FMO DATABASE

FMODB ID: JLYV9

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	OptH
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	-3473139.292207
FMO2-HF: Nuclear repulsion	3367757.977589
FMO2-HF: Total energy	-105381.314618
FMO2-MP2: Total energy	-105687.503417

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.
197.013	204.133	1.287	-3.416	-4.991	0.018

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 : -0.944 / q_NPA : -0.976

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	-0.057	-0.026	2.716	-18.474	-14.016	0.600	-2.318	-2.740	0.020
4	A	9	TYR	0	-0.009	-0.003	2.581	-8.213	-6.479	0.515	-0.694	-1.555	-0.004
5	A	10	GLU	-1	-0.881	-0.919	4.705	45.939	45.926	-0.001	-0.012	0.027	0.000
6	A	11	LEU	0	-0.061	-0.050	6.616	-3.157	-3.157	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.906	-0.938	8.649	20.499	20.499	0.000	0.000	0.000	0.000
8	A	13	TYR	0	-0.065	-0.024	12.393	0.005	0.005	0.000	0.000	0.000	0.000
9	A	14	PRO	0	-0.035	-0.042	14.651	-0.791	-0.791	0.000	0.000	0.000	0.000
10	A	15	SER	0	0.033	0.009	13.908	0.649	0.649	0.000	0.000	0.000	0.000
11	A	16	PRO	0	-0.018	0.005	14.490	-1.159	-1.159	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.877	-0.949	17.444	15.185	15.185	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.015	0.002	15.694	-0.340	-0.340	0.000	0.000	0.000	0.000
14	A	19	SER	0	-0.072	-0.016	19.180	-0.569	-0.569	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.077	0.018	22.261	-0.266	-0.266	0.000	0.000	0.000	0.000
16	A	21	GLN	0	-0.042	-0.023	25.364	0.204	0.204	0.000	0.000	0.000	0.000
17	A	22	THR	0	-0.016	-0.001	26.906	-0.302	-0.302	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.024	-0.010	26.132	0.388	0.388	0.000	0.000	0.000	0.000
19	A	24	GLY	0	-0.001	0.004	23.956	-0.169	-0.169	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.013	0.009	20.044	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	26	PRO	0	0.030	0.026	17.477	-0.623	-0.623	0.000	0.000	0.000	0.000
22	A	27	THR	0	0.037	0.009	18.988	0.248	0.248	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.045	-0.016	12.998	0.202	0.202	0.000	0.000	0.000	0.000
24	A	29	ILE	0	0.026	0.008	17.277	-0.383	-0.383	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.001	-0.008	14.268	0.774	0.774	0.000	0.000	0.000	0.000
26	A	31	ALA	0	-0.008	-0.024	16.855	-0.806	-0.806	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.024	-0.011	13.567	0.366	0.366	0.000	0.000	0.000	0.000
28	A	33	GLN	0	-0.036	-0.032	17.753	-0.738	-0.738	0.000	0.000	0.000	0.000
29	A	34	GLY	0	-0.002	-0.015	19.609	0.718	0.718	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.057	-0.025	20.548	-0.255	-0.255	0.000	0.000	0.000	0.000
31	A	36	ALA	0	-0.040	-0.027	22.463	-0.497	-0.497	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.719	-0.858	23.957	12.035	12.035	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.038	-0.014	26.579	-0.314	-0.314	0.000	0.000	0.000	0.000
34	A	39	GLY	0	0.018	-0.013	29.914	0.086	0.086	0.000	0.000	0.000	0.000
35	A	40	HIS	1	0.819	0.911	28.094	-9.929	-9.929	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.070	0.030	27.894	0.179	0.179	0.000	0.000	0.000	0.000
37	A	42	VAL	0	0.045	0.063	21.446	0.034	0.034	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.811	-0.917	23.029	11.536	11.536	0.000	0.000	0.000	0.000
39	A	44	SER	0	-0.022	-0.015	24.057	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	45	SER	0	-0.056	-0.049	24.220	-0.237	-0.237	0.000	0.000	0.000	0.000
41	A	46	SER	0	-0.010	-0.018	20.895	0.052	0.052	0.000	0.000	0.000	0.000
42	A	47	SER	0	0.053	0.022	22.823	0.061	0.061	0.000	0.000	0.000	0.000
43	A	48	HIS	0	-0.023	-0.007	25.078	-0.285	-0.285	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.029	-0.035	23.462	-0.164	-0.164	0.000	0.000	0.000	0.000
45	A	50	MET	0	-0.038	-0.026	19.507	0.105	0.105	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.926	-0.958	24.586	10.731	10.731	0.000	0.000	0.000	0.000
47	A	52	ALA	0	-0.102	-0.036	28.087	-0.325	-0.325	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.044	-0.019	25.900	-0.282	-0.282	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.934	-0.958	25.614	11.221	11.221	0.000	0.000	0.000	0.000
50	A	55	HIS	0	-0.036	-0.020	20.550	0.513	0.513	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.874	0.934	18.887	-13.092	-13.092	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.044	0.034	13.642	0.120	0.120	0.000	0.000	0.000	0.000
53	A	58	ILE	0	-0.023	-0.007	10.729	0.164	0.164	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.010	-0.002	7.991	1.994	1.994	0.000	0.000	0.000	0.000
55	A	60	SER	0	0.026	0.024	9.744	-2.248	-2.248	0.000	0.000	0.000	0.000
56	A	61	PHE	0	-0.042	-0.030	5.549	3.291	3.291	0.000	0.000	0.000	0.000
57	A	62	ASN	0	0.041	0.015	8.148	-4.702	-4.702	0.000	0.000	0.000	0.000
58	A	63	ASN	0	0.033	-0.019	9.896	1.195	1.195	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.880	-0.913	12.792	18.415	18.415	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.999	-1.001	7.841	29.790	29.790	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.017	-0.022	7.980	-0.372	-0.372	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.024	0.013	11.755	-1.267	-1.267	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.898	-0.944	15.495	13.678	13.678	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.028	-0.033	15.994	-1.155	-1.155	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.846	0.924	20.700	-11.900	-11.900	0.000	0.000	0.000	0.000
66	A	71	SER	0	-0.031	-0.016	21.784	-0.508	-0.508	0.000	0.000	0.000	0.000
67	A	72	ARG	1	0.891	0.960	17.955	-15.129	-15.129	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.838	0.909	22.649	-11.517	-11.517	0.000	0.000	0.000	0.000
69	A	74	PRO	0	0.054	0.042	20.875	-0.457	-0.457	0.000	0.000	0.000	0.000
70	A	75	VAL	0	0.050	0.019	23.816	-0.221	-0.221	0.000	0.000	0.000	0.000
71	A	76	VAL	0	-0.012	0.008	26.667	0.273	0.273	0.000	0.000	0.000	0.000
72	A	77	VAL	0	-0.049	-0.025	28.962	-0.336	-0.336	0.000	0.000	0.000	0.000
73	A	78	ILE	0	-0.027	-0.014	31.931	0.080	0.080	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.978	-0.996	34.802	8.361	8.361	0.000	0.000	0.000	0.000
75	A	80	HIS	0	-0.013	-0.011	37.461	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	81	ASN	0	-0.101	-0.060	39.348	-0.080	-0.080	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.872	-0.913	34.615	8.852	8.852	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.021	-0.017	29.726	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	84	THR	0	0.000	-0.007	31.705	0.179	0.179	0.000	0.000	0.000	0.000
80	A	85	SER	0	-0.005	0.000	28.030	0.447	0.447	0.000	0.000	0.000	0.000
81	A	86	MET	0	-0.018	-0.013	22.965	-0.311	-0.311	0.000	0.000	0.000	0.000
82	A	87	ASP	-1	-0.857	-0.928	22.405	13.611	13.611	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.923	-0.966	18.033	16.256	16.256	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.100	-0.048	17.932	0.884	0.884	0.000	0.000	0.000	0.000
85	A	90	ASN	0	0.051	0.029	14.569	1.757	1.757	0.000	0.000	0.000	0.000
86	A	91	LEU	0	-0.007	0.018	10.873	-0.607	-0.607	0.000	0.000	0.000	0.000
87	A	92	GLY	0	0.019	0.005	12.134	1.765	1.765	0.000	0.000	0.000	0.000
88	A	93	LEU	0	-0.025	-0.013	10.344	-0.950	-0.950	0.000	0.000	0.000	0.000
89	A	94	HIS	0	0.046	0.009	12.877	0.239	0.239	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.024	-0.011	16.142	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.001	-0.004	18.283	-0.262	-0.262	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.798	0.907	21.785	-12.780	-12.780	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.711	-0.844	25.088	10.244	10.244	0.000	0.000	0.000	0.000
94	A	99	ASN	0	0.003	-0.015	27.928	0.079	0.079	0.000	0.000	0.000	0.000
95	A	100	ASP	-1	-0.940	-0.953	30.777	8.828	8.828	0.000	0.000	0.000	0.000
96	A	101	ASN	0	-0.088	-0.057	27.735	0.154	0.154	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.906	0.951	25.907	-10.446	-10.446	0.000	0.000	0.000	0.000
98	A	103	PRO	0	-0.055	-0.021	21.225	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	104	PHE	0	-0.025	-0.006	20.611	-0.087	-0.087	0.000	0.000	0.000	0.000
100	A	105	LEU	0	0.007	0.000	14.174	0.307	0.307	0.000	0.000	0.000	0.000
101	A	106	MET	0	-0.003	0.013	16.740	-0.704	-0.704	0.000	0.000	0.000	0.000
102	A	107	LEU	0	-0.012	0.003	10.819	0.811	0.811	0.000	0.000	0.000	0.000
103	A	108	SER	0	-0.023	-0.012	14.488	-1.035	-1.035	0.000	0.000	0.000	0.000
104	A	109	GLY	0	0.091	0.044	15.642	0.833	0.833	0.000	0.000	0.000	0.000
105	A	110	PRO	0	-0.038	-0.009	15.354	-0.595	-0.595	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.843	-0.950	15.089	15.711	15.711	0.000	0.000	0.000	0.000
107	A	112	PRO	0	-0.003	-0.004	11.330	-0.509	-0.509	0.000	0.000	0.000	0.000
108	A	113	ASP	-1	-0.775	-0.876	14.057	14.598	14.598	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.086	-0.033	12.755	-0.446	-0.446	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.850	0.905	8.170	-26.842	-26.842	0.000	0.000	0.000	0.000
111	A	116	TRP	0	0.007	0.002	9.159	1.837	1.837	0.000	0.000	0.000	0.000
112	A	117	GLY	0	0.007	0.010	9.969	0.282	0.282	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.841	-0.916	5.048	32.855	32.855	0.000	0.000	0.000	0.000
114	A	119	PHE	0	0.030	0.013	5.262	3.138	3.138	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.003	-0.014	6.876	0.310	0.310	0.000	0.000	0.000	0.000
116	A	121	ASN	0	-0.008	-0.023	5.621	-2.622	-2.622	0.000	0.000	0.000	0.000
117	A	122	ALA	0	0.018	0.023	2.803	-0.188	0.444	0.174	-0.340	-0.467	0.002
118	A	123	VAL	0	0.034	0.012	3.979	-0.981	-0.896	0.000	-0.017	-0.068	0.000
119	A	124	VAL	0	-0.036	-0.035	7.519	-1.491	-1.491	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.897	-0.934	4.273	38.553	38.777	-0.001	-0.035	-0.188	0.000
121	A	126	LEU	0	-0.050	-0.023	6.159	-1.572	-1.572	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.015	0.004	8.412	-1.967	-1.967	0.000	0.000	0.000	0.000
123	A	128	GLU	-1	-0.918	-0.949	10.480	21.294	21.294	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.910	0.960	8.431	-31.757	-31.757	0.000	0.000	0.000	0.000
125	A	130	PHE	0	-0.038	-0.028	10.095	-0.808	-0.808	0.000	0.000	0.000	0.000
126	A	131	GLY	0	-0.012	0.004	14.053	-1.268	-1.268	0.000	0.000	0.000	0.000
127	A	132	VAL	0	-0.039	-0.016	14.193	-1.103	-1.103	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.851	-0.901	16.492	12.454	12.454	0.000	0.000	0.000	0.000
129	A	134	ASN	0	0.044	0.021	19.044	-0.246	-0.246	0.000	0.000	0.000	0.000
130	A	135	THR	0	0.034	0.026	14.946	0.788	0.788	0.000	0.000	0.000	0.000
131	A	136	ILE	0	-0.009	0.005	17.894	-0.413	-0.413	0.000	0.000	0.000	0.000
132	A	137	CYS	0	-0.030	-0.004	17.376	0.769	0.769	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.016	-0.004	19.576	-0.661	-0.661	0.000	0.000	0.000	0.000
134	A	139	TYR	0	-0.033	-0.040	19.948	0.499	0.499	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.020	0.013	24.458	-0.360	-0.360	0.000	0.000	0.000	0.000
136	A	141	ALA	0	0.009	0.001	27.747	0.096	0.096	0.000	0.000	0.000	0.000
137	A	142	PRO	0	-0.008	-0.002	30.016	-0.250	-0.250	0.000	0.000	0.000	0.000
138	A	143	MET	0	-0.016	-0.017	31.521	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.023	-0.003	35.943	-0.085	-0.085	0.000	0.000	0.000	0.000
140	A	145	VAL	0	0.006	-0.001	37.529	-0.121	-0.121	0.000	0.000	0.000	0.000
141	A	146	PRO	0	0.019	0.012	40.446	0.051	0.051	0.000	0.000	0.000	0.000
142	A	147	HIS	0	0.055	0.056	40.999	0.200	0.200	0.000	0.000	0.000	0.000
143	A	148	THR	0	-0.056	-0.036	42.005	0.045	0.045	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.766	0.894	42.868	-6.505	-6.505	0.000	0.000	0.000	0.000
145	A	150	PRO	0	0.016	0.014	40.428	0.136	0.136	0.000	0.000	0.000	0.000
146	A	151	THR	0	0.007	0.010	34.088	0.043	0.043	0.000	0.000	0.000	0.000
147	A	152	VAL	0	0.036	0.020	34.765	0.007	0.007	0.000	0.000	0.000	0.000
148	A	153	VAL	0	0.009	0.001	29.316	0.141	0.141	0.000	0.000	0.000	0.000
149	A	154	THR	0	-0.019	-0.024	30.626	-0.123	-0.123	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.008	-0.010	27.368	0.333	0.333	0.000	0.000	0.000	0.000
151	A	156	HIS	0	-0.010	-0.001	22.164	-0.694	-0.694	0.000	0.000	0.000	0.000
152	A	157	GLY	0	0.001	-0.011	23.612	0.475	0.475	0.000	0.000	0.000	0.000
153	A	158	ASN	0	-0.097	-0.059	21.213	-0.453	-0.453	0.000	0.000	0.000	0.000
154	A	159	SER	0	0.004	-0.008	22.504	-0.223	-0.223	0.000	0.000	0.000	0.000
155	A	160	THR	0	0.044	0.003	25.453	-0.157	-0.157	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.904	-0.941	27.846	9.063	9.063	0.000	0.000	0.000	0.000
157	A	162	ARG	1	0.704	0.843	23.947	-11.847	-11.847	0.000	0.000	0.000	0.000
158	A	163	LEU	0	-0.021	0.023	28.695	-0.060	-0.060	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.938	0.972	30.656	-8.644	-8.644	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.923	-0.943	34.164	7.891	7.891	0.000	0.000	0.000	0.000
161	A	166	GLN	0	0.004	0.021	31.004	0.221	0.221	0.000	0.000	0.000	0.000
162	A	167	VAL	0	-0.037	-0.017	33.988	-0.169	-0.169	0.000	0.000	0.000	0.000
163	A	168	SER	0	-0.006	-0.002	31.591	-0.062	-0.062	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.028	-0.002	32.200	-0.086	-0.086	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.892	-0.973	31.237	9.058	9.058	0.000	0.000	0.000	0.000
166	A	171	THR	0	-0.037	-0.036	33.029	0.095	0.095	0.000	0.000	0.000	0.000
167	A	172	ARG	1	0.942	0.986	31.154	-9.023	-9.023	0.000	0.000	0.000	0.000
168	A	173	MET	0	0.038	0.020	29.241	-0.228	-0.228	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.092	-0.045	28.323	0.257	0.257	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.053	0.030	24.441	-0.327	-0.327	0.000	0.000	0.000	0.000
171	A	176	PRO	0	-0.006	-0.001	24.763	0.230	0.230	0.000	0.000	0.000	0.000
172	A	177	GLY	0	0.001	0.020	20.828	0.068	0.068	0.000	0.000	0.000	0.000
173	A	178	SER	0	0.093	0.038	18.711	-0.048	-0.048	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.038	0.023	13.158	0.281	0.281	0.000	0.000	0.000	0.000
175	A	180	SER	0	0.025	-0.015	14.098	0.788	0.788	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.014	0.022	15.956	0.004	0.004	0.000	0.000	0.000	0.000
177	A	182	MET	0	-0.077	-0.026	13.296	0.195	0.195	0.000	0.000	0.000	0.000
178	A	183	LEU	0	0.033	0.010	10.602	0.292	0.292	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.758	-0.836	13.511	13.354	13.354	0.000	0.000	0.000	0.000
180	A	185	LYS	1	0.851	0.930	16.940	-14.551	-14.551	0.000	0.000	0.000	0.000
181	A	186	LEU	0	-0.015	0.007	9.975	-0.460	-0.460	0.000	0.000	0.000	0.000
182	A	187	LEU	0	0.043	0.004	12.824	0.109	0.109	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.931	0.973	15.317	-12.969	-12.969	0.000	0.000	0.000	0.000
184	A	189	ASP	-1	-0.919	-0.973	16.821	13.862	13.862	0.000	0.000	0.000	0.000
185	A	190	LYS	1	0.892	0.958	11.103	-22.194	-22.194	0.000	0.000	0.000	0.000
186	A	191	GLY	0	-0.051	-0.012	16.592	0.063	0.063	0.000	0.000	0.000	0.000
187	A	192	LYS	1	0.826	0.908	13.688	-18.698	-18.698	0.000	0.000	0.000	0.000
188	A	193	ASN	0	-0.050	-0.011	18.391	-0.777	-0.777	0.000	0.000	0.000	0.000
189	A	194	VAL	0	-0.025	-0.025	17.380	0.721	0.721	0.000	0.000	0.000	0.000
190	A	195	SER	0	-0.015	-0.012	19.850	-0.737	-0.737	0.000	0.000	0.000	0.000
191	A	196	GLY	0	0.021	0.023	20.959	0.615	0.615	0.000	0.000	0.000	0.000
192	A	197	TYR	0	-0.022	-0.033	22.811	-0.455	-0.455	0.000	0.000	0.000	0.000
193	A	198	THR	0	0.021	-0.001	25.303	0.394	0.394	0.000	0.000	0.000	0.000
194	A	199	VAL	0	-0.005	0.007	27.600	-0.377	-0.377	0.000	0.000	0.000	0.000
195	A	200	HIS	0	-0.047	-0.011	30.312	0.231	0.231	0.000	0.000	0.000	0.000
196	A	201	VAL	0	0.008	-0.003	31.710	-0.200	-0.200	0.000	0.000	0.000	0.000
197	A	202	PRO	0	0.043	0.035	34.545	0.030	0.030	0.000	0.000	0.000	0.000
198	A	203	HIS	0	0.055	0.019	36.202	0.172	0.172	0.000	0.000	0.000	0.000
199	A	204	TYR	0	-0.072	-0.090	37.284	0.094	0.094	0.000	0.000	0.000	0.000
200	A	205	VAL	0	0.019	0.013	36.682	-0.075	-0.075	0.000	0.000	0.000	0.000
201	A	206	SER	0	-0.018	-0.018	33.092	0.220	0.220	0.000	0.000	0.000	0.000
202	A	207	ALA	0	0.021	0.023	32.691	0.272	0.272	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.027	-0.010	33.781	0.102	0.102	0.000	0.000	0.000	0.000
204	A	209	PRO	0	-0.024	-0.014	32.865	0.080	0.080	0.000	0.000	0.000	0.000
205	A	210	TYR	0	0.050	0.018	33.146	-0.349	-0.349	0.000	0.000	0.000	0.000
206	A	211	PRO	0	0.036	0.019	33.329	0.170	0.170	0.000	0.000	0.000	0.000
207	A	212	ALA	0	0.021	0.017	33.744	0.129	0.129	0.000	0.000	0.000	0.000
208	A	213	ALA	0	-0.004	0.005	31.383	0.037	0.037	0.000	0.000	0.000	0.000
209	A	214	THR	0	0.045	0.014	28.382	0.189	0.189	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.009	0.005	29.851	0.233	0.233	0.000	0.000	0.000	0.000
211	A	216	LYS	1	0.889	0.944	31.851	-8.275	-8.275	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.006	0.007	25.689	0.101	0.101	0.000	0.000	0.000	0.000
213	A	218	LEU	0	0.011	0.000	25.775	0.222	0.222	0.000	0.000	0.000	0.000
214	A	219	GLN	0	0.002	-0.011	28.485	0.072	0.072	0.000	0.000	0.000	0.000
215	A	220	SER	0	0.000	-0.007	28.320	-0.115	-0.115	0.000	0.000	0.000	0.000
216	A	221	ILE	0	-0.005	0.012	23.523	0.114	0.114	0.000	0.000	0.000	0.000
217	A	222	ALA	0	-0.027	-0.005	26.683	0.141	0.141	0.000	0.000	0.000	0.000
218	A	223	ASP	-1	-0.853	-0.938	29.219	9.129	9.129	0.000	0.000	0.000	0.000
219	A	224	SER	0	-0.012	-0.007	26.958	0.199	0.199	0.000	0.000	0.000	0.000
220	A	225	ALA	0	-0.063	-0.036	24.308	0.265	0.265	0.000	0.000	0.000	0.000
221	A	226	ASP	-1	-0.999	-0.992	26.145	9.727	9.727	0.000	0.000	0.000	0.000
222	A	227	LEU	0	-0.038	-0.016	24.055	0.201	0.201	0.000	0.000	0.000	0.000
223	A	228	ASN	0	-0.016	-0.013	28.693	-0.345	-0.345	0.000	0.000	0.000	0.000
224	A	229	LEU	0	0.014	-0.007	26.667	0.165	0.165	0.000	0.000	0.000	0.000
225	A	230	PRO	0	0.006	0.027	29.928	-0.389	-0.389	0.000	0.000	0.000	0.000
226	A	231	LEU	0	0.057	0.008	30.233	0.122	0.122	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.034	0.007	33.891	-0.114	-0.114	0.000	0.000	0.000	0.000
228	A	233	ALA	0	-0.051	-0.038	34.903	-0.188	-0.188	0.000	0.000	0.000	0.000
229	A	234	LEU	0	0.079	0.045	30.736	-0.090	-0.090	0.000	0.000	0.000	0.000
230	A	235	GLU	-1	-0.908	-0.944	35.445	7.580	7.580	0.000	0.000	0.000	0.000
231	A	236	ARG	1	0.936	0.973	38.558	-7.888	-7.888	0.000	0.000	0.000	0.000
232	A	237	ASP	-1	-0.928	-0.962	35.397	8.187	8.187	0.000	0.000	0.000	0.000
233	A	238	ALA	0	-0.025	-0.027	37.632	-0.071	-0.071	0.000	0.000	0.000	0.000
234	A	239	GLU	-1	-0.923	-0.971	39.077	6.760	6.760	0.000	0.000	0.000	0.000
235	A	240	LYS	1	0.863	0.939	40.733	-7.415	-7.415	0.000	0.000	0.000	0.000
236	A	241	VAL	0	0.025	0.014	38.334	-0.127	-0.127	0.000	0.000	0.000	0.000
237	A	242	HIS	0	0.043	0.031	41.294	0.003	0.003	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.940	0.968	43.454	-6.741	-6.741	0.000	0.000	0.000	0.000
239	A	244	GLN	0	0.046	0.016	42.463	-0.029	-0.029	0.000	0.000	0.000	0.000
240	A	245	LEU	0	-0.020	-0.008	40.744	-0.043	-0.043	0.000	0.000	0.000	0.000
241	A	246	MET	0	-0.049	-0.025	45.233	-0.049	-0.049	0.000	0.000	0.000	0.000
242	A	247	GLU	-1	-0.928	-0.955	48.449	6.079	6.079	0.000	0.000	0.000	0.000
243	A	248	GLN	0	-0.017	-0.014	44.063	-0.061	-0.061	0.000	0.000	0.000	0.000
244	A	249	THR	0	-0.028	-0.021	48.322	0.010	0.010	0.000	0.000	0.000	0.000
245	A	250	GLU	-1	-0.989	-0.994	49.981	5.696	5.696	0.000	0.000	0.000	0.000
246	A	251	GLU	-1	-0.994	-0.975	51.399	5.807	5.807	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.029	-0.015	50.917	-0.103	-0.103	0.000	0.000	0.000	0.000
248	A	253	SER	0	0.029	-0.007	52.713	0.039	0.039	0.000	0.000	0.000	0.000
249	A	254	GLU	-1	-1.009	-0.999	50.585	5.938	5.938	0.000	0.000	0.000	0.000
250	A	255	ILE	0	0.018	0.005	47.275	0.046	0.046	0.000	0.000	0.000	0.000
251	A	256	GLN	0	0.048	0.029	49.098	0.032	0.032	0.000	0.000	0.000	0.000
252	A	257	ARG	1	0.942	0.986	51.462	-5.515	-5.515	0.000	0.000	0.000	0.000
253	A	258	VAL	0	-0.014	-0.009	45.789	0.021	0.021	0.000	0.000	0.000	0.000
254	A	259	VAL	0	0.023	0.012	46.002	0.098	0.098	0.000	0.000	0.000	0.000
255	A	260	GLY	0	0.038	0.018	47.666	0.041	0.041	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.057	-0.034	48.748	-0.029	-0.029	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.017	-0.011	42.616	0.030	0.030	0.000	0.000	0.000	0.000
258	A	263	GLU	-1	-0.864	-0.924	45.631	6.224	6.224	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.008	0.001	47.523	0.007	0.007	0.000	0.000	0.000	0.000
260	A	265	GLN	0	-0.023	-0.018	43.467	0.021	0.021	0.000	0.000	0.000	0.000
261	A	266	TYR	0	0.007	-0.016	40.233	0.016	0.016	0.000	0.000	0.000	0.000
262	A	267	ASP	-1	-0.814	-0.917	44.674	6.362	6.362	0.000	0.000	0.000	0.000
263	A	268	SER	0	-0.005	-0.011	47.471	-0.084	-0.084	0.000	0.000	0.000	0.000
264	A	269	GLU	-1	-1.015	-1.011	43.075	6.820	6.820	0.000	0.000	0.000	0.000
265	A	270	LEU	0	-0.015	0.036	43.562	0.101	0.101	0.000	0.000	0.000	0.000
266	A	271	GLU	-1	-1.020	-1.014	44.783	5.916	5.916	0.000	0.000	0.000	0.000
267	A	272	ARG	1	0.934	0.952	47.491	-6.314	-6.314	0.000	0.000	0.000	0.000
268	A	273	TYR	0	-0.068	-0.029	40.033	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	274	ARG	1	0.941	0.995	43.239	-6.325	-6.325	0.000	0.000	0.000	0.000

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