FMO DATABASE

FMODB ID: LZGV9

Calculation Name: 2P90-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P90

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NP93

Base Structure: X-ray

Registration Date: 2023-06-22

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	269
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3482322.355945
FMO2-HF: Nuclear repulsion	3376938.236472
FMO2-HF: Total energy	-105384.119472
FMO2-MP2: Total energy	-105690.141494

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:6:ASP)

Summations of interaction energy for fragment #1(A:6:ASP)

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.
188.143	195.5	1.289	-3.929	-4.714	0.004

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.881 / q_NPA : -0.941

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	8	MET	0	-0.043	-0.021	3.167	-19.168	-14.775	0.143	-2.335	-2.200	0.013
4	A	9	TYR	0	-0.038	-0.019	2.721	-8.518	-6.539	0.887	-1.112	-1.754	-0.011
5	A	10	GLU	-1	-0.856	-0.902	5.093	41.366	41.346	-0.001	-0.016	0.038	0.000
6	A	11	LEU	0	-0.087	-0.054	5.910	-2.571	-2.571	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.860	-0.925	8.840	19.817	19.817	0.000	0.000	0.000	0.000
8	A	13	TYR	0	-0.049	-0.021	12.597	-0.185	-0.185	0.000	0.000	0.000	0.000
9	A	14	PRO	0	-0.050	-0.039	14.796	-0.672	-0.672	0.000	0.000	0.000	0.000
10	A	15	SER	0	0.023	0.008	14.142	0.381	0.381	0.000	0.000	0.000	0.000
11	A	16	PRO	0	-0.015	0.005	14.904	-0.995	-0.995	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.831	-0.897	17.647	13.948	13.948	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.007	0.002	15.688	-0.206	-0.206	0.000	0.000	0.000	0.000
14	A	19	SER	0	-0.065	-0.038	19.164	-0.476	-0.476	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.069	0.008	22.153	-0.161	-0.161	0.000	0.000	0.000	0.000
16	A	21	GLN	0	-0.034	-0.017	25.456	0.217	0.217	0.000	0.000	0.000	0.000
17	A	22	THR	0	-0.009	0.008	26.283	-0.248	-0.248	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.016	-0.006	25.787	0.378	0.378	0.000	0.000	0.000	0.000
19	A	24	GLY	0	0.007	-0.003	24.259	-0.277	-0.277	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.024	0.024	19.896	0.258	0.258	0.000	0.000	0.000	0.000
21	A	26	PRO	0	-0.006	0.003	16.789	-0.575	-0.575	0.000	0.000	0.000	0.000
22	A	27	THR	0	0.005	-0.021	18.336	0.335	0.335	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.043	-0.011	12.687	0.171	0.171	0.000	0.000	0.000	0.000
24	A	29	ILE	0	0.025	0.003	16.845	-0.341	-0.341	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.019	-0.019	14.154	0.820	0.820	0.000	0.000	0.000	0.000
26	A	31	ALA	0	-0.003	-0.012	16.516	-0.654	-0.654	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.022	-0.012	13.571	0.401	0.401	0.000	0.000	0.000	0.000
28	A	33	GLN	0	-0.066	-0.052	17.581	-0.586	-0.586	0.000	0.000	0.000	0.000
29	A	34	GLY	0	-0.021	-0.031	19.327	0.671	0.671	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.042	-0.012	20.839	-0.301	-0.301	0.000	0.000	0.000	0.000
31	A	36	ALA	0	-0.019	-0.014	22.648	-0.428	-0.428	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.745	-0.857	23.234	11.971	11.971	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.018	0.004	26.102	-0.319	-0.319	0.000	0.000	0.000	0.000
34	A	39	GLY	0	0.009	-0.016	29.582	0.048	0.048	0.000	0.000	0.000	0.000
35	A	40	HIS	1	0.806	0.882	27.490	-10.021	-10.021	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.062	0.049	27.686	0.112	0.112	0.000	0.000	0.000	0.000
37	A	42	VAL	0	0.030	0.043	21.214	0.032	0.032	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.703	-0.845	22.373	11.270	11.270	0.000	0.000	0.000	0.000
39	A	44	SER	0	-0.044	-0.025	23.415	0.003	0.003	0.000	0.000	0.000	0.000
40	A	45	SER	0	-0.048	-0.044	23.636	-0.203	-0.203	0.000	0.000	0.000	0.000
41	A	46	SER	0	-0.045	-0.033	20.012	0.156	0.156	0.000	0.000	0.000	0.000
42	A	47	SER	0	0.025	0.004	21.915	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	48	HIS	0	-0.003	-0.009	24.301	-0.195	-0.195	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.024	-0.027	22.873	-0.198	-0.198	0.000	0.000	0.000	0.000
45	A	50	MET	0	-0.014	-0.005	18.559	0.034	0.034	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.937	-0.968	23.511	10.522	10.522	0.000	0.000	0.000	0.000
47	A	52	ALA	0	-0.090	-0.037	27.114	-0.364	-0.364	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.061	-0.026	25.266	-0.304	-0.304	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.808	-0.855	25.127	11.525	11.525	0.000	0.000	0.000	0.000
50	A	55	HIS	0	-0.007	-0.013	20.163	0.504	0.504	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.730	0.825	18.399	-12.592	-12.592	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.042	0.047	12.903	0.025	0.025	0.000	0.000	0.000	0.000
53	A	58	ILE	0	-0.050	-0.034	11.625	-0.157	-0.157	0.000	0.000	0.000	0.000
54	A	59	ALA	0	-0.015	-0.010	7.372	1.620	1.620	0.000	0.000	0.000	0.000
55	A	60	SER	0	0.039	0.030	9.134	-1.926	-1.926	0.000	0.000	0.000	0.000
56	A	61	PHE	0	-0.030	-0.041	5.789	3.103	3.103	0.000	0.000	0.000	0.000
57	A	62	ASN	0	0.001	-0.001	7.634	-4.620	-4.620	0.000	0.000	0.000	0.000
58	A	63	ASN	0	0.035	-0.006	9.422	1.278	1.278	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.869	-0.901	12.586	19.307	19.307	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.877	-0.906	8.536	33.513	33.513	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.036	-0.034	7.675	0.349	0.349	0.000	0.000	0.000	0.000
62	A	67	ILE	0	0.025	0.021	11.977	-1.256	-1.256	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.885	-0.928	15.677	13.894	13.894	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.037	-0.025	15.931	-1.282	-1.282	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.849	0.924	20.825	-12.651	-12.651	0.000	0.000	0.000	0.000
66	A	71	SER	0	-0.058	-0.032	21.435	-0.718	-0.718	0.000	0.000	0.000	0.000
67	A	72	ARG	1	0.844	0.893	17.994	-15.324	-15.324	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.791	0.905	22.408	-11.448	-11.448	0.000	0.000	0.000	0.000
69	A	74	PRO	0	0.075	0.046	20.721	-0.439	-0.439	0.000	0.000	0.000	0.000
70	A	75	VAL	0	0.000	0.003	23.533	-0.295	-0.295	0.000	0.000	0.000	0.000
71	A	76	VAL	0	-0.015	0.002	26.609	0.145	0.145	0.000	0.000	0.000	0.000
72	A	77	VAL	0	-0.028	-0.013	28.416	-0.321	-0.321	0.000	0.000	0.000	0.000
73	A	78	ILE	0	-0.024	-0.022	31.315	0.079	0.079	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.855	-0.898	34.463	8.515	8.515	0.000	0.000	0.000	0.000
75	A	80	HIS	0	-0.065	-0.049	37.424	-0.126	-0.126	0.000	0.000	0.000	0.000
76	A	81	ASN	0	-0.104	-0.054	39.248	-0.067	-0.067	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.852	-0.903	34.332	9.212	9.212	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.037	-0.040	29.741	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	84	THR	0	-0.063	-0.043	31.063	0.312	0.312	0.000	0.000	0.000	0.000
80	A	85	SER	0	-0.007	-0.006	27.355	0.382	0.382	0.000	0.000	0.000	0.000
81	A	86	MET	0	-0.022	-0.021	22.549	-0.278	-0.278	0.000	0.000	0.000	0.000
82	A	87	ASP	-1	-0.864	-0.920	21.634	13.483	13.483	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.876	-0.933	16.947	16.586	16.586	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.047	-0.038	17.458	0.954	0.954	0.000	0.000	0.000	0.000
85	A	90	ASN	0	-0.057	-0.025	14.636	1.061	1.061	0.000	0.000	0.000	0.000
86	A	91	LEU	0	-0.004	0.015	10.717	-0.506	-0.506	0.000	0.000	0.000	0.000
87	A	92	GLY	0	0.055	0.027	11.160	1.659	1.659	0.000	0.000	0.000	0.000
88	A	93	LEU	0	-0.050	-0.023	9.742	-0.874	-0.874	0.000	0.000	0.000	0.000
89	A	94	HIS	0	0.075	0.024	11.877	0.226	0.226	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.026	-0.012	15.248	0.010	0.010	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.000	-0.012	17.582	-0.236	-0.236	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.768	0.881	21.042	-12.285	-12.285	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.742	-0.876	24.447	9.862	9.862	0.000	0.000	0.000	0.000
94	A	99	ASN	0	-0.045	-0.042	27.331	0.039	0.039	0.000	0.000	0.000	0.000
95	A	100	ASP	-1	-0.906	-0.930	30.186	8.480	8.480	0.000	0.000	0.000	0.000
96	A	101	ASN	0	-0.088	-0.051	26.681	0.282	0.282	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.821	0.903	25.269	-10.136	-10.136	0.000	0.000	0.000	0.000
98	A	103	PRO	0	-0.035	-0.018	20.728	0.034	0.034	0.000	0.000	0.000	0.000
99	A	104	PHE	0	-0.023	-0.008	20.110	-0.107	-0.107	0.000	0.000	0.000	0.000
100	A	105	LEU	0	0.007	-0.001	13.288	0.279	0.279	0.000	0.000	0.000	0.000
101	A	106	MET	0	-0.010	0.009	15.940	-0.637	-0.637	0.000	0.000	0.000	0.000
102	A	107	LEU	0	-0.010	0.013	10.371	0.627	0.627	0.000	0.000	0.000	0.000
103	A	108	SER	0	0.009	-0.010	13.678	-0.933	-0.933	0.000	0.000	0.000	0.000
104	A	109	GLY	0	0.082	0.040	14.956	0.696	0.696	0.000	0.000	0.000	0.000
105	A	110	PRO	0	-0.031	-0.003	14.979	-0.764	-0.764	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.822	-0.926	14.734	16.185	16.185	0.000	0.000	0.000	0.000
107	A	112	PRO	0	0.001	-0.003	11.055	-0.510	-0.510	0.000	0.000	0.000	0.000
108	A	113	ASP	-1	-0.761	-0.849	13.870	14.751	14.751	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.072	-0.025	13.190	-0.423	-0.423	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.791	0.854	8.220	-31.082	-31.082	0.000	0.000	0.000	0.000
111	A	116	TRP	0	-0.002	0.010	9.855	1.603	1.603	0.000	0.000	0.000	0.000
112	A	117	GLY	0	0.030	0.024	10.841	0.161	0.161	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.848	-0.908	5.998	33.189	33.189	0.000	0.000	0.000	0.000
114	A	119	PHE	0	0.046	0.016	5.685	3.723	3.723	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.002	-0.013	7.051	0.026	0.026	0.000	0.000	0.000	0.000
116	A	121	ASN	0	-0.050	-0.051	5.937	-1.859	-1.859	0.000	0.000	0.000	0.000
117	A	122	ALA	0	0.049	0.036	2.892	-1.176	-0.522	0.260	-0.375	-0.539	0.002
118	A	123	VAL	0	0.034	0.012	4.185	-1.733	-1.663	0.000	-0.006	-0.064	0.000
119	A	124	VAL	0	-0.027	-0.019	7.348	-1.686	-1.686	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.923	-0.963	3.966	35.253	35.534	0.000	-0.085	-0.195	0.000
121	A	126	LEU	0	-0.041	-0.016	5.500	-1.402	-1.402	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.005	-0.005	7.906	-1.728	-1.728	0.000	0.000	0.000	0.000
123	A	128	GLU	-1	-0.832	-0.901	10.145	20.372	20.372	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.886	0.958	8.058	-27.237	-27.237	0.000	0.000	0.000	0.000
125	A	130	PHE	0	-0.024	-0.023	9.574	-0.517	-0.517	0.000	0.000	0.000	0.000
126	A	131	GLY	0	-0.014	0.003	13.434	-1.116	-1.116	0.000	0.000	0.000	0.000
127	A	132	VAL	0	-0.031	-0.010	13.719	-0.994	-0.994	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.807	-0.859	16.168	12.329	12.329	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.006	-0.014	18.817	-0.232	-0.232	0.000	0.000	0.000	0.000
130	A	135	THR	0	0.012	0.013	15.111	0.731	0.731	0.000	0.000	0.000	0.000
131	A	136	ILE	0	0.000	0.004	17.852	-0.452	-0.452	0.000	0.000	0.000	0.000
132	A	137	CYS	0	-0.053	-0.022	17.198	0.504	0.504	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.028	-0.006	19.291	-0.678	-0.678	0.000	0.000	0.000	0.000
134	A	139	TYR	0	-0.026	-0.032	19.591	0.371	0.371	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.020	0.006	24.180	-0.363	-0.363	0.000	0.000	0.000	0.000
136	A	141	ALA	0	0.004	-0.002	27.597	0.135	0.135	0.000	0.000	0.000	0.000
137	A	142	PRO	0	-0.022	0.003	30.010	-0.255	-0.255	0.000	0.000	0.000	0.000
138	A	143	MET	0	-0.014	-0.013	32.296	-0.089	-0.089	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.024	-0.010	36.082	-0.084	-0.084	0.000	0.000	0.000	0.000
140	A	145	VAL	0	0.001	0.001	37.457	-0.114	-0.114	0.000	0.000	0.000	0.000
141	A	146	PRO	0	0.013	0.008	40.508	0.064	0.064	0.000	0.000	0.000	0.000
142	A	147	HIS	0	0.057	0.017	40.723	0.202	0.202	0.000	0.000	0.000	0.000
143	A	148	THR	0	-0.082	-0.060	41.749	0.070	0.070	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.712	0.814	42.566	-6.482	-6.482	0.000	0.000	0.000	0.000
145	A	150	PRO	0	0.016	0.014	40.337	0.136	0.136	0.000	0.000	0.000	0.000
146	A	151	THR	0	0.031	0.024	34.180	0.022	0.022	0.000	0.000	0.000	0.000
147	A	152	VAL	0	0.011	0.010	35.006	0.004	0.004	0.000	0.000	0.000	0.000
148	A	153	VAL	0	0.017	0.005	29.199	0.156	0.156	0.000	0.000	0.000	0.000
149	A	154	THR	0	0.019	0.004	30.546	-0.130	-0.130	0.000	0.000	0.000	0.000
150	A	155	ALA	0	-0.002	-0.012	27.196	0.312	0.312	0.000	0.000	0.000	0.000
151	A	156	HIS	0	-0.033	-0.013	22.170	-0.687	-0.687	0.000	0.000	0.000	0.000
152	A	157	GLY	0	0.017	-0.005	23.493	0.483	0.483	0.000	0.000	0.000	0.000
153	A	158	ASN	0	-0.084	-0.044	21.205	-0.323	-0.323	0.000	0.000	0.000	0.000
154	A	159	SER	0	0.052	0.033	23.166	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	160	THR	0	-0.005	-0.006	25.243	-0.105	-0.105	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.901	-0.952	27.655	9.195	9.195	0.000	0.000	0.000	0.000
157	A	162	ARG	1	0.753	0.865	23.539	-11.648	-11.648	0.000	0.000	0.000	0.000
158	A	163	LEU	0	-0.044	0.008	28.674	-0.089	-0.089	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.807	0.883	30.673	-8.995	-8.995	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.881	-0.908	33.508	7.864	7.864	0.000	0.000	0.000	0.000
161	A	166	GLN	0	0.015	0.006	30.794	0.335	0.335	0.000	0.000	0.000	0.000
162	A	167	VAL	0	-0.047	-0.025	33.941	-0.223	-0.223	0.000	0.000	0.000	0.000
163	A	168	SER	0	-0.009	0.006	31.564	-0.098	-0.098	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.032	-0.013	32.436	-0.070	-0.070	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.862	-0.950	31.827	8.926	8.926	0.000	0.000	0.000	0.000
166	A	171	THR	0	-0.035	-0.024	33.581	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	172	ARG	1	0.886	0.941	31.259	-9.112	-9.112	0.000	0.000	0.000	0.000
168	A	173	MET	0	0.047	0.038	28.933	-0.138	-0.138	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.087	-0.068	28.320	0.145	0.145	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.056	0.046	24.966	-0.350	-0.350	0.000	0.000	0.000	0.000
171	A	176	PRO	0	0.005	0.001	24.741	0.197	0.197	0.000	0.000	0.000	0.000
172	A	177	GLY	0	-0.002	0.017	21.109	0.036	0.036	0.000	0.000	0.000	0.000
173	A	178	SER	0	0.061	0.019	18.682	-0.196	-0.196	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.036	0.014	13.017	0.363	0.363	0.000	0.000	0.000	0.000
175	A	180	SER	0	0.025	-0.005	14.075	0.823	0.823	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.014	0.014	16.007	0.094	0.094	0.000	0.000	0.000	0.000
177	A	182	MET	0	-0.095	-0.038	13.479	0.281	0.281	0.000	0.000	0.000	0.000
178	A	183	LEU	0	0.040	0.014	10.766	0.398	0.398	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.719	-0.827	13.621	13.647	13.647	0.000	0.000	0.000	0.000
180	A	185	LYS	1	0.845	0.913	17.033	-15.314	-15.314	0.000	0.000	0.000	0.000
181	A	186	LEU	0	-0.021	-0.004	9.918	-0.479	-0.479	0.000	0.000	0.000	0.000
182	A	187	LEU	0	0.028	0.011	12.937	0.142	0.142	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.914	0.954	15.165	-13.278	-13.278	0.000	0.000	0.000	0.000
184	A	189	ASP	-1	-0.887	-0.933	16.807	13.816	13.816	0.000	0.000	0.000	0.000
185	A	190	LYS	1	0.822	0.916	9.507	-23.937	-23.937	0.000	0.000	0.000	0.000
186	A	191	GLY	0	-0.021	-0.009	15.794	0.175	0.175	0.000	0.000	0.000	0.000
187	A	192	LYS	1	0.811	0.904	13.931	-17.639	-17.639	0.000	0.000	0.000	0.000
188	A	193	ASN	0	-0.075	-0.027	18.107	-0.725	-0.725	0.000	0.000	0.000	0.000
189	A	194	VAL	0	0.010	-0.004	17.607	0.638	0.638	0.000	0.000	0.000	0.000
190	A	195	SER	0	-0.009	-0.018	20.033	-0.785	-0.785	0.000	0.000	0.000	0.000
191	A	196	GLY	0	0.013	0.030	20.713	0.597	0.597	0.000	0.000	0.000	0.000
192	A	197	TYR	0	-0.047	-0.053	22.426	-0.461	-0.461	0.000	0.000	0.000	0.000
193	A	198	THR	0	0.026	0.000	24.964	0.407	0.407	0.000	0.000	0.000	0.000
194	A	199	VAL	0	-0.017	0.009	27.446	-0.377	-0.377	0.000	0.000	0.000	0.000
195	A	200	HIS	0	-0.018	-0.009	30.100	0.205	0.205	0.000	0.000	0.000	0.000
196	A	201	VAL	0	0.001	-0.006	31.453	-0.188	-0.188	0.000	0.000	0.000	0.000
197	A	202	PRO	0	0.054	0.033	34.358	0.020	0.020	0.000	0.000	0.000	0.000
198	A	203	HIS	0	0.024	0.015	36.059	0.172	0.172	0.000	0.000	0.000	0.000
199	A	204	TYR	0	-0.051	-0.039	37.079	0.120	0.120	0.000	0.000	0.000	0.000
200	A	205	VAL	0	0.015	0.016	36.272	-0.072	-0.072	0.000	0.000	0.000	0.000
201	A	206	SER	0	-0.029	-0.034	32.803	0.222	0.222	0.000	0.000	0.000	0.000
202	A	207	ALA	0	0.027	0.023	32.297	0.282	0.282	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.018	0.004	33.125	0.127	0.127	0.000	0.000	0.000	0.000
204	A	209	PRO	0	-0.004	-0.016	32.456	0.119	0.119	0.000	0.000	0.000	0.000
205	A	210	TYR	0	0.029	0.013	32.793	-0.336	-0.336	0.000	0.000	0.000	0.000
206	A	211	PRO	0	0.044	0.012	32.673	0.124	0.124	0.000	0.000	0.000	0.000
207	A	212	ALA	0	0.017	0.017	33.244	0.100	0.100	0.000	0.000	0.000	0.000
208	A	213	ALA	0	0.006	0.004	31.059	0.041	0.041	0.000	0.000	0.000	0.000
209	A	214	THR	0	0.044	0.012	27.781	0.192	0.192	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.015	0.004	29.302	0.196	0.196	0.000	0.000	0.000	0.000
211	A	216	LYS	1	0.844	0.920	31.348	-8.137	-8.137	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.001	0.013	25.332	0.072	0.072	0.000	0.000	0.000	0.000
213	A	218	LEU	0	0.011	0.002	25.245	0.185	0.185	0.000	0.000	0.000	0.000
214	A	219	GLN	0	0.002	-0.009	27.943	0.049	0.049	0.000	0.000	0.000	0.000
215	A	220	SER	0	0.002	-0.014	27.932	-0.080	-0.080	0.000	0.000	0.000	0.000
216	A	221	ILE	0	0.002	0.024	23.001	0.133	0.133	0.000	0.000	0.000	0.000
217	A	222	ALA	0	0.000	0.003	26.222	0.074	0.074	0.000	0.000	0.000	0.000
218	A	223	ASP	-1	-0.793	-0.884	28.796	8.730	8.730	0.000	0.000	0.000	0.000
219	A	224	SER	0	-0.056	-0.040	26.543	0.071	0.071	0.000	0.000	0.000	0.000
220	A	225	ALA	0	0.006	-0.007	23.945	0.276	0.276	0.000	0.000	0.000	0.000
221	A	226	ASP	-1	-0.920	-0.939	25.725	9.630	9.630	0.000	0.000	0.000	0.000
222	A	227	LEU	0	0.000	0.017	23.632	0.199	0.199	0.000	0.000	0.000	0.000
223	A	228	ASN	0	-0.028	-0.019	28.312	-0.264	-0.264	0.000	0.000	0.000	0.000
224	A	229	LEU	0	0.036	0.013	25.813	0.102	0.102	0.000	0.000	0.000	0.000
225	A	230	PRO	0	0.011	0.014	29.175	-0.344	-0.344	0.000	0.000	0.000	0.000
226	A	231	LEU	0	0.036	0.016	29.408	0.070	0.070	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.022	0.009	32.986	-0.088	-0.088	0.000	0.000	0.000	0.000
228	A	233	ALA	0	-0.046	-0.024	33.743	-0.236	-0.236	0.000	0.000	0.000	0.000
229	A	234	LEU	0	0.046	0.023	29.994	-0.099	-0.099	0.000	0.000	0.000	0.000
230	A	235	GLU	-1	-0.890	-0.946	34.633	7.601	7.601	0.000	0.000	0.000	0.000
231	A	236	ARG	1	0.929	0.962	37.865	-7.686	-7.686	0.000	0.000	0.000	0.000
232	A	237	ASP	-1	-0.805	-0.891	35.956	7.774	7.774	0.000	0.000	0.000	0.000
233	A	238	ALA	0	0.000	0.003	36.853	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	239	GLU	-1	-0.840	-0.904	38.392	6.544	6.544	0.000	0.000	0.000	0.000
235	A	240	LYS	1	0.734	0.861	37.687	-7.837	-7.837	0.000	0.000	0.000	0.000
236	A	241	VAL	0	0.019	0.007	37.752	-0.114	-0.114	0.000	0.000	0.000	0.000
237	A	242	HIS	0	0.016	0.006	40.812	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.800	0.888	42.941	-6.687	-6.687	0.000	0.000	0.000	0.000
239	A	244	GLN	0	0.057	0.031	41.940	0.040	0.040	0.000	0.000	0.000	0.000
240	A	245	LEU	0	0.006	-0.008	40.618	-0.037	-0.037	0.000	0.000	0.000	0.000
241	A	246	MET	0	-0.073	-0.020	44.712	-0.043	-0.043	0.000	0.000	0.000	0.000
242	A	247	GLU	-1	-0.846	-0.935	47.993	6.193	6.193	0.000	0.000	0.000	0.000
243	A	248	GLN	0	0.018	0.016	44.084	-0.030	-0.030	0.000	0.000	0.000	0.000
244	A	249	THR	0	-0.061	-0.040	47.747	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	250	GLU	-1	-1.011	-1.008	49.571	5.601	5.601	0.000	0.000	0.000	0.000
246	A	251	GLU	-1	-0.948	-0.967	50.239	5.877	5.877	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.013	-0.007	50.554	-0.093	-0.093	0.000	0.000	0.000	0.000
248	A	253	SER	0	0.007	-0.005	52.102	0.034	0.034	0.000	0.000	0.000	0.000
249	A	254	GLU	-1	-0.987	-0.995	50.381	5.961	5.961	0.000	0.000	0.000	0.000
250	A	255	ILE	0	0.037	0.014	46.499	0.048	0.048	0.000	0.000	0.000	0.000
251	A	256	GLN	0	0.012	0.016	48.788	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	257	ARG	1	0.908	0.963	51.099	-5.511	-5.511	0.000	0.000	0.000	0.000
253	A	258	VAL	0	-0.012	-0.003	45.351	0.019	0.019	0.000	0.000	0.000	0.000
254	A	259	VAL	0	0.018	0.007	45.542	0.085	0.085	0.000	0.000	0.000	0.000
255	A	260	GLY	0	0.049	0.022	47.319	0.039	0.039	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.055	-0.028	48.553	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.005	-0.005	42.564	0.053	0.053	0.000	0.000	0.000	0.000
258	A	263	GLU	-1	-0.810	-0.861	45.221	6.248	6.248	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.026	-0.016	47.225	-0.054	-0.054	0.000	0.000	0.000	0.000
260	A	265	GLN	0	-0.034	-0.012	42.809	-0.051	-0.051	0.000	0.000	0.000	0.000
261	A	266	TYR	0	-0.008	-0.031	39.957	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	ASP	-1	-0.775	-0.870	44.418	6.261	6.261	0.000	0.000	0.000	0.000
263	A	268	SER	0	-0.038	-0.007	47.399	-0.055	-0.055	0.000	0.000	0.000	0.000
264	A	269	GLU	-1	-0.834	-0.896	43.029	6.658	6.658	0.000	0.000	0.000	0.000
265	A	270	LEU	0	-0.019	0.006	42.659	0.040	0.040	0.000	0.000	0.000	0.000
266	A	271	GLU	-1	-0.922	-0.948	44.562	5.956	5.956	0.000	0.000	0.000	0.000
267	A	272	ARG	1	0.837	0.892	45.796	-6.425	-6.425	0.000	0.000	0.000	0.000
268	A	273	TYR	0	-0.074	-0.031	39.665	-0.074	-0.074	0.000	0.000	0.000	0.000
269	A	274	ARG	1	0.820	0.904	43.008	-6.148	-6.148	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)