FMO DATABASE

FMODB ID: ZYZ9N

Calculation Name: 3FLE-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: 3FLE

Chain ID: A

ChEMBL ID:
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UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-03-14

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3380393.571027
FMO2-HF: Nuclear repulsion	3282357.079712
FMO2-HF: Total energy	-98036.491315
FMO2-MP2: Total energy	-98323.023282

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:44:LYS)

Summations of interaction energy for fragment #1(A:44:LYS)

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.
17.534	16.511	13.718	-5.4	-7.296	-0.033

Interaction energy analysis for fragmet #1(A:44:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.957 / q_NPA : 0.965

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	46	THR	0	-0.011	-0.014	3.789	-7.228	-5.478	-0.015	-0.790	-0.945	0.000
4	A	47	ALA	0	0.024	0.037	6.013	3.290	3.290	0.000	0.000	0.000	0.000
5	A	48	THR	0	-0.011	-0.007	9.238	-1.477	-1.477	0.000	0.000	0.000	0.000
6	A	49	LEU	0	-0.021	-0.011	12.062	1.340	1.340	0.000	0.000	0.000	0.000
7	A	50	PHE	0	0.002	-0.001	14.947	0.393	0.393	0.000	0.000	0.000	0.000
8	A	51	LEU	0	0.004	0.012	18.614	0.350	0.350	0.000	0.000	0.000	0.000
9	A	52	HIS	0	0.016	0.017	21.261	0.142	0.142	0.000	0.000	0.000	0.000
10	A	53	GLY	0	0.022	0.008	25.016	-0.102	-0.102	0.000	0.000	0.000	0.000
11	A	54	TYR	0	0.021	-0.012	27.766	0.095	0.095	0.000	0.000	0.000	0.000
12	A	55	GLY	0	-0.058	-0.022	30.682	0.212	0.212	0.000	0.000	0.000	0.000
13	A	56	GLY	0	-0.028	-0.004	29.094	0.197	0.197	0.000	0.000	0.000	0.000
14	A	57	SER	0	-0.029	-0.015	27.061	0.050	0.050	0.000	0.000	0.000	0.000
15	A	58	GLU	-1	-0.764	-0.889	23.679	-11.653	-11.653	0.000	0.000	0.000	0.000
16	A	59	ARG	1	0.918	0.958	24.946	9.571	9.571	0.000	0.000	0.000	0.000
17	A	60	SER	0	-0.063	-0.035	26.721	0.224	0.224	0.000	0.000	0.000	0.000
18	A	61	GLU	-1	-0.789	-0.920	21.476	-13.811	-13.811	0.000	0.000	0.000	0.000
19	A	62	THR	0	-0.034	-0.018	23.230	-0.264	-0.264	0.000	0.000	0.000	0.000
20	A	63	PHE	0	-0.009	0.006	24.454	-0.137	-0.137	0.000	0.000	0.000	0.000
21	A	64	MET	0	-0.009	0.010	22.184	0.018	0.018	0.000	0.000	0.000	0.000
22	A	65	VAL	0	0.075	0.038	19.316	-0.195	-0.195	0.000	0.000	0.000	0.000
23	A	66	LYS	1	0.953	0.976	20.314	10.126	10.126	0.000	0.000	0.000	0.000
24	A	67	GLN	0	-0.053	-0.028	22.396	0.408	0.408	0.000	0.000	0.000	0.000
25	A	68	ALA	0	0.076	0.014	16.968	0.036	0.036	0.000	0.000	0.000	0.000
26	A	69	LEU	0	-0.004	0.005	17.575	-0.081	-0.081	0.000	0.000	0.000	0.000
27	A	70	ASN	0	-0.069	-0.035	19.270	0.051	0.051	0.000	0.000	0.000	0.000
28	A	71	LYS	1	0.901	0.958	18.063	12.171	12.171	0.000	0.000	0.000	0.000
29	A	72	ASN	0	-0.041	-0.016	16.466	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	73	VAL	0	-0.019	0.003	12.857	-0.575	-0.575	0.000	0.000	0.000	0.000
31	A	74	THR	0	-0.021	-0.031	11.837	-0.695	-0.695	0.000	0.000	0.000	0.000
32	A	75	ASN	0	-0.008	-0.010	13.850	0.141	0.141	0.000	0.000	0.000	0.000
33	A	76	GLU	-1	-0.800	-0.908	12.242	-18.297	-18.297	0.000	0.000	0.000	0.000
34	A	77	VAL	0	-0.039	-0.031	15.086	-0.143	-0.143	0.000	0.000	0.000	0.000
35	A	78	ILE	0	-0.026	0.004	15.119	0.553	0.553	0.000	0.000	0.000	0.000
36	A	79	THR	0	-0.061	-0.032	18.226	-0.104	-0.104	0.000	0.000	0.000	0.000
37	A	80	ALA	0	-0.005	-0.001	17.593	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	81	ARG	1	0.864	0.920	19.691	12.063	12.063	0.000	0.000	0.000	0.000
39	A	82	VAL	0	0.007	0.004	21.293	-0.254	-0.254	0.000	0.000	0.000	0.000
40	A	83	SER	0	0.012	0.003	23.937	0.219	0.219	0.000	0.000	0.000	0.000
41	A	84	SER	0	0.075	0.027	27.364	-0.147	-0.147	0.000	0.000	0.000	0.000
42	A	85	GLU	-1	-0.908	-0.952	28.272	-10.333	-10.333	0.000	0.000	0.000	0.000
43	A	86	GLY	0	-0.006	0.003	24.638	-0.262	-0.262	0.000	0.000	0.000	0.000
44	A	87	LYS	1	0.904	0.953	23.179	11.244	11.244	0.000	0.000	0.000	0.000
45	A	88	VAL	0	0.028	-0.002	18.501	0.215	0.215	0.000	0.000	0.000	0.000
46	A	89	TYR	0	-0.036	-0.014	21.353	-0.108	-0.108	0.000	0.000	0.000	0.000
47	A	90	PHE	0	-0.021	-0.012	15.550	0.066	0.066	0.000	0.000	0.000	0.000
48	A	91	ASP	-1	-0.870	-0.937	20.094	-13.537	-13.537	0.000	0.000	0.000	0.000
49	A	92	LYS	1	0.939	0.986	19.085	13.394	13.394	0.000	0.000	0.000	0.000
50	A	93	LYS	1	0.895	0.934	16.471	15.056	15.056	0.000	0.000	0.000	0.000
51	A	94	LEU	0	-0.004	-0.002	10.678	-0.171	-0.171	0.000	0.000	0.000	0.000
52	A	95	SER	0	-0.029	-0.005	11.211	0.168	0.168	0.000	0.000	0.000	0.000
53	A	96	GLU	-1	-0.956	-0.992	8.826	-22.750	-22.750	0.000	0.000	0.000	0.000
54	A	97	ASP	-1	-0.877	-0.911	8.108	-19.500	-19.500	0.000	0.000	0.000	0.000
55	A	98	ALA	0	-0.067	-0.016	8.793	0.938	0.938	0.000	0.000	0.000	0.000
56	A	99	ALA	0	0.001	-0.006	7.402	-2.792	-2.792	0.000	0.000	0.000	0.000
57	A	100	ASN	0	-0.033	-0.002	7.475	-0.589	-0.589	0.000	0.000	0.000	0.000
58	A	101	PRO	0	0.038	0.040	8.417	1.736	1.736	0.000	0.000	0.000	0.000
59	A	102	ILE	0	0.005	-0.006	11.458	-0.820	-0.820	0.000	0.000	0.000	0.000
60	A	103	VAL	0	-0.016	-0.012	12.843	0.543	0.543	0.000	0.000	0.000	0.000
61	A	104	LYS	1	0.868	0.947	15.557	12.876	12.876	0.000	0.000	0.000	0.000
62	A	105	VAL	0	0.003	0.006	17.664	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	106	GLU	-1	-0.740	-0.883	20.241	-10.723	-10.723	0.000	0.000	0.000	0.000
64	A	107	PHE	0	-0.024	-0.021	21.186	-0.214	-0.214	0.000	0.000	0.000	0.000
65	A	108	LYS	1	0.849	0.910	25.729	11.059	11.059	0.000	0.000	0.000	0.000
66	A	109	ASP	-1	-0.854	-0.911	28.781	-9.672	-9.672	0.000	0.000	0.000	0.000
67	A	110	ASN	0	-0.014	-0.007	29.044	-0.152	-0.152	0.000	0.000	0.000	0.000
68	A	111	LYS	1	0.892	0.933	30.038	8.870	8.870	0.000	0.000	0.000	0.000
69	A	112	ASN	0	0.041	0.038	29.463	0.535	0.535	0.000	0.000	0.000	0.000
70	A	113	GLY	0	-0.022	-0.013	30.070	-0.289	-0.289	0.000	0.000	0.000	0.000
71	A	114	ASN	0	-0.011	-0.004	29.842	-0.256	-0.256	0.000	0.000	0.000	0.000
72	A	115	PHE	0	0.056	0.006	26.581	-0.300	-0.300	0.000	0.000	0.000	0.000
73	A	116	LYS	1	0.940	0.964	25.201	10.446	10.446	0.000	0.000	0.000	0.000
74	A	117	GLU	-1	-0.864	-0.933	24.805	-11.559	-11.559	0.000	0.000	0.000	0.000
75	A	118	ASN	0	0.058	0.026	24.375	-0.150	-0.150	0.000	0.000	0.000	0.000
76	A	119	ALA	0	0.001	0.008	21.121	-0.536	-0.536	0.000	0.000	0.000	0.000
77	A	120	TYR	0	-0.052	-0.016	20.061	-0.782	-0.782	0.000	0.000	0.000	0.000
78	A	121	TRP	0	0.019	0.009	20.398	-0.805	-0.805	0.000	0.000	0.000	0.000
79	A	122	ILE	0	-0.016	0.001	16.393	-0.637	-0.637	0.000	0.000	0.000	0.000
80	A	123	LYS	1	0.903	0.951	15.651	15.795	15.795	0.000	0.000	0.000	0.000
81	A	124	GLU	-1	-0.835	-0.924	15.797	-17.287	-17.287	0.000	0.000	0.000	0.000
82	A	125	VAL	0	-0.060	-0.024	15.259	-0.271	-0.271	0.000	0.000	0.000	0.000
83	A	126	LEU	0	-0.013	0.009	11.058	-1.083	-1.083	0.000	0.000	0.000	0.000
84	A	127	SER	0	0.023	-0.011	11.473	-2.034	-2.034	0.000	0.000	0.000	0.000
85	A	128	GLN	0	0.006	0.054	13.448	-0.433	-0.433	0.000	0.000	0.000	0.000
86	A	129	LEU	0	0.018	-0.001	10.752	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	130	LYS	1	0.890	0.966	6.174	39.121	39.121	0.000	0.000	0.000	0.000
88	A	131	SER	0	-0.048	-0.063	9.929	-0.628	-0.628	0.000	0.000	0.000	0.000
89	A	132	GLN	0	-0.065	-0.023	13.018	0.796	0.796	0.000	0.000	0.000	0.000
90	A	133	PHE	0	0.050	0.017	10.689	0.497	0.497	0.000	0.000	0.000	0.000
91	A	134	GLY	0	0.024	0.033	7.773	-1.532	-1.532	0.000	0.000	0.000	0.000
92	A	135	ILE	0	-0.007	0.008	5.589	-7.911	-7.911	0.000	0.000	0.000	0.000
93	A	136	GLN	0	-0.082	-0.068	1.759	-9.033	-14.814	13.279	-3.265	-4.234	-0.017
94	A	137	GLN	0	-0.038	-0.021	2.819	-15.747	-12.782	0.455	-1.344	-2.076	-0.016
95	A	138	PHE	0	0.009	-0.012	5.288	1.785	1.828	-0.001	-0.001	-0.041	0.000
96	A	139	ASN	0	0.048	0.026	8.845	-0.894	-0.894	0.000	0.000	0.000	0.000
97	A	140	PHE	0	-0.012	-0.006	11.835	0.409	0.409	0.000	0.000	0.000	0.000
98	A	141	VAL	0	0.042	0.020	15.237	0.477	0.477	0.000	0.000	0.000	0.000
99	A	142	GLY	0	0.056	0.048	18.525	0.085	0.085	0.000	0.000	0.000	0.000
100	A	143	HIS	0	-0.027	-0.017	21.694	0.272	0.272	0.000	0.000	0.000	0.000
101	A	144	SER	0	-0.002	0.000	25.381	0.246	0.246	0.000	0.000	0.000	0.000
102	A	145	MET	0	-0.003	-0.014	26.470	-0.162	-0.162	0.000	0.000	0.000	0.000
103	A	146	GLY	0	0.019	0.018	23.694	-0.169	-0.169	0.000	0.000	0.000	0.000
104	A	147	ASN	0	0.013	-0.009	22.108	-1.214	-1.214	0.000	0.000	0.000	0.000
105	A	148	MET	0	-0.056	-0.004	23.047	-0.391	-0.391	0.000	0.000	0.000	0.000
106	A	149	SER	0	-0.038	-0.038	23.035	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	150	PHE	0	0.061	0.017	14.440	-0.432	-0.432	0.000	0.000	0.000	0.000
108	A	151	ALA	0	0.025	0.020	19.408	-0.649	-0.649	0.000	0.000	0.000	0.000
109	A	152	PHE	0	-0.002	-0.031	21.991	0.085	0.085	0.000	0.000	0.000	0.000
110	A	153	TYR	0	0.005	0.019	12.846	0.311	0.311	0.000	0.000	0.000	0.000
111	A	154	MET	0	0.018	0.019	13.571	-0.610	-0.610	0.000	0.000	0.000	0.000
112	A	155	LYS	1	0.895	0.950	17.947	12.553	12.553	0.000	0.000	0.000	0.000
113	A	156	ASN	0	-0.056	-0.018	20.656	0.686	0.686	0.000	0.000	0.000	0.000
114	A	157	TYR	0	0.007	-0.010	15.986	0.358	0.358	0.000	0.000	0.000	0.000
115	A	158	GLY	0	0.011	0.002	14.846	-1.407	-1.407	0.000	0.000	0.000	0.000
116	A	159	ASP	-1	-0.877	-0.964	14.317	-19.859	-19.859	0.000	0.000	0.000	0.000
117	A	160	ASP	-1	-0.893	-0.919	12.902	-23.356	-23.356	0.000	0.000	0.000	0.000
118	A	161	ARG	1	0.984	0.971	9.069	23.262	23.262	0.000	0.000	0.000	0.000
119	A	162	HIS	1	0.808	0.897	8.140	19.697	19.697	0.000	0.000	0.000	0.000
120	A	163	LEU	0	0.032	0.014	9.789	-0.064	-0.064	0.000	0.000	0.000	0.000
121	A	164	PRO	0	-0.040	-0.002	6.766	-2.939	-2.939	0.000	0.000	0.000	0.000
122	A	165	GLN	0	-0.038	-0.029	5.858	5.372	5.372	0.000	0.000	0.000	0.000
123	A	166	LEU	0	0.011	0.026	7.717	-1.758	-1.758	0.000	0.000	0.000	0.000
124	A	167	LYS	1	0.869	0.941	5.532	41.034	41.034	0.000	0.000	0.000	0.000
125	A	168	LYS	1	0.885	0.949	9.892	22.136	22.136	0.000	0.000	0.000	0.000
126	A	169	GLU	-1	-0.775	-0.852	13.117	-17.960	-17.960	0.000	0.000	0.000	0.000
127	A	170	VAL	0	-0.002	0.010	16.489	0.797	0.797	0.000	0.000	0.000	0.000
128	A	171	ASN	0	-0.044	-0.052	19.227	0.002	0.002	0.000	0.000	0.000	0.000
129	A	172	ILE	0	0.035	0.027	22.422	0.535	0.535	0.000	0.000	0.000	0.000
130	A	173	ALA	0	0.005	-0.009	25.422	0.098	0.098	0.000	0.000	0.000	0.000
131	A	174	GLY	0	0.023	0.022	26.852	0.117	0.117	0.000	0.000	0.000	0.000
132	A	175	VAL	0	0.007	0.054	27.446	0.349	0.349	0.000	0.000	0.000	0.000
133	A	176	TYR	0	0.049	0.033	23.094	0.286	0.286	0.000	0.000	0.000	0.000
134	A	177	ASN	0	0.017	-0.004	29.451	0.011	0.011	0.000	0.000	0.000	0.000
135	A	178	GLY	0	-0.034	0.001	32.683	0.349	0.349	0.000	0.000	0.000	0.000
136	A	179	ILE	0	-0.023	-0.016	33.158	-0.310	-0.310	0.000	0.000	0.000	0.000
137	A	180	LEU	0	0.076	0.040	36.007	0.183	0.183	0.000	0.000	0.000	0.000
138	A	181	ASN	0	-0.014	-0.009	39.175	0.022	0.022	0.000	0.000	0.000	0.000
139	A	182	MET	0	-0.046	-0.006	35.292	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	183	ASN	0	-0.008	-0.007	35.633	0.094	0.094	0.000	0.000	0.000	0.000
141	A	184	GLU	-1	-0.884	-0.964	37.342	-8.722	-8.722	0.000	0.000	0.000	0.000
142	A	185	ASN	0	-0.031	-0.005	40.554	0.159	0.159	0.000	0.000	0.000	0.000
143	A	186	VAL	0	0.079	0.018	41.761	-0.156	-0.156	0.000	0.000	0.000	0.000
144	A	187	ASN	0	-0.010	-0.005	41.824	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	188	GLU	-1	-0.833	-0.908	42.219	-7.478	-7.478	0.000	0.000	0.000	0.000
146	A	189	ILE	0	-0.061	-0.027	36.997	0.016	0.016	0.000	0.000	0.000	0.000
147	A	190	ILE	0	0.010	-0.009	39.074	-0.047	-0.047	0.000	0.000	0.000	0.000
148	A	191	VAL	0	-0.019	0.002	33.610	-0.145	-0.145	0.000	0.000	0.000	0.000
149	A	192	ASP	-1	-0.833	-0.910	34.522	-9.162	-9.162	0.000	0.000	0.000	0.000
150	A	193	LYS	1	0.935	0.949	34.226	8.657	8.657	0.000	0.000	0.000	0.000
151	A	194	GLN	0	0.014	0.005	30.656	-0.251	-0.251	0.000	0.000	0.000	0.000
152	A	195	GLY	0	0.081	0.048	30.241	-0.343	-0.343	0.000	0.000	0.000	0.000
153	A	196	LYS	1	0.877	0.933	31.757	8.917	8.917	0.000	0.000	0.000	0.000
154	A	197	PRO	0	-0.002	-0.005	32.727	0.247	0.247	0.000	0.000	0.000	0.000
155	A	198	SER	0	-0.024	0.009	35.776	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	199	ARG	1	0.887	0.934	38.385	8.176	8.176	0.000	0.000	0.000	0.000
157	A	200	MET	0	-0.005	0.029	33.029	-0.133	-0.133	0.000	0.000	0.000	0.000
158	A	201	ASN	0	0.010	-0.007	35.246	0.383	0.383	0.000	0.000	0.000	0.000
159	A	202	ALA	0	-0.004	-0.023	34.510	-0.223	-0.223	0.000	0.000	0.000	0.000
160	A	203	ALA	0	0.006	-0.005	30.172	-0.110	-0.110	0.000	0.000	0.000	0.000
161	A	204	TYR	0	0.041	0.008	29.729	-0.178	-0.178	0.000	0.000	0.000	0.000
162	A	205	ARG	1	0.933	0.947	30.023	8.579	8.579	0.000	0.000	0.000	0.000
163	A	206	GLN	0	-0.037	-0.021	29.191	-0.379	-0.379	0.000	0.000	0.000	0.000
164	A	207	LEU	0	0.008	0.009	24.154	-0.384	-0.384	0.000	0.000	0.000	0.000
165	A	208	LEU	0	0.035	0.032	26.056	-0.272	-0.272	0.000	0.000	0.000	0.000
166	A	209	SER	0	-0.073	-0.043	25.090	-0.080	-0.080	0.000	0.000	0.000	0.000
167	A	210	LEU	0	0.029	0.023	20.706	-0.335	-0.335	0.000	0.000	0.000	0.000
168	A	211	TYR	0	0.075	0.034	20.471	-0.592	-0.592	0.000	0.000	0.000	0.000
169	A	212	LYS	1	0.883	0.940	20.054	11.900	11.900	0.000	0.000	0.000	0.000
170	A	213	ILE	0	-0.018	0.028	16.009	-0.265	-0.265	0.000	0.000	0.000	0.000
171	A	214	TYR	0	-0.035	-0.061	15.741	-1.126	-1.126	0.000	0.000	0.000	0.000
172	A	215	CYS	0	-0.009	-0.018	15.843	-0.547	-0.547	0.000	0.000	0.000	0.000
173	A	216	GLY	0	-0.025	0.007	15.317	-0.558	-0.558	0.000	0.000	0.000	0.000
174	A	217	LYS	1	0.891	0.966	10.929	22.631	22.631	0.000	0.000	0.000	0.000
175	A	218	GLU	-1	-0.989	-1.013	11.313	-25.322	-25.322	0.000	0.000	0.000	0.000
176	A	219	ILE	0	0.023	0.012	12.049	-0.436	-0.436	0.000	0.000	0.000	0.000
177	A	220	GLU	-1	-0.887	-0.944	13.293	-19.276	-19.276	0.000	0.000	0.000	0.000
178	A	221	VAL	0	-0.008	-0.019	15.786	-0.538	-0.538	0.000	0.000	0.000	0.000
179	A	222	LEU	0	0.000	0.008	18.618	0.644	0.644	0.000	0.000	0.000	0.000
180	A	223	ASN	0	-0.079	-0.055	20.840	-0.063	-0.063	0.000	0.000	0.000	0.000
181	A	224	ILE	0	0.022	0.021	22.359	0.463	0.463	0.000	0.000	0.000	0.000
182	A	225	TYR	0	-0.060	-0.075	26.036	0.152	0.152	0.000	0.000	0.000	0.000
183	A	226	GLY	0	0.001	0.000	29.656	0.015	0.015	0.000	0.000	0.000	0.000
184	A	227	ASP	-1	-0.831	-0.908	32.911	-8.195	-8.195	0.000	0.000	0.000	0.000
185	A	228	LEU	0	-0.032	-0.037	36.425	0.070	0.070	0.000	0.000	0.000	0.000
186	A	229	GLU	-1	-0.869	-0.948	38.447	-7.930	-7.930	0.000	0.000	0.000	0.000
187	A	230	ASP	-1	-0.906	-0.903	41.265	-7.379	-7.379	0.000	0.000	0.000	0.000
188	A	231	GLY	0	0.007	0.003	43.594	0.154	0.154	0.000	0.000	0.000	0.000
189	A	232	SER	0	-0.098	-0.091	42.057	0.006	0.006	0.000	0.000	0.000	0.000
190	A	233	HIS	0	-0.018	0.010	38.772	-0.096	-0.096	0.000	0.000	0.000	0.000
191	A	234	SER	0	-0.001	-0.004	36.728	-0.198	-0.198	0.000	0.000	0.000	0.000
192	A	235	ASP	-1	-0.642	-0.793	32.939	-9.488	-9.488	0.000	0.000	0.000	0.000
193	A	236	GLY	0	0.029	0.007	35.733	-0.075	-0.075	0.000	0.000	0.000	0.000
194	A	237	ARG	1	0.847	0.917	35.301	8.433	8.433	0.000	0.000	0.000	0.000
195	A	238	VAL	0	-0.033	-0.027	32.035	0.066	0.066	0.000	0.000	0.000	0.000
196	A	239	SER	0	0.084	0.051	35.197	0.093	0.093	0.000	0.000	0.000	0.000
197	A	240	ASN	0	0.015	-0.026	33.535	-0.223	-0.223	0.000	0.000	0.000	0.000
198	A	241	SER	0	0.057	0.042	32.949	-0.360	-0.360	0.000	0.000	0.000	0.000
199	A	242	SER	0	-0.017	-0.003	32.552	-0.386	-0.386	0.000	0.000	0.000	0.000
200	A	243	SER	0	-0.009	-0.067	28.555	-0.245	-0.245	0.000	0.000	0.000	0.000
201	A	244	GLN	0	0.007	0.012	28.449	-0.222	-0.222	0.000	0.000	0.000	0.000
202	A	245	SER	0	-0.070	-0.039	30.150	-0.147	-0.147	0.000	0.000	0.000	0.000
203	A	246	LEU	0	0.007	-0.003	22.654	-0.041	-0.041	0.000	0.000	0.000	0.000
204	A	247	GLN	0	-0.021	-0.004	25.331	-0.457	-0.457	0.000	0.000	0.000	0.000
205	A	248	TYR	0	0.011	0.027	26.683	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	249	LEU	0	-0.062	-0.020	24.537	0.007	0.007	0.000	0.000	0.000	0.000
207	A	250	LEU	0	0.017	0.019	20.170	-0.339	-0.339	0.000	0.000	0.000	0.000
208	A	251	ARG	1	0.799	0.903	22.778	11.133	11.133	0.000	0.000	0.000	0.000
209	A	252	GLY	0	0.051	0.029	24.124	0.264	0.264	0.000	0.000	0.000	0.000
210	A	253	SER	0	-0.072	-0.055	19.869	-0.358	-0.358	0.000	0.000	0.000	0.000
211	A	254	THR	0	-0.032	-0.027	17.691	-0.610	-0.610	0.000	0.000	0.000	0.000
212	A	255	LYS	1	0.921	1.002	12.428	23.521	23.521	0.000	0.000	0.000	0.000
213	A	256	SER	0	-0.004	-0.004	17.320	0.879	0.879	0.000	0.000	0.000	0.000
214	A	257	TYR	0	-0.040	-0.043	19.214	-0.472	-0.472	0.000	0.000	0.000	0.000
215	A	258	GLN	0	0.018	0.018	21.996	0.244	0.244	0.000	0.000	0.000	0.000
216	A	259	GLU	-1	-0.742	-0.840	23.777	-11.207	-11.207	0.000	0.000	0.000	0.000
217	A	260	MET	0	-0.020	0.006	23.349	0.352	0.352	0.000	0.000	0.000	0.000
218	A	261	LYS	1	0.971	0.995	27.709	8.816	8.816	0.000	0.000	0.000	0.000
219	A	262	PHE	0	0.014	0.007	26.416	0.314	0.314	0.000	0.000	0.000	0.000
220	A	263	LYS	1	0.919	0.965	31.898	8.347	8.347	0.000	0.000	0.000	0.000
221	A	264	GLY	0	0.045	0.028	35.643	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	265	ALA	0	0.042	0.011	37.189	-0.150	-0.150	0.000	0.000	0.000	0.000
223	A	266	LYS	1	0.869	0.925	32.779	8.939	8.939	0.000	0.000	0.000	0.000
224	A	267	ALA	0	-0.003	0.015	32.894	-0.344	-0.344	0.000	0.000	0.000	0.000
225	A	268	GLN	0	0.086	0.024	33.942	-0.111	-0.111	0.000	0.000	0.000	0.000
226	A	269	HIS	1	0.769	0.856	31.470	9.601	9.601	0.000	0.000	0.000	0.000
227	A	270	SER	0	-0.011	-0.031	31.357	-0.263	-0.263	0.000	0.000	0.000	0.000
228	A	271	GLN	0	-0.026	0.006	31.661	-0.350	-0.350	0.000	0.000	0.000	0.000
229	A	272	LEU	0	-0.027	0.003	28.392	-0.143	-0.143	0.000	0.000	0.000	0.000
230	A	273	HIS	0	-0.016	-0.011	26.480	-0.160	-0.160	0.000	0.000	0.000	0.000
231	A	274	GLU	-1	-0.914	-0.960	27.644	-10.263	-10.263	0.000	0.000	0.000	0.000
232	A	275	ASN	0	0.052	0.032	28.898	0.516	0.516	0.000	0.000	0.000	0.000
233	A	276	LYS	1	0.928	0.938	26.771	9.614	9.614	0.000	0.000	0.000	0.000
234	A	277	ASP	-1	-0.894	-0.941	26.042	-10.051	-10.051	0.000	0.000	0.000	0.000
235	A	278	VAL	0	-0.020	0.007	24.996	-0.183	-0.183	0.000	0.000	0.000	0.000
236	A	279	ALA	0	-0.010	-0.018	22.949	-0.494	-0.494	0.000	0.000	0.000	0.000
237	A	280	ASN	0	0.013	-0.007	21.249	-0.859	-0.859	0.000	0.000	0.000	0.000
238	A	281	GLU	-1	-0.850	-0.914	20.807	-12.622	-12.622	0.000	0.000	0.000	0.000
239	A	282	ILE	0	-0.047	-0.031	18.153	-0.605	-0.605	0.000	0.000	0.000	0.000
240	A	283	ILE	0	-0.027	0.010	16.736	-1.033	-1.033	0.000	0.000	0.000	0.000
241	A	284	GLN	0	0.039	0.019	15.850	-0.768	-0.768	0.000	0.000	0.000	0.000
242	A	285	PHE	0	-0.011	0.003	16.618	-0.643	-0.643	0.000	0.000	0.000	0.000
243	A	286	LEU	0	-0.068	-0.070	13.306	-1.240	-1.240	0.000	0.000	0.000	0.000
244	A	287	TRP	0	-0.030	-0.035	10.298	-0.901	-0.901	0.000	0.000	0.000	0.000
245	A	288	GLU	-1	-0.948	-0.930	12.079	-14.080	-14.080	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:LYS)