	-0.107	-0.052	23.878	0.010	0.010	0.000	0.000	0.000
13	A	112	THR	0	0.058	0.026	22.218	-0.003	-0.003	0.000	0.000	0.000
14	A	113	CYM	-1	-0.819	-0.809	20.454	-0.244	-0.244	0.000	0.000	0.000
15	A	114	TYR	0	0.063	0.017	21.414	-0.011	-0.011	0.000	0.000	0.000
16	A	115	MET	0	-0.019	0.017	22.877	-0.002	-0.002	0.000	0.000	0.000
17	A	116	ASN	0	0.008	0.001	17.790	0.009	0.009	0.000	0.000	0.000
18	A	117	ALA	0	-0.047	-0.025	19.258	-0.016	-0.016	0.000	0.000	0.000
19	A	118	THR	0	0.042	-0.011	20.210	0.002	0.002	0.000	0.000	0.000
20	A	119	VAL	0	-0.022	-0.021	19.509	0.001	0.001	0.000	0.000	0.000
21	A	120	GLN	0	0.019	0.008	14.586	-0.042	-0.042	0.000	0.000	0.000
22	A	121	CYS	0	-0.040	-0.012	18.261	-0.001	-0.001	0.000	0.000	0.000
23	A	122	ILE	0	0.018	0.026	20.865	0.008	0.008	0.000	0.000	0.000
24	A	123	ARG	1	0.891	0.940	14.364	0.558	0.558	0.000	0.000	0.000
25	A	124	SER	0	-0.131	-0.062	18.947	-0.002	-0.002	0.000	0.000	0.000
26	A	125	VAL	0	0.014	0.001	19.906	0.013	0.013	0.000	0.000	0.000
27	A	126	PRO	0	0.003	0.006	21.783	-0.009	-0.009	0.000	0.000	0.000
28	A	127	GLU	-1	-0.736	-0.855	23.424	-0.153	-0.153	0.000	0.000	0.000
29	A	128	LEU	0	-0.049	-0.005	24.491	0.007	0.007	0.000	0.000	0.000
30	A	129	LYS	1	0.922	0.957	16.920	0.387	0.387	0.000	0.000	0.000
31	A	130	ASP	-1	-0.911	-0.955	23.472	-0.184	-0.184	0.000	0.000	0.000
32	A	131	ALA	0	-0.003	0.004	25.635	0.009	0.009	0.000	0.000	0.000
33	A	132	LEU	0	-0.022	-0.024	24.275	0.005	0.005	0.000	0.000	0.000
34	A	133	LYS	1	0.923	0.977	20.220	0.264	0.264	0.000	0.000	0.000
35	A	134	ARG	1	0.945	0.980	26.143	0.111	0.111	0.000	0.000	0.000
36	A	135	TYR	0	0.010	0.001	29.225	0.010	0.010	0.000	0.000	0.000
37	A	136	ALA	0	-0.004	-0.024	31.015	-0.003	-0.003	0.000	0.000	0.000
38	A	137	GLY	0	0.005	0.024	33.378	0.005	0.005	0.000	0.000	0.000
39	A	138	ALA	0	-0.026	-0.031	35.988	0.004	0.004	0.000	0.000	0.000
40	A	139	LEU	0	-0.022	0.012	38.653	0.003	0.003	0.000	0.000	0.000
41	A	140	ARG	1	0.876	0.915	40.025	0.079	0.079	0.000	0.000	0.000
42	A	141	ALA	0	0.029	0.027	42.366	0.004	0.004	0.000	0.000	0.000
43	A	142	SER	0	0.026	0.015	44.085	0.004	0.004	0.000	0.000	0.000
44	A	143	GLY	0	-0.015	-0.008	45.912	-0.001	-0.001	0.000	0.000	0.000
45	A	144	GLU	-1	-0.760	-0.885	39.116	-0.099	-0.099	0.000	0.000	0.000
46	A	145	MET	0	-0.013	-0.013	41.206	0.002	0.002	0.000	0.000	0.000
47	A	146	ALA	0	0.001	-0.012	38.176	-0.001	-0.001	0.000	0.000	0.000
48	A	147	SER	0	0.043	0.022	35.786	-0.003	-0.003	0.000	0.000	0.000
49	A	148	ALA	0	0.037	0.016	34.179	-0.007	-0.007	0.000	0.000	0.000
50	A	149	GLN	0	0.071	0.038	32.894	-0.011	-0.011	0.000	0.000	0.000
51	A	150	TYR	0	0.000	0.015	32.220	-0.006	-0.006	0.000	0.000	0.000
52	A	151	ILE	0	0.015	0.007	28.577	-0.013	-0.013	0.000	0.000	0.000
53	A	152	THR	0	-0.015	-0.007	28.137	-0.012	-0.012	0.000	0.000	0.000
54	A	153	ALA	0	-0.033	-0.019	27.825	-0.011	-0.011	0.000	0.000	0.000
55	A	154	ALA	0	0.036	0.003	26.186	-0.015	-0.015	0.000	0.000	0.000
56	A	155	LEU	0	-0.003	0.004	22.768	-0.026	-0.026	0.000	0.000	0.000
57	A	156	ARG	1	0.869	0.963	22.622	0.164	0.164	0.000	0.000	0.000
58	A	157	ASP	-1	-0.839	-0.917	22.079	-0.254	-0.254	0.000	0.000	0.000
59	A	158	LEU	0	-0.043	-0.020	17.902	-0.036	-0.036	0.000	0.000	0.000
60	A	159	PHE	0	0.036	-0.018	18.259	-0.056	-0.056	0.000	0.000	0.000
61	A	160	ASP	-1	-0.853	-0.934	17.553	-0.331	-0.331	0.000	0.000	0.000
62	A	161	SER	0	-0.083	-0.040	17.411	-0.033	-0.033	0.000	0.000	0.000
63	A	162	MET	0	-0.060	-0.029	14.050	-0.059	-0.059	0.000	0.000	0.000
64	A	163	ASP	-1	-1.004	-0.978	13.061	-0.609	-0.609	0.000	0.000	0.000
65	A	164	LYS	1	0.918	0.927	12.974	0.408	0.408	0.000	0.000	0.000
66	A	165	THR	0	-0.015	-0.003	11.078	-0.130	-0.130	0.000	0.000	0.000
67	A	166	SER	0	-0.006	-0.002	6.588	-0.096	-0.096	0.000	0.000	0.000
68	A	167	SER	0	0.004	0.025	6.715	-0.604	-0.604	0.000	0.000	0.000
69	A	168	SER	0	-0.059	-0.055	8.295	0.090	0.090	0.000	0.000	0.000
70	A	169	ILE	0	0.004	0.006	11.446	0.065	0.065	0.000	0.000	0.000
71	A	170	PRO	0	0.021	0.037	15.197	0.029	0.029	0.000	0.000	0.000
72	A	171	PRO	0	0.047	0.019	18.544	0.024	0.024	0.000	0.000	0.000
73	A	172	ILE	0	0.007	-0.001	20.873	0.030	0.030	0.000	0.000	0.000
74	A	173	ILE	0	0.043	0.023	23.347	0.019	0.019	0.000	0.000	0.000
75	A	174	LEU	0	0.064	0.028	22.723	0.017	0.017	0.000	0.000	0.000
76	A	175	LEU	0	0.022	0.007	24.513	0.019	0.019	0.000	0.000	0.000
77	A	176	GLN	0	0.002	-0.011	26.212	0.017	0.017	0.000	0.000	0.000
78	A	177	PHE	0	0.007	0.005	28.793	0.016	0.016	0.000	0.000	0.000
79	A	178	LEU	0	0.012	0.009	27.384	0.011	0.011	0.000	0.000	0.000
80	A	179	HIS	0	0.015	0.000	28.614	0.017	0.017	0.000	0.000	0.000
81	A	180	MET	0	-0.103	-0.060	32.154	0.012	0.012	0.000	0.000	0.000
82	A	181	ALA	0	-0.048	-0.027	33.554	0.010	0.010	0.000	0.000	0.000
83	A	182	PHE	0	-0.063	-0.022	31.799	0.007	0.007	0.000	0.000	0.000
84	A	183	PRO	0	0.061	0.022	34.394	-0.005	-0.005	0.000	0.000	0.000
85	A	184	GLN	0	0.063	0.030	34.722	0.000	0.000	0.000	0.000	0.000
86	A	185	PHE	0	-0.017	-0.012	30.625	-0.003	-0.003	0.000	0.000	0.000
87	A	186	ALA	0	-0.051	-0.018	31.789	-0.007	-0.007	0.000	0.000	0.000
88	A	187	GLU	-1	-0.940	-0.964	33.331	-0.106	-0.106	0.000	0.000	0.000
89	A	188	LYS	1	0.877	0.924	33.609	0.118	0.118	0.000	0.000	0.000
90	A	189	GLY	0	0.027	0.011	34.165	0.007	0.007	0.000	0.000	0.000
91	A	190	GLU	-1	-0.957	-0.969	35.877	-0.086	-0.086	0.000	0.000	0.000
92	A	191	GLN	0	0.002	-0.016	33.981	0.004	0.004	0.000	0.000	0.000
93	A	192	GLY	0	-0.047	0.014	33.637	-0.007	-0.007	0.000	0.000	0.000
94	A	193	GLN	0	-0.046	-0.043	30.615	0.000	0.000	0.000	0.000	0.000
95	A	194	TYR	0	0.063	0.041	28.491	0.009	0.009	0.000	0.000	0.000
96	A	195	LEU	0	0.004	-0.001	29.660	-0.004	-0.004	0.000	0.000	0.000
97	A	196	GLN	0	-0.039	-0.018	24.990	-0.013	-0.013	0.000	0.000	0.000
98	A	197	GLN	0	0.024	-0.011	28.193	0.014	0.014	0.000	0.000	0.000
99	A	198	ASP	-1	-0.727	-0.854	28.942	-0.138	-0.138	0.000	0.000	0.000
100	A	199	ALA	0	0.030	-0.012	25.546	-0.002	-0.002	0.000	0.000	0.000
101	A	200	ASN	0	-0.090	-0.046	27.370	0.002	0.002	0.000	0.000	0.000
102	A	201	GLU	-1	-0.884	-0.936	29.895	-0.120	-0.120	0.000	0.000	0.000
103	A	202	CYS	0	-0.056	-0.027	27.091	-0.005	-0.005	0.000	0.000	0.000
104	A	203	TRP	0	0.043	0.008	24.359	-0.009	-0.009	0.000	0.000	0.000
105	A	204	ILE	0	-0.019	-0.020	28.642	0.000	0.000	0.000	0.000	0.000
106	A	205	GLN	0	0.026	0.011	31.839	-0.001	-0.001	0.000	0.000	0.000
107	A	206	MET	0	-0.026	-0.008	25.819	-0.004	-0.004	0.000	0.000	0.000
108	A	207	MET	0	-0.018	0.000	28.842	-0.001	-0.001	0.000	0.000	0.000
109	A	208	ARG	1	0.980	0.996	31.077	0.108	0.108	0.000	0.000	0.000
110	A	209	VAL	0	0.005	0.011	31.601	0.006	0.006	0.000	0.000	0.000
111	A	210	LEU	0	0.014	0.007	27.357	0.005	0.005	0.000	0.000	0.000
112	A	211	GLN	0	-0.010	-0.015	31.809	0.004	0.004	0.000	0.000	0.000
113	A	212	GLN	0	-0.091	-0.021	34.736	0.005	0.005	0.000	0.000	0.000
114	A	213	LYS	1	0.755	0.860	33.716	0.109	0.109	0.000	0.000	0.000
115	A	214	LEU	0	-0.031	-0.004	29.005	0.000	0.000	0.000	0.000	0.000
116	A	215	GLU	-1	-0.910	-0.962	33.351	-0.083	-0.083	0.000	0.000	0.000
117	A	216	ALA	0	-0.066	-0.027	34.843	-0.005	-0.005	0.000	0.000	0.000
118	A	217	ILE	0	-0.015	-0.004	32.646	-0.001	-0.001	0.000	0.000	0.000
119	A	218	GLU	-1	-0.977	-0.991	36.711	-0.065	-0.065	0.000	0.000	0.000
120	A	219	ASP	-1	-0.973	-0.992	38.925	-0.053	-0.053	0.000	0.000	0.000
121	A	220	ASP	-1	-0.994	-0.981	41.294	-0.041	-0.041	0.000	0.000	0.000
122	A	239	LYS	1	0.943	0.950	41.019	0.067	0.067	0.000	0.000	0.000
123	A	240	SER	0	-0.025	-0.025	36.393	0.000	0.000	0.000	0.000	0.000
124	A	241	LEU	0	0.063	0.044	30.421	0.002	0.002	0.000	0.000	0.000
125	A	242	ILE	0	-0.008	0.009	30.537	0.001	0.001	0.000	0.000	0.000
126	A	243	ASP	-1	-0.835	-0.949	33.303	-0.090	-0.090	0.000	0.000	0.000
127	A	244	GLN	0	-0.016	-0.015	34.804	0.001	0.001	0.000	0.000	0.000
128	A	245	PHE	0	0.018	0.020	30.318	0.003	0.003	0.000	0.000	0.000
129	A	246	PHE	0	-0.018	-0.011	27.744	-0.004	-0.004	0.000	0.000	0.000
130	A	247	GLY	0	-0.025	0.002	33.066	0.002	0.002	0.000	0.000	0.000
131	A	248	VAL	0	-0.037	-0.012	36.339	0.002	0.002	0.000	0.000	0.000
132	A	249	GLU	-1	-0.913	-0.958	38.844	-0.060	-0.060	0.000	0.000	0.000
133	A	250	PHE	0	-0.021	-0.026	39.726	0.001	0.001	0.000	0.000	0.000
134	A	251	GLU	-1	-0.937	-0.970	45.033	-0.042	-0.042	0.000	0.000	0.000
135	A	252	THR	0	-0.049	-0.050	47.901	0.001	0.001	0.000	0.000	0.000
136	A	253	THR	0	-0.060	-0.026	50.371	0.002	0.002	0.000	0.000	0.000
137	A	254	MET	0	0.001	-0.003	53.263	-0.001	-0.001	0.000	0.000	0.000
138	A	255	LYS	1	0.969	0.979	55.208	0.030	0.030	0.000	0.000	0.000
139	A	256	CYS	0	0.021	0.003	57.741	-0.001	-0.001	0.000	0.000	0.000
140	A	257	THR	0	-0.029	-0.046	58.346	0.001	0.001	0.000	0.000	0.000
141	A	258	GLU	-1	-0.857	-0.948	60.135	-0.027	-0.027	0.000	0.000	0.000
142	A	259	SER	0	-0.018	-0.017	63.835	0.000	0.000	0.000	0.000	0.000
143	A	260	GLU	-1	-0.867	-0.937	65.386	-0.024	-0.024	0.000	0.000	0.000
144	A	261	GLU	-1	-0.998	-0.986	65.213	-0.024	-0.024	0.000	0.000	0.000
145	A	262	GLU	-1	-0.725	-0.786	63.660	-0.029	-0.029	0.000	0.000	0.000
146	A	263	GLU	-1	-0.988	-0.988	62.753	-0.029	-0.029	0.000	0.000	0.000
147	A	264	VAL	0	-0.037	-0.027	57.298	-0.001	-0.001	0.000	0.000	0.000
148	A	265	THR	0	0.018	-0.003	57.067	0.000	0.000	0.000	0.000	0.000
149	A	266	LYS	1	0.938	0.974	54.816	0.032	0.032	0.000	0.000	0.000
150	A	267	GLY	0	0.056	0.026	52.409	0.000	0.000	0.000	0.000	0.000
151	A	268	LYS	1	0.929	0.966	48.310	0.045	0.045	0.000	0.000	0.000
152	A	269	GLU	-1	-0.856	-0.896	45.127	-0.057	-0.057	0.000	0.000	0.000
153	A	270	ASN	0	0.066	0.027	41.480	0.001	0.001	0.000	0.000	0.000
154	A	271	GLN	0	-0.060	-0.024	38.471	0.002	0.002	0.000	0.000	0.000
155	A	272	LEU	0	0.018	0.017	34.237	0.000	0.000	0.000	0.000	0.000
156	A	273	GLN	0	0.013	0.011	31.971	-0.017	-0.017	0.000	0.000	0.000
157	A	274	LEU	0	0.043	0.035	33.980	0.006	0.006	0.000	0.000	0.000
158	A	275	SER	0	-0.011	-0.003	34.439	-0.004	-0.004	0.000	0.000	0.000
159	A	276	CYS	0	0.017	0.013	34.632	0.006	0.006	0.000	0.000	0.000
160	A	277	PHE	0	-0.019	0.001	36.518	-0.004	-0.004	0.000	0.000	0.000
161	A	278	ILE	0	0.028	-0.001	33.885	0.002	0.002	0.000	0.000	0.000
162	A	279	ASN	0	-0.030	-0.039	38.215	0.002	0.002	0.000	0.000	0.000
163	A	280	GLN	0	-0.011	0.003	40.741	0.003	0.003	0.000	0.000	0.000
164	A	281	GLU	-1	-0.914	-0.941	41.535	-0.038	-0.038	0.000	0.000	0.000
165	A	282	VAL	0	-0.039	-0.006	37.807	0.001	0.001	0.000	0.000	0.000
166	A	283	LYS	1	0.913	0.959	37.128	0.042	0.042	0.000	0.000	0.000
167	A	284	TYR	0	0.008	-0.008	35.548	-0.001	-0.001	0.000	0.000	0.000
168	A	285	LEU	0	0.074	0.025	31.598	0.001	0.001	0.000	0.000	0.000
169	A	286	PHE	0	0.036	0.013	34.926	-0.001	-0.001	0.000	0.000	0.000
170	A	287	THR	0	-0.017	0.008	37.971	0.000	0.000	0.000	0.000	0.000
171	A	288	GLY	0	0.059	0.014	38.021	0.001	0.001	0.000	0.000	0.000
172	A	289	LEU	0	-0.014	-0.014	35.113	-0.001	-0.001	0.000	0.000	0.000
173	A	290	LYS	1	0.991	0.993	38.955	0.038	0.038	0.000	0.000	0.000
174	A	291	LEU	0	0.025	0.006	42.507	0.000	0.000	0.000	0.000	0.000
175	A	292	ARG	1	0.852	0.945	39.946	0.069	0.069	0.000	0.000	0.000
176	A	293	LEU	0	-0.015	-0.001	41.377	-0.002	-0.002	0.000	0.000	0.000
177	A	294	GLN	0	-0.024	-0.026	44.824	0.003	0.003	0.000	0.000	0.000
178	A	295	GLU	-1	-0.931	-0.941	46.292	-0.056	-0.056	0.000	0.000	0.000
179	A	296	GLU	-1	-0.948	-0.981	48.736	-0.037	-0.037	0.000	0.000	0.000
180	A	297	ILE	0	0.029	0.008	51.296	0.000	0.000	0.000	0.000	0.000
181	A	298	THR	0	-0.004	0.007	53.848	0.002	0.002	0.000	0.000	0.000
182	A	299	LYS	1	0.939	0.992	57.130	0.036	0.036	0.000	0.000	0.000
183	A	300	GLN	0	-0.001	-0.009	58.872	0.001	0.001	0.000	0.000	0.000
184	A	301	SER	0	-0.078	-0.068	62.592	0.000	0.000	0.000	0.000	0.000
185	A	302	PRO	0	-0.076	-0.039	63.660	0.000	0.000	0.000	0.000	0.000
186	A	303	THR	0	0.046	0.036	66.760	0.001	0.001	0.000	0.000	0.000
187	A	304	LEU	0	-0.035	-0.022	66.321	0.001	0.001	0.000	0.000	0.000
188	A	305	GLN	0	-0.065	-0.020	68.528	0.000	0.000	0.000	0.000	0.000
189	A	306	ARG	1	0.853	0.900	65.806	0.028	0.028	0.000	0.000	0.000
190	A	307	ASN	0	-0.054	-0.033	61.716	-0.001	-0.001	0.000	0.000	0.000
191	A	308	ALA	0	0.052	0.037	61.973	0.001	0.001	0.000	0.000	0.000
192	A	309	LEU	0	0.017	0.014	55.921	-0.001	-0.001	0.000	0.000	0.000
193	A	310	TYR	0	-0.110	-0.046	56.680	0.001	0.001	0.000	0.000	0.000
194	A	311	ILE	0	0.021	0.006	52.489	-0.001	-0.001	0.000	0.000	0.000
195	A	312	LYS	1	0.846	0.905	48.069	0.054	0.054	0.000	0.000	0.000
196	A	313	SER	0	-0.013	0.019	49.309	-0.002	-0.002	0.000	0.000	0.000
197	A	314	SER	0	-0.012	-0.024	45.317	0.000	0.000	0.000	0.000	0.000
198	A	315	LYS	1	0.922	0.972	45.326	0.036	0.036	0.000	0.000	0.000
199	A	316	ILE	0	0.011	-0.022	39.487	-0.001	-0.001	0.000	0.000	0.000
200	A	317	SER	0	-0.014	0.020	43.499	0.003	0.003	0.000	0.000	0.000
201	A	318	ARG	1	0.872	0.950	36.457	0.078	0.078	0.000	0.000	0.000
202	A	319	LEU	0	0.064	0.021	36.705	-0.003	-0.003	0.000	0.000	0.000
203	A	320	PRO	0	-0.037	-0.003	33.708	0.002	0.002	0.000	0.000	0.000
204	A	321	ALA	0	0.057	0.072	30.760	0.001	0.001	0.000	0.000	0.000
205	A	322	TYR	0	-0.064	-0.075	25.576	-0.003	-0.003	0.000	0.000	0.000
206	A	323	LEU	0	0.012	0.025	29.807	0.002	0.002	0.000	0.000	0.000
207	A	324	THR	0	-0.014	-0.007	28.423	-0.009	-0.009	0.000	0.000	0.000
208	A	325	ILE	0	0.010	-0.011	29.703	0.009	0.009	0.000	0.000	0.000
209	A	326	GLN	0	0.036	0.011	30.105	-0.003	-0.003	0.000	0.000	0.000
210	A	327	MET	0	-0.060	-0.021	30.098	0.012	0.012	0.000	0.000	0.000
211	A	328	VAL	0	0.038	0.000	32.525	-0.005	-0.005	0.000	0.000	0.000
212	A	329	ARG	1	0.805	0.892	31.140	0.090	0.090	0.000	0.000	0.000
213	A	330	PHE	0	0.020	0.012	29.852	0.003	0.003	0.000	0.000	0.000
214	A	331	PHE	0	-0.047	-0.031	35.821	0.003	0.003	0.000	0.000	0.000
215	A	332	TYR	0	-0.019	-0.031	39.492	-0.001	-0.001	0.000	0.000	0.000
216	A	333	LYS	1	0.856	0.925	41.535	0.062	0.062	0.000	0.000	0.000
217	A	334	GLU	-1	-0.814	-0.879	44.392	-0.059	-0.059	0.000	0.000	0.000
218	A	335	LYS	1	0.924	0.957	47.178	0.050	0.050	0.000	0.000	0.000
219	A	336	GLU	-1	-0.921	-0.961	46.286	-0.046	-0.046	0.000	0.000	0.000
220	A	337	SER	0	-0.074	-0.037	43.052	-0.001	-0.001	0.000	0.000	0.000
221	A	338	VAL	0	0.086	0.059	41.071	0.000	0.000	0.000	0.000	0.000
222	A	339	ASN	0	0.053	0.001	37.548	-0.001	-0.001	0.000	0.000	0.000
223	A	340	ALA	0	-0.092	-0.032	37.025	0.003	0.003	0.000	0.000	0.000
224	A	341	LYS	1	0.924	0.978	28.320	0.111	0.111	0.000	0.000	0.000
225	A	342	VAL	0	-0.006	0.007	35.266	0.005	0.005	0.000	0.000	0.000
226	A	343	LEU	0	0.092	0.018	32.249	-0.004	-0.004	0.000	0.000	0.000
227	A	344	LYS	1	0.913	0.971	33.299	0.048	0.048	0.000	0.000	0.000
228	A	345	ASP	-1	-0.828	-0.900	30.733	-0.059	-0.059	0.000	0.000	0.000
229	A	346	VAL	0	-0.064	-0.037	31.978	0.005	0.005	0.000	0.000	0.000
230	A	347	LYS	1	0.873	0.931	30.911	0.042	0.042	0.000	0.000	0.000
231	A	348	PHE	0	0.016	0.001	25.241	0.001	0.001	0.000	0.000	0.000
232	A	349	PRO	0	-0.001	0.029	28.836	0.000	0.000	0.000	0.000	0.000
233	A	350	LEU	0	0.052	0.031	23.155	-0.009	-0.009	0.000	0.000	0.000
234	A	351	MET	0	0.083	0.073	26.685	-0.007	-0.007	0.000	0.000	0.000
235	A	352	LEU	0	-0.083	-0.045	29.214	0.006	0.006	0.000	0.000	0.000
236	A	353	ASP	-1	-0.749	-0.890	32.032	-0.041	-0.041	0.000	0.000	0.000
237	A	354	MET	0	-0.008	0.003	35.185	0.001	0.001	0.000	0.000	0.000
238	A	355	TYR	0	0.105	0.064	37.711	0.000	0.000	0.000	0.000	0.000
239	A	356	GLU	-1	-0.953	-0.965	40.654	-0.032	-0.032	0.000	0.000	0.000
240	A	357	LEU	0	-0.124	-0.081	38.962	0.000	0.000	0.000	0.000	0.000
241	A	358	CYS	0	-0.010	0.014	41.438	-0.003	-0.003	0.000	0.000	0.000
242	A	359	THR	0	0.009	0.008	43.914	0.002	0.002	0.000	0.000	0.000
243	A	360	PRO	0	0.026	0.013	46.784	0.000	0.000	0.000	0.000	0.000
244	A	361	GLU	-1	-0.900	-0.965	48.426	-0.032	-0.032	0.000	0.000	0.000
245	A	362	LEU	0	-0.057	-0.010	41.584	0.000	0.000	0.000	0.000	0.000
246	A	363	GLN	0	0.014	-0.016	44.061	0.002	0.002	0.000	0.000	0.000
247	A	364	GLU	-1	-0.946	-0.969	44.918	-0.026	-0.026	0.000	0.000	0.000
248	A	365	LYS	1	0.948	0.963	44.819	0.041	0.041	0.000	0.000	0.000
249	A	366	MET	0	-0.073	-0.004	39.757	-0.002	-0.002	0.000	0.000	0.000
250	A	367	VAL	0	-0.025	-0.021	41.478	0.000	0.000	0.000	0.000	0.000
251	A	368	SER	0	-0.026	-0.018	42.709	0.001	0.001	0.000	0.000	0.000
252	A	369	PHE	0	0.066	0.020	37.955	0.003	0.003	0.000	0.000	0.000
253	A	370	ARG	1	0.916	0.938	37.741	0.039	0.039	0.000	0.000	0.000
254	A	371	SER	0	0.019	0.003	38.412	0.001	0.001	0.000	0.000	0.000
255	A	372	LYS	1	0.878	0.969	40.367	0.016	0.016	0.000	0.000	0.000
256	A	373	PHE	0	0.008	0.008	35.585	0.001	0.001	0.000	0.000	0.000
257	A	374	LYS	1	0.937	0.967	35.542	0.015	0.015	0.000	0.000	0.000
258	A	375	ASP	-1	-0.877	-0.939	36.365	-0.004	-0.004	0.000	0.000	0.000
259	A	376	LEU	0	-0.102	-0.031	33.779	0.003	0.003	0.000	0.000	0.000
260	A	377	GLU	-1	-0.999	-1.007	33.528	-0.007	-0.007	0.000	0.000	0.000
261	A	378	ASP	-1	-0.988	-0.986	34.961	0.011	0.011	0.000	0.000	0.000
262	A	401	GLU	-1	-0.968	-0.998	27.394	-0.013	-0.013	0.000	0.000	0.000
263	A	402	PRO	0	-0.016	-0.029	28.857	-0.005	-0.005	0.000	0.000	0.000
264	A	403	PHE	0	-0.013	0.015	27.041	-0.008	-0.008	0.000	0.000	0.000
265	A	404	SER	0	0.008	-0.004	30.817	0.001	0.001	0.000	0.000	0.000
266	A	405	PHE	0	-0.057	-0.031	27.792	0.001	0.001	0.000	0.000	0.000
267	A	406	ALA	0	-0.004	0.008	32.609	0.001	0.001	0.000	0.000	0.000
268	A	407	ASP	-1	-0.870	-0.928	35.495	-0.046	-0.046	0.000	0.000	0.000
269	A	408	ASP	-1	-0.904	-0.975	38.621	-0.048	-0.048	0.000	0.000	0.000
270	A	409	ILE	0	-0.065	-0.033	40.542	0.001	0.001	0.000	0.000	0.000
271	A	410	GLY	0	0.010	0.002	40.487	0.000	0.000	0.000	0.000	0.000
272	A	411	SER	0	-0.042	-0.005	35.286	-0.004	-0.004	0.000	0.000	0.000
273	A	412	ASN	0	-0.011	-0.020	35.554	-0.004	-0.004	0.000	0.000	0.000
274	A	413	ASN	0	0.010	-0.026	32.601	-0.002	-0.002	0.000	0.000	0.000
275	A	414	CYS	0	0.018	0.048	35.699	0.002	0.002	0.000	0.000	0.000
276	A	415	GLY	0	-0.011	-0.018	35.956	0.002	0.002	0.000	0.000	0.000
277	A	416	TYR	0	-0.082	-0.044	32.338	0.001	0.001	0.000	0.000	0.000
278	A	417	TYR	0	-0.075	-0.088	29.688	-0.001	-0.001	0.000	0.000	0.000
279	A	418	ASP	-1	-0.878	-0.968	24.998	-0.066	-0.066	0.000	0.000	0.000
280	A	419	LEU	0	-0.153	-0.057	23.667	-0.013	-0.013	0.000	0.000	0.000
281	A	420	GLN	0	0.014	0.016	21.496	0.006	0.006	0.000	0.000	0.000
282	A	421	ALA	0	0.007	-0.007	20.054	-0.018	-0.018	0.000	0.000	0.000
283	A	422	VAL	0	-0.015	-0.012	20.429	0.024	0.024	0.000	0.000	0.000
284	A	423	LEU	0	-0.022	0.008	20.998	-0.022	-0.022	0.000	0.000	0.000
285	A	424	THR	0	0.019	-0.004	21.455	0.029	0.029	0.000	0.000	0.000
286	A	425	HIS	0	0.064	0.042	22.742	-0.011	-0.011	0.000	0.000	0.000
287	A	426	GLN	0	0.023	0.008	23.408	0.014	0.014	0.000	0.000	0.000
288	A	427	GLY	0	-0.014	-0.034	25.985	-0.007	-0.007	0.000	0.000	0.000
289	A	428	ARG	1	0.938	0.978	29.031	0.091	0.091	0.000	0.000	0.000
290	A	429	SER	0	0.066	0.004	32.554	0.005	0.005	0.000	0.000	0.000
291	A	430	SER	0	0.062	0.034	31.397	-0.008	-0.008	0.000	0.000	0.000
292	A	431	SER	0	0.040	0.029	30.688	-0.008	-0.008	0.000	0.000	0.000
293	A	432	SER	0	-0.001	-0.018	30.249	0.001	0.001	0.000	0.000	0.000
294	A	433	GLY	0	-0.050	-0.006	27.373	0.000	0.000	0.000	0.000	0.000
295	A	434	HIS	1	0.770	0.878	18.377	0.268	0.268	0.000	0.000	0.000
296	A	435	TYR	0	0.014	-0.031	22.669	0.016	0.016	0.000	0.000	0.000
297	A	436	VAL	0	-0.022	-0.009	17.009	-0.021	-0.021	0.000	0.000	0.000
298	A	437	SER	0	0.022	0.022	16.962	0.012	0.012	0.000	0.000	0.000
299	A	438	TRP	0	-0.009	-0.026	16.215	-0.014	-0.014	0.000	0.000	0.000
300	A	439	VAL	0	0.007	-0.006	15.070	0.033	0.033	0.000	0.000	0.000
301	A	440	LYS	1	1.021	1.043	15.159	0.110	0.110	0.000	0.000	0.000
302	A	441	ARG	1	0.917	0.953	8.378	0.677	0.677	0.000	0.000	0.000
303	A	442	LYS	1	0.971	0.998	13.284	0.093	0.093	0.000	0.000	0.000
304	A	443	GLN	0	0.010	0.002	15.271	-0.007	-0.007	0.000	0.000	0.000
305	A	444	ASP	-1	-0.928	-0.968	15.573	0.015	0.015	0.000	0.000	0.000
306	A	445	GLU	-1	-0.906	-0.957	10.025	-0.206	-0.206	0.000	0.000	0.000
307	A	446	TRP	0	-0.015	-0.031	14.190	-0.057	-0.057	0.000	0.000	0.000
308	A	447	ILE	0	-0.011	0.003	9.880	0.001	0.001	0.000	0.000	0.000
309	A	448	LYS	1	0.904	0.972	11.929	0.251	0.251	0.000	0.000	0.000
310	A	449	PHE	0	0.031	-0.008	11.766	-0.088	-0.088	0.000	0.000	0.000
311	A	450	ASP	-1	-0.917	-0.924	13.142	-0.265	-0.265	0.000	0.000	0.000
312	A	451	ASP	-1	-0.825	-0.935	14.570	-0.369	-0.369	0.000	0.000	0.000
313	A	452	ASP	-1	-0.875	-0.935	11.961	-0.672	-0.672	0.000	0.000	0.000
314	A	453	LYS	1	0.927	0.960	9.977	0.188	0.188	0.000	0.000	0.000
315	A	454	VAL	0	0.009	0.000	7.188	0.177	0.177	0.000	0.000	0.000
316	A	455	SER	0	-0.050	-0.012	7.463	-0.022	-0.022	0.000	0.000	0.000
317	A	456	ILE	0	0.024	0.000	7.809	-0.127	-0.127	0.000	0.000	0.000
318	A	457	VAL	0	-0.107	-0.042	10.513	0.072	0.072	0.000	0.000	0.000
319	A	458	THR	0	0.017	0.014	13.913	-0.007	-0.007	0.000	0.000	0.000
320	A	459	PRO	0	0.069	0.025	16.774	-0.013	-0.013	0.000	0.000	0.000
321	A	460	GLU	-1	-0.855	-0.939	19.944	-0.018	-0.018	0.000	0.000	0.000
322	A	461	ASP	-1	-0.857	-0.944	17.948	-0.034	-0.034	0.000	0.000	0.000
323	A	462	ILE	0	0.066	0.058	18.346	-0.006	-0.006	0.000	0.000	0.000
324	A	463	LEU	0	0.043	0.014	21.589	0.000	0.000	0.000	0.000	0.000
325	A	464	ARG	1	0.835	0.917	20.354	0.031	0.031	0.000	0.000	0.000
326	A	465	LEU	0	-0.058	-0.018	20.622	-0.003	-0.003	0.000	0.000	0.000
327	A	466	SER	0	-0.025	-0.021	25.001	-0.003	-0.003	0.000	0.000	0.000
328	A	467	GLY	0	0.012	0.024	28.158	0.001	0.001	0.000	0.000	0.000
329	A	468	GLY	0	-0.055	-0.025	29.458	0.005	0.005	0.000	0.000	0.000
330	A	469	GLY	0	-0.027	-0.014	29.539	0.003	0.003	0.000	0.000	0.000
331	A	470	ASP	-1	-0.940	-0.968	29.039	-0.090	-0.090	0.000	0.000	0.000
332	A	471	TRP	0	-0.021	-0.008	19.615	-0.013	-0.013	0.000	0.000	0.000
333	A	472	HIS	0	0.014	0.002	20.083	-0.004	-0.004	0.000	0.000	0.000
334	A	473	ILE	0	-0.043	-0.021	24.181	0.012	0.012	0.000	0.000	0.000
335	A	474	ALA	0	0.027	0.030	25.275	-0.011	-0.011	0.000	0.000	0.000
336	A	475	TYR	0	-0.152	-0.085	26.080	0.013	0.013	0.000	0.000	0.000
337	A	476	VAL	0	0.016	-0.006	26.171	0.007	0.007	0.000	0.000	0.000
338	A	477	LEU	0	-0.014	0.009	25.487	-0.012	-0.012	0.000	0.000	0.000
339	A	478	LEU	0	0.026	0.021	23.605	0.004	0.004	0.000	0.000	0.000
340	A	479	TYR	0	-0.036	-0.053	25.160	-0.006	-0.006	0.000	0.000	0.000
341	A	480	GLY	0	0.048	0.029	26.294	-0.002	-0.002	0.000	0.000	0.000
342	A	481	PRO	0	0.071	0.031	26.978	0.010	0.010	0.000	0.000	0.000
343	A	482	ARG	1	0.942	0.993	26.925	0.037	0.037	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:100:MET)