FMO DATABASE

FMODB ID: G63Q1

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	343
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5552184.481443
FMO2-HF: Nuclear repulsion	5411325.791568
FMO2-HF: Total energy	-140858.689876
FMO2-MP2: Total energy	-141260.663419

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.
-1.196	0.514	-0.008	-0.741	-0.96	0.003

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 : -0.003 / q_NPA : -0.011

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	0.020	0.010	3.894	-0.738	0.972	-0.008	-0.741	-0.960	0.003
4	A	103	PRO	0	-0.005	-0.001	6.165	0.384	0.384	0.000	0.000	0.000	0.000
5	A	104	CYS	0	-0.056	-0.002	8.947	-0.185	-0.185	0.000	0.000	0.000	0.000
6	A	105	GLY	0	0.063	0.032	9.999	0.191	0.191	0.000	0.000	0.000	0.000
7	A	106	LEU	0	-0.060	-0.042	11.765	0.101	0.101	0.000	0.000	0.000	0.000
8	A	107	THR	0	0.017	0.002	14.515	0.022	0.022	0.000	0.000	0.000	0.000
9	A	108	ASN	0	-0.025	-0.029	16.250	0.089	0.089	0.000	0.000	0.000	0.000
10	A	109	LEU	0	-0.007	-0.014	19.453	0.013	0.013	0.000	0.000	0.000	0.000
11	A	110	GLY	0	-0.014	-0.002	22.438	0.033	0.033	0.000	0.000	0.000	0.000
12	A	111	ASN	0	-0.066	-0.034	24.373	0.006	0.006	0.000	0.000	0.000	0.000
13	A	112	THR	0	0.062	0.022	21.568	0.014	0.014	0.000	0.000	0.000	0.000
14	A	113	CYM	-1	-0.832	-0.770	20.854	-0.411	-0.411	0.000	0.000	0.000	0.000
15	A	114	TYR	0	0.039	0.018	21.915	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	115	MET	0	-0.001	0.029	22.439	0.000	0.000	0.000	0.000	0.000	0.000
17	A	116	ASN	0	-0.055	-0.048	18.122	0.005	0.005	0.000	0.000	0.000	0.000
18	A	117	ALA	0	0.013	0.004	19.192	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	118	THR	0	0.057	0.004	20.346	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	119	VAL	0	-0.025	-0.013	19.506	0.003	0.003	0.000	0.000	0.000	0.000
21	A	120	GLN	0	-0.029	-0.016	13.874	0.022	0.022	0.000	0.000	0.000	0.000
22	A	121	CYS	0	-0.037	-0.012	18.534	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	122	ILE	0	0.006	0.011	21.098	0.014	0.014	0.000	0.000	0.000	0.000
24	A	123	ARG	1	0.804	0.914	15.123	0.784	0.784	0.000	0.000	0.000	0.000
25	A	124	SER	0	-0.061	-0.038	19.577	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	125	VAL	0	0.003	0.019	20.496	0.016	0.016	0.000	0.000	0.000	0.000
27	A	126	PRO	0	0.021	0.010	21.969	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	127	GLU	-1	-0.733	-0.854	23.589	-0.273	-0.273	0.000	0.000	0.000	0.000
29	A	128	LEU	0	-0.035	-0.011	25.722	0.016	0.016	0.000	0.000	0.000	0.000
30	A	129	LYS	1	0.827	0.905	17.146	0.606	0.606	0.000	0.000	0.000	0.000
31	A	130	ASP	-1	-0.897	-0.952	23.665	-0.307	-0.307	0.000	0.000	0.000	0.000
32	A	131	ALA	0	-0.016	-0.011	25.632	0.019	0.019	0.000	0.000	0.000	0.000
33	A	132	LEU	0	-0.041	-0.026	24.660	0.012	0.012	0.000	0.000	0.000	0.000
34	A	133	LYS	1	0.796	0.876	19.664	0.421	0.421	0.000	0.000	0.000	0.000
35	A	134	ARG	1	0.929	0.976	25.944	0.173	0.173	0.000	0.000	0.000	0.000
36	A	135	TYR	0	0.033	0.027	29.173	0.015	0.015	0.000	0.000	0.000	0.000
37	A	136	ALA	0	-0.016	-0.018	30.819	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	137	GLY	0	0.021	0.013	33.500	0.002	0.002	0.000	0.000	0.000	0.000
39	A	138	ALA	0	-0.018	-0.017	36.098	0.003	0.003	0.000	0.000	0.000	0.000
40	A	139	LEU	0	0.008	0.020	38.300	0.002	0.002	0.000	0.000	0.000	0.000
41	A	140	ARG	1	0.874	0.912	39.828	0.103	0.103	0.000	0.000	0.000	0.000
42	A	141	ALA	0	0.008	0.021	42.048	0.005	0.005	0.000	0.000	0.000	0.000
43	A	142	SER	0	0.032	0.017	43.810	0.004	0.004	0.000	0.000	0.000	0.000
44	A	143	GLY	0	0.019	0.009	45.360	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	144	GLU	-1	-0.733	-0.842	38.492	-0.143	-0.143	0.000	0.000	0.000	0.000
46	A	145	MET	0	-0.046	-0.021	41.184	0.005	0.005	0.000	0.000	0.000	0.000
47	A	146	ALA	0	0.057	0.032	39.066	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	147	SER	0	0.043	0.008	35.438	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	148	ALA	0	0.059	0.033	33.898	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	149	GLN	0	-0.045	-0.022	33.075	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	150	TYR	0	0.013	0.003	32.096	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	151	ILE	0	-0.008	-0.001	28.777	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	152	THR	0	0.009	-0.002	28.143	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	153	ALA	0	-0.011	0.000	27.880	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	154	ALA	0	0.022	0.006	25.954	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	155	LEU	0	0.001	0.001	22.708	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	156	ARG	1	0.861	0.935	22.655	0.204	0.204	0.000	0.000	0.000	0.000
58	A	157	ASP	-1	-0.822	-0.901	22.451	-0.292	-0.292	0.000	0.000	0.000	0.000
59	A	158	LEU	0	-0.026	0.002	18.109	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	159	PHE	0	0.044	-0.012	18.365	-0.085	-0.085	0.000	0.000	0.000	0.000
61	A	160	ASP	-1	-0.783	-0.886	17.832	-0.433	-0.433	0.000	0.000	0.000	0.000
62	A	161	SER	0	-0.028	-0.006	17.320	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	162	MET	0	-0.032	-0.010	13.962	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	163	ASP	-1	-0.828	-0.882	12.931	-0.834	-0.834	0.000	0.000	0.000	0.000
65	A	164	LYS	1	0.830	0.896	13.296	0.482	0.482	0.000	0.000	0.000	0.000
66	A	165	THR	0	-0.019	-0.027	11.420	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	166	SER	0	-0.027	0.000	6.638	0.095	0.095	0.000	0.000	0.000	0.000
68	A	167	SER	0	0.052	0.020	6.441	-0.707	-0.707	0.000	0.000	0.000	0.000
69	A	168	SER	0	-0.035	-0.039	7.823	0.070	0.070	0.000	0.000	0.000	0.000
70	A	169	ILE	0	0.007	0.015	11.306	0.108	0.108	0.000	0.000	0.000	0.000
71	A	170	PRO	0	0.046	0.037	15.029	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	171	PRO	0	0.025	0.025	18.189	0.044	0.044	0.000	0.000	0.000	0.000
73	A	172	ILE	0	-0.015	-0.024	20.540	0.035	0.035	0.000	0.000	0.000	0.000
74	A	173	ILE	0	0.041	0.022	23.657	0.020	0.020	0.000	0.000	0.000	0.000
75	A	174	LEU	0	0.039	0.019	22.971	0.019	0.019	0.000	0.000	0.000	0.000
76	A	175	LEU	0	0.002	0.000	24.478	0.017	0.017	0.000	0.000	0.000	0.000
77	A	176	GLN	0	0.003	-0.006	26.295	0.015	0.015	0.000	0.000	0.000	0.000
78	A	177	PHE	0	-0.010	-0.021	28.713	0.017	0.017	0.000	0.000	0.000	0.000
79	A	178	LEU	0	0.016	0.013	27.872	0.013	0.013	0.000	0.000	0.000	0.000
80	A	179	HIS	0	0.020	-0.001	28.967	0.018	0.018	0.000	0.000	0.000	0.000
81	A	180	MET	0	-0.075	-0.036	32.295	0.016	0.016	0.000	0.000	0.000	0.000
82	A	181	ALA	0	-0.058	-0.021	33.936	0.012	0.012	0.000	0.000	0.000	0.000
83	A	182	PHE	0	-0.028	-0.009	32.550	0.007	0.007	0.000	0.000	0.000	0.000
84	A	183	PRO	0	0.036	0.007	34.492	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	184	GLN	0	0.013	0.003	34.742	0.006	0.006	0.000	0.000	0.000	0.000
86	A	185	PHE	0	-0.016	-0.014	30.530	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	186	ALA	0	-0.016	0.000	31.524	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	187	GLU	-1	-0.923	-0.956	33.443	-0.150	-0.150	0.000	0.000	0.000	0.000
89	A	188	LYS	1	0.841	0.905	32.995	0.166	0.166	0.000	0.000	0.000	0.000
90	A	189	GLY	0	0.040	0.030	34.397	0.008	0.008	0.000	0.000	0.000	0.000
91	A	190	GLU	-1	-0.965	-0.986	36.121	-0.121	-0.121	0.000	0.000	0.000	0.000
92	A	191	GLN	0	-0.033	-0.018	34.120	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	192	GLY	0	-0.018	0.000	34.057	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	193	GLN	0	-0.015	-0.009	30.088	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	194	TYR	0	0.040	0.019	28.608	0.012	0.012	0.000	0.000	0.000	0.000
96	A	195	LEU	0	-0.009	0.013	29.759	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	196	GLN	0	-0.011	-0.049	25.173	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	197	GLN	0	-0.010	-0.003	28.708	0.023	0.023	0.000	0.000	0.000	0.000
99	A	198	ASP	-1	-0.754	-0.859	29.165	-0.249	-0.249	0.000	0.000	0.000	0.000
100	A	199	ALA	0	0.031	0.013	26.043	0.000	0.000	0.000	0.000	0.000	0.000
101	A	200	ASN	0	-0.023	-0.009	28.034	0.005	0.005	0.000	0.000	0.000	0.000
102	A	201	GLU	-1	-0.775	-0.868	30.406	-0.192	-0.192	0.000	0.000	0.000	0.000
103	A	202	CYS	0	-0.014	0.005	27.486	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	203	TRP	0	0.031	-0.002	24.456	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	204	ILE	0	-0.014	-0.003	29.079	0.005	0.005	0.000	0.000	0.000	0.000
106	A	205	GLN	0	-0.033	-0.025	32.242	0.011	0.011	0.000	0.000	0.000	0.000
107	A	206	MET	0	-0.023	-0.012	24.877	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	207	MET	0	0.008	0.004	29.112	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	208	ARG	1	0.929	0.971	31.366	0.187	0.187	0.000	0.000	0.000	0.000
110	A	209	VAL	0	-0.023	-0.017	31.735	0.012	0.012	0.000	0.000	0.000	0.000
111	A	210	LEU	0	0.003	-0.005	27.562	0.007	0.007	0.000	0.000	0.000	0.000
112	A	211	GLN	0	-0.027	-0.022	32.225	0.005	0.005	0.000	0.000	0.000	0.000
113	A	212	GLN	0	-0.089	-0.028	35.394	0.008	0.008	0.000	0.000	0.000	0.000
114	A	213	LYS	1	0.746	0.851	33.675	0.163	0.163	0.000	0.000	0.000	0.000
115	A	214	LEU	0	-0.031	-0.007	29.332	0.001	0.001	0.000	0.000	0.000	0.000
116	A	215	GLU	-1	-0.914	-0.959	33.866	-0.132	-0.132	0.000	0.000	0.000	0.000
117	A	216	ALA	0	-0.029	-0.014	35.356	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	217	ILE	0	-0.035	-0.018	32.215	0.000	0.000	0.000	0.000	0.000	0.000
119	A	218	GLU	-1	-0.960	-0.980	36.762	-0.104	-0.104	0.000	0.000	0.000	0.000
120	A	219	ASP	-1	-0.922	-0.973	38.935	-0.102	-0.102	0.000	0.000	0.000	0.000
121	A	220	ASP	-1	-1.038	-1.001	41.330	-0.072	-0.072	0.000	0.000	0.000	0.000
122	A	239	LYS	1	0.972	0.973	41.562	0.113	0.113	0.000	0.000	0.000	0.000
123	A	240	SER	0	-0.037	-0.029	36.745	0.004	0.004	0.000	0.000	0.000	0.000
124	A	241	LEU	0	0.032	0.026	30.305	0.000	0.000	0.000	0.000	0.000	0.000
125	A	242	ILE	0	-0.030	-0.015	30.851	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	243	ASP	-1	-0.804	-0.908	33.920	-0.163	-0.163	0.000	0.000	0.000	0.000
127	A	244	GLN	0	-0.009	0.022	35.596	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	245	PHE	0	0.064	0.024	30.959	0.000	0.000	0.000	0.000	0.000	0.000
129	A	246	PHE	0	-0.002	-0.022	27.619	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	247	GLY	0	-0.011	0.004	33.320	0.002	0.002	0.000	0.000	0.000	0.000
131	A	248	VAL	0	-0.046	-0.009	36.431	0.002	0.002	0.000	0.000	0.000	0.000
132	A	249	GLU	-1	-0.832	-0.899	38.802	-0.123	-0.123	0.000	0.000	0.000	0.000
133	A	250	PHE	0	-0.023	-0.025	40.088	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	251	GLU	-1	-0.855	-0.921	45.148	-0.085	-0.085	0.000	0.000	0.000	0.000
135	A	252	THR	0	-0.020	-0.011	48.031	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	253	THR	0	-0.019	-0.021	50.485	0.003	0.003	0.000	0.000	0.000	0.000
137	A	254	MET	0	0.012	0.020	53.718	0.000	0.000	0.000	0.000	0.000	0.000
138	A	255	LYS	1	0.825	0.903	55.643	0.064	0.064	0.000	0.000	0.000	0.000
139	A	256	CYS	0	-0.016	-0.011	58.118	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	257	THR	0	-0.016	-0.020	58.319	0.000	0.000	0.000	0.000	0.000	0.000
141	A	258	GLU	-1	-0.805	-0.885	60.370	-0.059	-0.059	0.000	0.000	0.000	0.000
142	A	259	SER	0	0.001	-0.008	63.969	0.000	0.000	0.000	0.000	0.000	0.000
143	A	260	GLU	-1	-0.857	-0.907	65.635	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	261	GLU	-1	-0.844	-0.894	64.323	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	262	GLU	-1	-0.731	-0.818	63.663	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	263	GLU	-1	-0.983	-0.985	62.496	-0.063	-0.063	0.000	0.000	0.000	0.000
147	A	264	VAL	0	-0.015	-0.022	57.373	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	265	THR	0	-0.012	-0.003	57.490	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	266	LYS	1	0.933	0.962	53.400	0.077	0.077	0.000	0.000	0.000	0.000
150	A	267	GLY	0	0.021	0.013	52.691	0.001	0.001	0.000	0.000	0.000	0.000
151	A	268	LYS	1	0.847	0.911	48.364	0.096	0.096	0.000	0.000	0.000	0.000
152	A	269	GLU	-1	-0.848	-0.901	45.708	-0.110	-0.110	0.000	0.000	0.000	0.000
153	A	270	ASN	0	0.031	0.001	42.141	0.000	0.000	0.000	0.000	0.000	0.000
154	A	271	GLN	0	-0.063	-0.035	38.552	0.006	0.006	0.000	0.000	0.000	0.000
155	A	272	LEU	0	0.020	0.024	34.426	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	273	GLN	0	-0.009	0.002	32.422	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	274	LEU	0	0.034	0.042	34.482	0.013	0.013	0.000	0.000	0.000	0.000
158	A	275	SER	0	0.005	-0.014	34.694	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	276	CYS	0	-0.018	0.018	34.593	0.010	0.010	0.000	0.000	0.000	0.000
160	A	277	PHE	0	0.012	0.011	36.454	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	278	ILE	0	0.043	0.003	33.728	0.000	0.000	0.000	0.000	0.000	0.000
162	A	279	ASN	0	-0.016	-0.029	37.997	0.007	0.007	0.000	0.000	0.000	0.000
163	A	280	GLN	0	-0.041	-0.022	40.692	0.006	0.006	0.000	0.000	0.000	0.000
164	A	281	GLU	-1	-0.866	-0.909	41.719	-0.102	-0.102	0.000	0.000	0.000	0.000
165	A	282	VAL	0	-0.079	-0.034	37.454	0.000	0.000	0.000	0.000	0.000	0.000
166	A	283	LYS	1	0.850	0.927	35.405	0.143	0.143	0.000	0.000	0.000	0.000
167	A	284	TYR	0	-0.014	-0.016	35.309	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	285	LEU	0	0.058	0.016	31.475	0.006	0.006	0.000	0.000	0.000	0.000
169	A	286	PHE	0	0.053	0.018	34.918	0.004	0.004	0.000	0.000	0.000	0.000
170	A	287	THR	0	-0.004	0.000	37.853	0.004	0.004	0.000	0.000	0.000	0.000
171	A	288	GLY	0	0.072	0.021	38.422	0.006	0.006	0.000	0.000	0.000	0.000
172	A	289	LEU	0	-0.033	-0.026	35.121	0.001	0.001	0.000	0.000	0.000	0.000
173	A	290	LYS	1	0.984	0.990	39.016	0.108	0.108	0.000	0.000	0.000	0.000
174	A	291	LEU	0	-0.021	-0.009	42.324	0.004	0.004	0.000	0.000	0.000	0.000
175	A	292	ARG	1	0.876	0.944	39.854	0.147	0.147	0.000	0.000	0.000	0.000
176	A	293	LEU	0	-0.007	0.004	41.580	0.000	0.000	0.000	0.000	0.000	0.000
177	A	294	GLN	0	-0.016	-0.018	44.737	0.005	0.005	0.000	0.000	0.000	0.000
178	A	295	GLU	-1	-0.845	-0.897	46.582	-0.112	-0.112	0.000	0.000	0.000	0.000
179	A	296	GLU	-1	-0.953	-0.963	48.948	-0.081	-0.081	0.000	0.000	0.000	0.000
180	A	297	ILE	0	-0.012	-0.017	51.046	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	298	THR	0	-0.016	-0.011	54.211	0.004	0.004	0.000	0.000	0.000	0.000
182	A	299	LYS	1	0.869	0.947	57.569	0.071	0.071	0.000	0.000	0.000	0.000
183	A	300	GLN	0	0.013	-0.001	59.650	0.001	0.001	0.000	0.000	0.000	0.000
184	A	301	SER	0	-0.026	-0.028	63.144	0.000	0.000	0.000	0.000	0.000	0.000
185	A	302	PRO	0	-0.038	-0.029	63.989	0.002	0.002	0.000	0.000	0.000	0.000
186	A	303	THR	0	-0.032	-0.018	67.131	0.002	0.002	0.000	0.000	0.000	0.000
187	A	304	LEU	0	-0.026	-0.026	66.401	0.002	0.002	0.000	0.000	0.000	0.000
188	A	305	GLN	0	-0.066	-0.026	68.917	0.000	0.000	0.000	0.000	0.000	0.000
189	A	306	ARG	1	0.768	0.852	65.312	0.058	0.058	0.000	0.000	0.000	0.000
190	A	307	ASN	0	-0.014	-0.014	61.947	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	308	ALA	0	0.031	0.025	62.294	0.002	0.002	0.000	0.000	0.000	0.000
192	A	309	LEU	0	0.033	0.024	56.664	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	310	TYR	0	-0.092	-0.086	56.795	0.002	0.002	0.000	0.000	0.000	0.000
194	A	311	ILE	0	0.021	0.011	52.350	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	312	LYS	1	0.763	0.871	47.208	0.112	0.112	0.000	0.000	0.000	0.000
196	A	313	SER	0	-0.003	0.011	49.654	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	314	SER	0	-0.008	-0.013	45.995	0.002	0.002	0.000	0.000	0.000	0.000
198	A	315	LYS	1	0.821	0.910	45.260	0.098	0.098	0.000	0.000	0.000	0.000
199	A	316	ILE	0	-0.004	-0.010	39.202	0.001	0.001	0.000	0.000	0.000	0.000
200	A	317	SER	0	0.000	0.001	43.434	0.006	0.006	0.000	0.000	0.000	0.000
201	A	318	ARG	1	0.757	0.861	37.375	0.152	0.152	0.000	0.000	0.000	0.000
202	A	319	LEU	0	0.036	0.013	36.709	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	320	PRO	0	-0.017	0.012	33.635	0.004	0.004	0.000	0.000	0.000	0.000
204	A	321	ALA	0	0.082	0.052	31.023	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	322	TYR	0	-0.084	-0.074	25.619	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	323	LEU	0	-0.018	0.006	30.043	0.005	0.005	0.000	0.000	0.000	0.000
207	A	324	THR	0	0.028	0.008	29.318	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	325	ILE	0	-0.032	-0.023	29.957	0.022	0.022	0.000	0.000	0.000	0.000
209	A	326	GLN	0	0.027	0.023	30.438	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	327	MET	0	-0.060	-0.028	29.874	0.020	0.020	0.000	0.000	0.000	0.000
211	A	328	VAL	0	0.008	-0.008	32.603	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	329	ARG	1	0.819	0.888	30.939	0.219	0.219	0.000	0.000	0.000	0.000
213	A	330	PHE	0	0.017	0.005	29.997	0.001	0.001	0.000	0.000	0.000	0.000
214	A	331	PHE	0	-0.036	-0.023	36.043	0.006	0.006	0.000	0.000	0.000	0.000
215	A	332	TYR	0	-0.021	-0.026	39.718	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	333	LYS	1	0.804	0.876	41.838	0.117	0.117	0.000	0.000	0.000	0.000
217	A	334	GLU	-1	-0.800	-0.885	44.576	-0.099	-0.099	0.000	0.000	0.000	0.000
218	A	335	LYS	1	0.919	0.961	47.265	0.100	0.100	0.000	0.000	0.000	0.000
219	A	336	GLU	-1	-0.847	-0.901	46.499	-0.100	-0.100	0.000	0.000	0.000	0.000
220	A	337	SER	0	-0.076	-0.048	43.379	0.000	0.000	0.000	0.000	0.000	0.000
221	A	338	VAL	0	0.042	0.037	41.573	0.001	0.001	0.000	0.000	0.000	0.000
222	A	339	ASN	0	0.012	-0.005	37.826	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	340	ALA	0	-0.013	0.013	37.103	0.003	0.003	0.000	0.000	0.000	0.000
224	A	341	LYS	1	0.881	0.942	28.122	0.250	0.250	0.000	0.000	0.000	0.000
225	A	342	VAL	0	-0.009	0.005	35.037	0.009	0.009	0.000	0.000	0.000	0.000
226	A	343	LEU	0	0.043	0.022	31.272	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	344	LYS	1	0.950	0.976	32.749	0.125	0.125	0.000	0.000	0.000	0.000
228	A	345	ASP	-1	-0.799	-0.885	31.364	-0.189	-0.189	0.000	0.000	0.000	0.000
229	A	346	VAL	0	-0.004	0.008	32.040	0.014	0.014	0.000	0.000	0.000	0.000
230	A	347	LYS	1	0.860	0.931	29.930	0.174	0.174	0.000	0.000	0.000	0.000
231	A	348	PHE	0	0.036	0.019	25.039	0.016	0.016	0.000	0.000	0.000	0.000
232	A	349	PRO	0	0.003	0.021	28.839	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	350	LEU	0	0.053	0.014	22.687	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	351	MET	0	0.008	0.031	26.419	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	352	LEU	0	-0.035	-0.022	29.068	0.012	0.012	0.000	0.000	0.000	0.000
236	A	353	ASP	-1	-0.743	-0.868	32.109	-0.128	-0.128	0.000	0.000	0.000	0.000
237	A	354	MET	0	0.023	0.011	35.340	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	355	TYR	0	0.034	0.033	37.947	0.005	0.005	0.000	0.000	0.000	0.000
239	A	356	GLU	-1	-0.885	-0.953	40.953	-0.093	-0.093	0.000	0.000	0.000	0.000
240	A	357	LEU	0	-0.086	-0.037	39.023	0.004	0.004	0.000	0.000	0.000	0.000
241	A	358	CYS	0	-0.009	0.020	41.065	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	359	THR	0	0.026	0.013	43.727	0.003	0.003	0.000	0.000	0.000	0.000
243	A	360	PRO	0	0.032	0.023	46.815	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	361	GLU	-1	-0.810	-0.906	48.612	-0.082	-0.082	0.000	0.000	0.000	0.000
245	A	362	LEU	0	-0.071	-0.016	41.716	0.000	0.000	0.000	0.000	0.000	0.000
246	A	363	GLN	0	-0.041	-0.044	44.215	0.001	0.001	0.000	0.000	0.000	0.000
247	A	364	GLU	-1	-0.905	-0.966	45.112	-0.074	-0.074	0.000	0.000	0.000	0.000
248	A	365	LYS	1	0.898	0.941	45.058	0.089	0.089	0.000	0.000	0.000	0.000
249	A	366	MET	0	0.001	0.033	39.682	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	367	VAL	0	-0.047	-0.021	41.503	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	368	SER	0	-0.078	-0.047	43.008	0.000	0.000	0.000	0.000	0.000	0.000
252	A	369	PHE	0	0.061	0.029	38.233	0.002	0.002	0.000	0.000	0.000	0.000
253	A	370	ARG	1	0.850	0.920	37.511	0.116	0.116	0.000	0.000	0.000	0.000
254	A	371	SER	0	-0.031	-0.030	38.355	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	372	LYS	1	0.930	0.975	40.750	0.070	0.070	0.000	0.000	0.000	0.000
256	A	373	PHE	0	0.029	0.029	35.457	0.003	0.003	0.000	0.000	0.000	0.000
257	A	374	LYS	1	0.867	0.916	35.500	0.087	0.087	0.000	0.000	0.000	0.000
258	A	375	ASP	-1	-0.896	-0.937	35.948	-0.081	-0.081	0.000	0.000	0.000	0.000
259	A	376	LEU	0	-0.078	-0.033	33.834	0.006	0.006	0.000	0.000	0.000	0.000
260	A	377	GLU	-1	-0.857	-0.905	33.572	-0.104	-0.104	0.000	0.000	0.000	0.000
261	A	378	ASP	-1	-1.012	-1.007	35.118	-0.051	-0.051	0.000	0.000	0.000	0.000
262	A	401	GLU	-1	-0.941	-0.987	27.386	-0.099	-0.099	0.000	0.000	0.000	0.000
263	A	402	PRO	0	-0.024	-0.032	28.984	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	403	PHE	0	0.026	0.027	27.303	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	404	SER	0	-0.039	-0.009	30.987	0.000	0.000	0.000	0.000	0.000	0.000
266	A	405	PHE	0	-0.040	-0.026	27.888	0.001	0.001	0.000	0.000	0.000	0.000
267	A	406	ALA	0	-0.012	-0.014	32.439	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	407	ASP	-1	-0.850	-0.935	35.550	-0.119	-0.119	0.000	0.000	0.000	0.000
269	A	408	ASP	-1	-0.898	-0.956	39.094	-0.107	-0.107	0.000	0.000	0.000	0.000
270	A	409	ILE	0	-0.068	-0.035	40.724	0.003	0.003	0.000	0.000	0.000	0.000
271	A	410	GLY	0	0.025	0.010	40.476	0.003	0.003	0.000	0.000	0.000	0.000
272	A	411	SER	0	-0.049	-0.007	34.977	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	412	ASN	0	-0.044	-0.026	35.947	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	413	ASN	0	-0.023	-0.020	32.725	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	414	CYS	0	0.047	0.051	35.984	0.003	0.003	0.000	0.000	0.000	0.000
276	A	415	GLY	0	0.017	-0.036	36.256	0.008	0.008	0.000	0.000	0.000	0.000
277	A	416	TYR	0	-0.058	-0.023	32.473	0.003	0.003	0.000	0.000	0.000	0.000
278	A	417	TYR	0	-0.037	-0.045	29.618	0.000	0.000	0.000	0.000	0.000	0.000
279	A	418	ASP	-1	-0.829	-0.916	23.742	-0.297	-0.297	0.000	0.000	0.000	0.000
280	A	419	LEU	0	-0.052	-0.022	23.657	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	420	GLN	0	-0.003	0.004	21.612	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	421	ALA	0	0.015	-0.002	20.200	-0.064	-0.064	0.000	0.000	0.000	0.000
283	A	422	VAL	0	-0.022	-0.007	20.813	0.053	0.053	0.000	0.000	0.000	0.000
284	A	423	LEU	0	0.040	0.035	21.305	-0.047	-0.047	0.000	0.000	0.000	0.000
285	A	424	THR	0	-0.025	-0.017	21.536	0.047	0.047	0.000	0.000	0.000	0.000
286	A	425	HIS	0	0.059	0.029	23.211	-0.015	-0.015	0.000	0.000	0.000	0.000
287	A	426	GLN	0	-0.007	0.003	23.275	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	427	GLY	0	0.051	0.008	25.917	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	428	ARG	1	0.941	0.957	29.094	0.160	0.160	0.000	0.000	0.000	0.000
290	A	429	SER	0	0.010	0.001	32.199	0.012	0.012	0.000	0.000	0.000	0.000
291	A	430	SER	0	0.039	0.014	30.972	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	431	SER	0	0.037	0.035	30.617	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	432	SER	0	-0.016	-0.018	30.596	0.006	0.006	0.000	0.000	0.000	0.000
294	A	433	GLY	0	-0.018	0.001	27.521	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	434	HIS	1	0.773	0.812	18.645	0.487	0.487	0.000	0.000	0.000	0.000
296	A	435	TYR	0	0.013	-0.043	22.770	0.014	0.014	0.000	0.000	0.000	0.000
297	A	436	VAL	0	-0.011	-0.008	16.901	-0.032	-0.032	0.000	0.000	0.000	0.000
298	A	437	SER	0	-0.001	0.005	17.666	0.029	0.029	0.000	0.000	0.000	0.000
299	A	438	TRP	0	0.017	-0.001	16.364	-0.104	-0.104	0.000	0.000	0.000	0.000
300	A	439	VAL	0	0.017	-0.008	15.720	0.089	0.089	0.000	0.000	0.000	0.000
301	A	440	LYS	1	0.846	0.933	15.378	0.301	0.301	0.000	0.000	0.000	0.000
302	A	441	ARG	1	0.750	0.850	8.064	1.444	1.444	0.000	0.000	0.000	0.000
303	A	442	LYS	1	0.942	0.984	13.770	0.410	0.410	0.000	0.000	0.000	0.000
304	A	443	GLN	0	-0.022	-0.023	15.834	0.012	0.012	0.000	0.000	0.000	0.000
305	A	444	ASP	-1	-0.850	-0.923	16.509	-0.338	-0.338	0.000	0.000	0.000	0.000
306	A	445	GLU	-1	-0.806	-0.900	9.825	-1.218	-1.218	0.000	0.000	0.000	0.000
307	A	446	TRP	0	-0.008	-0.012	13.919	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	447	ILE	0	-0.012	-0.001	9.355	-0.132	-0.132	0.000	0.000	0.000	0.000
309	A	448	LYS	1	0.837	0.933	11.852	0.853	0.853	0.000	0.000	0.000	0.000
310	A	449	PHE	0	0.060	0.007	11.579	-0.221	-0.221	0.000	0.000	0.000	0.000
311	A	450	ASP	-1	-0.799	-0.890	13.387	-0.470	-0.470	0.000	0.000	0.000	0.000
312	A	451	ASP	-1	-0.794	-0.884	14.578	-0.568	-0.568	0.000	0.000	0.000	0.000
313	A	452	ASP	-1	-0.802	-0.885	11.844	-0.891	-0.891	0.000	0.000	0.000	0.000
314	A	453	LYS	1	0.788	0.881	10.148	0.463	0.463	0.000	0.000	0.000	0.000
315	A	454	VAL	0	-0.019	-0.003	7.643	0.181	0.181	0.000	0.000	0.000	0.000
316	A	455	SER	0	-0.037	-0.019	7.830	-0.206	-0.206	0.000	0.000	0.000	0.000
317	A	456	ILE	0	0.014	0.006	7.394	-0.019	-0.019	0.000	0.000	0.000	0.000
318	A	457	VAL	0	-0.072	-0.022	10.249	0.151	0.151	0.000	0.000	0.000	0.000
319	A	458	THR	0	0.050	0.016	13.730	-0.015	-0.015	0.000	0.000	0.000	0.000
320	A	459	PRO	0	-0.009	-0.003	16.756	0.004	0.004	0.000	0.000	0.000	0.000
321	A	460	GLU	-1	-0.839	-0.936	20.323	-0.277	-0.277	0.000	0.000	0.000	0.000
322	A	461	ASP	-1	-0.848	-0.913	18.123	-0.393	-0.393	0.000	0.000	0.000	0.000
323	A	462	ILE	0	0.023	0.014	17.759	0.008	0.008	0.000	0.000	0.000	0.000
324	A	463	LEU	0	0.003	0.009	21.549	0.026	0.026	0.000	0.000	0.000	0.000
325	A	464	ARG	1	0.815	0.908	20.311	0.344	0.344	0.000	0.000	0.000	0.000
326	A	465	LEU	0	0.002	0.016	20.477	0.013	0.013	0.000	0.000	0.000	0.000
327	A	466	SER	0	0.004	-0.008	24.819	0.011	0.011	0.000	0.000	0.000	0.000
328	A	467	GLY	0	-0.010	0.003	28.157	0.014	0.014	0.000	0.000	0.000	0.000
329	A	468	GLY	0	-0.047	-0.031	29.696	0.001	0.001	0.000	0.000	0.000	0.000
330	A	469	GLY	0	-0.009	-0.008	30.004	0.015	0.015	0.000	0.000	0.000	0.000
331	A	470	ASP	-1	-0.945	-0.969	28.979	-0.223	-0.223	0.000	0.000	0.000	0.000
332	A	471	TRP	0	0.001	0.014	19.290	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	472	HIS	0	-0.011	-0.007	20.639	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	473	ILE	0	-0.046	-0.022	23.843	0.012	0.012	0.000	0.000	0.000	0.000
335	A	474	ALA	0	0.019	0.010	25.485	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	475	TYR	0	-0.112	-0.086	26.386	0.027	0.027	0.000	0.000	0.000	0.000
337	A	476	VAL	0	-0.009	-0.009	26.587	0.021	0.021	0.000	0.000	0.000	0.000
338	A	477	LEU	0	-0.007	0.014	25.717	-0.031	-0.031	0.000	0.000	0.000	0.000
339	A	478	LEU	0	0.001	0.001	23.685	0.019	0.019	0.000	0.000	0.000	0.000
340	A	479	TYR	0	-0.010	-0.033	25.134	-0.022	-0.022	0.000	0.000	0.000	0.000
341	A	480	GLY	0	0.050	0.020	26.330	0.004	0.004	0.000	0.000	0.000	0.000
342	A	481	PRO	0	0.054	0.039	26.823	0.011	0.011	0.000	0.000	0.000	0.000
343	A	482	ARG	1	0.853	0.929	27.266	0.133	0.133	0.000	0.000	0.000	0.000

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