FMO DATABASE

FMODB ID: 171JZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5546979.910139
FMO2-HF: Nuclear repulsion	5406123.92566
FMO2-HF: Total energy	-140855.984479
FMO2-MP2: Total energy	-141258.333117

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.
-2.088	-0.161	-0.013	-0.835	-1.079	0.004

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 : -0.017 / q_NPA : -0.019

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	102	LEU	0	-0.022	-0.010	3.630	-1.214	0.713	-0.013	-0.835	-1.079	0.004
4	A	103	PRO	0	-0.027	-0.009	6.129	0.357	0.357	0.000	0.000	0.000	0.000
5	A	104	CYS	0	-0.014	0.008	8.592	-0.193	-0.193	0.000	0.000	0.000	0.000
6	A	105	GLY	0	0.054	0.035	10.020	0.154	0.154	0.000	0.000	0.000	0.000
7	A	106	LEU	0	-0.078	-0.048	11.579	0.094	0.094	0.000	0.000	0.000	0.000
8	A	107	THR	0	0.032	-0.008	14.855	0.007	0.007	0.000	0.000	0.000	0.000
9	A	108	ASN	0	-0.041	-0.033	16.433	0.073	0.073	0.000	0.000	0.000	0.000
10	A	109	LEU	0	0.008	-0.013	19.316	0.021	0.021	0.000	0.000	0.000	0.000
11	A	110	GLY	0	0.001	0.010	22.283	0.030	0.030	0.000	0.000	0.000	0.000
12	A	111	ASN	0	-0.092	-0.042	23.930	0.004	0.004	0.000	0.000	0.000	0.000
13	A	112	THR	0	0.091	0.035	21.636	0.013	0.013	0.000	0.000	0.000	0.000
14	A	113	CYM	-1	-0.827	-0.769	20.668	-0.360	-0.360	0.000	0.000	0.000	0.000
15	A	114	TYR	0	0.049	0.017	21.610	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	115	MET	0	0.007	0.027	22.606	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	116	ASN	0	-0.044	-0.031	18.002	0.000	0.000	0.000	0.000	0.000	0.000
18	A	117	ALA	0	-0.029	-0.016	19.548	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	118	THR	0	0.069	0.001	20.510	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	119	VAL	0	-0.043	-0.026	19.581	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	120	GLN	0	0.003	0.003	14.351	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	121	CYS	0	-0.039	-0.013	18.585	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	122	ILE	0	0.019	0.031	21.172	0.006	0.006	0.000	0.000	0.000	0.000
24	A	123	ARG	1	0.844	0.919	15.006	0.751	0.751	0.000	0.000	0.000	0.000
25	A	124	SER	0	-0.120	-0.072	19.207	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	125	VAL	0	0.008	0.004	20.148	0.008	0.008	0.000	0.000	0.000	0.000
27	A	126	PRO	0	0.037	0.025	21.870	0.003	0.003	0.000	0.000	0.000	0.000
28	A	127	GLU	-1	-0.745	-0.865	23.587	-0.273	-0.273	0.000	0.000	0.000	0.000
29	A	128	LEU	0	-0.055	-0.014	25.076	0.019	0.019	0.000	0.000	0.000	0.000
30	A	129	LYS	1	0.863	0.924	16.601	0.637	0.637	0.000	0.000	0.000	0.000
31	A	130	ASP	-1	-0.905	-0.946	23.751	-0.292	-0.292	0.000	0.000	0.000	0.000
32	A	131	ALA	0	-0.004	0.002	25.689	0.021	0.021	0.000	0.000	0.000	0.000
33	A	132	LEU	0	-0.015	-0.021	24.828	0.015	0.015	0.000	0.000	0.000	0.000
34	A	133	LYS	1	0.792	0.900	19.858	0.402	0.402	0.000	0.000	0.000	0.000
35	A	134	ARG	1	0.952	0.982	26.271	0.171	0.171	0.000	0.000	0.000	0.000
36	A	135	TYR	0	0.005	-0.002	29.392	0.015	0.015	0.000	0.000	0.000	0.000
37	A	136	ALA	0	0.010	-0.013	31.167	0.001	0.001	0.000	0.000	0.000	0.000
38	A	137	GLY	0	0.010	0.023	33.496	0.004	0.004	0.000	0.000	0.000	0.000
39	A	138	ALA	0	-0.008	-0.022	36.093	0.007	0.007	0.000	0.000	0.000	0.000
40	A	139	LEU	0	-0.020	0.008	38.723	0.002	0.002	0.000	0.000	0.000	0.000
41	A	140	ARG	1	0.870	0.909	40.076	0.093	0.093	0.000	0.000	0.000	0.000
42	A	141	ALA	0	0.025	0.028	42.440	0.005	0.005	0.000	0.000	0.000	0.000
43	A	142	SER	0	0.024	0.013	44.173	0.003	0.003	0.000	0.000	0.000	0.000
44	A	143	GLY	0	0.006	0.004	45.663	0.000	0.000	0.000	0.000	0.000	0.000
45	A	144	GLU	-1	-0.724	-0.840	38.757	-0.131	-0.131	0.000	0.000	0.000	0.000
46	A	145	MET	0	-0.040	-0.025	41.024	0.004	0.004	0.000	0.000	0.000	0.000
47	A	146	ALA	0	0.024	0.024	38.907	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	147	SER	0	0.055	0.009	36.042	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	148	ALA	0	0.034	0.021	34.346	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	149	GLN	0	0.011	-0.001	33.046	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	150	TYR	0	0.014	0.016	32.346	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	151	ILE	0	0.004	0.003	28.704	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	152	THR	0	-0.003	0.000	28.287	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	153	ALA	0	-0.029	-0.016	27.983	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	154	ALA	0	0.023	0.001	26.295	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	155	LEU	0	0.006	0.012	22.835	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	156	ARG	1	0.881	0.943	22.775	0.187	0.187	0.000	0.000	0.000	0.000
58	A	157	ASP	-1	-0.859	-0.912	22.199	-0.279	-0.279	0.000	0.000	0.000	0.000
59	A	158	LEU	0	-0.032	-0.012	18.240	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	159	PHE	0	0.065	-0.006	18.404	-0.074	-0.074	0.000	0.000	0.000	0.000
61	A	160	ASP	-1	-0.761	-0.881	17.688	-0.404	-0.404	0.000	0.000	0.000	0.000
62	A	161	SER	0	-0.052	-0.022	17.459	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	162	MET	0	-0.010	0.004	14.261	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	163	ASP	-1	-0.908	-0.911	13.177	-0.789	-0.789	0.000	0.000	0.000	0.000
65	A	164	LYS	1	0.840	0.883	12.951	0.478	0.478	0.000	0.000	0.000	0.000
66	A	165	THR	0	-0.014	-0.019	11.056	-0.108	-0.108	0.000	0.000	0.000	0.000
67	A	166	SER	0	-0.007	0.018	6.593	0.035	0.035	0.000	0.000	0.000	0.000
68	A	167	SER	0	0.001	0.003	6.682	-0.583	-0.583	0.000	0.000	0.000	0.000
69	A	168	SER	0	-0.024	-0.038	8.212	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	169	ILE	0	-0.025	-0.001	11.419	0.113	0.113	0.000	0.000	0.000	0.000
71	A	170	PRO	0	0.049	0.048	15.168	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	171	PRO	0	0.029	0.018	18.539	0.033	0.033	0.000	0.000	0.000	0.000
73	A	172	ILE	0	0.003	-0.007	20.900	0.025	0.025	0.000	0.000	0.000	0.000
74	A	173	ILE	0	0.039	0.022	23.623	0.014	0.014	0.000	0.000	0.000	0.000
75	A	174	LEU	0	0.054	0.023	23.133	0.015	0.015	0.000	0.000	0.000	0.000
76	A	175	LEU	0	0.021	0.012	24.521	0.018	0.018	0.000	0.000	0.000	0.000
77	A	176	GLN	0	0.002	-0.009	26.287	0.015	0.015	0.000	0.000	0.000	0.000
78	A	177	PHE	0	-0.005	-0.004	28.855	0.016	0.016	0.000	0.000	0.000	0.000
79	A	178	LEU	0	0.024	0.018	27.703	0.011	0.011	0.000	0.000	0.000	0.000
80	A	179	HIS	0	0.017	-0.004	28.972	0.015	0.015	0.000	0.000	0.000	0.000
81	A	180	MET	0	-0.100	-0.061	32.247	0.013	0.013	0.000	0.000	0.000	0.000
82	A	181	ALA	0	-0.049	-0.025	33.676	0.011	0.011	0.000	0.000	0.000	0.000
83	A	182	PHE	0	-0.039	-0.007	32.385	0.005	0.005	0.000	0.000	0.000	0.000
84	A	183	PRO	0	0.049	0.018	34.537	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	184	GLN	0	0.015	0.009	34.916	0.005	0.005	0.000	0.000	0.000	0.000
86	A	185	PHE	0	-0.023	-0.017	30.732	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	186	ALA	0	-0.046	-0.018	31.908	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	187	GLU	-1	-0.919	-0.951	33.419	-0.131	-0.131	0.000	0.000	0.000	0.000
89	A	188	LYS	1	0.829	0.903	33.631	0.140	0.140	0.000	0.000	0.000	0.000
90	A	189	GLY	0	0.030	0.016	34.217	0.007	0.007	0.000	0.000	0.000	0.000
91	A	190	GLU	-1	-0.970	-0.977	35.934	-0.098	-0.098	0.000	0.000	0.000	0.000
92	A	191	GLN	0	0.032	0.006	33.880	0.000	0.000	0.000	0.000	0.000	0.000
93	A	192	GLY	0	-0.049	0.017	33.602	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	193	GLN	0	-0.046	-0.063	30.638	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	194	TYR	0	0.061	0.044	28.542	0.009	0.009	0.000	0.000	0.000	0.000
96	A	195	LEU	0	0.009	0.005	29.730	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	196	GLN	0	-0.038	-0.046	24.942	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	197	GLN	0	0.025	0.003	28.388	0.015	0.015	0.000	0.000	0.000	0.000
99	A	198	ASP	-1	-0.714	-0.817	29.181	-0.223	-0.223	0.000	0.000	0.000	0.000
100	A	199	ALA	0	0.024	0.004	25.797	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	200	ASN	0	-0.042	-0.011	27.661	0.006	0.006	0.000	0.000	0.000	0.000
102	A	201	GLU	-1	-0.794	-0.892	30.222	-0.180	-0.180	0.000	0.000	0.000	0.000
103	A	202	CYS	0	-0.021	-0.007	27.531	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	203	TRP	0	0.040	-0.001	24.478	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	204	ILE	0	-0.011	-0.010	28.953	0.002	0.002	0.000	0.000	0.000	0.000
106	A	205	GLN	0	-0.043	-0.028	32.148	0.006	0.006	0.000	0.000	0.000	0.000
107	A	206	MET	0	-0.023	-0.010	25.287	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	207	MET	0	-0.014	0.003	29.188	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	208	ARG	1	0.968	0.984	31.382	0.169	0.169	0.000	0.000	0.000	0.000
110	A	209	VAL	0	-0.011	-0.006	31.903	0.010	0.010	0.000	0.000	0.000	0.000
111	A	210	LEU	0	0.018	0.010	27.431	0.008	0.008	0.000	0.000	0.000	0.000
112	A	211	GLN	0	-0.035	-0.036	32.069	0.006	0.006	0.000	0.000	0.000	0.000
113	A	212	GLN	0	-0.104	-0.028	35.028	0.007	0.007	0.000	0.000	0.000	0.000
114	A	213	LYS	1	0.737	0.836	33.838	0.148	0.148	0.000	0.000	0.000	0.000
115	A	214	LEU	0	-0.031	-0.003	29.116	0.002	0.002	0.000	0.000	0.000	0.000
116	A	215	GLU	-1	-0.927	-0.967	33.603	-0.127	-0.127	0.000	0.000	0.000	0.000
117	A	216	ALA	0	-0.047	-0.024	35.121	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	217	ILE	0	-0.023	-0.013	32.425	0.001	0.001	0.000	0.000	0.000	0.000
119	A	218	GLU	-1	-0.980	-0.990	36.801	-0.102	-0.102	0.000	0.000	0.000	0.000
120	A	219	ASP	-1	-0.970	-0.986	39.080	-0.108	-0.108	0.000	0.000	0.000	0.000
121	A	220	ASP	-1	-0.991	-0.982	41.450	-0.075	-0.075	0.000	0.000	0.000	0.000
122	A	239	LYS	1	0.973	0.978	41.332	0.107	0.107	0.000	0.000	0.000	0.000
123	A	240	SER	0	-0.047	-0.043	36.831	0.003	0.003	0.000	0.000	0.000	0.000
124	A	241	LEU	0	0.064	0.041	30.583	0.000	0.000	0.000	0.000	0.000	0.000
125	A	242	ILE	0	-0.008	0.007	30.424	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	243	ASP	-1	-0.823	-0.921	33.647	-0.158	-0.158	0.000	0.000	0.000	0.000
127	A	244	GLN	0	0.027	0.011	35.134	0.001	0.001	0.000	0.000	0.000	0.000
128	A	245	PHE	0	0.039	0.026	30.820	0.001	0.001	0.000	0.000	0.000	0.000
129	A	246	PHE	0	-0.014	-0.018	27.641	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	247	GLY	0	-0.027	0.002	33.274	0.003	0.003	0.000	0.000	0.000	0.000
131	A	248	VAL	0	-0.039	-0.009	36.476	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	249	GLU	-1	-0.856	-0.925	38.964	-0.119	-0.119	0.000	0.000	0.000	0.000
133	A	250	PHE	0	-0.026	-0.028	39.706	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	251	GLU	-1	-0.872	-0.919	45.091	-0.089	-0.089	0.000	0.000	0.000	0.000
135	A	252	THR	0	-0.036	-0.047	47.799	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	253	THR	0	-0.037	-0.009	50.403	0.003	0.003	0.000	0.000	0.000	0.000
137	A	254	MET	0	-0.022	-0.016	53.252	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	255	LYS	1	0.862	0.926	55.238	0.064	0.064	0.000	0.000	0.000	0.000
139	A	256	CYS	0	0.019	0.002	57.725	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	257	THR	0	-0.008	-0.024	58.211	0.001	0.001	0.000	0.000	0.000	0.000
141	A	258	GLU	-1	-0.817	-0.893	60.092	-0.055	-0.055	0.000	0.000	0.000	0.000
142	A	259	SER	0	-0.020	-0.016	63.796	0.001	0.001	0.000	0.000	0.000	0.000
143	A	260	GLU	-1	-0.889	-0.943	65.297	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	261	GLU	-1	-0.904	-0.937	64.186	-0.057	-0.057	0.000	0.000	0.000	0.000
145	A	262	GLU	-1	-0.704	-0.776	63.618	-0.057	-0.057	0.000	0.000	0.000	0.000
146	A	263	GLU	-1	-0.994	-0.995	62.745	-0.060	-0.060	0.000	0.000	0.000	0.000
147	A	264	VAL	0	-0.028	-0.024	57.270	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	265	THR	0	-0.003	-0.006	57.247	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	266	LYS	1	0.966	0.987	54.869	0.071	0.071	0.000	0.000	0.000	0.000
150	A	267	GLY	0	0.049	0.019	52.548	0.002	0.002	0.000	0.000	0.000	0.000
151	A	268	LYS	1	0.856	0.919	48.230	0.095	0.095	0.000	0.000	0.000	0.000
152	A	269	GLU	-1	-0.864	-0.901	45.361	-0.105	-0.105	0.000	0.000	0.000	0.000
153	A	270	ASN	0	0.065	0.021	41.824	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	271	GLN	0	-0.065	-0.031	38.593	0.006	0.006	0.000	0.000	0.000	0.000
155	A	272	LEU	0	0.022	0.021	34.456	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	273	GLN	0	-0.028	-0.008	32.189	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	274	LEU	0	0.045	0.041	34.086	0.013	0.013	0.000	0.000	0.000	0.000
158	A	275	SER	0	-0.004	0.002	34.498	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	276	CYS	0	-0.009	0.012	34.566	0.007	0.007	0.000	0.000	0.000	0.000
160	A	277	PHE	0	-0.007	0.015	36.472	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	278	ILE	0	0.038	-0.003	33.737	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	279	ASN	0	-0.042	-0.045	38.091	0.006	0.006	0.000	0.000	0.000	0.000
163	A	280	GLN	0	-0.014	0.000	40.500	0.006	0.006	0.000	0.000	0.000	0.000
164	A	281	GLU	-1	-0.899	-0.931	41.217	-0.097	-0.097	0.000	0.000	0.000	0.000
165	A	282	VAL	0	-0.055	-0.011	37.236	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	283	LYS	1	0.849	0.919	35.021	0.139	0.139	0.000	0.000	0.000	0.000
167	A	284	TYR	0	0.002	-0.011	35.137	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	285	LEU	0	0.061	0.019	31.204	0.006	0.006	0.000	0.000	0.000	0.000
169	A	286	PHE	0	0.039	0.011	34.627	0.004	0.004	0.000	0.000	0.000	0.000
170	A	287	THR	0	-0.001	0.005	37.663	0.002	0.002	0.000	0.000	0.000	0.000
171	A	288	GLY	0	0.055	0.011	37.839	0.005	0.005	0.000	0.000	0.000	0.000
172	A	289	LEU	0	-0.012	-0.013	34.975	0.002	0.002	0.000	0.000	0.000	0.000
173	A	290	LYS	1	0.978	0.988	38.804	0.108	0.108	0.000	0.000	0.000	0.000
174	A	291	LEU	0	0.038	0.015	42.316	0.003	0.003	0.000	0.000	0.000	0.000
175	A	292	ARG	1	0.837	0.934	39.718	0.140	0.140	0.000	0.000	0.000	0.000
176	A	293	LEU	0	-0.019	-0.004	41.372	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	294	GLN	0	-0.020	-0.026	44.770	0.005	0.005	0.000	0.000	0.000	0.000
178	A	295	GLU	-1	-0.863	-0.892	46.573	-0.106	-0.106	0.000	0.000	0.000	0.000
179	A	296	GLU	-1	-0.949	-0.981	48.774	-0.078	-0.078	0.000	0.000	0.000	0.000
180	A	297	ILE	0	0.020	0.007	51.056	0.001	0.001	0.000	0.000	0.000	0.000
181	A	298	THR	0	-0.001	0.003	53.962	0.003	0.003	0.000	0.000	0.000	0.000
182	A	299	LYS	1	0.922	0.997	57.274	0.069	0.069	0.000	0.000	0.000	0.000
183	A	300	GLN	0	0.039	0.002	59.062	0.001	0.001	0.000	0.000	0.000	0.000
184	A	301	SER	0	-0.061	-0.043	62.773	0.000	0.000	0.000	0.000	0.000	0.000
185	A	302	PRO	0	-0.046	-0.025	63.804	0.002	0.002	0.000	0.000	0.000	0.000
186	A	303	THR	0	0.006	0.016	66.919	0.002	0.002	0.000	0.000	0.000	0.000
187	A	304	LEU	0	-0.019	-0.018	66.275	0.002	0.002	0.000	0.000	0.000	0.000
188	A	305	GLN	0	-0.064	-0.019	68.641	0.000	0.000	0.000	0.000	0.000	0.000
189	A	306	ARG	1	0.777	0.831	65.342	0.055	0.055	0.000	0.000	0.000	0.000
190	A	307	ASN	0	-0.052	-0.027	62.067	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	308	ALA	0	0.047	0.034	62.116	0.002	0.002	0.000	0.000	0.000	0.000
192	A	309	LEU	0	0.007	0.014	56.193	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	310	TYR	0	-0.105	-0.091	56.706	0.001	0.001	0.000	0.000	0.000	0.000
194	A	311	ILE	0	0.012	0.001	52.497	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	312	LYS	1	0.767	0.861	47.256	0.106	0.106	0.000	0.000	0.000	0.000
196	A	313	SER	0	-0.010	0.023	49.256	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	314	SER	0	-0.015	-0.025	45.508	0.002	0.002	0.000	0.000	0.000	0.000
198	A	315	LYS	1	0.899	0.951	45.205	0.094	0.094	0.000	0.000	0.000	0.000
199	A	316	ILE	0	0.008	-0.022	39.253	0.000	0.000	0.000	0.000	0.000	0.000
200	A	317	SER	0	-0.017	0.008	43.445	0.003	0.003	0.000	0.000	0.000	0.000
201	A	318	ARG	1	0.793	0.897	37.030	0.150	0.150	0.000	0.000	0.000	0.000
202	A	319	LEU	0	0.065	0.020	36.669	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	320	PRO	0	-0.029	0.005	33.525	0.004	0.004	0.000	0.000	0.000	0.000
204	A	321	ALA	0	0.037	0.035	30.776	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	322	TYR	0	-0.079	-0.079	25.211	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	323	LEU	0	0.005	0.019	29.854	0.010	0.010	0.000	0.000	0.000	0.000
207	A	324	THR	0	0.006	0.002	28.818	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	325	ILE	0	-0.004	-0.019	29.737	0.019	0.019	0.000	0.000	0.000	0.000
209	A	326	GLN	0	0.048	0.017	30.145	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	327	MET	0	-0.055	-0.017	29.816	0.019	0.019	0.000	0.000	0.000	0.000
211	A	328	VAL	0	0.026	-0.001	32.513	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	329	ARG	1	0.828	0.909	30.876	0.201	0.201	0.000	0.000	0.000	0.000
213	A	330	PHE	0	0.026	0.021	30.178	0.005	0.005	0.000	0.000	0.000	0.000
214	A	331	PHE	0	-0.040	-0.027	35.971	0.004	0.004	0.000	0.000	0.000	0.000
215	A	332	TYR	0	-0.037	-0.034	39.658	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	333	LYS	1	0.807	0.883	41.784	0.107	0.107	0.000	0.000	0.000	0.000
217	A	334	GLU	-1	-0.820	-0.883	44.597	-0.090	-0.090	0.000	0.000	0.000	0.000
218	A	335	LYS	1	0.926	0.957	47.442	0.091	0.091	0.000	0.000	0.000	0.000
219	A	336	GLU	-1	-0.858	-0.917	46.199	-0.088	-0.088	0.000	0.000	0.000	0.000
220	A	337	SER	0	-0.059	-0.032	43.240	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	338	VAL	0	0.076	0.054	41.742	0.001	0.001	0.000	0.000	0.000	0.000
222	A	339	ASN	0	0.029	-0.005	37.945	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	340	ALA	0	-0.064	-0.018	37.221	0.004	0.004	0.000	0.000	0.000	0.000
224	A	341	LYS	1	0.899	0.950	28.404	0.222	0.222	0.000	0.000	0.000	0.000
225	A	342	VAL	0	-0.021	0.001	35.283	0.007	0.007	0.000	0.000	0.000	0.000
226	A	343	LEU	0	0.052	0.008	31.439	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	344	LYS	1	0.948	0.978	33.052	0.118	0.118	0.000	0.000	0.000	0.000
228	A	345	ASP	-1	-0.773	-0.871	30.783	-0.181	-0.181	0.000	0.000	0.000	0.000
229	A	346	VAL	0	-0.045	-0.015	31.690	0.013	0.013	0.000	0.000	0.000	0.000
230	A	347	LYS	1	0.860	0.916	30.129	0.166	0.166	0.000	0.000	0.000	0.000
231	A	348	PHE	0	0.029	0.005	24.968	0.012	0.012	0.000	0.000	0.000	0.000
232	A	349	PRO	0	0.002	0.024	28.408	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	350	LEU	0	0.070	0.032	22.903	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	351	MET	0	0.021	0.033	26.585	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	352	LEU	0	-0.047	-0.024	29.311	0.014	0.014	0.000	0.000	0.000	0.000
236	A	353	ASP	-1	-0.773	-0.905	31.941	-0.135	-0.135	0.000	0.000	0.000	0.000
237	A	354	MET	0	0.005	0.007	34.965	0.003	0.003	0.000	0.000	0.000	0.000
238	A	355	TYR	0	0.098	0.062	37.559	0.005	0.005	0.000	0.000	0.000	0.000
239	A	356	GLU	-1	-0.938	-0.959	40.646	-0.096	-0.096	0.000	0.000	0.000	0.000
240	A	357	LEU	0	-0.125	-0.077	38.661	0.002	0.002	0.000	0.000	0.000	0.000
241	A	358	CYS	0	0.008	0.023	40.980	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	359	THR	0	0.014	0.009	43.740	0.004	0.004	0.000	0.000	0.000	0.000
243	A	360	PRO	0	0.020	0.025	46.730	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	361	GLU	-1	-0.854	-0.952	48.500	-0.081	-0.081	0.000	0.000	0.000	0.000
245	A	362	LEU	0	-0.072	-0.019	41.594	0.000	0.000	0.000	0.000	0.000	0.000
246	A	363	GLN	0	0.012	-0.018	44.187	0.002	0.002	0.000	0.000	0.000	0.000
247	A	364	GLU	-1	-0.944	-0.965	45.061	-0.076	-0.076	0.000	0.000	0.000	0.000
248	A	365	LYS	1	0.940	0.960	45.109	0.093	0.093	0.000	0.000	0.000	0.000
249	A	366	MET	0	-0.069	-0.001	39.837	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	367	VAL	0	-0.034	-0.020	41.617	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	368	SER	0	-0.034	-0.021	42.841	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	369	PHE	0	0.053	0.019	38.308	0.001	0.001	0.000	0.000	0.000	0.000
253	A	370	ARG	1	0.929	0.946	37.746	0.124	0.124	0.000	0.000	0.000	0.000
254	A	371	SER	0	0.034	0.009	38.540	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	372	LYS	1	0.887	0.975	40.490	0.077	0.077	0.000	0.000	0.000	0.000
256	A	373	PHE	0	0.019	0.008	35.676	0.001	0.001	0.000	0.000	0.000	0.000
257	A	374	LYS	1	0.905	0.947	35.663	0.102	0.102	0.000	0.000	0.000	0.000
258	A	375	ASP	-1	-0.915	-0.954	36.479	-0.089	-0.089	0.000	0.000	0.000	0.000
259	A	376	LEU	0	-0.072	-0.019	34.054	0.005	0.005	0.000	0.000	0.000	0.000
260	A	377	GLU	-1	-0.930	-0.966	33.565	-0.122	-0.122	0.000	0.000	0.000	0.000
261	A	378	ASP	-1	-1.000	-0.995	35.059	-0.068	-0.068	0.000	0.000	0.000	0.000
262	A	401	GLU	-1	-0.979	-1.006	27.555	-0.115	-0.115	0.000	0.000	0.000	0.000
263	A	402	PRO	0	0.015	-0.018	29.188	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	403	PHE	0	-0.026	0.014	27.165	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	404	SER	0	-0.005	-0.004	30.988	0.009	0.009	0.000	0.000	0.000	0.000
266	A	405	PHE	0	-0.052	-0.039	27.786	0.001	0.001	0.000	0.000	0.000	0.000
267	A	406	ALA	0	-0.015	0.007	32.743	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	407	ASP	-1	-0.832	-0.919	35.635	-0.124	-0.124	0.000	0.000	0.000	0.000
269	A	408	ASP	-1	-0.907	-0.969	38.761	-0.115	-0.115	0.000	0.000	0.000	0.000
270	A	409	ILE	0	-0.058	-0.034	40.689	0.004	0.004	0.000	0.000	0.000	0.000
271	A	410	GLY	0	0.019	0.003	40.636	0.004	0.004	0.000	0.000	0.000	0.000
272	A	411	SER	0	-0.047	-0.001	35.174	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	412	ASN	0	-0.047	-0.035	35.678	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	413	ASN	0	-0.042	-0.026	32.584	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	414	CYS	0	0.029	0.037	35.781	0.007	0.007	0.000	0.000	0.000	0.000
276	A	415	GLY	0	0.022	-0.011	36.097	0.000	0.000	0.000	0.000	0.000	0.000
277	A	416	TYR	0	-0.087	-0.040	32.497	0.002	0.002	0.000	0.000	0.000	0.000
278	A	417	TYR	0	-0.039	-0.051	29.557	0.001	0.001	0.000	0.000	0.000	0.000
279	A	418	ASP	-1	-0.858	-0.937	24.245	-0.298	-0.298	0.000	0.000	0.000	0.000
280	A	419	LEU	0	-0.094	-0.035	23.469	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	420	GLN	0	-0.006	0.006	21.424	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	421	ALA	0	0.012	-0.001	20.018	-0.049	-0.049	0.000	0.000	0.000	0.000
283	A	422	VAL	0	-0.006	-0.011	20.421	0.047	0.047	0.000	0.000	0.000	0.000
284	A	423	LEU	0	-0.010	0.015	21.036	-0.040	-0.040	0.000	0.000	0.000	0.000
285	A	424	THR	0	-0.026	-0.022	21.438	0.043	0.043	0.000	0.000	0.000	0.000
286	A	425	HIS	0	0.095	0.068	22.888	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	426	GLN	0	-0.037	-0.017	23.378	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	427	GLY	0	0.011	-0.024	26.060	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	428	ARG	1	0.933	0.972	29.166	0.143	0.143	0.000	0.000	0.000	0.000
290	A	429	SER	0	0.053	0.013	32.796	0.005	0.005	0.000	0.000	0.000	0.000
291	A	430	SER	0	0.011	-0.018	31.663	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	431	SER	0	0.060	0.039	30.943	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	432	SER	0	-0.029	-0.010	30.584	0.003	0.003	0.000	0.000	0.000	0.000
294	A	433	GLY	0	-0.012	0.007	27.593	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	434	HIS	1	0.751	0.810	18.562	0.426	0.426	0.000	0.000	0.000	0.000
296	A	435	TYR	0	0.021	-0.037	22.957	0.005	0.005	0.000	0.000	0.000	0.000
297	A	436	VAL	0	-0.018	-0.016	17.057	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	437	SER	0	0.012	0.017	17.403	0.006	0.006	0.000	0.000	0.000	0.000
299	A	438	TRP	0	-0.004	-0.017	16.174	-0.065	-0.065	0.000	0.000	0.000	0.000
300	A	439	VAL	0	0.003	-0.011	15.141	0.078	0.078	0.000	0.000	0.000	0.000
301	A	440	LYS	1	0.889	0.972	14.957	0.302	0.302	0.000	0.000	0.000	0.000
302	A	441	ARG	1	0.824	0.886	8.336	1.506	1.506	0.000	0.000	0.000	0.000
303	A	442	LYS	1	0.972	1.001	13.399	0.500	0.500	0.000	0.000	0.000	0.000
304	A	443	GLN	0	0.008	0.000	15.402	0.004	0.004	0.000	0.000	0.000	0.000
305	A	444	ASP	-1	-0.889	-0.952	16.323	-0.393	-0.393	0.000	0.000	0.000	0.000
306	A	445	GLU	-1	-0.849	-0.907	10.619	-1.263	-1.263	0.000	0.000	0.000	0.000
307	A	446	TRP	0	0.007	-0.026	14.222	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	447	ILE	0	-0.031	-0.008	9.311	-0.122	-0.122	0.000	0.000	0.000	0.000
309	A	448	LYS	1	0.860	0.949	11.729	0.738	0.738	0.000	0.000	0.000	0.000
310	A	449	PHE	0	0.056	0.001	11.729	-0.171	-0.171	0.000	0.000	0.000	0.000
311	A	450	ASP	-1	-0.843	-0.883	13.412	-0.416	-0.416	0.000	0.000	0.000	0.000
312	A	451	ASP	-1	-0.775	-0.889	14.761	-0.476	-0.476	0.000	0.000	0.000	0.000
313	A	452	ASP	-1	-0.797	-0.877	12.046	-0.756	-0.756	0.000	0.000	0.000	0.000
314	A	453	LYS	1	0.814	0.887	10.105	0.357	0.357	0.000	0.000	0.000	0.000
315	A	454	VAL	0	-0.008	-0.005	7.689	0.178	0.178	0.000	0.000	0.000	0.000
316	A	455	SER	0	-0.027	-0.010	7.494	-0.337	-0.337	0.000	0.000	0.000	0.000
317	A	456	ILE	0	0.029	0.005	7.549	-0.205	-0.205	0.000	0.000	0.000	0.000
318	A	457	VAL	0	-0.087	-0.041	9.950	0.162	0.162	0.000	0.000	0.000	0.000
319	A	458	THR	0	0.062	0.046	13.447	-0.030	-0.030	0.000	0.000	0.000	0.000
320	A	459	PRO	0	0.039	0.028	16.679	0.015	0.015	0.000	0.000	0.000	0.000
321	A	460	GLU	-1	-0.861	-0.938	20.149	-0.287	-0.287	0.000	0.000	0.000	0.000
322	A	461	ASP	-1	-0.856	-0.931	18.028	-0.372	-0.372	0.000	0.000	0.000	0.000
323	A	462	ILE	0	0.061	0.055	17.432	0.024	0.024	0.000	0.000	0.000	0.000
324	A	463	LEU	0	0.051	0.023	21.119	0.028	0.028	0.000	0.000	0.000	0.000
325	A	464	ARG	1	0.785	0.877	19.814	0.336	0.336	0.000	0.000	0.000	0.000
326	A	465	LEU	0	-0.052	-0.022	20.368	0.011	0.011	0.000	0.000	0.000	0.000
327	A	466	SER	0	-0.030	-0.031	24.665	0.012	0.012	0.000	0.000	0.000	0.000
328	A	467	GLY	0	0.011	0.025	27.772	0.015	0.015	0.000	0.000	0.000	0.000
329	A	468	GLY	0	-0.050	-0.028	29.072	0.000	0.000	0.000	0.000	0.000	0.000
330	A	469	GLY	0	-0.026	-0.009	29.187	0.011	0.011	0.000	0.000	0.000	0.000
331	A	470	ASP	-1	-0.927	-0.963	28.727	-0.186	-0.186	0.000	0.000	0.000	0.000
332	A	471	TRP	0	-0.002	-0.001	18.948	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	472	HIS	0	0.016	0.004	20.765	0.000	0.000	0.000	0.000	0.000	0.000
334	A	473	ILE	0	-0.035	-0.021	24.047	0.015	0.015	0.000	0.000	0.000	0.000
335	A	474	ALA	0	0.020	0.024	25.195	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	475	TYR	0	-0.156	-0.108	26.106	0.025	0.025	0.000	0.000	0.000	0.000
337	A	476	VAL	0	0.006	-0.012	26.341	0.018	0.018	0.000	0.000	0.000	0.000
338	A	477	LEU	0	-0.022	0.008	25.523	-0.027	-0.027	0.000	0.000	0.000	0.000
339	A	478	LEU	0	0.030	0.023	23.500	0.018	0.018	0.000	0.000	0.000	0.000
340	A	479	TYR	0	-0.012	-0.037	25.070	-0.020	-0.020	0.000	0.000	0.000	0.000
341	A	480	GLY	0	0.064	0.035	26.191	0.009	0.009	0.000	0.000	0.000	0.000
342	A	481	PRO	0	0.083	0.043	26.811	0.010	0.010	0.000	0.000	0.000	0.000
343	A	482	ARG	1	0.915	0.973	27.070	0.141	0.141	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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