FMO DATABASE

FMODB ID: N95MQ

Calculation Name: 2P0L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P0L

Chain ID: A

ChEMBL ID:

UniProt ID:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3845962.754898
FMO2-HF: Nuclear repulsion	3738151.236196
FMO2-HF: Total energy	-107811.518701
FMO2-MP2: Total energy	-108124.186782

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:4:GLU)

Summations of interaction energy for fragment #1(A:4:GLU)

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.
141.319	146.213	17.417	-11.053	-11.261	-0.036

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.932 / q_NPA : -0.980

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	6	GLN	0	0.009	-0.010	2.719	-24.158	-18.564	0.366	-2.821	-3.140	0.027
4	A	7	ASP	-1	-0.841	-0.911	1.798	43.122	37.695	16.471	-6.069	-4.975	-0.053
5	A	8	LEU	0	-0.078	-0.058	4.822	-3.710	-3.499	-0.001	-0.024	-0.186	0.000
6	A	9	ALA	0	0.008	-0.001	7.139	-2.411	-2.411	0.000	0.000	0.000	0.000
7	A	10	GLN	0	-0.069	-0.030	9.317	-2.872	-2.872	0.000	0.000	0.000	0.000
8	A	11	LEU	0	-0.062	-0.015	11.372	-1.613	-1.613	0.000	0.000	0.000	0.000
9	A	12	PRO	0	-0.024	-0.006	13.098	0.404	0.404	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.049	0.019	12.677	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.081	-0.072	15.467	-0.604	-0.604	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.019	0.004	17.277	0.214	0.214	0.000	0.000	0.000	0.000
13	A	16	PHE	0	-0.005	-0.019	20.032	-0.700	-0.700	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.947	0.982	22.055	-11.518	-11.518	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.847	-0.938	23.705	9.687	9.687	0.000	0.000	0.000	0.000
16	A	19	TYR	0	-0.025	-0.031	25.508	0.216	0.216	0.000	0.000	0.000	0.000
17	A	20	VAL	0	-0.017	0.004	27.620	-0.249	-0.249	0.000	0.000	0.000	0.000
18	A	21	THR	0	0.011	-0.011	29.898	0.068	0.068	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.845	-0.916	33.007	7.543	7.543	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.005	0.004	34.174	0.186	0.186	0.000	0.000	0.000	0.000
21	A	24	GLN	0	-0.020	-0.001	35.201	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.941	-0.978	32.464	8.371	8.371	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.009	-0.004	30.811	0.369	0.369	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.888	-0.944	29.631	9.099	9.099	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.826	0.911	28.306	-9.385	-9.385	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.033	0.015	24.305	0.178	0.178	0.000	0.000	0.000	0.000
27	A	30	PHE	0	0.031	0.005	23.733	0.341	0.341	0.000	0.000	0.000	0.000
28	A	31	ILE	0	-0.029	0.000	25.350	0.160	0.160	0.000	0.000	0.000	0.000
29	A	32	TRP	0	0.058	0.016	23.886	0.087	0.087	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.040	-0.006	19.900	0.457	0.457	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.905	-0.955	21.492	11.263	11.263	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.005	0.004	23.597	0.090	0.090	0.000	0.000	0.000	0.000
33	A	36	PHE	0	0.046	0.004	19.507	0.082	0.082	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.007	0.005	17.469	0.323	0.323	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.790	0.905	19.986	-10.607	-10.607	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.767	-0.888	21.417	11.034	11.034	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.033	0.026	15.207	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.088	-0.081	17.761	0.389	0.389	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.702	0.837	19.961	-10.616	-10.616	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.040	-0.015	20.661	-0.240	-0.240	0.000	0.000	0.000	0.000
41	A	44	ASN	0	-0.030	-0.010	16.384	0.272	0.272	0.000	0.000	0.000	0.000
42	A	45	GLN	0	0.029	0.012	15.908	0.703	0.703	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.891	-0.947	15.302	13.262	13.262	0.000	0.000	0.000	0.000
44	A	47	ILE	0	0.036	0.026	9.762	0.065	0.065	0.000	0.000	0.000	0.000
45	A	48	ILE	0	-0.029	-0.003	13.935	-0.511	-0.511	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.015	0.019	14.153	0.534	0.534	0.000	0.000	0.000	0.000
47	A	50	HIS	0	-0.020	-0.012	16.276	-0.564	-0.564	0.000	0.000	0.000	0.000
48	A	51	ILE	0	0.021	0.002	18.353	0.384	0.384	0.000	0.000	0.000	0.000
49	A	52	TRP	0	-0.010	-0.028	19.394	-0.730	-0.730	0.000	0.000	0.000	0.000
50	A	53	PRO	0	0.035	0.038	22.782	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.030	-0.032	24.629	-0.257	-0.257	0.000	0.000	0.000	0.000
52	A	55	THR	0	0.073	0.063	27.908	0.107	0.107	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.927	0.959	30.525	-8.215	-8.215	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.025	-0.008	29.361	-0.316	-0.316	0.000	0.000	0.000	0.000
55	A	58	VAL	0	-0.003	0.000	29.641	0.266	0.266	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.037	-0.013	25.864	-0.236	-0.236	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.007	-0.007	28.058	0.160	0.160	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.032	0.010	28.029	0.020	0.020	0.000	0.000	0.000	0.000
59	A	62	MET	0	-0.103	-0.065	26.781	-0.392	-0.392	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.058	0.021	28.227	-0.260	-0.260	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.677	-0.800	29.694	9.547	9.547	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.884	0.936	32.656	-8.863	-8.863	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.916	-0.951	34.711	7.877	7.877	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.112	-0.029	34.674	-0.159	-0.159	0.000	0.000	0.000	0.000
65	A	68	PRO	0	0.007	0.004	37.953	-0.128	-0.128	0.000	0.000	0.000	0.000
66	A	69	HIS	0	-0.033	-0.007	41.280	-0.194	-0.194	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.042	0.032	36.396	0.040	0.040	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.873	-0.955	39.808	7.338	7.338	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.037	-0.022	42.082	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	73	ALA	0	0.069	0.037	37.904	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.907	0.947	36.582	-7.686	-7.686	0.000	0.000	0.000	0.000
72	A	75	LYS	1	0.908	0.962	38.796	-6.747	-6.747	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.889	-0.942	38.377	7.288	7.288	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.039	-0.019	33.961	0.084	0.084	0.000	0.000	0.000	0.000
75	A	78	ILE	0	0.020	-0.005	37.061	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.048	-0.009	39.690	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.883	0.942	36.300	-8.152	-8.152	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.052	-0.030	37.713	0.127	0.127	0.000	0.000	0.000	0.000
79	A	82	TYR	0	-0.073	-0.049	30.768	0.018	0.018	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.894	-0.964	34.462	7.792	7.792	0.000	0.000	0.000	0.000
81	A	84	PRO	0	-0.064	-0.030	33.449	0.285	0.285	0.000	0.000	0.000	0.000
82	A	85	VAL	0	0.078	0.056	30.178	-0.104	-0.104	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.024	-0.010	31.265	0.190	0.190	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.938	0.980	26.166	-10.057	-10.057	0.000	0.000	0.000	0.000
85	A	88	ASN	0	0.005	-0.013	29.342	0.089	0.089	0.000	0.000	0.000	0.000
86	A	89	PHE	0	-0.031	-0.025	26.397	-0.100	-0.100	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.000	0.012	24.839	0.386	0.386	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.019	0.006	23.737	-0.199	-0.199	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.012	0.002	24.745	-0.356	-0.356	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.033	0.011	25.515	0.300	0.300	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.011	0.017	22.559	0.233	0.233	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.042	-0.025	25.669	-0.407	-0.407	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.008	-0.008	25.468	0.462	0.462	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.729	-0.825	26.874	9.822	9.822	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.809	-0.924	27.259	9.512	9.512	0.000	0.000	0.000	0.000
96	A	99	GLY	0	-0.062	-0.020	27.021	0.163	0.163	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.071	-0.019	22.578	0.406	0.406	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.012	-0.001	17.950	-0.235	-0.235	0.000	0.000	0.000	0.000
99	A	102	ASN	0	0.041	0.017	19.525	0.757	0.757	0.000	0.000	0.000	0.000
100	A	103	PHE	0	0.018	-0.008	12.670	-0.281	-0.281	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.010	0.000	15.539	0.304	0.304	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.038	0.045	9.315	-0.263	-0.263	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.076	-0.048	13.205	0.009	0.009	0.000	0.000	0.000	0.000
104	A	107	ILE	0	0.048	0.005	8.083	0.041	0.041	0.000	0.000	0.000	0.000
105	A	108	PRO	0	-0.010	0.016	11.626	-0.542	-0.542	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.820	-0.951	11.340	19.492	19.492	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.093	-0.058	11.486	-0.811	-0.811	0.000	0.000	0.000	0.000
108	A	111	PHE	0	0.013	0.032	7.692	0.031	0.031	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.861	-0.926	7.005	28.419	28.419	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.798	0.867	2.777	-44.262	-43.115	0.150	-0.414	-0.884	0.002
111	A	114	LYN	0	-0.026	0.005	4.351	2.123	2.251	-0.001	-0.017	-0.110	0.000
112	A	115	LEU	0	-0.001	0.006	6.239	-1.234	-1.234	0.000	0.000	0.000	0.000
113	A	116	SER	0	-0.102	-0.041	9.483	-1.846	-1.846	0.000	0.000	0.000	0.000
114	A	117	ILE	0	0.044	0.012	10.152	0.559	0.559	0.000	0.000	0.000	0.000
115	A	118	SER	0	-0.033	-0.026	10.614	-0.189	-0.189	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.781	-0.870	6.125	30.508	30.508	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.062	0.037	6.255	1.967	1.967	0.000	0.000	0.000	0.000
118	A	121	TYR	0	-0.022	-0.026	8.383	-0.149	-0.149	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.014	-0.015	5.497	-0.593	-0.593	0.000	0.000	0.000	0.000
120	A	123	ILE	0	0.017	0.029	2.952	2.865	3.439	0.123	-0.160	-0.538	0.000
121	A	124	MET	0	-0.024	-0.004	5.209	0.150	0.174	-0.001	-0.001	-0.022	0.000
122	A	125	VAL	0	-0.025	-0.016	7.167	-0.427	-0.427	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.841	-0.921	3.110	52.658	55.279	0.311	-1.546	-1.386	-0.012
124	A	127	PHE	0	0.022	0.011	5.344	-1.636	-1.614	-0.001	-0.001	-0.020	0.000
125	A	128	ILE	0	-0.012	-0.015	7.586	-1.501	-1.501	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.860	0.891	6.611	-33.467	-33.467	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.008	0.003	7.059	-1.847	-1.847	0.000	0.000	0.000	0.000
128	A	131	ILE	0	-0.030	-0.009	9.072	-1.904	-1.904	0.000	0.000	0.000	0.000
129	A	132	PHE	0	-0.071	-0.048	12.409	-1.936	-1.936	0.000	0.000	0.000	0.000
130	A	133	SER	0	0.006	0.011	10.916	-0.795	-0.795	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.954	-0.971	12.817	18.136	18.136	0.000	0.000	0.000	0.000
132	A	135	PHE	0	-0.070	-0.034	15.906	-1.300	-1.300	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.007	-0.010	15.657	0.919	0.919	0.000	0.000	0.000	0.000
134	A	137	GLN	0	-0.003	-0.003	16.298	1.313	1.313	0.000	0.000	0.000	0.000
135	A	138	PRO	0	0.021	0.018	13.464	0.854	0.854	0.000	0.000	0.000	0.000
136	A	139	ILE	0	0.033	0.031	11.609	-0.979	-0.979	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.952	-0.960	11.576	20.889	20.889	0.000	0.000	0.000	0.000
138	A	141	HIS	0	-0.016	-0.026	9.982	1.624	1.624	0.000	0.000	0.000	0.000
139	A	142	PHE	0	-0.064	-0.033	13.799	0.433	0.433	0.000	0.000	0.000	0.000
140	A	143	GLU	-1	-0.910	-0.950	16.847	13.183	13.183	0.000	0.000	0.000	0.000
141	A	144	VAL	0	-0.018	0.001	19.743	-0.314	-0.314	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.906	-0.961	22.439	11.428	11.428	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.025	0.002	25.307	-0.188	-0.188	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.011	-0.025	23.487	-0.199	-0.199	0.000	0.000	0.000	0.000
145	A	148	TYR	0	0.052	0.004	24.477	-0.267	-0.267	0.000	0.000	0.000	0.000
146	A	149	CYS	0	-0.079	-0.052	21.634	0.434	0.434	0.000	0.000	0.000	0.000
147	A	150	PRO	0	-0.046	0.013	21.882	0.530	0.530	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.070	0.010	18.772	-0.169	-0.169	0.000	0.000	0.000	0.000
149	A	152	LYS	1	0.948	0.974	14.801	-18.632	-18.632	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.045	-0.050	10.780	0.614	0.614	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.735	-0.841	14.139	15.257	15.257	0.000	0.000	0.000	0.000
152	A	155	LEU	0	0.005	-0.006	11.536	0.933	0.933	0.000	0.000	0.000	0.000
153	A	156	SER	0	-0.002	-0.018	15.482	-1.313	-1.313	0.000	0.000	0.000	0.000
154	A	157	ILE	0	0.065	0.027	16.324	1.074	1.074	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.024	-0.013	18.633	-0.527	-0.527	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.003	0.000	20.461	-0.700	-0.700	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.929	0.981	21.763	-11.997	-11.997	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.859	0.951	19.428	-13.050	-13.050	0.000	0.000	0.000	0.000
159	A	162	PHE	0	0.016	0.017	14.958	-0.595	-0.595	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.007	-0.001	15.951	-0.097	-0.097	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.053	0.042	17.792	0.111	0.111	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.027	-0.017	11.500	0.117	0.117	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.007	0.002	15.771	-0.713	-0.713	0.000	0.000	0.000	0.000
164	A	167	GLN	0	-0.024	-0.014	11.975	0.419	0.419	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.891	0.965	16.101	-12.560	-12.560	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.954	0.965	15.407	-14.543	-14.543	0.000	0.000	0.000	0.000
167	A	170	ILE	0	-0.068	-0.040	17.723	-0.849	-0.849	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.916	0.975	19.070	-10.662	-10.662	0.000	0.000	0.000	0.000
169	A	172	ASN	0	0.025	0.026	16.423	0.430	0.430	0.000	0.000	0.000	0.000
170	A	173	GLY	0	0.071	0.049	15.300	0.411	0.411	0.000	0.000	0.000	0.000
171	A	174	ILE	0	-0.016	-0.012	10.971	-0.735	-0.735	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.017	0.013	13.818	0.189	0.189	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.003	0.002	10.290	-0.458	-0.458	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.033	-0.042	13.559	-0.076	-0.076	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.017	-0.012	13.146	0.521	0.521	0.000	0.000	0.000	0.000
176	A	179	TYR	0	-0.001	0.008	16.213	-0.666	-0.666	0.000	0.000	0.000	0.000
177	A	180	LEU	0	-0.007	-0.022	15.307	0.322	0.322	0.000	0.000	0.000	0.000
178	A	181	SER	0	0.009	0.000	19.334	-0.420	-0.420	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.009	0.025	20.845	0.393	0.393	0.000	0.000	0.000	0.000
180	A	183	CYS	0	0.024	0.035	23.072	-0.134	-0.134	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.070	0.050	26.819	-0.066	-0.066	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.853	-0.935	30.031	9.122	9.122	0.000	0.000	0.000	0.000
183	A	186	GLN	0	0.079	0.070	26.022	0.018	0.018	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.900	0.944	29.002	-8.874	-8.874	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.056	0.024	31.731	-0.149	-0.149	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.719	0.801	26.808	-10.911	-10.911	0.000	0.000	0.000	0.000
187	A	190	SER	0	-0.003	-0.011	28.916	0.061	0.061	0.000	0.000	0.000	0.000
188	A	191	GLN	0	-0.025	-0.020	30.602	-0.151	-0.151	0.000	0.000	0.000	0.000
189	A	192	MET	0	-0.055	0.016	33.163	-0.174	-0.174	0.000	0.000	0.000	0.000
190	A	193	ILE	0	-0.009	0.001	29.268	-0.148	-0.148	0.000	0.000	0.000	0.000
191	A	194	SER	0	0.016	0.007	32.539	-0.058	-0.058	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.882	-0.942	34.321	7.681	7.681	0.000	0.000	0.000	0.000
193	A	196	PHE	0	-0.055	-0.024	33.300	-0.205	-0.205	0.000	0.000	0.000	0.000
194	A	197	TYR	0	0.008	-0.032	29.928	-0.068	-0.068	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.941	0.994	35.826	-7.345	-7.345	0.000	0.000	0.000	0.000
196	A	199	ILE	0	-0.033	-0.024	38.988	-0.196	-0.196	0.000	0.000	0.000	0.000
197	A	200	GLY	0	-0.001	-0.007	38.329	-0.141	-0.141	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.019	-0.012	36.177	-0.103	-0.103	0.000	0.000	0.000	0.000
199	A	202	GLY	0	-0.028	-0.002	40.119	-0.165	-0.165	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.943	-0.978	43.386	6.609	6.609	0.000	0.000	0.000	0.000
201	A	204	THR	0	-0.108	-0.052	43.419	-0.111	-0.111	0.000	0.000	0.000	0.000
202	A	205	GLY	0	-0.006	0.006	40.755	0.009	0.009	0.000	0.000	0.000	0.000
203	A	206	SER	0	0.033	-0.016	37.007	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	207	PRO	0	-0.052	-0.015	36.957	0.059	0.059	0.000	0.000	0.000	0.000
205	A	208	ILE	0	-0.014	-0.007	31.804	0.236	0.236	0.000	0.000	0.000	0.000
206	A	209	ALA	0	0.000	0.006	30.550	-0.138	-0.138	0.000	0.000	0.000	0.000
207	A	210	TYR	0	-0.035	-0.052	30.230	0.245	0.245	0.000	0.000	0.000	0.000
208	A	211	PRO	0	0.006	0.014	27.745	-0.074	-0.074	0.000	0.000	0.000	0.000
209	A	212	ASN	0	-0.014	-0.004	29.862	-0.452	-0.452	0.000	0.000	0.000	0.000
210	A	213	VAL	0	-0.040	-0.042	29.438	0.167	0.167	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.816	-0.900	29.723	9.640	9.640	0.000	0.000	0.000	0.000
212	A	215	PRO	0	-0.106	-0.082	29.460	0.317	0.317	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.845	-0.903	30.051	9.477	9.477	0.000	0.000	0.000	0.000
214	A	217	ILE	0	-0.029	-0.004	24.960	0.304	0.304	0.000	0.000	0.000	0.000
215	A	218	MET	0	-0.056	-0.001	24.049	0.621	0.621	0.000	0.000	0.000	0.000
216	A	219	ALA	0	-0.036	-0.031	23.897	-0.484	-0.484	0.000	0.000	0.000	0.000
217	A	220	ASN	0	-0.019	-0.020	23.258	0.679	0.679	0.000	0.000	0.000	0.000
218	A	221	LEU	0	0.037	-0.002	17.483	-0.093	-0.093	0.000	0.000	0.000	0.000
219	A	222	SER	0	-0.067	-0.048	21.635	-0.044	-0.044	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.874	-0.937	24.281	10.785	10.785	0.000	0.000	0.000	0.000
221	A	224	LEU	0	-0.082	-0.038	20.540	-0.059	-0.059	0.000	0.000	0.000	0.000
222	A	225	LEU	0	-0.058	-0.039	18.051	0.385	0.385	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.984	-0.967	22.086	11.063	11.063	0.000	0.000	0.000	0.000
224	A	227	CYS	0	-0.032	-0.032	23.458	-0.054	-0.054	0.000	0.000	0.000	0.000
225	A	228	PRO	0	-0.047	-0.020	24.922	0.236	0.236	0.000	0.000	0.000	0.000
226	A	229	MET	0	-0.012	0.006	20.895	0.371	0.371	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.027	-0.027	25.493	-0.108	-0.108	0.000	0.000	0.000	0.000
228	A	231	VAL	0	0.058	0.013	22.637	0.490	0.490	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.857	-0.917	22.512	11.903	11.903	0.000	0.000	0.000	0.000
230	A	233	ASP	-1	-0.774	-0.880	23.367	11.888	11.888	0.000	0.000	0.000	0.000
231	A	234	VAL	0	-0.042	-0.020	17.804	0.627	0.627	0.000	0.000	0.000	0.000
232	A	235	ILE	0	-0.018	-0.010	18.532	0.852	0.852	0.000	0.000	0.000	0.000
233	A	236	ASP	-1	-0.882	-0.936	18.959	12.957	12.957	0.000	0.000	0.000	0.000
234	A	237	ARG	1	0.916	0.961	16.258	-15.396	-15.396	0.000	0.000	0.000	0.000
235	A	238	MET	0	-0.029	-0.009	13.894	1.135	1.135	0.000	0.000	0.000	0.000
236	A	239	LEU	0	-0.013	-0.006	14.451	0.991	0.991	0.000	0.000	0.000	0.000
237	A	240	ILE	0	-0.003	-0.003	16.163	0.270	0.270	0.000	0.000	0.000	0.000
238	A	241	SER	0	-0.038	-0.040	11.779	0.849	0.849	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.031	0.019	11.460	1.724	1.724	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.963	1.002	12.035	-15.360	-15.360	0.000	0.000	0.000	0.000
241	A	244	GLN	0	-0.103	-0.062	12.568	-1.141	-1.141	0.000	0.000	0.000	0.000
242	A	245	VAL	0	-0.024	0.001	6.821	0.850	0.850	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.012	0.018	8.940	1.806	1.806	0.000	0.000	0.000	0.000
244	A	247	PHE	0	-0.030	-0.003	7.379	-0.947	-0.947	0.000	0.000	0.000	0.000
245	A	248	ASN	0	-0.032	-0.009	12.354	-1.150	-1.150	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.926	-0.958	15.927	15.302	15.302	0.000	0.000	0.000	0.000
247	A	250	ARG	1	0.919	0.952	17.798	-14.103	-14.103	0.000	0.000	0.000	0.000
248	A	251	LEU	0	-0.002	0.014	20.969	0.233	0.233	0.000	0.000	0.000	0.000
249	A	252	LEU	0	0.009	0.012	20.636	-0.187	-0.187	0.000	0.000	0.000	0.000
250	A	253	MET	0	-0.059	-0.033	23.295	-0.555	-0.555	0.000	0.000	0.000	0.000
251	A	254	ILE	0	0.068	0.029	26.859	0.051	0.051	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.903	0.946	27.671	-9.990	-9.990	0.000	0.000	0.000	0.000
253	A	256	PRO	0	0.086	0.024	30.255	0.041	0.041	0.000	0.000	0.000	0.000
254	A	257	ASP	-1	-0.885	-0.935	30.068	8.657	8.657	0.000	0.000	0.000	0.000
255	A	258	LEU	0	-0.028	-0.003	25.435	-0.026	-0.026	0.000	0.000	0.000	0.000
256	A	259	VAL	0	0.025	0.019	28.937	0.065	0.065	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.006	0.006	31.732	-0.113	-0.113	0.000	0.000	0.000	0.000
258	A	261	GLU	-1	-0.903	-0.960	27.002	9.879	9.879	0.000	0.000	0.000	0.000
259	A	262	PHE	0	0.017	0.004	28.452	0.012	0.012	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.826	-0.925	30.506	8.090	8.090	0.000	0.000	0.000	0.000
261	A	264	ARG	1	0.870	0.947	32.241	-8.511	-8.511	0.000	0.000	0.000	0.000
262	A	265	PHE	0	-0.054	-0.029	27.108	-0.084	-0.084	0.000	0.000	0.000	0.000
263	A	266	GLN	0	0.030	0.026	31.717	0.012	0.012	0.000	0.000	0.000	0.000
264	A	267	ALA	0	0.016	0.004	33.862	-0.150	-0.150	0.000	0.000	0.000	0.000
265	A	268	LYS	1	0.910	0.954	31.020	-8.845	-8.845	0.000	0.000	0.000	0.000
266	A	269	SER	0	-0.074	-0.040	33.026	-0.182	-0.182	0.000	0.000	0.000	0.000
267	A	270	MET	0	0.056	0.022	35.002	-0.097	-0.097	0.000	0.000	0.000	0.000
268	A	271	ALA	0	-0.059	-0.007	38.410	-0.204	-0.204	0.000	0.000	0.000	0.000
269	A	272	ASN	0	-0.126	-0.062	36.117	-0.199	-0.199	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)