FMO DATABASE

FMODB ID: YV642

Calculation Name: 2P0Y-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2P0Y

Chain ID: A

ChEMBL ID:
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UniProt ID: F9UM03

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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3544442.847745
FMO2-HF: Nuclear repulsion	3440309.073038
FMO2-HF: Total energy	-104133.774707
FMO2-MP2: Total energy	-104436.336808

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:10:ARG)

Summations of interaction energy for fragment #1(A:10:ARG)

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.
-277.518	-278.088	37.6	-16.709	-20.32	-0.164

Interaction energy analysis for fragmet #1(A:10:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.900

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	12	LYS	1	0.873	0.913	3.240	28.854	31.162	0.043	-1.124	-1.228	0.000
4	A	13	ILE	0	0.010	0.007	5.737	5.761	5.761	0.000	0.000	0.000	0.000
5	A	14	VAL	0	0.007	0.011	8.419	-1.066	-1.066	0.000	0.000	0.000	0.000
6	A	15	VAL	0	-0.029	-0.011	10.984	1.742	1.742	0.000	0.000	0.000	0.000
7	A	16	ILE	0	0.032	0.007	13.662	0.554	0.554	0.000	0.000	0.000	0.000
8	A	17	GLY	0	0.050	0.029	17.263	0.724	0.724	0.000	0.000	0.000	0.000
9	A	18	GLY	0	-0.014	-0.014	19.387	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	19	GLY	0	0.015	0.005	21.113	0.118	0.118	0.000	0.000	0.000	0.000
11	A	20	THR	0	-0.012	-0.019	21.491	-0.562	-0.562	0.000	0.000	0.000	0.000
12	A	21	GLY	0	0.045	0.021	20.876	-0.231	-0.231	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.024	0.005	15.307	-0.600	-0.600	0.000	0.000	0.000	0.000
14	A	23	PRO	0	0.000	-0.010	15.686	-1.100	-1.100	0.000	0.000	0.000	0.000
15	A	24	VAL	0	-0.025	0.005	15.806	-0.587	-0.587	0.000	0.000	0.000	0.000
16	A	25	VAL	0	0.047	0.011	13.643	-0.658	-0.658	0.000	0.000	0.000	0.000
17	A	26	LEU	0	0.012	0.019	10.780	-1.420	-1.420	0.000	0.000	0.000	0.000
18	A	27	ASN	0	0.015	0.009	10.639	-2.786	-2.786	0.000	0.000	0.000	0.000
19	A	28	GLY	0	-0.006	-0.008	11.882	-0.223	-0.223	0.000	0.000	0.000	0.000
20	A	29	LEU	0	0.008	-0.017	7.526	-0.435	-0.435	0.000	0.000	0.000	0.000
21	A	30	ARG	1	0.894	0.951	6.644	21.151	21.151	0.000	0.000	0.000	0.000
22	A	31	LYS	1	0.785	0.883	6.749	18.067	18.067	0.000	0.000	0.000	0.000
23	A	32	GLN	0	-0.031	-0.005	7.229	0.356	0.356	0.000	0.000	0.000	0.000
24	A	33	ALA	0	0.023	0.014	3.523	-4.598	-4.053	0.011	-0.104	-0.452	0.000
25	A	34	VAL	0	-0.012	-0.023	2.790	-5.531	-1.513	1.075	-1.996	-3.095	-0.018
26	A	35	ASP	-1	-0.835	-0.893	1.825	-147.702	-151.895	28.079	-11.554	-12.332	-0.142
27	A	36	ILE	0	-0.001	0.006	3.426	12.304	12.279	0.088	0.279	-0.342	0.000
28	A	37	THR	0	0.010	0.000	6.412	0.767	0.767	0.000	0.000	0.000	0.000
29	A	38	ALA	0	-0.021	0.004	9.428	1.671	1.671	0.000	0.000	0.000	0.000
30	A	39	VAL	0	0.010	0.011	12.825	0.435	0.435	0.000	0.000	0.000	0.000
31	A	40	VAL	0	-0.020	-0.019	15.936	1.088	1.088	0.000	0.000	0.000	0.000
32	A	41	THR	0	-0.024	-0.020	18.356	0.590	0.590	0.000	0.000	0.000	0.000
33	A	64	ILE	0	0.045	0.014	17.472	0.287	0.287	0.000	0.000	0.000	0.000
34	A	65	ARG	1	0.913	0.947	18.091	12.253	12.253	0.000	0.000	0.000	0.000
35	A	66	ASN	0	0.015	-0.005	18.459	-0.385	-0.385	0.000	0.000	0.000	0.000
36	A	67	VAL	0	-0.004	0.009	13.919	-0.622	-0.622	0.000	0.000	0.000	0.000
37	A	68	MET	0	0.017	0.032	13.723	-1.754	-1.754	0.000	0.000	0.000	0.000
38	A	69	VAL	0	0.038	0.000	14.188	-1.009	-1.009	0.000	0.000	0.000	0.000
39	A	70	ALA	0	-0.064	-0.030	13.532	-0.474	-0.474	0.000	0.000	0.000	0.000
40	A	71	LEU	0	0.011	0.001	8.509	-0.692	-0.692	0.000	0.000	0.000	0.000
41	A	72	SER	0	-0.001	0.007	9.867	-1.520	-1.520	0.000	0.000	0.000	0.000
42	A	73	SER	0	-0.011	-0.013	9.835	0.839	0.839	0.000	0.000	0.000	0.000
43	A	74	TRP	0	-0.071	-0.030	11.939	1.530	1.530	0.000	0.000	0.000	0.000
44	A	75	PRO	0	-0.007	-0.019	15.705	-0.095	-0.095	0.000	0.000	0.000	0.000
45	A	76	ASP	-1	-0.844	-0.919	17.298	-16.718	-16.718	0.000	0.000	0.000	0.000
46	A	77	LEU	0	0.006	0.021	19.862	0.401	0.401	0.000	0.000	0.000	0.000
47	A	78	TYR	0	0.007	-0.021	19.492	0.588	0.588	0.000	0.000	0.000	0.000
48	A	79	LYS	1	0.847	0.931	13.542	20.304	20.304	0.000	0.000	0.000	0.000
49	A	80	ASP	-1	-0.940	-0.966	20.167	-12.336	-12.336	0.000	0.000	0.000	0.000
50	A	81	ILE	0	-0.036	-0.007	23.690	0.392	0.392	0.000	0.000	0.000	0.000
51	A	82	PHE	0	-0.074	-0.025	20.363	0.237	0.237	0.000	0.000	0.000	0.000
52	A	83	GLN	0	-0.013	-0.009	21.306	0.174	0.174	0.000	0.000	0.000	0.000
53	A	99	GLY	0	0.032	0.013	26.691	0.185	0.185	0.000	0.000	0.000	0.000
54	A	100	ASN	0	0.013	-0.013	25.205	-0.806	-0.806	0.000	0.000	0.000	0.000
55	A	101	LEU	0	-0.063	-0.019	26.592	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	102	ILE	0	0.054	0.043	23.162	0.181	0.181	0.000	0.000	0.000	0.000
57	A	112	GLY	0	0.060	0.026	24.870	0.298	0.298	0.000	0.000	0.000	0.000
58	A	113	VAL	0	-0.100	-0.071	20.952	-0.674	-0.674	0.000	0.000	0.000	0.000
59	A	114	PHE	0	0.006	-0.013	17.111	-0.628	-0.628	0.000	0.000	0.000	0.000
60	A	115	ASP	-1	-0.850	-0.916	18.752	-14.386	-14.386	0.000	0.000	0.000	0.000
61	A	116	ALA	0	0.058	0.023	19.499	-0.537	-0.537	0.000	0.000	0.000	0.000
62	A	117	VAL	0	0.000	0.031	15.781	-0.497	-0.497	0.000	0.000	0.000	0.000
63	A	118	GLN	0	0.003	0.021	12.007	-0.926	-0.926	0.000	0.000	0.000	0.000
64	A	119	GLU	-1	-0.933	-0.969	15.413	-16.271	-16.271	0.000	0.000	0.000	0.000
65	A	120	LEU	0	-0.029	-0.043	16.745	-0.446	-0.446	0.000	0.000	0.000	0.000
66	A	121	SER	0	-0.052	-0.064	11.942	-0.456	-0.456	0.000	0.000	0.000	0.000
67	A	122	ASN	0	0.013	-0.001	12.487	-2.116	-2.116	0.000	0.000	0.000	0.000
68	A	123	MET	0	-0.031	0.006	13.566	0.452	0.452	0.000	0.000	0.000	0.000
69	A	124	MET	0	-0.085	-0.042	14.688	0.427	0.427	0.000	0.000	0.000	0.000
70	A	125	GLN	0	-0.005	-0.005	11.781	0.147	0.147	0.000	0.000	0.000	0.000
71	A	126	VAL	0	0.021	0.013	8.952	-0.166	-0.166	0.000	0.000	0.000	0.000
72	A	127	ASP	-1	-0.928	-0.940	4.553	-37.296	-37.225	-0.001	-0.002	-0.068	0.000
73	A	128	GLY	0	0.014	0.005	5.305	-4.858	-4.858	0.000	0.000	0.000	0.000
74	A	129	HIS	0	-0.080	-0.038	5.980	3.769	3.769	0.000	0.000	0.000	0.000
75	A	130	VAL	0	0.017	0.003	9.315	0.126	0.126	0.000	0.000	0.000	0.000
76	A	131	TYR	0	0.054	0.030	11.980	1.501	1.501	0.000	0.000	0.000	0.000
77	A	132	PRO	0	0.034	0.003	15.099	0.313	0.313	0.000	0.000	0.000	0.000
78	A	133	ALA	0	-0.024	-0.002	18.801	0.311	0.311	0.000	0.000	0.000	0.000
79	A	134	ALA	0	-0.016	0.012	21.847	0.224	0.224	0.000	0.000	0.000	0.000
80	A	135	ASN	0	-0.028	-0.026	23.751	0.102	0.102	0.000	0.000	0.000	0.000
81	A	136	GLU	-1	-0.886	-0.923	26.048	-11.064	-11.064	0.000	0.000	0.000	0.000
82	A	137	ALA	0	0.000	-0.015	27.043	-0.136	-0.136	0.000	0.000	0.000	0.000
83	A	138	LEU	0	0.039	0.022	25.185	-0.162	-0.162	0.000	0.000	0.000	0.000
84	A	139	THR	0	-0.080	-0.033	29.307	0.061	0.061	0.000	0.000	0.000	0.000
85	A	140	LEU	0	0.068	0.031	29.826	0.064	0.064	0.000	0.000	0.000	0.000
86	A	141	HIS	1	0.795	0.903	32.170	9.565	9.565	0.000	0.000	0.000	0.000
87	A	142	GLY	0	0.085	0.022	34.069	-0.299	-0.299	0.000	0.000	0.000	0.000
88	A	143	LYS	1	0.773	0.880	36.423	8.066	8.066	0.000	0.000	0.000	0.000
89	A	144	PHE	0	0.039	0.040	38.874	-0.112	-0.112	0.000	0.000	0.000	0.000
90	A	145	SER	0	-0.008	0.015	40.607	0.023	0.023	0.000	0.000	0.000	0.000
91	A	146	ASP	-1	-0.924	-1.004	42.798	-7.222	-7.222	0.000	0.000	0.000	0.000
92	A	147	GLY	0	0.062	0.072	44.920	0.090	0.090	0.000	0.000	0.000	0.000
93	A	148	THR	0	-0.026	-0.029	40.757	-0.148	-0.148	0.000	0.000	0.000	0.000
94	A	160	HIS	0	0.078	0.040	40.007	0.029	0.029	0.000	0.000	0.000	0.000
95	A	161	LYS	1	0.875	0.919	41.270	7.239	7.239	0.000	0.000	0.000	0.000
96	A	162	SER	0	0.048	0.019	38.814	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	163	LEU	0	-0.054	-0.016	33.886	0.041	0.041	0.000	0.000	0.000	0.000
98	A	164	GLU	-1	-0.767	-0.865	36.164	-8.754	-8.754	0.000	0.000	0.000	0.000
99	A	165	ARG	1	0.955	0.978	33.652	9.344	9.344	0.000	0.000	0.000	0.000
100	A	166	VAL	0	-0.030	0.016	30.434	0.335	0.335	0.000	0.000	0.000	0.000
101	A	167	TRP	0	-0.055	-0.040	30.900	-0.141	-0.141	0.000	0.000	0.000	0.000
102	A	168	VAL	0	0.040	0.039	27.699	0.293	0.293	0.000	0.000	0.000	0.000
103	A	169	THR	0	-0.043	-0.018	30.475	0.075	0.075	0.000	0.000	0.000	0.000
104	A	170	ASP	-1	-0.804	-0.901	31.305	-9.844	-9.844	0.000	0.000	0.000	0.000
105	A	171	LYS	1	0.958	0.969	32.669	8.307	8.307	0.000	0.000	0.000	0.000
106	A	172	ASN	0	-0.068	-0.039	36.084	0.191	0.191	0.000	0.000	0.000	0.000
107	A	173	GLY	0	0.010	0.017	35.522	0.164	0.164	0.000	0.000	0.000	0.000
108	A	174	LYS	1	0.780	0.880	29.448	10.571	10.571	0.000	0.000	0.000	0.000
109	A	175	GLU	-1	-0.763	-0.869	29.646	-10.940	-10.940	0.000	0.000	0.000	0.000
110	A	176	PRO	0	0.007	0.023	27.878	0.141	0.141	0.000	0.000	0.000	0.000
111	A	177	GLN	0	-0.045	-0.041	24.155	0.214	0.214	0.000	0.000	0.000	0.000
112	A	178	ALA	0	0.013	0.021	21.516	-0.186	-0.186	0.000	0.000	0.000	0.000
113	A	179	VAL	0	0.032	0.007	19.132	0.292	0.292	0.000	0.000	0.000	0.000
114	A	180	GLN	0	-0.024	-0.021	18.199	0.077	0.077	0.000	0.000	0.000	0.000
115	A	181	PRO	0	0.057	0.020	15.178	-0.383	-0.383	0.000	0.000	0.000	0.000
116	A	182	VAL	0	-0.010	-0.001	14.398	-1.397	-1.397	0.000	0.000	0.000	0.000
117	A	183	ILE	0	-0.018	-0.008	14.967	-1.075	-1.075	0.000	0.000	0.000	0.000
118	A	184	ASP	-1	-0.809	-0.885	14.013	-19.208	-19.208	0.000	0.000	0.000	0.000
119	A	185	ALA	0	-0.038	-0.019	10.976	-1.317	-1.317	0.000	0.000	0.000	0.000
120	A	186	ILE	0	-0.049	-0.042	11.913	-1.036	-1.036	0.000	0.000	0.000	0.000
121	A	187	MET	0	0.013	0.023	13.873	-0.083	-0.083	0.000	0.000	0.000	0.000
122	A	188	ALA	0	-0.006	0.013	10.111	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	189	ALA	0	-0.049	-0.010	9.027	-3.123	-3.123	0.000	0.000	0.000	0.000
124	A	190	ASP	-1	-0.767	-0.868	6.331	-35.971	-35.971	0.000	0.000	0.000	0.000
125	A	191	GLN	0	-0.014	-0.019	9.097	1.963	1.963	0.000	0.000	0.000	0.000
126	A	192	ILE	0	0.002	0.018	11.044	-1.547	-1.547	0.000	0.000	0.000	0.000
127	A	193	VAL	0	-0.014	-0.023	12.760	1.423	1.423	0.000	0.000	0.000	0.000
128	A	194	LEU	0	0.006	0.000	15.327	0.180	0.180	0.000	0.000	0.000	0.000
129	A	195	GLY	0	-0.014	-0.040	18.778	0.727	0.727	0.000	0.000	0.000	0.000
130	A	196	PRO	0	0.015	-0.001	17.891	-0.764	-0.764	0.000	0.000	0.000	0.000
131	A	197	GLY	0	0.031	0.036	20.871	-0.391	-0.391	0.000	0.000	0.000	0.000
132	A	198	SER	0	-0.011	0.003	23.593	0.030	0.030	0.000	0.000	0.000	0.000
133	A	199	LEU	0	0.045	0.027	25.835	-0.354	-0.354	0.000	0.000	0.000	0.000
134	A	200	PHE	0	0.006	-0.009	27.329	-0.293	-0.293	0.000	0.000	0.000	0.000
135	A	201	THR	0	0.009	-0.013	28.059	0.029	0.029	0.000	0.000	0.000	0.000
136	A	202	SER	0	-0.068	-0.021	22.390	-0.218	-0.218	0.000	0.000	0.000	0.000
137	A	203	ILE	0	0.057	0.027	21.705	-0.231	-0.231	0.000	0.000	0.000	0.000
138	A	204	LEU	0	0.056	0.021	23.379	-0.265	-0.265	0.000	0.000	0.000	0.000
139	A	205	PRO	0	-0.096	-0.052	25.796	-0.091	-0.091	0.000	0.000	0.000	0.000
140	A	206	ASN	0	0.090	0.033	20.264	0.270	0.270	0.000	0.000	0.000	0.000
141	A	207	LEU	0	0.013	0.018	20.639	-0.222	-0.222	0.000	0.000	0.000	0.000
142	A	208	THR	0	-0.047	-0.036	23.721	0.402	0.402	0.000	0.000	0.000	0.000
143	A	209	ILE	0	-0.035	-0.009	23.771	0.587	0.587	0.000	0.000	0.000	0.000
144	A	210	GLY	0	0.046	0.002	25.103	-0.513	-0.513	0.000	0.000	0.000	0.000
145	A	211	ASN	0	-0.034	-0.015	24.074	0.111	0.111	0.000	0.000	0.000	0.000
146	A	212	ILE	0	0.021	0.014	18.261	-0.451	-0.451	0.000	0.000	0.000	0.000
147	A	213	GLY	0	-0.008	-0.001	21.103	-0.575	-0.575	0.000	0.000	0.000	0.000
148	A	214	ARG	1	0.893	0.932	23.578	11.823	11.823	0.000	0.000	0.000	0.000
149	A	215	ALA	0	0.074	0.040	18.333	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	216	VAL	0	-0.009	-0.025	18.196	-0.476	-0.476	0.000	0.000	0.000	0.000
151	A	217	CYS	0	-0.080	-0.031	19.385	0.095	0.095	0.000	0.000	0.000	0.000
152	A	218	GLU	-1	-0.957	-0.963	20.736	-12.995	-12.995	0.000	0.000	0.000	0.000
153	A	219	SER	0	-0.029	-0.028	15.254	0.014	0.014	0.000	0.000	0.000	0.000
154	A	220	ASP	-1	-0.934	-0.937	13.510	-16.772	-16.772	0.000	0.000	0.000	0.000
155	A	221	ALA	0	-0.034	-0.025	12.091	-0.740	-0.740	0.000	0.000	0.000	0.000
156	A	222	GLU	-1	-0.851	-0.915	12.610	-16.538	-16.538	0.000	0.000	0.000	0.000
157	A	223	VAL	0	-0.026	-0.024	14.437	-1.015	-1.015	0.000	0.000	0.000	0.000
158	A	224	VAL	0	-0.025	-0.019	14.819	0.989	0.989	0.000	0.000	0.000	0.000
159	A	225	TYR	0	0.027	0.004	17.685	0.054	0.054	0.000	0.000	0.000	0.000
160	A	226	ILE	0	0.022	0.018	16.647	0.480	0.480	0.000	0.000	0.000	0.000
161	A	227	CYS	0	-0.055	0.001	21.139	0.476	0.476	0.000	0.000	0.000	0.000
162	A	228	ASN	0	-0.026	-0.029	24.802	-0.083	-0.083	0.000	0.000	0.000	0.000
163	A	229	ILE	0	0.065	0.034	25.205	0.226	0.226	0.000	0.000	0.000	0.000
164	A	230	MET	0	-0.015	-0.007	28.159	0.351	0.351	0.000	0.000	0.000	0.000
165	A	231	THR	0	-0.019	-0.001	30.395	-0.285	-0.285	0.000	0.000	0.000	0.000
166	A	232	GLN	0	-0.122	-0.081	32.430	0.111	0.111	0.000	0.000	0.000	0.000
167	A	233	LYS	1	0.831	0.906	35.051	8.153	8.153	0.000	0.000	0.000	0.000
168	A	234	GLY	0	0.056	0.029	36.980	0.065	0.065	0.000	0.000	0.000	0.000
169	A	235	GLU	-1	-0.916	-0.950	31.506	-10.352	-10.352	0.000	0.000	0.000	0.000
170	A	236	THR	0	0.009	-0.009	31.344	-0.143	-0.143	0.000	0.000	0.000	0.000
171	A	237	ASP	-1	-0.797	-0.899	34.502	-8.629	-8.629	0.000	0.000	0.000	0.000
172	A	238	ASN	0	-0.022	-0.021	37.391	0.210	0.210	0.000	0.000	0.000	0.000
173	A	239	PHE	0	0.012	0.026	32.502	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	240	SER	0	0.051	-0.007	33.185	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	241	ASP	-1	-0.691	-0.834	27.922	-10.592	-10.592	0.000	0.000	0.000	0.000
176	A	242	ALA	0	0.005	0.000	29.156	-0.270	-0.270	0.000	0.000	0.000	0.000
177	A	243	ASP	-1	-0.828	-0.882	30.792	-9.285	-9.285	0.000	0.000	0.000	0.000
178	A	244	HIS	1	0.822	0.900	27.963	10.792	10.792	0.000	0.000	0.000	0.000
179	A	245	VAL	0	0.069	0.034	25.394	-0.139	-0.139	0.000	0.000	0.000	0.000
180	A	246	ARG	1	0.915	0.961	27.738	9.211	9.211	0.000	0.000	0.000	0.000
181	A	247	VAL	0	-0.039	-0.026	30.630	0.084	0.084	0.000	0.000	0.000	0.000
182	A	248	LEU	0	-0.007	0.010	24.316	0.008	0.008	0.000	0.000	0.000	0.000
183	A	249	ASN	0	0.060	0.037	26.224	-0.299	-0.299	0.000	0.000	0.000	0.000
184	A	250	ARG	1	0.847	0.915	28.264	9.316	9.316	0.000	0.000	0.000	0.000
185	A	251	HIS	0	-0.117	-0.082	28.799	0.412	0.412	0.000	0.000	0.000	0.000
186	A	252	LEU	0	-0.078	-0.016	24.384	-0.163	-0.163	0.000	0.000	0.000	0.000
187	A	253	GLY	0	0.016	-0.020	27.458	0.340	0.340	0.000	0.000	0.000	0.000
188	A	254	GLN	0	-0.072	-0.043	26.772	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	255	ASN	0	-0.039	-0.023	20.582	0.488	0.488	0.000	0.000	0.000	0.000
190	A	256	PHE	0	0.036	0.028	22.384	-0.470	-0.470	0.000	0.000	0.000	0.000
191	A	257	ILE	0	0.016	-0.009	21.165	-0.534	-0.534	0.000	0.000	0.000	0.000
192	A	258	ASN	0	0.021	0.039	17.945	-0.074	-0.074	0.000	0.000	0.000	0.000
193	A	259	THR	0	0.009	-0.008	17.203	1.052	1.052	0.000	0.000	0.000	0.000
194	A	260	VAL	0	-0.028	-0.009	19.957	-0.292	-0.292	0.000	0.000	0.000	0.000
195	A	261	LEU	0	-0.014	-0.014	17.197	0.183	0.183	0.000	0.000	0.000	0.000
196	A	262	VAL	0	-0.035	-0.018	21.541	0.160	0.160	0.000	0.000	0.000	0.000
197	A	263	ASN	0	0.046	0.009	25.179	-0.275	-0.275	0.000	0.000	0.000	0.000
198	A	264	THR	0	0.004	0.001	26.576	0.476	0.476	0.000	0.000	0.000	0.000
199	A	265	GLU	-1	-0.874	-0.917	28.648	-9.552	-9.552	0.000	0.000	0.000	0.000
200	A	266	LYS	1	0.863	0.920	30.447	9.227	9.227	0.000	0.000	0.000	0.000
201	A	267	VAL	0	0.022	0.010	31.148	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	268	PRO	0	-0.011	-0.023	33.785	0.185	0.185	0.000	0.000	0.000	0.000
203	A	269	GLU	-1	-0.868	-0.932	37.311	-7.358	-7.358	0.000	0.000	0.000	0.000
204	A	270	ASP	-1	-0.822	-0.911	39.876	-7.515	-7.515	0.000	0.000	0.000	0.000
205	A	271	TYR	0	-0.120	-0.063	32.115	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	272	MET	0	-0.036	-0.043	35.338	-0.185	-0.185	0.000	0.000	0.000	0.000
207	A	273	ASP	-1	-0.955	-0.960	37.575	-7.367	-7.367	0.000	0.000	0.000	0.000
208	A	274	PHE	0	-0.083	-0.045	37.947	0.017	0.017	0.000	0.000	0.000	0.000
209	A	275	HIS	0	-0.076	-0.047	34.804	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	276	LYS	1	0.834	0.914	30.253	10.245	10.245	0.000	0.000	0.000	0.000
211	A	277	PHE	0	0.039	0.039	36.788	-0.108	-0.108	0.000	0.000	0.000	0.000
212	A	278	ASN	0	0.007	-0.027	37.980	0.078	0.078	0.000	0.000	0.000	0.000
213	A	279	GLU	-1	-0.800	-0.893	40.066	-7.732	-7.732	0.000	0.000	0.000	0.000
214	A	280	VAL	0	-0.046	-0.014	39.501	0.145	0.145	0.000	0.000	0.000	0.000
215	A	281	SER	0	-0.055	-0.007	35.597	-0.248	-0.248	0.000	0.000	0.000	0.000
216	A	282	LYS	1	0.934	0.955	35.769	8.201	8.201	0.000	0.000	0.000	0.000
217	A	283	GLN	0	0.055	0.025	31.361	-0.076	-0.076	0.000	0.000	0.000	0.000
218	A	284	VAL	0	-0.104	-0.032	29.716	0.260	0.260	0.000	0.000	0.000	0.000
219	A	285	SER	0	0.011	0.009	32.615	0.091	0.091	0.000	0.000	0.000	0.000
220	A	286	HIS	0	-0.084	-0.074	29.110	-0.212	-0.212	0.000	0.000	0.000	0.000
221	A	287	ASP	-1	-0.875	-0.946	32.110	-8.698	-8.698	0.000	0.000	0.000	0.000
222	A	288	PHE	0	0.029	0.006	27.692	-0.220	-0.220	0.000	0.000	0.000	0.000
223	A	289	ARG	1	0.931	0.942	30.509	8.063	8.063	0.000	0.000	0.000	0.000
224	A	290	GLY	0	0.053	0.048	31.796	-0.146	-0.146	0.000	0.000	0.000	0.000
225	A	291	LEU	0	-0.010	0.000	26.555	-0.218	-0.218	0.000	0.000	0.000	0.000
226	A	292	ARG	1	0.903	0.955	25.679	10.514	10.514	0.000	0.000	0.000	0.000
227	A	293	GLU	-1	-0.927	-0.966	28.619	-8.787	-8.787	0.000	0.000	0.000	0.000
228	A	294	GLN	0	-0.070	-0.055	28.211	0.050	0.050	0.000	0.000	0.000	0.000
229	A	295	ASN	0	-0.061	-0.021	23.826	-0.157	-0.157	0.000	0.000	0.000	0.000
230	A	296	CYS	0	0.046	0.052	23.366	-0.632	-0.632	0.000	0.000	0.000	0.000
231	A	297	ARG	1	0.923	0.969	16.234	15.436	15.436	0.000	0.000	0.000	0.000
232	A	298	VAL	0	-0.008	-0.029	22.738	-0.152	-0.152	0.000	0.000	0.000	0.000
233	A	299	ILE	0	0.007	0.021	17.970	0.259	0.259	0.000	0.000	0.000	0.000
234	A	300	SER	0	-0.008	-0.005	22.156	-0.132	-0.132	0.000	0.000	0.000	0.000
235	A	301	SER	0	0.049	0.018	22.341	0.193	0.193	0.000	0.000	0.000	0.000
236	A	302	ASN	0	-0.036	-0.016	24.343	0.128	0.128	0.000	0.000	0.000	0.000
237	A	303	PHE	0	0.006	-0.013	19.711	-0.461	-0.461	0.000	0.000	0.000	0.000
238	A	304	LEU	0	0.013	0.033	23.774	-0.355	-0.355	0.000	0.000	0.000	0.000
239	A	305	LYS	1	0.881	0.949	21.080	14.150	14.150	0.000	0.000	0.000	0.000
240	A	306	LEU	0	0.025	-0.007	26.221	0.129	0.129	0.000	0.000	0.000	0.000
241	A	307	ARG	1	0.931	0.963	28.420	9.384	9.384	0.000	0.000	0.000	0.000
242	A	308	ASP	-1	-0.823	-0.880	27.374	-10.914	-10.914	0.000	0.000	0.000	0.000
243	A	309	ASN	0	0.057	0.033	30.958	0.029	0.029	0.000	0.000	0.000	0.000
244	A	310	GLY	0	-0.040	-0.017	27.958	0.097	0.097	0.000	0.000	0.000	0.000
245	A	311	ALA	0	-0.039	-0.014	27.833	0.028	0.028	0.000	0.000	0.000	0.000
246	A	312	PHE	0	0.030	0.006	22.678	0.123	0.123	0.000	0.000	0.000	0.000
247	A	313	HIS	0	0.000	-0.038	20.814	-0.061	-0.061	0.000	0.000	0.000	0.000
248	A	314	ASP	-1	-0.830	-0.899	19.980	-15.009	-15.009	0.000	0.000	0.000	0.000
249	A	315	GLY	0	0.029	-0.002	17.327	-0.049	-0.049	0.000	0.000	0.000	0.000
250	A	316	ASP	-1	-0.801	-0.879	15.118	-20.335	-20.335	0.000	0.000	0.000	0.000
251	A	317	GLN	0	-0.020	-0.020	16.331	-0.631	-0.631	0.000	0.000	0.000	0.000
252	A	318	VAL	0	-0.057	-0.030	16.540	0.024	0.024	0.000	0.000	0.000	0.000
253	A	319	VAL	0	-0.006	-0.010	11.283	-0.263	-0.263	0.000	0.000	0.000	0.000
254	A	320	ALA	0	0.026	0.028	12.504	-1.426	-1.426	0.000	0.000	0.000	0.000
255	A	321	GLU	-1	-0.873	-0.938	13.406	-16.257	-16.257	0.000	0.000	0.000	0.000
256	A	322	LEU	0	-0.041	-0.004	12.109	-0.143	-0.143	0.000	0.000	0.000	0.000
257	A	323	MET	0	0.006	-0.009	7.889	-2.714	-2.714	0.000	0.000	0.000	0.000
258	A	324	ASN	0	-0.064	-0.030	9.390	-0.465	-0.465	0.000	0.000	0.000	0.000
259	A	325	LEU	0	-0.025	-0.026	11.652	0.605	0.605	0.000	0.000	0.000	0.000
260	A	326	VAL	0	-0.026	-0.005	6.704	0.425	0.425	0.000	0.000	0.000	0.000
261	A	327	GLY	0	0.030	0.027	6.873	-1.819	-1.819	0.000	0.000	0.000	0.000
262	A	328	HIS	0	-0.117	-0.078	8.059	1.196	1.196	0.000	0.000	0.000	0.000
263	A	329	SER	0	-0.010	0.010	8.909	0.588	0.588	0.000	0.000	0.000	0.000
264	A	330	ASP	-1	-0.892	-0.966	9.575	-17.035	-17.035	0.000	0.000	0.000	0.000
265	A	331	VAL	0	-0.053	-0.006	9.178	-0.393	-0.393	0.000	0.000	0.000	0.000
266	A	332	PHE	0	-0.059	-0.008	1.823	-1.024	-4.318	8.305	-2.208	-2.803	-0.004
267	A	333	ARG	1	0.903	0.968	5.857	18.135	18.135	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:10:ARG)