FMO DATABASE

FMODB ID: 5JM2Z

Calculation Name: 3OBY-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3OBY

Chain ID: A

ChEMBL ID:
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UniProt ID: O29421

Base Structure: X-ray

Registration Date: 2023-09-24

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4702982.670216
FMO2-HF: Nuclear repulsion	4575962.272646
FMO2-HF: Total energy	-127020.39757
FMO2-MP2: Total energy	-127396.807142

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:1:MET)

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

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.
-48.092	-34.937	35.743	-18.465	-30.434	-0.096

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.027

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	3	ILE	0	0.007	-0.014	2.811	2.124	4.297	1.224	-0.763	-2.634	0.002
4	A	4	VAL	0	-0.049	-0.019	4.574	-0.685	-0.632	-0.001	-0.012	-0.040	0.000
5	A	5	GLU	-1	-0.849	-0.924	8.197	0.441	0.441	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.904	-0.956	9.343	0.702	0.702	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.019	-0.007	11.378	-0.138	-0.138	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.019	0.009	12.193	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.908	0.949	15.519	-0.249	-0.249	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.915	-0.956	19.145	0.137	0.137	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.052	-0.024	15.754	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.907	-0.964	15.374	0.471	0.471	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.028	0.015	15.519	-0.069	-0.069	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.852	-0.905	11.826	1.298	1.298	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.007	0.006	6.657	-0.143	-0.143	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.783	0.898	8.622	-0.723	-0.723	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.008	-0.008	2.944	-1.895	-1.371	2.236	-0.575	-2.186	0.007
18	A	18	ILE	0	0.015	0.005	4.088	-1.734	-1.287	0.006	-0.126	-0.327	0.000
19	A	19	PRO	0	-0.004	0.022	2.450	1.369	3.277	3.248	-2.516	-2.640	-0.012
20	A	20	GLU	-1	-0.703	-0.823	1.921	-17.614	-21.338	14.757	-5.573	-5.460	-0.021
21	A	21	THR	0	0.000	-0.014	3.633	-3.335	-2.933	0.022	-0.045	-0.380	0.002
22	A	22	LEU	0	0.017	-0.021	5.467	0.675	0.675	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.732	-0.823	6.162	-0.984	-0.984	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.716	-0.837	2.238	-11.925	-8.138	6.470	-4.314	-5.943	-0.050
25	A	25	LEU	0	-0.064	-0.036	3.570	0.579	0.809	0.005	0.039	-0.274	-0.001
26	A	26	TRP	0	-0.071	-0.053	6.062	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.008	-0.034	4.501	-0.342	-0.226	-0.001	-0.005	-0.111	0.000
28	A	28	LEU	0	0.028	0.005	2.487	-1.075	-0.127	0.623	-0.227	-1.344	0.000
29	A	29	ARG	1	0.819	0.916	5.204	-0.521	-0.506	-0.001	-0.001	-0.012	0.000
30	A	30	PHE	0	-0.028	-0.019	8.217	-0.077	-0.077	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.021	0.009	4.979	-0.113	-0.113	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.009	0.008	7.609	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.799	-0.869	10.060	0.296	0.296	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.890	0.931	13.763	-0.321	-0.321	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.007	0.008	17.262	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.782	-0.852	12.199	0.872	0.872	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.003	0.000	15.097	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.001	-0.001	11.062	0.139	0.139	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.021	0.023	12.872	-0.177	-0.177	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.047	0.020	12.186	0.289	0.289	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.010	0.014	13.967	-0.164	-0.164	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.007	0.011	16.191	0.052	0.052	0.000	0.000	0.000	0.000
43	A	43	LYS	1	1.005	1.008	18.907	-0.710	-0.710	0.000	0.000	0.000	0.000
44	A	59	VAL	0	-0.002	-0.013	24.612	0.009	0.009	0.000	0.000	0.000	0.000
45	A	60	THR	0	-0.071	-0.037	18.904	0.019	0.019	0.000	0.000	0.000	0.000
46	A	61	VAL	0	0.025	0.002	21.446	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.730	0.844	12.270	-1.442	-1.442	0.000	0.000	0.000	0.000
48	A	63	LEU	0	0.054	0.031	18.643	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	64	GLY	0	0.041	0.018	17.167	0.136	0.136	0.000	0.000	0.000	0.000
50	A	65	ILE	0	-0.052	-0.036	15.697	-0.088	-0.088	0.000	0.000	0.000	0.000
51	A	66	GLU	-1	-0.781	-0.885	17.090	0.500	0.500	0.000	0.000	0.000	0.000
52	A	67	VAL	0	-0.059	-0.029	13.583	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	68	GLU	-1	-0.782	-0.897	16.949	0.371	0.371	0.000	0.000	0.000	0.000
54	A	69	LYS	1	0.788	0.873	18.204	-0.490	-0.490	0.000	0.000	0.000	0.000
55	A	70	VAL	0	0.041	0.025	11.695	0.066	0.066	0.000	0.000	0.000	0.000
56	A	71	GLU	-1	-0.836	-0.894	14.455	0.368	0.368	0.000	0.000	0.000	0.000
57	A	72	PHE	0	0.069	0.036	10.087	0.125	0.125	0.000	0.000	0.000	0.000
58	A	73	HIS	0	-0.090	-0.051	14.699	-0.130	-0.130	0.000	0.000	0.000	0.000
59	A	74	ARG	1	0.895	0.929	17.253	-0.274	-0.274	0.000	0.000	0.000	0.000
60	A	75	PHE	0	0.000	0.001	19.786	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	76	ALA	0	0.010	0.002	17.507	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	77	ASN	0	0.033	0.011	12.629	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	78	ARG	1	0.904	0.951	12.289	-0.686	-0.686	0.000	0.000	0.000	0.000
64	A	79	LEU	0	0.034	0.040	7.872	-0.181	-0.181	0.000	0.000	0.000	0.000
65	A	80	ARG	1	0.794	0.881	11.510	-0.508	-0.508	0.000	0.000	0.000	0.000
66	A	81	VAL	0	0.054	0.033	10.863	-0.078	-0.078	0.000	0.000	0.000	0.000
67	A	82	SER	0	-0.043	-0.028	14.134	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	83	GLY	0	0.052	0.027	17.770	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	84	LYS	1	0.810	0.898	20.454	-0.386	-0.386	0.000	0.000	0.000	0.000
70	A	85	ILE	0	-0.039	-0.019	21.436	0.056	0.056	0.000	0.000	0.000	0.000
71	A	86	VAL	0	-0.036	-0.013	20.088	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	87	ALA	0	0.004	0.008	20.604	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	88	GLY	0	-0.008	0.006	21.726	0.056	0.056	0.000	0.000	0.000	0.000
74	A	89	ILE	0	-0.035	-0.035	22.793	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	90	GLU	-1	-0.853	-0.938	25.420	0.414	0.414	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.956	-0.959	27.344	0.345	0.345	0.000	0.000	0.000	0.000
77	A	92	SER	0	-0.026	-0.018	27.340	0.018	0.018	0.000	0.000	0.000	0.000
78	A	93	GLY	0	0.022	0.023	27.404	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	94	TYR	0	-0.043	-0.027	23.787	0.010	0.010	0.000	0.000	0.000	0.000
80	A	95	HIS	0	-0.008	0.007	19.636	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	96	THR	0	-0.043	-0.039	17.440	0.004	0.004	0.000	0.000	0.000	0.000
82	A	97	LEU	0	-0.026	-0.005	13.897	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	98	ASN	0	0.001	-0.006	13.841	0.025	0.025	0.000	0.000	0.000	0.000
84	A	99	ILE	0	0.010	0.003	7.823	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	100	THR	0	0.003	-0.013	10.184	-0.378	-0.378	0.000	0.000	0.000	0.000
86	A	101	VAL	0	0.076	0.045	6.555	0.438	0.438	0.000	0.000	0.000	0.000
87	A	102	GLY	0	0.004	0.001	6.672	-0.866	-0.866	0.000	0.000	0.000	0.000
88	A	103	LYS	1	0.740	0.881	8.232	-2.169	-2.169	0.000	0.000	0.000	0.000
89	A	104	GLU	-1	-0.818	-0.896	7.762	2.417	2.417	0.000	0.000	0.000	0.000
90	A	105	LEU	0	-0.031	-0.029	6.236	-0.543	-0.543	0.000	0.000	0.000	0.000
91	A	106	SER	0	-0.027	-0.038	8.635	0.411	0.411	0.000	0.000	0.000	0.000
92	A	107	ILE	0	-0.023	-0.009	6.329	-0.160	-0.160	0.000	0.000	0.000	0.000
93	A	108	ILE	0	0.000	-0.005	10.442	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	109	LYS	1	0.782	0.869	10.693	-0.889	-0.889	0.000	0.000	0.000	0.000
95	A	110	LYS	1	0.995	1.009	14.782	-0.314	-0.314	0.000	0.000	0.000	0.000
96	A	111	TRP	0	-0.018	-0.025	7.112	0.092	0.092	0.000	0.000	0.000	0.000
97	A	112	LYS	1	0.820	0.908	12.593	-0.392	-0.392	0.000	0.000	0.000	0.000
98	A	113	PRO	0	0.019	0.001	11.864	0.011	0.011	0.000	0.000	0.000	0.000
99	A	114	GLU	-1	-0.825	-0.930	11.624	-0.121	-0.121	0.000	0.000	0.000	0.000
100	A	115	GLN	0	-0.064	-0.043	8.304	-0.147	-0.147	0.000	0.000	0.000	0.000
101	A	116	LEU	0	0.033	0.014	6.919	0.024	0.024	0.000	0.000	0.000	0.000
102	A	117	GLU	-1	-0.816	-0.890	7.783	-1.315	-1.315	0.000	0.000	0.000	0.000
103	A	118	ARG	1	0.780	0.888	4.740	1.041	1.119	-0.001	-0.002	-0.075	0.000
104	A	119	LEU	0	0.004	-0.008	2.612	-2.229	-1.341	1.258	-0.347	-1.798	0.001
105	A	120	ARG	1	0.948	0.983	3.403	-1.780	-0.992	0.030	-0.395	-0.423	-0.003
106	A	121	ARG	1	0.863	0.903	5.783	0.526	0.526	0.000	0.000	0.000	0.000
107	A	122	ALA	0	0.024	0.013	2.266	-0.594	-0.580	3.388	-1.090	-2.312	-0.003
108	A	123	VAL	0	-0.035	-0.012	2.583	-5.525	-3.223	2.051	-1.549	-2.804	-0.018
109	A	124	GLU	-1	-0.974	-0.987	3.579	-1.642	-1.561	0.008	0.048	-0.138	0.000
110	A	125	ASP	-1	-0.890	-0.945	5.251	-2.346	-2.346	0.000	0.000	0.000	0.000
111	A	126	SER	0	-0.067	-0.016	2.707	0.075	1.774	0.421	-0.811	-1.309	0.000
112	A	127	ASN	0	0.040	0.024	4.705	0.550	0.595	-0.001	-0.009	-0.035	0.000
113	A	128	ARG	1	0.727	0.818	3.334	4.585	4.966	0.001	-0.192	-0.189	0.000
114	A	129	PRO	0	0.002	0.015	9.289	0.144	0.144	0.000	0.000	0.000	0.000
115	A	130	GLU	-1	-0.768	-0.870	12.701	-0.632	-0.632	0.000	0.000	0.000	0.000
116	A	131	ILE	0	-0.029	-0.012	12.994	0.087	0.087	0.000	0.000	0.000	0.000
117	A	132	VAL	0	0.045	0.023	16.268	0.026	0.026	0.000	0.000	0.000	0.000
118	A	133	MET	0	-0.062	-0.029	16.182	0.040	0.040	0.000	0.000	0.000	0.000
119	A	134	LEU	0	0.026	0.017	21.212	0.005	0.005	0.000	0.000	0.000	0.000
120	A	135	THR	0	-0.082	-0.023	24.894	0.020	0.020	0.000	0.000	0.000	0.000
121	A	136	ILE	0	0.011	-0.009	27.025	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	137	GLU	-1	-0.883	-0.962	30.395	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	138	GLU	-1	-0.832	-0.920	33.653	-0.057	-0.057	0.000	0.000	0.000	0.000
124	A	139	GLY	0	-0.017	-0.016	36.778	0.005	0.005	0.000	0.000	0.000	0.000
125	A	140	TYR	0	-0.119	-0.069	33.436	0.002	0.002	0.000	0.000	0.000	0.000
126	A	141	ALA	0	0.018	0.007	30.585	0.002	0.002	0.000	0.000	0.000	0.000
127	A	142	VAL	0	0.004	0.007	28.014	0.001	0.001	0.000	0.000	0.000	0.000
128	A	143	ALA	0	0.012	0.009	25.298	0.003	0.003	0.000	0.000	0.000	0.000
129	A	144	GLY	0	0.060	0.022	22.883	0.011	0.011	0.000	0.000	0.000	0.000
130	A	145	VAL	0	-0.026	-0.001	18.461	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	146	LEU	0	-0.021	0.002	12.016	0.043	0.043	0.000	0.000	0.000	0.000
132	A	147	ARG	1	0.808	0.861	16.127	0.502	0.502	0.000	0.000	0.000	0.000
133	A	148	GLN	0	0.012	-0.003	12.611	0.138	0.138	0.000	0.000	0.000	0.000
134	A	149	TRP	0	-0.040	-0.028	14.886	0.023	0.023	0.000	0.000	0.000	0.000
135	A	150	GLY	0	-0.016	-0.009	17.168	0.083	0.083	0.000	0.000	0.000	0.000
136	A	151	VAL	0	-0.051	-0.026	17.874	-0.061	-0.061	0.000	0.000	0.000	0.000
137	A	152	GLU	-1	-0.867	-0.908	19.492	-0.176	-0.176	0.000	0.000	0.000	0.000
138	A	153	GLU	-1	-0.957	-0.985	22.291	-0.146	-0.146	0.000	0.000	0.000	0.000
139	A	154	ILE	0	-0.051	-0.021	23.639	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	155	PHE	0	-0.016	-0.014	26.572	0.009	0.009	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.775	-0.850	29.320	-0.078	-0.078	0.000	0.000	0.000	0.000
142	A	157	GLU	-1	-0.821	-0.899	32.157	-0.131	-0.131	0.000	0.000	0.000	0.000
143	A	158	ARG	1	0.803	0.870	34.690	0.077	0.077	0.000	0.000	0.000	0.000
144	A	159	MET	0	-0.015	0.028	37.764	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	168	SER	0	-0.007	-0.020	45.697	0.000	0.000	0.000	0.000	0.000	0.000
146	A	169	ARG	1	0.943	0.966	43.893	0.067	0.067	0.000	0.000	0.000	0.000
147	A	170	LYS	1	0.845	0.924	37.810	0.055	0.055	0.000	0.000	0.000	0.000
148	A	171	GLU	-1	-0.843	-0.917	39.184	-0.096	-0.096	0.000	0.000	0.000	0.000
149	A	172	PHE	0	0.064	0.033	34.266	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	173	PHE	0	-0.029	-0.019	34.067	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	174	GLY	0	0.046	0.013	33.637	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	175	GLU	-1	-0.946	-0.961	34.811	-0.113	-0.113	0.000	0.000	0.000	0.000
153	A	176	VAL	0	0.005	-0.004	29.920	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	177	ALA	0	-0.001	-0.004	30.078	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	178	ALA	0	0.058	0.037	30.334	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	179	LYS	1	0.785	0.878	30.576	0.130	0.130	0.000	0.000	0.000	0.000
157	A	180	LEU	0	-0.048	-0.022	24.932	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	181	GLU	-1	-0.860	-0.916	26.689	-0.238	-0.238	0.000	0.000	0.000	0.000
159	A	182	SER	0	-0.118	-0.064	28.014	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	183	PHE	0	-0.049	-0.035	21.674	0.000	0.000	0.000	0.000	0.000	0.000
161	A	184	ASP	-1	-0.889	-0.930	23.357	-0.480	-0.480	0.000	0.000	0.000	0.000
162	A	185	PHE	0	-0.041	-0.043	19.630	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	186	LYN	0	0.027	0.027	15.045	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	187	TYR	0	0.016	0.010	14.462	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	188	LEU	0	-0.015	0.012	18.094	0.001	0.001	0.000	0.000	0.000	0.000
166	A	189	ILE	0	-0.019	-0.014	16.253	0.034	0.034	0.000	0.000	0.000	0.000
167	A	190	VAL	0	0.012	0.010	20.389	0.008	0.008	0.000	0.000	0.000	0.000
168	A	191	ALA	0	-0.022	-0.023	23.414	0.023	0.023	0.000	0.000	0.000	0.000
169	A	192	GLY	0	0.069	0.034	25.400	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	193	PRO	0	-0.012	-0.003	28.796	0.010	0.010	0.000	0.000	0.000	0.000
171	A	194	GLY	0	-0.018	-0.006	31.855	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	195	PHE	0	0.028	-0.004	31.921	0.000	0.000	0.000	0.000	0.000	0.000
173	A	196	ALA	0	0.046	0.041	33.014	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	197	LYS	1	0.854	0.934	26.856	0.005	0.005	0.000	0.000	0.000	0.000
175	A	198	ASN	0	-0.016	-0.018	29.113	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	199	ASP	-1	-0.851	-0.925	30.762	-0.062	-0.062	0.000	0.000	0.000	0.000
177	A	200	PHE	0	-0.013	-0.004	27.483	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	201	LEU	0	0.043	0.025	25.490	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	202	ASP	-1	-0.842	-0.924	29.029	-0.093	-0.093	0.000	0.000	0.000	0.000
180	A	203	PHE	0	-0.009	-0.004	32.127	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	204	LEU	0	0.013	0.002	26.952	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	205	LYS	1	0.772	0.867	28.438	0.090	0.090	0.000	0.000	0.000	0.000
183	A	206	GLU	-1	-0.934	-0.932	30.945	-0.108	-0.108	0.000	0.000	0.000	0.000
184	A	207	ARG	1	0.777	0.855	33.771	0.105	0.105	0.000	0.000	0.000	0.000
185	A	208	TYR	0	-0.070	-0.052	29.565	0.001	0.001	0.000	0.000	0.000	0.000
186	A	209	PRO	0	0.044	0.019	28.859	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	210	GLU	-1	-0.847	-0.916	26.173	-0.305	-0.305	0.000	0.000	0.000	0.000
188	A	211	MET	0	-0.008	0.019	24.665	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	212	ALA	0	-0.016	-0.014	24.003	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	213	LYS	1	0.789	0.889	22.925	0.346	0.346	0.000	0.000	0.000	0.000
191	A	214	ASN	0	-0.029	-0.013	18.701	0.016	0.016	0.000	0.000	0.000	0.000
192	A	215	ALA	0	-0.008	-0.001	20.118	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	216	VAL	0	0.014	0.014	18.588	0.028	0.028	0.000	0.000	0.000	0.000
194	A	217	VAL	0	0.006	0.005	21.874	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	218	VAL	0	-0.016	-0.006	19.950	0.024	0.024	0.000	0.000	0.000	0.000
196	A	219	ASP	-1	-0.810	-0.896	23.146	0.077	0.077	0.000	0.000	0.000	0.000
197	A	220	VAL	0	-0.016	-0.014	21.903	0.003	0.003	0.000	0.000	0.000	0.000
198	A	221	SER	0	0.029	0.008	25.058	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	222	SER	0	-0.063	-0.009	26.134	0.003	0.003	0.000	0.000	0.000	0.000
200	A	223	VAL	0	0.070	0.030	27.553	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	224	GLY	0	0.076	0.039	27.779	0.011	0.011	0.000	0.000	0.000	0.000
202	A	225	SER	0	0.061	0.037	24.967	0.009	0.009	0.000	0.000	0.000	0.000
203	A	226	ARG	1	0.909	0.935	24.328	-0.042	-0.042	0.000	0.000	0.000	0.000
204	A	227	GLY	0	-0.015	-0.023	24.593	0.025	0.025	0.000	0.000	0.000	0.000
205	A	228	PHE	0	0.067	0.032	21.017	0.009	0.009	0.000	0.000	0.000	0.000
206	A	229	ILE	0	0.028	0.016	19.678	0.002	0.002	0.000	0.000	0.000	0.000
207	A	230	GLU	-1	-0.833	-0.890	19.783	0.172	0.172	0.000	0.000	0.000	0.000
208	A	231	ILE	0	0.025	-0.002	17.471	0.043	0.043	0.000	0.000	0.000	0.000
209	A	232	LEU	0	0.024	0.021	14.457	0.014	0.014	0.000	0.000	0.000	0.000
210	A	233	LYS	1	0.844	0.910	15.222	-0.112	-0.112	0.000	0.000	0.000	0.000
211	A	234	ARG	1	0.704	0.826	17.115	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	235	ARG	1	0.799	0.866	9.302	-0.475	-0.475	0.000	0.000	0.000	0.000
213	A	236	VAL	0	0.002	-0.001	13.153	0.026	0.026	0.000	0.000	0.000	0.000
214	A	237	VAL	0	0.059	0.027	9.880	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	238	ASP	-1	-0.746	-0.844	8.272	0.066	0.066	0.000	0.000	0.000	0.000
216	A	239	LYS	1	0.851	0.938	8.947	-0.221	-0.221	0.000	0.000	0.000	0.000
217	A	240	ILE	0	0.039	0.036	11.753	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	241	VAL	0	0.010	0.005	5.385	-0.046	-0.046	0.000	0.000	0.000	0.000
219	A	242	GLY	0	-0.008	0.000	8.534	-0.112	-0.112	0.000	0.000	0.000	0.000
220	A	243	GLU	-1	-0.945	-0.986	9.513	-0.285	-0.285	0.000	0.000	0.000	0.000
221	A	244	VAL	0	-0.007	0.002	10.100	0.019	0.019	0.000	0.000	0.000	0.000
222	A	245	ARG	1	0.804	0.871	7.287	1.278	1.278	0.000	0.000	0.000	0.000
223	A	246	LEU	0	-0.045	-0.032	9.809	0.083	0.083	0.000	0.000	0.000	0.000
224	A	247	ALA	0	-0.010	-0.003	13.109	0.051	0.051	0.000	0.000	0.000	0.000
225	A	248	GLU	-1	-0.891	-0.947	9.590	-1.758	-1.758	0.000	0.000	0.000	0.000
226	A	249	GLU	-1	-0.877	-0.948	10.758	-0.294	-0.294	0.000	0.000	0.000	0.000
227	A	250	ALA	0	-0.016	-0.014	14.098	0.066	0.066	0.000	0.000	0.000	0.000
228	A	251	GLU	-1	-0.859	-0.926	16.373	-0.519	-0.519	0.000	0.000	0.000	0.000
229	A	252	TYR	0	-0.003	-0.017	12.260	0.069	0.069	0.000	0.000	0.000	0.000
230	A	253	ILE	0	-0.046	-0.022	17.488	0.057	0.057	0.000	0.000	0.000	0.000
231	A	254	ASP	-1	-0.877	-0.938	19.991	-0.264	-0.264	0.000	0.000	0.000	0.000
232	A	255	ARG	1	0.817	0.885	18.463	0.595	0.595	0.000	0.000	0.000	0.000
233	A	256	LEU	0	-0.018	-0.003	21.452	0.028	0.028	0.000	0.000	0.000	0.000
234	A	257	LEU	0	-0.004	-0.014	23.235	0.033	0.033	0.000	0.000	0.000	0.000
235	A	258	GLU	-1	-0.842	-0.906	25.548	-0.277	-0.277	0.000	0.000	0.000	0.000
236	A	259	GLY	0	0.006	0.016	26.064	0.011	0.011	0.000	0.000	0.000	0.000
237	A	260	ILE	0	-0.010	-0.015	26.286	0.020	0.020	0.000	0.000	0.000	0.000
238	A	261	ALA	0	-0.057	-0.024	29.250	0.016	0.016	0.000	0.000	0.000	0.000
239	A	262	LYS	1	0.745	0.848	28.154	0.277	0.277	0.000	0.000	0.000	0.000
240	A	263	GLY	0	-0.042	-0.006	31.995	0.007	0.007	0.000	0.000	0.000	0.000
241	A	264	GLU	-1	-0.858	-0.909	29.595	-0.232	-0.232	0.000	0.000	0.000	0.000
242	A	265	ARG	1	0.783	0.866	26.345	0.266	0.266	0.000	0.000	0.000	0.000
243	A	266	VAL	0	-0.010	0.010	24.550	-0.032	-0.032	0.000	0.000	0.000	0.000
244	A	267	ALA	0	-0.019	-0.006	24.946	0.021	0.021	0.000	0.000	0.000	0.000
245	A	268	TYR	0	-0.038	-0.029	24.456	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	269	GLY	0	0.092	0.056	25.146	0.018	0.018	0.000	0.000	0.000	0.000
247	A	270	LEU	0	-0.020	-0.018	23.282	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	271	ASP	-1	-0.856	-0.931	25.725	-0.059	-0.059	0.000	0.000	0.000	0.000
249	A	272	GLU	-1	-0.789	-0.869	28.118	-0.150	-0.150	0.000	0.000	0.000	0.000
250	A	273	VAL	0	0.028	0.019	21.686	-0.017	-0.017	0.000	0.000	0.000	0.000
251	A	274	ARG	1	0.848	0.912	24.729	0.025	0.025	0.000	0.000	0.000	0.000
252	A	275	GLU	-1	-0.849	-0.913	26.365	-0.131	-0.131	0.000	0.000	0.000	0.000
253	A	276	ALA	0	0.021	0.001	25.281	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	277	HIS	0	-0.038	-0.045	20.491	-0.037	-0.037	0.000	0.000	0.000	0.000
255	A	278	ASN	0	-0.077	-0.030	24.736	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	279	TYR	0	-0.003	-0.002	27.957	0.005	0.005	0.000	0.000	0.000	0.000
257	A	280	ARG	1	0.779	0.869	21.811	0.174	0.174	0.000	0.000	0.000	0.000
258	A	281	ALA	0	0.025	0.020	23.764	-0.032	-0.032	0.000	0.000	0.000	0.000
259	A	282	ILE	0	-0.032	-0.003	18.908	-0.017	-0.017	0.000	0.000	0.000	0.000
260	A	283	GLU	-1	-0.897	-0.910	19.047	-0.592	-0.592	0.000	0.000	0.000	0.000
261	A	284	VAL	0	0.003	-0.010	14.905	-0.081	-0.081	0.000	0.000	0.000	0.000
262	A	285	LEU	0	-0.001	0.002	15.918	0.081	0.081	0.000	0.000	0.000	0.000
263	A	286	LEU	0	0.002	0.004	15.472	-0.079	-0.079	0.000	0.000	0.000	0.000
264	A	287	VAL	0	-0.005	-0.021	14.652	0.070	0.070	0.000	0.000	0.000	0.000
265	A	288	ALA	0	0.048	0.033	15.353	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	289	ASP	-1	-0.710	-0.829	14.296	0.272	0.272	0.000	0.000	0.000	0.000
267	A	290	GLU	-1	-0.864	-0.917	16.160	0.162	0.162	0.000	0.000	0.000	0.000
268	A	291	PHE	0	0.041	0.017	19.533	0.005	0.005	0.000	0.000	0.000	0.000
269	A	292	LEU	0	-0.018	-0.005	13.789	0.012	0.012	0.000	0.000	0.000	0.000
270	A	293	LEU	0	-0.118	-0.060	16.778	0.030	0.030	0.000	0.000	0.000	0.000
271	A	294	GLU	-1	-0.857	-0.927	19.351	0.117	0.117	0.000	0.000	0.000	0.000
272	A	295	GLU	-1	-0.812	-0.898	21.178	0.039	0.039	0.000	0.000	0.000	0.000
273	A	296	ARG	1	0.839	0.894	14.842	-0.252	-0.252	0.000	0.000	0.000	0.000
274	A	297	GLU	-1	-0.884	-0.918	20.663	0.250	0.250	0.000	0.000	0.000	0.000
275	A	298	LYS	1	0.722	0.849	23.857	-0.087	-0.087	0.000	0.000	0.000	0.000
276	A	299	TRP	0	-0.068	-0.055	22.010	-0.020	-0.020	0.000	0.000	0.000	0.000
277	A	300	ASP	-1	-0.781	-0.863	18.505	0.100	0.100	0.000	0.000	0.000	0.000
278	A	301	VAL	0	0.012	0.010	17.577	-0.028	-0.028	0.000	0.000	0.000	0.000
279	A	302	ASP	-1	-0.756	-0.846	14.553	0.163	0.163	0.000	0.000	0.000	0.000
280	A	303	GLY	0	0.029	0.006	15.627	-0.040	-0.040	0.000	0.000	0.000	0.000
281	A	304	LEU	0	-0.016	0.005	18.280	-0.032	-0.032	0.000	0.000	0.000	0.000
282	A	305	LEU	0	-0.008	-0.006	12.485	-0.043	-0.043	0.000	0.000	0.000	0.000
283	A	306	ARG	1	0.815	0.888	13.705	-0.122	-0.122	0.000	0.000	0.000	0.000
284	A	307	GLU	-1	-0.756	-0.839	14.971	-0.183	-0.183	0.000	0.000	0.000	0.000
285	A	308	VAL	0	-0.017	0.009	15.956	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	309	GLU	-1	-0.783	-0.865	10.394	-1.143	-1.143	0.000	0.000	0.000	0.000
287	A	310	GLU	-1	-0.962	-0.983	14.496	-0.198	-0.198	0.000	0.000	0.000	0.000
288	A	311	SER	0	-0.074	-0.039	16.506	0.026	0.026	0.000	0.000	0.000	0.000
289	A	312	GLY	0	0.005	0.004	16.536	0.008	0.008	0.000	0.000	0.000	0.000
290	A	313	GLY	0	-0.008	0.001	16.888	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	314	LYS	1	0.831	0.917	8.764	2.019	2.019	0.000	0.000	0.000	0.000
292	A	315	VAL	0	0.005	-0.005	11.164	0.167	0.167	0.000	0.000	0.000	0.000
293	A	316	VAL	0	0.001	0.009	10.794	-0.242	-0.242	0.000	0.000	0.000	0.000
294	A	317	ILE	0	-0.066	-0.038	9.760	0.186	0.186	0.000	0.000	0.000	0.000
295	A	318	MET	0	0.012	0.026	10.996	0.051	0.051	0.000	0.000	0.000	0.000
296	A	319	SER	0	-0.031	-0.044	13.000	0.084	0.084	0.000	0.000	0.000	0.000
297	A	320	THR	0	-0.076	-0.080	14.620	-0.043	-0.043	0.000	0.000	0.000	0.000
298	A	321	GLU	-1	-0.952	-0.966	15.816	0.408	0.408	0.000	0.000	0.000	0.000
299	A	322	PHE	0	0.017	0.000	12.431	-0.048	-0.048	0.000	0.000	0.000	0.000
300	A	323	GLU	-1	-0.775	-0.878	17.440	-0.034	-0.034	0.000	0.000	0.000	0.000
301	A	324	PRO	0	0.051	0.031	15.691	0.017	0.017	0.000	0.000	0.000	0.000
302	A	325	GLY	0	0.103	0.049	16.973	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	326	LYS	1	0.788	0.894	17.892	-0.038	-0.038	0.000	0.000	0.000	0.000
304	A	327	ARG	1	0.806	0.898	21.208	0.093	0.093	0.000	0.000	0.000	0.000
305	A	328	LEU	0	0.048	0.031	17.437	0.004	0.004	0.000	0.000	0.000	0.000
306	A	329	MET	0	-0.035	-0.017	20.928	0.002	0.002	0.000	0.000	0.000	0.000
307	A	330	SER	0	-0.110	-0.062	23.126	0.008	0.008	0.000	0.000	0.000	0.000
308	A	331	LEU	0	-0.031	-0.003	23.584	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	332	GLY	0	0.009	0.004	25.777	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	333	GLY	0	-0.028	-0.024	21.765	0.015	0.015	0.000	0.000	0.000	0.000
311	A	334	ILE	0	-0.044	-0.018	19.333	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	335	ALA	0	0.019	0.002	20.353	0.018	0.018	0.000	0.000	0.000	0.000
313	A	336	ALA	0	-0.023	-0.010	20.162	-0.028	-0.028	0.000	0.000	0.000	0.000
314	A	337	LEU	0	0.038	0.043	18.809	0.031	0.031	0.000	0.000	0.000	0.000
315	A	338	LEU	0	-0.036	-0.019	21.748	-0.020	-0.020	0.000	0.000	0.000	0.000
316	A	339	ARG	1	0.857	0.921	19.730	0.428	0.428	0.000	0.000	0.000	0.000
317	A	340	PHE	0	-0.046	-0.030	25.435	0.008	0.008	0.000	0.000	0.000	0.000
318	A	341	ASN	0	0.016	0.001	28.544	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	342	VAL	0	0.020	0.000	28.879	0.002	0.002	0.000	0.000	0.000	0.000
320	A	343	LYS	1	0.784	0.885	31.866	0.139	0.139	0.000	0.000	0.000	0.000
321	A	344	GLY	0	-0.045	-0.008	34.576	0.011	0.011	0.000	0.000	0.000	0.000

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