FMO DATABASE

FMODB ID: VQ891

Calculation Name: 2P0Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P0Y

Chain ID: A

ChEMBL ID:

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:

Apendix: None

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	267
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3543093.363598
FMO2-HF: Nuclear repulsion	3438957.066917
FMO2-HF: Total energy	-104136.296681
FMO2-MP2: Total energy	-104438.509244

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.
-290.172	-293.323	42.834	-17.024	-22.659	-0.177

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 : 0.822 / q_NPA : 0.899

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	0.816	0.885	3.615	29.070	31.248	0.015	-1.024	-1.169	0.003
4	A	13	ILE	0	0.009	0.005	5.806	6.436	6.436	0.000	0.000	0.000	0.000
5	A	14	VAL	0	0.038	0.019	8.772	-0.922	-0.922	0.000	0.000	0.000	0.000
6	A	15	VAL	0	-0.026	-0.016	11.042	1.325	1.325	0.000	0.000	0.000	0.000
7	A	16	ILE	0	0.021	0.012	13.750	0.561	0.561	0.000	0.000	0.000	0.000
8	A	17	GLY	0	0.024	0.005	17.413	0.764	0.764	0.000	0.000	0.000	0.000
9	A	18	GLY	0	-0.005	-0.012	19.571	0.044	0.044	0.000	0.000	0.000	0.000
10	A	19	GLY	0	0.001	0.000	21.197	0.168	0.168	0.000	0.000	0.000	0.000
11	A	20	THR	0	0.006	-0.014	21.551	-0.600	-0.600	0.000	0.000	0.000	0.000
12	A	21	GLY	0	0.034	0.018	21.069	-0.341	-0.341	0.000	0.000	0.000	0.000
13	A	22	LEU	0	0.014	0.026	15.384	-0.599	-0.599	0.000	0.000	0.000	0.000
14	A	23	PRO	0	0.008	-0.006	15.834	-1.087	-1.087	0.000	0.000	0.000	0.000
15	A	24	VAL	0	-0.013	0.007	15.818	-0.783	-0.783	0.000	0.000	0.000	0.000
16	A	25	VAL	0	0.014	-0.002	14.130	-0.561	-0.561	0.000	0.000	0.000	0.000
17	A	26	LEU	0	0.003	0.007	10.655	-1.232	-1.232	0.000	0.000	0.000	0.000
18	A	27	ASN	0	0.047	0.021	10.904	-2.734	-2.734	0.000	0.000	0.000	0.000
19	A	28	GLY	0	-0.005	0.001	12.203	-0.293	-0.293	0.000	0.000	0.000	0.000
20	A	29	LEU	0	0.018	-0.009	8.021	-0.539	-0.539	0.000	0.000	0.000	0.000
21	A	30	ARG	1	0.899	0.952	7.062	21.084	21.084	0.000	0.000	0.000	0.000
22	A	31	LYS	1	0.766	0.876	7.734	18.822	18.822	0.000	0.000	0.000	0.000
23	A	32	GLN	0	-0.021	-0.001	7.066	1.203	1.203	0.000	0.000	0.000	0.000
24	A	33	ALA	0	0.009	0.007	3.209	-5.690	-5.073	0.021	-0.148	-0.490	0.000
25	A	34	VAL	0	-0.007	-0.015	2.242	-6.589	-2.873	3.227	-2.837	-4.107	-0.027
26	A	35	ASP	-1	-0.844	-0.894	1.836	-155.863	-164.819	35.701	-12.472	-14.274	-0.155
27	A	36	ILE	0	0.017	0.005	3.382	13.240	12.882	0.126	0.619	-0.387	0.001
28	A	37	THR	0	-0.013	-0.006	6.323	1.225	1.225	0.000	0.000	0.000	0.000
29	A	38	ALA	0	-0.010	0.001	9.333	1.897	1.897	0.000	0.000	0.000	0.000
30	A	39	VAL	0	0.003	0.003	12.669	0.226	0.226	0.000	0.000	0.000	0.000
31	A	40	VAL	0	-0.034	-0.018	15.959	0.969	0.969	0.000	0.000	0.000	0.000
32	A	41	THR	0	-0.021	-0.009	18.629	0.645	0.645	0.000	0.000	0.000	0.000
33	A	64	ILE	0	0.033	0.014	17.531	0.088	0.088	0.000	0.000	0.000	0.000
34	A	65	ARG	1	0.901	0.941	18.172	12.144	12.144	0.000	0.000	0.000	0.000
35	A	66	ASN	0	0.023	-0.003	18.681	-0.234	-0.234	0.000	0.000	0.000	0.000
36	A	67	VAL	0	0.000	0.003	13.765	-0.508	-0.508	0.000	0.000	0.000	0.000
37	A	68	MET	0	0.016	0.024	13.779	-1.635	-1.635	0.000	0.000	0.000	0.000
38	A	69	VAL	0	0.002	-0.008	14.247	-0.944	-0.944	0.000	0.000	0.000	0.000
39	A	70	ALA	0	-0.051	-0.027	13.675	-0.270	-0.270	0.000	0.000	0.000	0.000
40	A	71	LEU	0	0.016	-0.002	8.464	-1.015	-1.015	0.000	0.000	0.000	0.000
41	A	72	SER	0	-0.002	0.000	9.756	-1.755	-1.755	0.000	0.000	0.000	0.000
42	A	73	SER	0	-0.044	-0.057	8.963	0.952	0.952	0.000	0.000	0.000	0.000
43	A	74	TRP	0	-0.056	-0.026	11.872	1.553	1.553	0.000	0.000	0.000	0.000
44	A	75	PRO	0	0.025	0.004	15.682	-0.163	-0.163	0.000	0.000	0.000	0.000
45	A	76	ASP	-1	-0.851	-0.916	17.180	-16.649	-16.649	0.000	0.000	0.000	0.000
46	A	77	LEU	0	0.019	0.014	19.393	0.440	0.440	0.000	0.000	0.000	0.000
47	A	78	TYR	0	0.001	-0.024	19.594	0.630	0.630	0.000	0.000	0.000	0.000
48	A	79	LYS	1	0.790	0.909	14.099	19.556	19.556	0.000	0.000	0.000	0.000
49	A	80	ASP	-1	-0.920	-0.952	20.563	-12.426	-12.426	0.000	0.000	0.000	0.000
50	A	81	ILE	0	-0.069	-0.028	24.073	0.420	0.420	0.000	0.000	0.000	0.000
51	A	82	PHE	0	-0.018	-0.005	21.105	0.254	0.254	0.000	0.000	0.000	0.000
52	A	83	GLN	0	-0.020	-0.004	21.752	0.197	0.197	0.000	0.000	0.000	0.000
53	A	99	GLY	0	0.062	0.025	25.729	0.165	0.165	0.000	0.000	0.000	0.000
54	A	100	ASN	0	-0.010	-0.024	24.845	-0.805	-0.805	0.000	0.000	0.000	0.000
55	A	101	LEU	0	-0.048	-0.004	26.866	-0.071	-0.071	0.000	0.000	0.000	0.000
56	A	102	ILE	0	0.030	0.026	23.172	0.139	0.139	0.000	0.000	0.000	0.000
57	A	112	GLY	0	0.063	0.033	24.776	0.288	0.288	0.000	0.000	0.000	0.000
58	A	113	VAL	0	-0.095	-0.073	21.279	-0.589	-0.589	0.000	0.000	0.000	0.000
59	A	114	PHE	0	-0.002	-0.004	16.484	-0.678	-0.678	0.000	0.000	0.000	0.000
60	A	115	ASP	-1	-0.846	-0.917	18.674	-14.544	-14.544	0.000	0.000	0.000	0.000
61	A	116	ALA	0	0.006	0.002	19.619	-0.499	-0.499	0.000	0.000	0.000	0.000
62	A	117	VAL	0	-0.005	-0.003	15.968	-0.314	-0.314	0.000	0.000	0.000	0.000
63	A	118	GLN	0	-0.018	0.002	11.878	-1.300	-1.300	0.000	0.000	0.000	0.000
64	A	119	GLU	-1	-0.890	-0.945	15.008	-16.886	-16.886	0.000	0.000	0.000	0.000
65	A	120	LEU	0	-0.020	-0.021	16.584	-0.524	-0.524	0.000	0.000	0.000	0.000
66	A	121	SER	0	-0.011	-0.035	11.843	-0.614	-0.614	0.000	0.000	0.000	0.000
67	A	122	ASN	0	0.009	0.010	12.207	-2.377	-2.377	0.000	0.000	0.000	0.000
68	A	123	MET	0	-0.040	-0.008	13.677	0.220	0.220	0.000	0.000	0.000	0.000
69	A	124	MET	0	-0.045	-0.017	15.185	0.518	0.518	0.000	0.000	0.000	0.000
70	A	125	GLN	0	-0.020	0.002	12.066	0.251	0.251	0.000	0.000	0.000	0.000
71	A	126	VAL	0	0.013	0.009	9.078	-0.561	-0.561	0.000	0.000	0.000	0.000
72	A	127	ASP	-1	-0.875	-0.898	5.059	-35.113	-35.113	0.000	0.000	0.000	0.000
73	A	128	GLY	0	-0.016	-0.017	4.831	-8.505	-8.440	-0.001	-0.006	-0.057	0.000
74	A	129	HIS	0	-0.080	-0.030	6.097	3.281	3.281	0.000	0.000	0.000	0.000
75	A	130	VAL	0	0.026	-0.006	9.196	0.005	0.005	0.000	0.000	0.000	0.000
76	A	131	TYR	0	0.055	0.042	11.215	1.888	1.888	0.000	0.000	0.000	0.000
77	A	132	PRO	0	-0.009	-0.011	14.945	0.316	0.316	0.000	0.000	0.000	0.000
78	A	133	ALA	0	0.029	0.019	18.684	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	134	ALA	0	-0.017	-0.006	21.605	0.323	0.323	0.000	0.000	0.000	0.000
80	A	135	ASN	0	-0.013	-0.026	23.497	0.098	0.098	0.000	0.000	0.000	0.000
81	A	136	GLU	-1	-0.883	-0.923	25.761	-10.942	-10.942	0.000	0.000	0.000	0.000
82	A	137	ALA	0	0.013	-0.008	26.537	-0.206	-0.206	0.000	0.000	0.000	0.000
83	A	138	LEU	0	0.000	0.012	24.855	-0.078	-0.078	0.000	0.000	0.000	0.000
84	A	139	THR	0	-0.051	-0.019	29.003	0.218	0.218	0.000	0.000	0.000	0.000
85	A	140	LEU	0	0.054	0.031	29.579	0.008	0.008	0.000	0.000	0.000	0.000
86	A	141	HIS	1	0.782	0.882	31.778	9.592	9.592	0.000	0.000	0.000	0.000
87	A	142	GLY	0	0.072	0.026	34.041	-0.293	-0.293	0.000	0.000	0.000	0.000
88	A	143	LYS	1	0.776	0.890	36.438	8.002	8.002	0.000	0.000	0.000	0.000
89	A	144	PHE	0	0.011	0.001	38.682	-0.192	-0.192	0.000	0.000	0.000	0.000
90	A	145	SER	0	0.025	-0.011	40.639	0.065	0.065	0.000	0.000	0.000	0.000
91	A	146	ASP	-1	-0.818	-0.884	42.810	-7.232	-7.232	0.000	0.000	0.000	0.000
92	A	147	GLY	0	-0.006	0.015	44.749	0.050	0.050	0.000	0.000	0.000	0.000
93	A	148	THR	0	-0.022	-0.014	41.044	-0.228	-0.228	0.000	0.000	0.000	0.000
94	A	160	HIS	0	0.084	0.044	40.079	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	161	LYS	1	0.880	0.929	41.054	7.291	7.291	0.000	0.000	0.000	0.000
96	A	162	SER	0	0.040	0.018	38.604	-0.115	-0.115	0.000	0.000	0.000	0.000
97	A	163	LEU	0	-0.048	-0.021	34.039	0.161	0.161	0.000	0.000	0.000	0.000
98	A	164	GLU	-1	-0.788	-0.854	36.508	-8.704	-8.704	0.000	0.000	0.000	0.000
99	A	165	ARG	1	0.893	0.951	33.486	9.205	9.205	0.000	0.000	0.000	0.000
100	A	166	VAL	0	0.007	0.007	30.364	0.273	0.273	0.000	0.000	0.000	0.000
101	A	167	TRP	0	-0.060	-0.050	30.684	-0.095	-0.095	0.000	0.000	0.000	0.000
102	A	168	VAL	0	0.048	0.035	27.521	0.281	0.281	0.000	0.000	0.000	0.000
103	A	169	THR	0	-0.059	-0.027	30.250	0.119	0.119	0.000	0.000	0.000	0.000
104	A	170	ASP	-1	-0.776	-0.883	30.981	-9.832	-9.832	0.000	0.000	0.000	0.000
105	A	171	LYS	1	0.966	0.968	32.350	8.302	8.302	0.000	0.000	0.000	0.000
106	A	172	ASN	0	-0.055	-0.028	35.879	0.215	0.215	0.000	0.000	0.000	0.000
107	A	173	GLY	0	0.003	0.017	35.049	0.170	0.170	0.000	0.000	0.000	0.000
108	A	174	LYS	1	0.799	0.877	29.447	10.531	10.531	0.000	0.000	0.000	0.000
109	A	175	GLU	-1	-0.778	-0.881	29.326	-10.993	-10.993	0.000	0.000	0.000	0.000
110	A	176	PRO	0	-0.012	0.021	27.783	0.079	0.079	0.000	0.000	0.000	0.000
111	A	177	GLN	0	-0.004	-0.024	23.479	0.133	0.133	0.000	0.000	0.000	0.000
112	A	178	ALA	0	0.020	0.018	21.146	-0.198	-0.198	0.000	0.000	0.000	0.000
113	A	179	VAL	0	0.002	0.002	18.752	0.161	0.161	0.000	0.000	0.000	0.000
114	A	180	GLN	0	-0.005	-0.011	17.936	0.047	0.047	0.000	0.000	0.000	0.000
115	A	181	PRO	0	0.058	0.022	14.106	-0.306	-0.306	0.000	0.000	0.000	0.000
116	A	182	VAL	0	-0.031	-0.011	13.745	-1.749	-1.749	0.000	0.000	0.000	0.000
117	A	183	ILE	0	-0.011	-0.014	14.843	-0.804	-0.804	0.000	0.000	0.000	0.000
118	A	184	ASP	-1	-0.833	-0.899	13.690	-19.322	-19.322	0.000	0.000	0.000	0.000
119	A	185	ALA	0	-0.016	-0.010	10.501	-1.221	-1.221	0.000	0.000	0.000	0.000
120	A	186	ILE	0	-0.029	-0.026	11.463	-1.346	-1.346	0.000	0.000	0.000	0.000
121	A	187	MET	0	-0.020	0.015	14.038	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	188	ALA	0	-0.003	0.014	9.803	0.016	0.016	0.000	0.000	0.000	0.000
123	A	189	ALA	0	-0.033	-0.001	9.096	-3.436	-3.436	0.000	0.000	0.000	0.000
124	A	190	ASP	-1	-0.767	-0.876	6.560	-36.744	-36.744	0.000	0.000	0.000	0.000
125	A	191	GLN	0	-0.052	-0.037	9.643	1.361	1.361	0.000	0.000	0.000	0.000
126	A	192	ILE	0	0.013	0.007	11.506	-1.672	-1.672	0.000	0.000	0.000	0.000
127	A	193	VAL	0	0.010	0.007	12.788	1.665	1.665	0.000	0.000	0.000	0.000
128	A	194	LEU	0	0.005	0.001	15.519	0.291	0.291	0.000	0.000	0.000	0.000
129	A	195	GLY	0	-0.017	-0.018	19.050	0.605	0.605	0.000	0.000	0.000	0.000
130	A	196	PRO	0	0.029	0.005	17.947	-0.868	-0.868	0.000	0.000	0.000	0.000
131	A	197	GLY	0	0.037	0.020	20.830	-0.413	-0.413	0.000	0.000	0.000	0.000
132	A	198	SER	0	-0.021	-0.020	23.635	0.198	0.198	0.000	0.000	0.000	0.000
133	A	199	LEU	0	0.010	0.014	26.162	-0.328	-0.328	0.000	0.000	0.000	0.000
134	A	200	PHE	0	0.016	-0.003	27.363	-0.334	-0.334	0.000	0.000	0.000	0.000
135	A	201	THR	0	-0.020	-0.038	28.696	0.110	0.110	0.000	0.000	0.000	0.000
136	A	202	SER	0	-0.077	-0.029	22.633	-0.191	-0.191	0.000	0.000	0.000	0.000
137	A	203	ILE	0	0.016	0.019	21.937	-0.398	-0.398	0.000	0.000	0.000	0.000
138	A	204	LEU	0	0.028	0.002	23.490	-0.312	-0.312	0.000	0.000	0.000	0.000
139	A	205	PRO	0	-0.076	-0.040	25.433	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	206	ASN	0	0.066	0.032	19.948	0.180	0.180	0.000	0.000	0.000	0.000
141	A	207	LEU	0	0.040	0.016	20.749	0.121	0.121	0.000	0.000	0.000	0.000
142	A	208	THR	0	-0.013	-0.004	23.516	0.340	0.340	0.000	0.000	0.000	0.000
143	A	209	ILE	0	-0.019	0.006	23.135	0.625	0.625	0.000	0.000	0.000	0.000
144	A	210	GLY	0	0.018	-0.007	24.610	-0.446	-0.446	0.000	0.000	0.000	0.000
145	A	211	ASN	0	-0.024	-0.010	23.519	0.004	0.004	0.000	0.000	0.000	0.000
146	A	212	ILE	0	0.039	0.025	17.976	-0.419	-0.419	0.000	0.000	0.000	0.000
147	A	213	GLY	0	0.006	0.012	21.141	-0.525	-0.525	0.000	0.000	0.000	0.000
148	A	214	ARG	1	0.845	0.908	23.519	11.615	11.615	0.000	0.000	0.000	0.000
149	A	215	ALA	0	0.098	0.047	18.652	-0.101	-0.101	0.000	0.000	0.000	0.000
150	A	216	VAL	0	-0.018	-0.025	18.199	-0.474	-0.474	0.000	0.000	0.000	0.000
151	A	217	CYS	0	-0.085	-0.022	19.625	0.159	0.159	0.000	0.000	0.000	0.000
152	A	218	GLU	-1	-0.953	-0.978	21.042	-13.065	-13.065	0.000	0.000	0.000	0.000
153	A	219	SER	0	-0.031	-0.034	15.466	0.254	0.254	0.000	0.000	0.000	0.000
154	A	220	ASP	-1	-0.913	-0.948	13.914	-17.260	-17.260	0.000	0.000	0.000	0.000
155	A	221	ALA	0	-0.067	-0.029	12.685	-0.312	-0.312	0.000	0.000	0.000	0.000
156	A	222	GLU	-1	-0.817	-0.888	12.988	-16.845	-16.845	0.000	0.000	0.000	0.000
157	A	223	VAL	0	0.019	0.009	14.848	-1.105	-1.105	0.000	0.000	0.000	0.000
158	A	224	VAL	0	-0.022	-0.016	14.769	1.161	1.161	0.000	0.000	0.000	0.000
159	A	225	TYR	0	0.012	-0.002	17.680	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	226	ILE	0	0.015	0.005	16.587	0.243	0.243	0.000	0.000	0.000	0.000
161	A	227	CYS	0	-0.056	-0.007	20.987	0.524	0.524	0.000	0.000	0.000	0.000
162	A	228	ASN	0	-0.057	-0.044	24.802	-0.160	-0.160	0.000	0.000	0.000	0.000
163	A	229	ILE	0	0.058	0.031	25.775	0.265	0.265	0.000	0.000	0.000	0.000
164	A	230	MET	0	-0.026	-0.007	28.646	0.342	0.342	0.000	0.000	0.000	0.000
165	A	231	THR	0	-0.053	-0.042	30.914	-0.246	-0.246	0.000	0.000	0.000	0.000
166	A	232	GLN	0	-0.116	-0.064	32.278	0.019	0.019	0.000	0.000	0.000	0.000
167	A	233	LYS	1	0.830	0.903	35.094	8.158	8.158	0.000	0.000	0.000	0.000
168	A	234	GLY	0	0.016	0.009	37.589	0.125	0.125	0.000	0.000	0.000	0.000
169	A	235	GLU	-1	-0.800	-0.852	30.866	-10.542	-10.542	0.000	0.000	0.000	0.000
170	A	236	THR	0	0.019	-0.012	31.230	-0.234	-0.234	0.000	0.000	0.000	0.000
171	A	237	ASP	-1	-0.732	-0.859	34.556	-8.827	-8.827	0.000	0.000	0.000	0.000
172	A	238	ASN	0	-0.011	-0.019	37.501	0.237	0.237	0.000	0.000	0.000	0.000
173	A	239	PHE	0	-0.002	0.026	32.595	0.006	0.006	0.000	0.000	0.000	0.000
174	A	240	SER	0	0.027	-0.010	33.438	-0.176	-0.176	0.000	0.000	0.000	0.000
175	A	241	ASP	-1	-0.701	-0.851	28.050	-10.629	-10.629	0.000	0.000	0.000	0.000
176	A	242	ALA	0	0.005	0.006	29.148	-0.325	-0.325	0.000	0.000	0.000	0.000
177	A	243	ASP	-1	-0.785	-0.852	30.900	-9.208	-9.208	0.000	0.000	0.000	0.000
178	A	244	HIS	1	0.803	0.888	28.087	10.718	10.718	0.000	0.000	0.000	0.000
179	A	245	VAL	0	0.045	0.026	25.624	-0.210	-0.210	0.000	0.000	0.000	0.000
180	A	246	ARG	1	0.808	0.913	28.090	9.251	9.251	0.000	0.000	0.000	0.000
181	A	247	VAL	0	-0.028	-0.016	31.147	0.078	0.078	0.000	0.000	0.000	0.000
182	A	248	LEU	0	-0.018	-0.003	24.673	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	249	ASN	0	0.042	0.007	26.941	-0.428	-0.428	0.000	0.000	0.000	0.000
184	A	250	ARG	1	0.786	0.873	28.841	9.206	9.206	0.000	0.000	0.000	0.000
185	A	251	HIS	0	-0.111	-0.057	29.032	0.496	0.496	0.000	0.000	0.000	0.000
186	A	252	LEU	0	-0.030	0.010	24.389	-0.237	-0.237	0.000	0.000	0.000	0.000
187	A	253	GLY	0	0.026	-0.013	27.233	0.398	0.398	0.000	0.000	0.000	0.000
188	A	254	GLN	0	-0.084	-0.038	26.982	0.028	0.028	0.000	0.000	0.000	0.000
189	A	255	ASN	0	-0.043	-0.027	20.805	0.505	0.505	0.000	0.000	0.000	0.000
190	A	256	PHE	0	0.035	0.017	22.784	-0.514	-0.514	0.000	0.000	0.000	0.000
191	A	257	ILE	0	0.010	-0.008	21.563	-0.508	-0.508	0.000	0.000	0.000	0.000
192	A	258	ASN	0	-0.022	0.016	18.447	-0.108	-0.108	0.000	0.000	0.000	0.000
193	A	259	THR	0	0.009	-0.029	17.640	0.991	0.991	0.000	0.000	0.000	0.000
194	A	260	VAL	0	-0.047	-0.014	20.310	-0.287	-0.287	0.000	0.000	0.000	0.000
195	A	261	LEU	0	0.001	0.017	17.141	0.339	0.339	0.000	0.000	0.000	0.000
196	A	262	VAL	0	-0.031	-0.026	21.468	0.165	0.165	0.000	0.000	0.000	0.000
197	A	263	ASN	0	0.055	0.016	25.126	-0.223	-0.223	0.000	0.000	0.000	0.000
198	A	264	THR	0	0.018	0.010	26.764	0.514	0.514	0.000	0.000	0.000	0.000
199	A	265	GLU	-1	-0.826	-0.875	28.794	-9.529	-9.529	0.000	0.000	0.000	0.000
200	A	266	LYS	1	0.766	0.864	30.640	9.438	9.438	0.000	0.000	0.000	0.000
201	A	267	VAL	0	0.030	0.013	31.760	-0.094	-0.094	0.000	0.000	0.000	0.000
202	A	268	PRO	0	-0.022	-0.016	34.299	0.210	0.210	0.000	0.000	0.000	0.000
203	A	269	GLU	-1	-0.899	-0.950	37.751	-7.387	-7.387	0.000	0.000	0.000	0.000
204	A	270	ASP	-1	-0.846	-0.925	40.559	-7.518	-7.518	0.000	0.000	0.000	0.000
205	A	271	TYR	0	-0.087	-0.074	32.554	-0.028	-0.028	0.000	0.000	0.000	0.000
206	A	272	MET	0	-0.047	-0.026	35.875	-0.243	-0.243	0.000	0.000	0.000	0.000
207	A	273	ASP	-1	-0.876	-0.946	37.904	-7.423	-7.423	0.000	0.000	0.000	0.000
208	A	274	PHE	0	-0.084	-0.033	38.448	0.075	0.075	0.000	0.000	0.000	0.000
209	A	275	HIS	0	-0.064	-0.028	35.380	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	276	LYS	1	0.787	0.880	30.447	10.081	10.081	0.000	0.000	0.000	0.000
211	A	277	PHE	0	0.016	0.036	36.857	-0.095	-0.095	0.000	0.000	0.000	0.000
212	A	278	ASN	0	0.018	-0.022	38.083	0.068	0.068	0.000	0.000	0.000	0.000
213	A	279	GLU	-1	-0.789	-0.890	40.166	-7.726	-7.726	0.000	0.000	0.000	0.000
214	A	280	VAL	0	-0.060	-0.020	39.554	0.152	0.152	0.000	0.000	0.000	0.000
215	A	281	SER	0	-0.060	-0.006	35.942	-0.204	-0.204	0.000	0.000	0.000	0.000
216	A	282	LYS	1	0.930	0.961	36.219	8.214	8.214	0.000	0.000	0.000	0.000
217	A	283	GLN	0	0.059	0.013	31.340	-0.079	-0.079	0.000	0.000	0.000	0.000
218	A	284	VAL	0	-0.085	-0.029	30.079	0.267	0.267	0.000	0.000	0.000	0.000
219	A	285	SER	0	-0.002	0.002	32.831	0.107	0.107	0.000	0.000	0.000	0.000
220	A	286	HIS	0	-0.041	-0.049	28.670	-0.248	-0.248	0.000	0.000	0.000	0.000
221	A	287	ASP	-1	-0.817	-0.913	32.248	-8.724	-8.724	0.000	0.000	0.000	0.000
222	A	288	PHE	0	0.051	0.014	27.825	-0.163	-0.163	0.000	0.000	0.000	0.000
223	A	289	ARG	1	0.889	0.921	30.978	8.104	8.104	0.000	0.000	0.000	0.000
224	A	290	GLY	0	0.064	0.030	32.600	-0.140	-0.140	0.000	0.000	0.000	0.000
225	A	291	LEU	0	-0.011	-0.003	26.388	-0.144	-0.144	0.000	0.000	0.000	0.000
226	A	292	ARG	1	0.856	0.926	26.058	10.655	10.655	0.000	0.000	0.000	0.000
227	A	293	GLU	-1	-0.885	-0.933	29.278	-8.720	-8.720	0.000	0.000	0.000	0.000
228	A	294	GLN	0	-0.070	-0.041	29.096	0.027	0.027	0.000	0.000	0.000	0.000
229	A	295	ASN	0	-0.001	0.001	24.288	-0.191	-0.191	0.000	0.000	0.000	0.000
230	A	296	CYS	0	-0.008	0.014	23.786	-0.388	-0.388	0.000	0.000	0.000	0.000
231	A	297	ARG	1	0.980	1.002	16.425	15.672	15.672	0.000	0.000	0.000	0.000
232	A	298	VAL	0	-0.003	-0.013	22.972	-0.162	-0.162	0.000	0.000	0.000	0.000
233	A	299	ILE	0	0.012	0.014	18.223	0.176	0.176	0.000	0.000	0.000	0.000
234	A	300	SER	0	-0.008	-0.006	22.404	-0.165	-0.165	0.000	0.000	0.000	0.000
235	A	301	SER	0	0.034	0.014	22.474	0.284	0.284	0.000	0.000	0.000	0.000
236	A	302	ASN	0	-0.028	-0.012	24.829	-0.029	-0.029	0.000	0.000	0.000	0.000
237	A	303	PHE	0	0.032	0.010	19.428	-0.497	-0.497	0.000	0.000	0.000	0.000
238	A	304	LEU	0	-0.003	0.009	23.710	-0.327	-0.327	0.000	0.000	0.000	0.000
239	A	305	LYS	1	0.841	0.906	21.215	14.188	14.188	0.000	0.000	0.000	0.000
240	A	306	LEU	0	0.010	-0.009	26.430	0.262	0.262	0.000	0.000	0.000	0.000
241	A	307	ARG	1	0.919	0.964	28.605	9.194	9.194	0.000	0.000	0.000	0.000
242	A	308	ASP	-1	-0.833	-0.894	27.666	-10.928	-10.928	0.000	0.000	0.000	0.000
243	A	309	ASN	0	0.066	0.036	31.193	-0.027	-0.027	0.000	0.000	0.000	0.000
244	A	310	GLY	0	-0.015	0.002	28.403	0.080	0.080	0.000	0.000	0.000	0.000
245	A	311	ALA	0	-0.041	-0.012	28.527	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	312	PHE	0	0.033	0.007	23.177	0.154	0.154	0.000	0.000	0.000	0.000
247	A	313	HIS	0	0.024	-0.011	21.362	-0.097	-0.097	0.000	0.000	0.000	0.000
248	A	314	ASP	-1	-0.815	-0.897	20.635	-14.865	-14.865	0.000	0.000	0.000	0.000
249	A	315	GLY	0	0.032	0.023	17.780	-0.079	-0.079	0.000	0.000	0.000	0.000
250	A	316	ASP	-1	-0.806	-0.884	15.623	-19.806	-19.806	0.000	0.000	0.000	0.000
251	A	317	GLN	0	-0.020	-0.024	16.349	-0.799	-0.799	0.000	0.000	0.000	0.000
252	A	318	VAL	0	-0.042	-0.024	16.446	0.024	0.024	0.000	0.000	0.000	0.000
253	A	319	VAL	0	0.019	0.009	11.160	-0.418	-0.418	0.000	0.000	0.000	0.000
254	A	320	ALA	0	0.000	0.009	12.492	-1.242	-1.242	0.000	0.000	0.000	0.000
255	A	321	GLU	-1	-0.843	-0.925	13.337	-16.148	-16.148	0.000	0.000	0.000	0.000
256	A	322	LEU	0	-0.058	-0.015	11.867	-0.087	-0.087	0.000	0.000	0.000	0.000
257	A	323	MET	0	0.025	0.006	7.792	-2.359	-2.359	0.000	0.000	0.000	0.000
258	A	324	ASN	0	-0.057	-0.030	9.668	-0.435	-0.435	0.000	0.000	0.000	0.000
259	A	325	LEU	0	-0.047	-0.023	12.437	0.661	0.661	0.000	0.000	0.000	0.000
260	A	326	VAL	0	0.024	0.020	6.932	0.337	0.337	0.000	0.000	0.000	0.000
261	A	327	GLY	0	0.028	0.018	7.045	-0.708	-0.708	0.000	0.000	0.000	0.000
262	A	328	HIS	0	-0.119	-0.066	8.121	1.405	1.405	0.000	0.000	0.000	0.000
263	A	329	SER	0	-0.032	-0.022	9.178	0.697	0.697	0.000	0.000	0.000	0.000
264	A	330	ASP	-1	-0.887	-0.962	9.877	-17.068	-17.068	0.000	0.000	0.000	0.000
265	A	331	VAL	0	-0.027	0.004	10.191	-0.310	-0.310	0.000	0.000	0.000	0.000
266	A	332	PHE	0	-0.023	0.005	1.956	-2.554	-2.967	3.745	-1.156	-2.175	0.001
267	A	333	ARG	1	0.825	0.932	6.012	18.756	18.756	0.000	0.000	0.000	0.000

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