FMO DATABASE

FMODB ID: JLJZ9

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	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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3846237.604024
FMO2-HF: Nuclear repulsion	3738424.778653
FMO2-HF: Total energy	-107812.825371
FMO2-MP2: Total energy	-108125.407534

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.
123.342	126.963	21.499	-12.198	-12.922	0.005

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 : -0.940 / q_NPA : -0.971

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	-0.016	-0.029	1.748	-35.635	-37.312	12.041	-5.301	-5.064	0.063
4	A	7	ASP	-1	-0.837	-0.906	1.945	40.343	40.622	8.516	-4.311	-4.484	-0.046
5	A	8	LEU	0	-0.078	-0.055	4.547	-4.371	-4.156	-0.001	-0.025	-0.189	0.000
6	A	9	ALA	0	0.007	0.004	7.174	-2.899	-2.899	0.000	0.000	0.000	0.000
7	A	10	GLN	0	-0.076	-0.033	8.691	-3.280	-3.280	0.000	0.000	0.000	0.000
8	A	11	LEU	0	-0.065	-0.016	11.347	-1.772	-1.772	0.000	0.000	0.000	0.000
9	A	12	PRO	0	-0.026	-0.008	13.203	0.460	0.460	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.036	0.010	12.686	0.061	0.061	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.065	-0.070	15.485	-0.741	-0.741	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.013	-0.003	17.187	0.237	0.237	0.000	0.000	0.000	0.000
13	A	16	PHE	0	-0.010	-0.021	20.036	-0.739	-0.739	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.900	0.964	21.974	-11.899	-11.899	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.819	-0.918	23.741	9.839	9.839	0.000	0.000	0.000	0.000
16	A	19	TYR	0	-0.042	-0.057	25.332	0.204	0.204	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.004	0.017	27.655	-0.245	-0.245	0.000	0.000	0.000	0.000
18	A	21	THR	0	0.004	-0.017	29.932	0.061	0.061	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.862	-0.932	33.040	7.613	7.613	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.039	0.026	34.207	0.191	0.191	0.000	0.000	0.000	0.000
21	A	24	GLN	0	-0.061	-0.030	35.233	-0.107	-0.107	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.855	-0.940	32.480	9.043	9.043	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.009	0.006	30.822	0.361	0.361	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.842	-0.897	29.664	9.321	9.321	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.774	0.887	28.455	-9.497	-9.497	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.032	0.009	24.234	0.187	0.187	0.000	0.000	0.000	0.000
27	A	30	PHE	0	0.030	0.007	23.613	0.330	0.330	0.000	0.000	0.000	0.000
28	A	31	ILE	0	-0.039	-0.005	25.792	0.155	0.155	0.000	0.000	0.000	0.000
29	A	32	TRP	0	0.029	0.000	24.230	0.075	0.075	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.019	0.007	20.280	0.212	0.212	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.813	-0.861	22.286	11.454	11.454	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.009	0.013	24.560	0.094	0.094	0.000	0.000	0.000	0.000
33	A	36	PHE	0	0.047	0.007	20.338	0.111	0.111	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.013	0.001	18.522	0.377	0.377	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.755	0.865	20.975	-10.809	-10.809	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.758	-0.880	22.470	11.309	11.309	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.026	0.023	16.143	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.090	-0.075	18.535	0.397	0.397	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.671	0.798	20.786	-10.878	-10.878	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.002	0.003	21.460	-0.178	-0.178	0.000	0.000	0.000	0.000
41	A	44	ASN	0	-0.027	-0.010	17.079	0.172	0.172	0.000	0.000	0.000	0.000
42	A	45	GLN	0	-0.012	-0.009	16.324	0.630	0.630	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.821	-0.882	15.654	13.740	13.740	0.000	0.000	0.000	0.000
44	A	47	ILE	0	0.020	0.019	10.204	0.097	0.097	0.000	0.000	0.000	0.000
45	A	48	ILE	0	-0.020	0.001	14.544	-0.603	-0.603	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.015	0.019	14.043	0.594	0.594	0.000	0.000	0.000	0.000
47	A	50	HIS	0	-0.032	-0.013	16.314	-0.619	-0.619	0.000	0.000	0.000	0.000
48	A	51	ILE	0	0.025	0.001	18.031	0.390	0.390	0.000	0.000	0.000	0.000
49	A	52	TRP	0	-0.007	-0.031	19.613	-0.742	-0.742	0.000	0.000	0.000	0.000
50	A	53	PRO	0	0.051	0.043	22.782	-0.103	-0.103	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.035	-0.028	24.660	-0.256	-0.256	0.000	0.000	0.000	0.000
52	A	55	THR	0	0.081	0.061	27.952	0.033	0.033	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.879	0.950	30.554	-8.394	-8.394	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.044	-0.025	29.367	-0.317	-0.317	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.002	0.002	29.658	0.267	0.267	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.035	-0.015	25.636	-0.234	-0.234	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.003	-0.007	28.082	0.165	0.165	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.039	0.011	28.052	0.035	0.035	0.000	0.000	0.000	0.000
59	A	62	MET	0	-0.089	-0.057	27.200	-0.378	-0.378	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.044	0.018	28.171	-0.262	-0.262	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.697	-0.825	29.627	9.572	9.572	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.785	0.873	32.675	-8.775	-8.775	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.850	-0.913	34.484	8.030	8.030	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.087	-0.019	34.768	-0.164	-0.164	0.000	0.000	0.000	0.000
65	A	68	PRO	0	0.009	0.004	37.971	-0.123	-0.123	0.000	0.000	0.000	0.000
66	A	69	HIS	0	-0.042	-0.005	41.288	-0.189	-0.189	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.046	0.037	36.314	0.038	0.038	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.819	-0.900	39.830	7.444	7.444	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.026	-0.020	42.105	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	73	ALA	0	0.065	0.037	37.932	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.843	0.888	37.189	-7.575	-7.575	0.000	0.000	0.000	0.000
72	A	75	LYS	1	0.913	0.962	38.818	-6.783	-6.783	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.890	-0.942	38.454	7.245	7.245	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.044	-0.025	34.077	0.089	0.089	0.000	0.000	0.000	0.000
75	A	78	ILE	0	0.023	-0.004	37.083	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.051	-0.009	39.715	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.865	0.918	36.462	-8.190	-8.190	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.042	-0.022	37.737	0.129	0.129	0.000	0.000	0.000	0.000
79	A	82	TYR	0	-0.085	-0.061	30.698	0.026	0.026	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.881	-0.956	34.484	7.736	7.736	0.000	0.000	0.000	0.000
81	A	84	PRO	0	-0.058	-0.022	33.477	0.297	0.297	0.000	0.000	0.000	0.000
82	A	85	VAL	0	0.037	0.031	30.198	-0.113	-0.113	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.017	-0.005	31.292	0.201	0.201	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.901	0.945	27.005	-10.012	-10.012	0.000	0.000	0.000	0.000
85	A	88	ASN	0	0.022	0.008	29.510	0.066	0.066	0.000	0.000	0.000	0.000
86	A	89	PHE	0	-0.020	-0.020	27.174	-0.087	-0.087	0.000	0.000	0.000	0.000
87	A	90	GLY	0	-0.006	0.010	25.028	0.406	0.406	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.011	0.001	23.756	-0.206	-0.206	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.015	0.004	24.766	-0.341	-0.341	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.030	0.014	25.535	0.312	0.312	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.009	0.011	22.478	0.231	0.231	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.042	-0.024	25.687	-0.396	-0.396	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.010	0.003	25.492	0.462	0.462	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.714	-0.818	26.899	9.810	9.810	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.788	-0.916	27.287	9.560	9.560	0.000	0.000	0.000	0.000
96	A	99	GLY	0	-0.045	-0.008	27.046	0.177	0.177	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.076	-0.027	22.712	0.389	0.389	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.012	-0.003	18.059	-0.207	-0.207	0.000	0.000	0.000	0.000
99	A	102	ASN	0	0.021	0.009	19.566	0.569	0.569	0.000	0.000	0.000	0.000
100	A	103	PHE	0	0.008	-0.004	12.640	-0.238	-0.238	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.040	-0.037	15.572	0.058	0.058	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.036	0.036	9.391	-0.219	-0.219	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.079	-0.055	13.432	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	107	ILE	0	0.039	0.003	9.083	0.089	0.089	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.032	0.040	12.578	-0.637	-0.637	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.823	-0.925	12.126	20.086	20.086	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.062	-0.046	12.033	-0.994	-0.994	0.000	0.000	0.000	0.000
108	A	111	PHE	0	0.020	0.029	7.714	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.842	-0.906	7.006	27.344	27.344	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.784	0.849	3.191	-42.605	-41.521	0.056	-0.450	-0.691	0.003
111	A	114	LYN	0	-0.014	-0.002	5.161	2.846	2.960	-0.001	-0.004	-0.108	0.000
112	A	115	LEU	0	-0.011	0.003	7.195	-1.769	-1.769	0.000	0.000	0.000	0.000
113	A	116	SER	0	-0.094	-0.065	10.096	-2.070	-2.070	0.000	0.000	0.000	0.000
114	A	117	ILE	0	0.047	0.011	10.897	0.735	0.735	0.000	0.000	0.000	0.000
115	A	118	SER	0	-0.027	-0.016	10.682	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.797	-0.862	6.707	28.879	28.879	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.059	0.036	6.899	2.609	2.609	0.000	0.000	0.000	0.000
118	A	121	TYR	0	-0.019	-0.028	8.577	0.119	0.119	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.018	-0.019	5.575	-0.464	-0.464	0.000	0.000	0.000	0.000
120	A	123	ILE	0	0.028	0.030	3.156	1.901	2.674	0.211	-0.271	-0.713	0.002
121	A	124	MET	0	-0.016	0.001	5.237	-0.043	-0.028	-0.001	-0.001	-0.013	0.000
122	A	125	VAL	0	-0.035	-0.018	7.111	-0.791	-0.791	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.845	-0.919	2.858	52.229	55.028	0.679	-1.834	-1.644	-0.017
124	A	127	PHE	0	0.031	0.016	5.356	-1.509	-1.490	-0.001	-0.001	-0.016	0.000
125	A	128	ILE	0	-0.008	-0.012	7.612	-1.544	-1.544	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.855	0.913	6.730	-32.618	-32.618	0.000	0.000	0.000	0.000
127	A	130	SER	0	0.039	0.017	6.966	-0.421	-0.421	0.000	0.000	0.000	0.000
128	A	131	ILE	0	-0.075	-0.008	9.009	-1.895	-1.895	0.000	0.000	0.000	0.000
129	A	132	PHE	0	-0.035	-0.028	12.352	-1.935	-1.935	0.000	0.000	0.000	0.000
130	A	133	SER	0	0.009	-0.002	10.819	-0.907	-0.907	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.871	-0.904	12.884	17.999	17.999	0.000	0.000	0.000	0.000
132	A	135	PHE	0	-0.052	-0.027	16.173	-1.222	-1.222	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.007	-0.009	16.165	0.935	0.935	0.000	0.000	0.000	0.000
134	A	137	GLN	0	-0.011	-0.001	16.733	1.187	1.187	0.000	0.000	0.000	0.000
135	A	138	PRO	0	0.022	0.017	13.751	0.841	0.841	0.000	0.000	0.000	0.000
136	A	139	ILE	0	0.020	0.018	12.185	-0.931	-0.931	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.936	-0.964	11.927	19.899	19.899	0.000	0.000	0.000	0.000
138	A	141	HIS	0	-0.011	-0.022	9.876	1.807	1.807	0.000	0.000	0.000	0.000
139	A	142	PHE	0	-0.053	-0.028	13.939	0.395	0.395	0.000	0.000	0.000	0.000
140	A	143	GLU	-1	-0.907	-0.947	16.878	13.308	13.308	0.000	0.000	0.000	0.000
141	A	144	VAL	0	-0.015	0.006	19.743	-0.343	-0.343	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.904	-0.957	22.441	11.309	11.309	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.015	0.006	25.309	-0.170	-0.170	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.007	-0.025	23.451	-0.161	-0.161	0.000	0.000	0.000	0.000
145	A	148	TYR	0	0.040	0.008	24.667	-0.251	-0.251	0.000	0.000	0.000	0.000
146	A	149	CYS	0	-0.078	-0.050	21.713	0.437	0.437	0.000	0.000	0.000	0.000
147	A	150	PRO	0	-0.039	0.011	21.896	0.526	0.526	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.064	0.016	18.784	-0.146	-0.146	0.000	0.000	0.000	0.000
149	A	152	LYS	1	0.952	0.979	14.302	-18.501	-18.501	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.055	-0.058	10.909	0.674	0.674	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.713	-0.834	14.148	15.142	15.142	0.000	0.000	0.000	0.000
152	A	155	LEU	0	0.008	-0.003	11.826	0.894	0.894	0.000	0.000	0.000	0.000
153	A	156	SER	0	-0.006	-0.020	15.488	-1.276	-1.276	0.000	0.000	0.000	0.000
154	A	157	ILE	0	0.056	0.018	16.698	1.036	1.036	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.014	-0.006	19.027	-0.498	-0.498	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.009	0.007	20.771	-0.675	-0.675	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.884	0.956	22.122	-11.692	-11.692	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.805	0.916	19.496	-12.951	-12.951	0.000	0.000	0.000	0.000
159	A	162	PHE	0	0.009	0.014	14.863	-0.571	-0.571	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.002	-0.003	16.004	-0.054	-0.054	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.068	0.051	17.805	0.074	0.074	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.035	-0.021	11.443	0.180	0.180	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.000	-0.002	15.786	-0.751	-0.751	0.000	0.000	0.000	0.000
164	A	167	GLN	0	-0.026	-0.017	12.387	0.405	0.405	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.847	0.913	16.493	-12.695	-12.695	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.836	0.912	14.554	-15.911	-15.911	0.000	0.000	0.000	0.000
167	A	170	ILE	0	-0.046	-0.028	18.656	-0.871	-0.871	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.923	0.973	20.067	-10.762	-10.762	0.000	0.000	0.000	0.000
169	A	172	ASN	0	0.015	0.014	17.217	0.115	0.115	0.000	0.000	0.000	0.000
170	A	173	GLY	0	0.065	0.042	16.309	0.508	0.508	0.000	0.000	0.000	0.000
171	A	174	ILE	0	-0.023	-0.021	11.852	-0.821	-0.821	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.029	0.021	14.772	0.279	0.279	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.003	0.002	10.622	-0.576	-0.576	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.002	-0.003	13.770	0.128	0.128	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.010	-0.003	13.059	0.475	0.475	0.000	0.000	0.000	0.000
176	A	179	TYR	0	0.004	0.010	16.240	-0.601	-0.601	0.000	0.000	0.000	0.000
177	A	180	LEU	0	0.009	-0.013	15.128	0.297	0.297	0.000	0.000	0.000	0.000
178	A	181	SER	0	0.017	-0.004	19.356	-0.448	-0.448	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.015	0.017	20.789	0.373	0.373	0.000	0.000	0.000	0.000
180	A	183	CYS	0	0.008	0.029	23.091	-0.143	-0.143	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.080	0.052	26.838	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.844	-0.928	30.050	9.155	9.155	0.000	0.000	0.000	0.000
183	A	186	GLN	0	0.080	0.060	26.036	0.049	0.049	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.857	0.927	29.017	-8.928	-8.928	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.055	0.020	31.744	-0.156	-0.156	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.729	0.821	26.887	-10.926	-10.926	0.000	0.000	0.000	0.000
187	A	190	SER	0	-0.018	-0.031	29.008	0.070	0.070	0.000	0.000	0.000	0.000
188	A	191	GLN	0	-0.008	-0.011	30.616	-0.173	-0.173	0.000	0.000	0.000	0.000
189	A	192	MET	0	-0.046	0.022	33.187	-0.158	-0.158	0.000	0.000	0.000	0.000
190	A	193	ILE	0	-0.010	-0.004	29.296	-0.147	-0.147	0.000	0.000	0.000	0.000
191	A	194	SER	0	0.016	0.011	32.556	-0.045	-0.045	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.871	-0.923	34.335	7.756	7.756	0.000	0.000	0.000	0.000
193	A	196	PHE	0	-0.043	-0.017	33.157	-0.203	-0.203	0.000	0.000	0.000	0.000
194	A	197	TYR	0	0.014	-0.030	29.921	-0.079	-0.079	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.885	0.967	35.841	-7.464	-7.464	0.000	0.000	0.000	0.000
196	A	199	ILE	0	-0.016	-0.020	39.001	-0.202	-0.202	0.000	0.000	0.000	0.000
197	A	200	GLY	0	0.005	-0.002	38.346	-0.142	-0.142	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.022	-0.013	36.121	-0.107	-0.107	0.000	0.000	0.000	0.000
199	A	202	GLY	0	-0.037	-0.006	40.133	-0.165	-0.165	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.937	-0.982	43.397	6.633	6.633	0.000	0.000	0.000	0.000
201	A	204	THR	0	-0.088	-0.045	43.541	-0.111	-0.111	0.000	0.000	0.000	0.000
202	A	205	GLY	0	-0.009	0.007	40.767	0.006	0.006	0.000	0.000	0.000	0.000
203	A	206	SER	0	0.034	-0.015	37.134	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	207	PRO	0	-0.048	-0.017	37.124	0.056	0.056	0.000	0.000	0.000	0.000
205	A	208	ILE	0	-0.025	-0.007	31.803	0.228	0.228	0.000	0.000	0.000	0.000
206	A	209	ALA	0	0.004	0.006	30.593	-0.139	-0.139	0.000	0.000	0.000	0.000
207	A	210	TYR	0	-0.015	-0.028	30.239	0.241	0.241	0.000	0.000	0.000	0.000
208	A	211	PRO	0	0.008	0.013	27.744	-0.092	-0.092	0.000	0.000	0.000	0.000
209	A	212	ASN	0	-0.036	-0.014	29.871	-0.482	-0.482	0.000	0.000	0.000	0.000
210	A	213	VAL	0	-0.037	-0.041	29.293	0.166	0.166	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.807	-0.899	29.728	9.632	9.632	0.000	0.000	0.000	0.000
212	A	215	PRO	0	-0.073	-0.061	29.467	0.337	0.337	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.819	-0.880	30.060	9.355	9.355	0.000	0.000	0.000	0.000
214	A	217	ILE	0	-0.027	-0.006	25.255	0.315	0.315	0.000	0.000	0.000	0.000
215	A	218	MET	0	-0.043	0.006	24.077	0.589	0.589	0.000	0.000	0.000	0.000
216	A	219	ALA	0	-0.040	-0.033	23.912	-0.474	-0.474	0.000	0.000	0.000	0.000
217	A	220	ASN	0	-0.058	-0.049	23.270	0.555	0.555	0.000	0.000	0.000	0.000
218	A	221	LEU	0	0.041	0.005	17.552	-0.079	-0.079	0.000	0.000	0.000	0.000
219	A	222	SER	0	-0.054	-0.041	21.683	-0.057	-0.057	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.853	-0.917	24.431	10.836	10.836	0.000	0.000	0.000	0.000
221	A	224	LEU	0	-0.074	-0.035	21.022	-0.074	-0.074	0.000	0.000	0.000	0.000
222	A	225	LEU	0	-0.050	-0.041	18.497	0.373	0.373	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.992	-0.974	22.606	11.046	11.046	0.000	0.000	0.000	0.000
224	A	227	CYS	0	-0.019	-0.023	23.710	-0.059	-0.059	0.000	0.000	0.000	0.000
225	A	228	PRO	0	-0.043	-0.020	25.139	0.244	0.244	0.000	0.000	0.000	0.000
226	A	229	MET	0	-0.015	0.005	20.953	0.363	0.363	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.044	-0.066	25.533	-0.172	-0.172	0.000	0.000	0.000	0.000
228	A	231	VAL	0	0.055	0.013	22.713	0.517	0.517	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.784	-0.865	22.539	12.082	12.082	0.000	0.000	0.000	0.000
230	A	233	ASP	-1	-0.802	-0.865	23.338	11.985	11.985	0.000	0.000	0.000	0.000
231	A	234	VAL	0	-0.015	-0.005	17.763	0.639	0.639	0.000	0.000	0.000	0.000
232	A	235	ILE	0	-0.031	-0.014	18.510	0.848	0.848	0.000	0.000	0.000	0.000
233	A	236	ASP	-1	-0.878	-0.937	18.932	13.286	13.286	0.000	0.000	0.000	0.000
234	A	237	ARG	1	0.774	0.863	16.015	-16.671	-16.671	0.000	0.000	0.000	0.000
235	A	238	MET	0	-0.033	-0.012	13.907	1.210	1.210	0.000	0.000	0.000	0.000
236	A	239	LEU	0	-0.004	-0.003	14.433	1.109	1.109	0.000	0.000	0.000	0.000
237	A	240	ILE	0	-0.029	-0.014	16.168	0.317	0.317	0.000	0.000	0.000	0.000
238	A	241	SER	0	-0.061	-0.045	11.770	0.966	0.966	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.027	0.020	11.304	1.838	1.838	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.957	0.982	12.069	-15.782	-15.782	0.000	0.000	0.000	0.000
241	A	244	GLN	0	-0.044	-0.024	12.745	-0.868	-0.868	0.000	0.000	0.000	0.000
242	A	245	VAL	0	-0.022	0.001	6.803	0.793	0.793	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.008	0.016	9.000	2.047	2.047	0.000	0.000	0.000	0.000
244	A	247	PHE	0	-0.033	-0.011	7.395	-1.024	-1.024	0.000	0.000	0.000	0.000
245	A	248	ASN	0	-0.048	-0.018	12.411	-1.699	-1.699	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.917	-0.957	15.981	15.807	15.807	0.000	0.000	0.000	0.000
247	A	250	ARG	1	0.845	0.899	17.840	-14.606	-14.606	0.000	0.000	0.000	0.000
248	A	251	LEU	0	0.000	0.015	20.969	0.244	0.244	0.000	0.000	0.000	0.000
249	A	252	LEU	0	0.003	0.011	20.862	-0.198	-0.198	0.000	0.000	0.000	0.000
250	A	253	MET	0	-0.053	-0.035	23.478	-0.594	-0.594	0.000	0.000	0.000	0.000
251	A	254	ILE	0	0.056	0.022	27.125	0.036	0.036	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.906	0.965	28.316	-10.178	-10.178	0.000	0.000	0.000	0.000
253	A	256	PRO	0	0.086	0.024	30.839	0.033	0.033	0.000	0.000	0.000	0.000
254	A	257	ASP	-1	-0.891	-0.943	30.765	8.889	8.889	0.000	0.000	0.000	0.000
255	A	258	LEU	0	-0.021	-0.008	26.021	-0.021	-0.021	0.000	0.000	0.000	0.000
256	A	259	VAL	0	0.032	0.021	29.732	0.055	0.055	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.002	0.002	32.420	-0.126	-0.126	0.000	0.000	0.000	0.000
258	A	261	GLU	-1	-0.881	-0.930	27.775	10.082	10.082	0.000	0.000	0.000	0.000
259	A	262	PHE	0	0.031	0.011	28.839	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.786	-0.908	31.234	8.171	8.171	0.000	0.000	0.000	0.000
261	A	264	ARG	1	0.860	0.949	32.773	-8.791	-8.791	0.000	0.000	0.000	0.000
262	A	265	PHE	0	-0.050	-0.029	28.188	-0.104	-0.104	0.000	0.000	0.000	0.000
263	A	266	GLN	0	-0.003	0.016	32.544	-0.035	-0.035	0.000	0.000	0.000	0.000
264	A	267	ALA	0	0.013	0.000	34.450	-0.162	-0.162	0.000	0.000	0.000	0.000
265	A	268	LYS	1	0.906	0.952	32.495	-8.859	-8.859	0.000	0.000	0.000	0.000
266	A	269	SER	0	-0.047	-0.036	33.593	-0.185	-0.185	0.000	0.000	0.000	0.000
267	A	270	MET	0	0.036	0.014	35.592	-0.117	-0.117	0.000	0.000	0.000	0.000
268	A	271	ALA	0	-0.071	-0.013	38.906	-0.192	-0.192	0.000	0.000	0.000	0.000
269	A	272	ASN	0	-0.131	-0.068	37.249	-0.160	-0.160	0.000	0.000	0.000	0.000

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