FMO DATABASE

FMODB ID: Q1L5Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3382416.84276
FMO2-HF: Nuclear repulsion	3284376.39443
FMO2-HF: Total energy	-98040.44833
FMO2-MP2: Total energy	-98326.660696

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.
-20.146	-18.87	14.553	-7.239	-8.589	-0.069

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 : 0.950 / q_NPA : 0.972

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	-0.016	-0.001	3.318	-10.908	-8.314	0.029	-1.381	-1.241	0.001
4	A	47	ALA	0	0.019	0.030	5.521	4.050	4.050	0.000	0.000	0.000	0.000
5	A	48	THR	0	-0.009	-0.008	8.840	-1.093	-1.093	0.000	0.000	0.000	0.000
6	A	49	LEU	0	-0.017	-0.004	12.040	1.458	1.458	0.000	0.000	0.000	0.000
7	A	50	PHE	0	0.008	0.004	14.800	0.354	0.354	0.000	0.000	0.000	0.000
8	A	51	LEU	0	-0.013	-0.008	18.323	0.173	0.173	0.000	0.000	0.000	0.000
9	A	52	HIS	0	-0.020	-0.007	21.157	0.192	0.192	0.000	0.000	0.000	0.000
10	A	53	GLY	0	0.037	0.026	24.934	-0.200	-0.200	0.000	0.000	0.000	0.000
11	A	54	TYR	0	-0.045	-0.041	27.398	0.106	0.106	0.000	0.000	0.000	0.000
12	A	55	GLY	0	-0.035	-0.010	30.304	0.201	0.201	0.000	0.000	0.000	0.000
13	A	56	GLY	0	0.009	0.007	29.225	0.238	0.238	0.000	0.000	0.000	0.000
14	A	57	SER	0	-0.008	-0.013	27.292	0.136	0.136	0.000	0.000	0.000	0.000
15	A	58	GLU	-1	-0.692	-0.824	23.604	-12.013	-12.013	0.000	0.000	0.000	0.000
16	A	59	ARG	1	0.969	0.984	24.716	9.731	9.731	0.000	0.000	0.000	0.000
17	A	60	SER	0	-0.040	-0.024	26.923	0.118	0.118	0.000	0.000	0.000	0.000
18	A	61	GLU	-1	-0.739	-0.886	21.542	-14.171	-14.171	0.000	0.000	0.000	0.000
19	A	62	THR	0	-0.044	-0.024	23.061	-0.384	-0.384	0.000	0.000	0.000	0.000
20	A	63	PHE	0	0.034	0.028	24.438	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	64	MET	0	0.011	0.006	21.743	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	65	VAL	0	0.031	0.019	19.322	-0.269	-0.269	0.000	0.000	0.000	0.000
23	A	66	LYS	1	0.946	0.984	20.484	10.537	10.537	0.000	0.000	0.000	0.000
24	A	67	GLN	0	0.012	0.016	22.556	0.268	0.268	0.000	0.000	0.000	0.000
25	A	68	ALA	0	0.079	0.032	17.109	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	69	LEU	0	-0.015	-0.001	17.758	-0.101	-0.101	0.000	0.000	0.000	0.000
27	A	70	ASN	0	-0.103	-0.060	19.643	0.217	0.217	0.000	0.000	0.000	0.000
28	A	71	LYS	1	0.898	0.947	18.223	13.116	13.116	0.000	0.000	0.000	0.000
29	A	72	ASN	0	-0.038	-0.012	16.942	-0.156	-0.156	0.000	0.000	0.000	0.000
30	A	73	VAL	0	-0.005	0.015	13.251	-0.578	-0.578	0.000	0.000	0.000	0.000
31	A	74	THR	0	0.010	-0.011	11.435	-0.978	-0.978	0.000	0.000	0.000	0.000
32	A	75	ASN	0	0.012	0.007	12.989	0.480	0.480	0.000	0.000	0.000	0.000
33	A	76	GLU	-1	-0.823	-0.889	11.645	-18.435	-18.435	0.000	0.000	0.000	0.000
34	A	77	VAL	0	-0.008	-0.019	14.590	-0.508	-0.508	0.000	0.000	0.000	0.000
35	A	78	ILE	0	-0.044	-0.014	15.152	0.884	0.884	0.000	0.000	0.000	0.000
36	A	79	THR	0	-0.048	-0.051	18.291	-0.157	-0.157	0.000	0.000	0.000	0.000
37	A	80	ALA	0	0.001	0.004	17.778	0.230	0.230	0.000	0.000	0.000	0.000
38	A	81	ARG	1	0.779	0.854	19.883	12.135	12.135	0.000	0.000	0.000	0.000
39	A	82	VAL	0	0.002	-0.001	21.460	-0.191	-0.191	0.000	0.000	0.000	0.000
40	A	83	SER	0	-0.037	-0.065	24.206	0.246	0.246	0.000	0.000	0.000	0.000
41	A	84	SER	0	0.052	0.018	27.038	-0.261	-0.261	0.000	0.000	0.000	0.000
42	A	85	GLU	-1	-0.819	-0.870	28.643	-10.574	-10.574	0.000	0.000	0.000	0.000
43	A	86	GLY	0	-0.012	-0.007	24.838	-0.225	-0.225	0.000	0.000	0.000	0.000
44	A	87	LYS	1	0.851	0.933	23.499	11.235	11.235	0.000	0.000	0.000	0.000
45	A	88	VAL	0	0.016	0.002	18.578	0.158	0.158	0.000	0.000	0.000	0.000
46	A	89	TYR	0	-0.012	-0.010	21.831	-0.083	-0.083	0.000	0.000	0.000	0.000
47	A	90	PHE	0	-0.035	-0.015	15.786	0.076	0.076	0.000	0.000	0.000	0.000
48	A	91	ASP	-1	-0.814	-0.894	20.176	-13.674	-13.674	0.000	0.000	0.000	0.000
49	A	92	LYS	1	0.900	0.963	18.955	13.869	13.869	0.000	0.000	0.000	0.000
50	A	93	LYS	1	0.844	0.907	16.300	15.143	15.143	0.000	0.000	0.000	0.000
51	A	94	LEU	0	-0.002	0.015	11.284	0.212	0.212	0.000	0.000	0.000	0.000
52	A	95	SER	0	-0.069	-0.065	11.843	0.401	0.401	0.000	0.000	0.000	0.000
53	A	96	GLU	-1	-0.917	-0.968	8.774	-23.129	-23.129	0.000	0.000	0.000	0.000
54	A	97	ASP	-1	-0.914	-0.948	6.801	-22.084	-22.084	0.000	0.000	0.000	0.000
55	A	98	ALA	0	0.000	0.028	8.059	0.439	0.439	0.000	0.000	0.000	0.000
56	A	99	ALA	0	0.045	0.028	6.635	-3.365	-3.365	0.000	0.000	0.000	0.000
57	A	100	ASN	0	-0.073	-0.036	7.531	-0.283	-0.283	0.000	0.000	0.000	0.000
58	A	101	PRO	0	0.008	0.031	8.407	1.962	1.962	0.000	0.000	0.000	0.000
59	A	102	ILE	0	-0.010	-0.019	11.423	-0.852	-0.852	0.000	0.000	0.000	0.000
60	A	103	VAL	0	-0.020	-0.017	13.013	0.702	0.702	0.000	0.000	0.000	0.000
61	A	104	LYS	1	0.862	0.923	15.721	12.974	12.974	0.000	0.000	0.000	0.000
62	A	105	VAL	0	-0.020	-0.005	17.644	-0.171	-0.171	0.000	0.000	0.000	0.000
63	A	106	GLU	-1	-0.796	-0.863	20.578	-10.850	-10.850	0.000	0.000	0.000	0.000
64	A	107	PHE	0	0.016	0.008	21.698	0.058	0.058	0.000	0.000	0.000	0.000
65	A	108	LYS	1	0.821	0.887	26.049	11.387	11.387	0.000	0.000	0.000	0.000
66	A	109	ASP	-1	-0.749	-0.880	29.185	-9.743	-9.743	0.000	0.000	0.000	0.000
67	A	110	ASN	0	-0.046	-0.019	29.089	0.024	0.024	0.000	0.000	0.000	0.000
68	A	111	LYS	1	0.847	0.919	30.035	9.528	9.528	0.000	0.000	0.000	0.000
69	A	112	ASN	0	0.045	0.034	29.646	0.333	0.333	0.000	0.000	0.000	0.000
70	A	113	GLY	0	0.039	0.006	30.779	-0.153	-0.153	0.000	0.000	0.000	0.000
71	A	114	ASN	0	-0.070	-0.023	29.866	-0.140	-0.140	0.000	0.000	0.000	0.000
72	A	115	PHE	0	0.047	0.002	26.022	-0.362	-0.362	0.000	0.000	0.000	0.000
73	A	116	LYS	1	0.951	0.974	24.775	10.310	10.310	0.000	0.000	0.000	0.000
74	A	117	GLU	-1	-0.860	-0.912	24.336	-11.271	-11.271	0.000	0.000	0.000	0.000
75	A	118	ASN	0	0.015	0.006	24.402	-0.147	-0.147	0.000	0.000	0.000	0.000
76	A	119	ALA	0	0.006	0.003	20.950	-0.634	-0.634	0.000	0.000	0.000	0.000
77	A	120	TYR	0	-0.060	-0.038	19.934	-0.741	-0.741	0.000	0.000	0.000	0.000
78	A	121	TRP	0	0.007	-0.004	20.455	-0.647	-0.647	0.000	0.000	0.000	0.000
79	A	122	ILE	0	-0.021	0.003	16.456	-0.537	-0.537	0.000	0.000	0.000	0.000
80	A	123	LYS	1	0.829	0.912	16.073	15.684	15.684	0.000	0.000	0.000	0.000
81	A	124	GLU	-1	-0.740	-0.857	15.928	-17.085	-17.085	0.000	0.000	0.000	0.000
82	A	125	VAL	0	-0.026	-0.009	15.302	-0.370	-0.370	0.000	0.000	0.000	0.000
83	A	126	LEU	0	0.005	0.005	10.916	-0.852	-0.852	0.000	0.000	0.000	0.000
84	A	127	SER	0	0.012	0.000	11.971	-1.825	-1.825	0.000	0.000	0.000	0.000
85	A	128	GLN	0	-0.006	0.017	13.984	-0.566	-0.566	0.000	0.000	0.000	0.000
86	A	129	LEU	0	0.000	0.000	11.191	-0.081	-0.081	0.000	0.000	0.000	0.000
87	A	130	LYS	1	0.813	0.913	6.709	37.362	37.362	0.000	0.000	0.000	0.000
88	A	131	SER	0	-0.056	-0.045	10.533	-0.145	-0.145	0.000	0.000	0.000	0.000
89	A	132	GLN	0	-0.034	-0.023	13.859	1.002	1.002	0.000	0.000	0.000	0.000
90	A	133	PHE	0	0.042	0.015	10.631	1.010	1.010	0.000	0.000	0.000	0.000
91	A	134	GLY	0	0.039	0.039	8.525	-1.637	-1.637	0.000	0.000	0.000	0.000
92	A	135	ILE	0	-0.014	-0.012	6.098	-5.383	-5.383	0.000	0.000	0.000	0.000
93	A	136	GLN	0	0.006	-0.013	2.225	-1.042	-0.768	1.635	-0.526	-1.383	-0.001
94	A	137	GLN	0	-0.025	-0.012	1.762	-42.127	-43.787	12.890	-5.327	-5.903	-0.069
95	A	138	PHE	0	-0.002	-0.011	4.671	3.481	3.549	-0.001	-0.005	-0.062	0.000
96	A	139	ASN	0	0.048	0.022	8.029	-2.067	-2.067	0.000	0.000	0.000	0.000
97	A	140	PHE	0	-0.021	-0.016	11.241	0.849	0.849	0.000	0.000	0.000	0.000
98	A	141	VAL	0	0.041	0.018	14.587	0.423	0.423	0.000	0.000	0.000	0.000
99	A	142	GLY	0	0.057	0.032	18.005	0.190	0.190	0.000	0.000	0.000	0.000
100	A	143	HIS	0	0.010	0.022	21.228	0.286	0.286	0.000	0.000	0.000	0.000
101	A	144	SER	0	0.000	-0.018	24.996	0.243	0.243	0.000	0.000	0.000	0.000
102	A	145	MET	0	-0.025	0.000	25.887	-0.145	-0.145	0.000	0.000	0.000	0.000
103	A	146	GLY	0	0.050	0.039	23.312	-0.169	-0.169	0.000	0.000	0.000	0.000
104	A	147	ASN	0	-0.004	-0.011	21.331	-1.172	-1.172	0.000	0.000	0.000	0.000
105	A	148	MET	0	-0.057	0.004	22.104	-0.442	-0.442	0.000	0.000	0.000	0.000
106	A	149	SER	0	-0.017	-0.028	22.677	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	150	PHE	0	0.031	0.011	13.684	-0.384	-0.384	0.000	0.000	0.000	0.000
108	A	151	ALA	0	0.027	0.020	18.765	-0.640	-0.640	0.000	0.000	0.000	0.000
109	A	152	PHE	0	0.004	-0.025	20.716	0.008	0.008	0.000	0.000	0.000	0.000
110	A	153	TYR	0	0.002	0.004	12.214	0.420	0.420	0.000	0.000	0.000	0.000
111	A	154	MET	0	-0.006	0.009	12.635	-0.659	-0.659	0.000	0.000	0.000	0.000
112	A	155	LYS	1	0.873	0.936	17.088	12.852	12.852	0.000	0.000	0.000	0.000
113	A	156	ASN	0	-0.046	-0.019	19.958	0.718	0.718	0.000	0.000	0.000	0.000
114	A	157	TYR	0	0.031	0.006	15.992	0.453	0.453	0.000	0.000	0.000	0.000
115	A	158	GLY	0	0.023	0.018	13.894	-1.264	-1.264	0.000	0.000	0.000	0.000
116	A	159	ASP	-1	-0.768	-0.870	13.182	-22.047	-22.047	0.000	0.000	0.000	0.000
117	A	160	ASP	-1	-0.852	-0.921	13.253	-21.875	-21.875	0.000	0.000	0.000	0.000
118	A	161	ARG	1	0.865	0.921	9.253	22.515	22.515	0.000	0.000	0.000	0.000
119	A	162	HIS	1	0.862	0.932	8.683	19.000	19.000	0.000	0.000	0.000	0.000
120	A	163	LEU	0	0.047	0.037	10.019	-1.067	-1.067	0.000	0.000	0.000	0.000
121	A	164	PRO	0	-0.022	0.004	6.888	-3.870	-3.870	0.000	0.000	0.000	0.000
122	A	165	GLN	0	-0.068	-0.036	5.030	5.233	5.233	0.000	0.000	0.000	0.000
123	A	166	LEU	0	-0.008	0.005	6.620	-3.676	-3.676	0.000	0.000	0.000	0.000
124	A	167	LYS	1	0.819	0.907	5.393	36.722	36.722	0.000	0.000	0.000	0.000
125	A	168	LYS	1	0.882	0.952	8.436	26.216	26.216	0.000	0.000	0.000	0.000
126	A	169	GLU	-1	-0.763	-0.858	11.982	-18.949	-18.949	0.000	0.000	0.000	0.000
127	A	170	VAL	0	0.012	0.007	15.162	0.790	0.790	0.000	0.000	0.000	0.000
128	A	171	ASN	0	-0.032	-0.025	18.605	0.449	0.449	0.000	0.000	0.000	0.000
129	A	172	ILE	0	0.038	0.026	21.705	0.553	0.553	0.000	0.000	0.000	0.000
130	A	173	ALA	0	0.002	-0.008	24.799	0.091	0.091	0.000	0.000	0.000	0.000
131	A	174	GLY	0	0.020	0.011	25.798	0.168	0.168	0.000	0.000	0.000	0.000
132	A	175	VAL	0	0.018	0.011	26.567	0.346	0.346	0.000	0.000	0.000	0.000
133	A	176	TYR	0	-0.034	-0.023	22.435	0.445	0.445	0.000	0.000	0.000	0.000
134	A	177	ASN	0	0.023	0.004	28.022	0.052	0.052	0.000	0.000	0.000	0.000
135	A	178	GLY	0	0.009	0.016	31.565	0.398	0.398	0.000	0.000	0.000	0.000
136	A	179	ILE	0	0.016	0.020	32.114	-0.339	-0.339	0.000	0.000	0.000	0.000
137	A	180	LEU	0	0.040	0.021	35.171	0.213	0.213	0.000	0.000	0.000	0.000
138	A	181	ASN	0	-0.034	-0.022	38.432	0.046	0.046	0.000	0.000	0.000	0.000
139	A	182	MET	0	-0.043	0.007	34.613	0.048	0.048	0.000	0.000	0.000	0.000
140	A	183	ASN	0	0.013	-0.005	34.758	0.031	0.031	0.000	0.000	0.000	0.000
141	A	184	GLU	-1	-0.810	-0.894	35.573	-9.237	-9.237	0.000	0.000	0.000	0.000
142	A	185	ASN	0	-0.020	-0.017	39.102	0.157	0.157	0.000	0.000	0.000	0.000
143	A	186	VAL	0	0.046	0.009	40.806	-0.153	-0.153	0.000	0.000	0.000	0.000
144	A	187	ASN	0	-0.010	0.004	40.680	0.007	0.007	0.000	0.000	0.000	0.000
145	A	188	GLU	-1	-0.794	-0.848	40.897	-7.872	-7.872	0.000	0.000	0.000	0.000
146	A	189	ILE	0	-0.050	-0.017	35.565	0.018	0.018	0.000	0.000	0.000	0.000
147	A	190	ILE	0	0.036	0.028	37.693	-0.108	-0.108	0.000	0.000	0.000	0.000
148	A	191	VAL	0	-0.014	-0.005	31.965	-0.165	-0.165	0.000	0.000	0.000	0.000
149	A	192	ASP	-1	-0.764	-0.870	32.859	-9.532	-9.532	0.000	0.000	0.000	0.000
150	A	193	LYS	1	0.932	0.944	32.793	8.830	8.830	0.000	0.000	0.000	0.000
151	A	194	GLN	0	0.025	0.033	29.079	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	195	GLY	0	0.070	0.038	28.429	-0.420	-0.420	0.000	0.000	0.000	0.000
153	A	196	LYS	1	0.787	0.864	30.180	9.596	9.596	0.000	0.000	0.000	0.000
154	A	197	PRO	0	-0.009	-0.011	31.141	0.265	0.265	0.000	0.000	0.000	0.000
155	A	198	SER	0	0.007	0.023	34.316	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	199	ARG	1	0.816	0.875	37.032	8.389	8.389	0.000	0.000	0.000	0.000
157	A	200	MET	0	0.011	0.021	32.058	-0.172	-0.172	0.000	0.000	0.000	0.000
158	A	201	ASN	0	0.000	-0.025	34.116	0.338	0.338	0.000	0.000	0.000	0.000
159	A	202	ALA	0	-0.018	-0.020	33.211	-0.262	-0.262	0.000	0.000	0.000	0.000
160	A	203	ALA	0	0.009	0.006	29.351	-0.137	-0.137	0.000	0.000	0.000	0.000
161	A	204	TYR	0	0.059	0.002	27.837	-0.216	-0.216	0.000	0.000	0.000	0.000
162	A	205	ARG	1	0.902	0.937	28.779	8.716	8.716	0.000	0.000	0.000	0.000
163	A	206	GLN	0	-0.048	-0.018	27.958	-0.295	-0.295	0.000	0.000	0.000	0.000
164	A	207	LEU	0	0.014	0.010	23.118	-0.428	-0.428	0.000	0.000	0.000	0.000
165	A	208	LEU	0	0.033	0.026	24.831	-0.417	-0.417	0.000	0.000	0.000	0.000
166	A	209	SER	0	-0.021	-0.020	23.956	0.040	0.040	0.000	0.000	0.000	0.000
167	A	210	LEU	0	0.008	0.018	19.284	-0.376	-0.376	0.000	0.000	0.000	0.000
168	A	211	TYR	0	0.071	0.031	19.483	-0.688	-0.688	0.000	0.000	0.000	0.000
169	A	212	LYS	1	0.894	0.953	18.999	12.056	12.056	0.000	0.000	0.000	0.000
170	A	213	ILE	0	-0.040	0.004	15.015	-0.542	-0.542	0.000	0.000	0.000	0.000
171	A	214	TYR	0	0.005	-0.043	14.544	-1.411	-1.411	0.000	0.000	0.000	0.000
172	A	215	CYS	0	-0.039	-0.012	14.572	-0.503	-0.503	0.000	0.000	0.000	0.000
173	A	216	GLY	0	-0.012	0.010	14.232	-0.652	-0.652	0.000	0.000	0.000	0.000
174	A	217	LYS	1	0.773	0.858	10.050	21.484	21.484	0.000	0.000	0.000	0.000
175	A	218	GLU	-1	-0.871	-0.939	9.411	-31.952	-31.952	0.000	0.000	0.000	0.000
176	A	219	ILE	0	-0.021	0.004	10.541	-1.457	-1.457	0.000	0.000	0.000	0.000
177	A	220	GLU	-1	-0.824	-0.893	11.762	-22.678	-22.678	0.000	0.000	0.000	0.000
178	A	221	VAL	0	-0.026	-0.029	13.996	-0.526	-0.526	0.000	0.000	0.000	0.000
179	A	222	LEU	0	0.025	0.024	16.990	0.779	0.779	0.000	0.000	0.000	0.000
180	A	223	ASN	0	-0.061	-0.059	19.850	-0.081	-0.081	0.000	0.000	0.000	0.000
181	A	224	ILE	0	0.026	0.020	22.302	0.436	0.436	0.000	0.000	0.000	0.000
182	A	225	TYR	0	-0.033	-0.044	25.432	0.166	0.166	0.000	0.000	0.000	0.000
183	A	226	GLY	0	0.028	0.016	28.931	0.006	0.006	0.000	0.000	0.000	0.000
184	A	227	ASP	-1	-0.793	-0.875	32.418	-8.529	-8.529	0.000	0.000	0.000	0.000
185	A	228	LEU	0	-0.015	-0.016	35.915	0.011	0.011	0.000	0.000	0.000	0.000
186	A	229	GLU	-1	-0.822	-0.903	38.336	-8.282	-8.282	0.000	0.000	0.000	0.000
187	A	230	ASP	-1	-0.838	-0.881	40.871	-7.652	-7.652	0.000	0.000	0.000	0.000
188	A	231	GLY	0	0.031	0.026	42.689	0.186	0.186	0.000	0.000	0.000	0.000
189	A	232	SER	0	-0.089	-0.070	40.630	-0.044	-0.044	0.000	0.000	0.000	0.000
190	A	233	HIS	0	-0.010	-0.016	37.776	-0.100	-0.100	0.000	0.000	0.000	0.000
191	A	234	SER	0	-0.019	-0.012	35.846	-0.282	-0.282	0.000	0.000	0.000	0.000
192	A	235	ASP	-1	-0.653	-0.803	32.232	-9.793	-9.793	0.000	0.000	0.000	0.000
193	A	236	GLY	0	0.043	0.011	35.259	0.016	0.016	0.000	0.000	0.000	0.000
194	A	237	ARG	1	0.818	0.903	34.935	8.604	8.604	0.000	0.000	0.000	0.000
195	A	238	VAL	0	-0.028	-0.018	30.785	0.048	0.048	0.000	0.000	0.000	0.000
196	A	239	SER	0	0.030	0.020	34.189	0.074	0.074	0.000	0.000	0.000	0.000
197	A	240	ASN	0	0.031	-0.019	32.493	-0.433	-0.433	0.000	0.000	0.000	0.000
198	A	241	SER	0	0.018	-0.002	31.567	-0.420	-0.420	0.000	0.000	0.000	0.000
199	A	242	SER	0	-0.021	-0.022	31.505	-0.453	-0.453	0.000	0.000	0.000	0.000
200	A	243	SER	0	0.012	-0.010	27.767	-0.345	-0.345	0.000	0.000	0.000	0.000
201	A	244	GLN	0	-0.026	-0.014	26.931	-0.234	-0.234	0.000	0.000	0.000	0.000
202	A	245	SER	0	-0.044	-0.021	27.764	-0.338	-0.338	0.000	0.000	0.000	0.000
203	A	246	LEU	0	-0.016	0.006	21.031	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	247	GLN	0	-0.009	0.003	23.710	-0.343	-0.343	0.000	0.000	0.000	0.000
205	A	248	TYR	0	0.037	0.018	24.583	-0.234	-0.234	0.000	0.000	0.000	0.000
206	A	249	LEU	0	-0.065	-0.023	23.921	-0.090	-0.090	0.000	0.000	0.000	0.000
207	A	250	LEU	0	0.043	0.019	18.490	-0.295	-0.295	0.000	0.000	0.000	0.000
208	A	251	ARG	1	0.783	0.893	21.295	11.610	11.610	0.000	0.000	0.000	0.000
209	A	252	GLY	0	0.038	0.025	22.088	0.317	0.317	0.000	0.000	0.000	0.000
210	A	253	SER	0	-0.075	-0.060	18.571	-0.416	-0.416	0.000	0.000	0.000	0.000
211	A	254	THR	0	-0.057	-0.034	15.883	-0.628	-0.628	0.000	0.000	0.000	0.000
212	A	255	LYS	1	0.834	0.923	10.873	27.057	27.057	0.000	0.000	0.000	0.000
213	A	256	SER	0	0.014	0.001	15.527	1.043	1.043	0.000	0.000	0.000	0.000
214	A	257	TYR	0	-0.029	-0.031	17.514	-0.674	-0.674	0.000	0.000	0.000	0.000
215	A	258	GLN	0	0.002	-0.001	20.272	0.313	0.313	0.000	0.000	0.000	0.000
216	A	259	GLU	-1	-0.747	-0.837	22.746	-11.863	-11.863	0.000	0.000	0.000	0.000
217	A	260	MET	0	-0.002	0.029	24.368	0.296	0.296	0.000	0.000	0.000	0.000
218	A	261	LYS	1	0.794	0.891	27.286	8.993	8.993	0.000	0.000	0.000	0.000
219	A	262	PHE	0	0.036	0.013	26.672	0.358	0.358	0.000	0.000	0.000	0.000
220	A	263	LYS	1	0.867	0.907	31.814	8.767	8.767	0.000	0.000	0.000	0.000
221	A	264	GLY	0	0.025	0.026	35.641	0.027	0.027	0.000	0.000	0.000	0.000
222	A	265	ALA	0	0.037	0.004	37.039	-0.194	-0.194	0.000	0.000	0.000	0.000
223	A	266	LYS	1	0.816	0.890	32.881	9.477	9.477	0.000	0.000	0.000	0.000
224	A	267	ALA	0	0.012	0.010	32.635	-0.405	-0.405	0.000	0.000	0.000	0.000
225	A	268	GLN	0	0.068	0.030	33.691	-0.249	-0.249	0.000	0.000	0.000	0.000
226	A	269	HIS	1	0.754	0.862	31.082	9.893	9.893	0.000	0.000	0.000	0.000
227	A	270	SER	0	0.013	-0.011	31.066	-0.289	-0.289	0.000	0.000	0.000	0.000
228	A	271	GLN	0	-0.034	-0.009	31.197	-0.167	-0.167	0.000	0.000	0.000	0.000
229	A	272	LEU	0	-0.024	-0.013	28.458	-0.201	-0.201	0.000	0.000	0.000	0.000
230	A	273	HIS	0	-0.034	-0.033	26.447	-0.263	-0.263	0.000	0.000	0.000	0.000
231	A	274	GLU	-1	-0.908	-0.937	27.315	-10.886	-10.886	0.000	0.000	0.000	0.000
232	A	275	ASN	0	0.024	0.013	28.975	0.461	0.461	0.000	0.000	0.000	0.000
233	A	276	LYS	1	0.891	0.945	27.439	9.894	9.894	0.000	0.000	0.000	0.000
234	A	277	ASP	-1	-0.771	-0.869	26.586	-10.523	-10.523	0.000	0.000	0.000	0.000
235	A	278	VAL	0	0.014	0.021	25.214	-0.359	-0.359	0.000	0.000	0.000	0.000
236	A	279	ALA	0	-0.005	-0.016	23.415	-0.590	-0.590	0.000	0.000	0.000	0.000
237	A	280	ASN	0	-0.052	-0.054	22.025	-0.722	-0.722	0.000	0.000	0.000	0.000
238	A	281	GLU	-1	-0.853	-0.918	21.467	-13.467	-13.467	0.000	0.000	0.000	0.000
239	A	282	ILE	0	-0.031	-0.015	18.294	-0.748	-0.748	0.000	0.000	0.000	0.000
240	A	283	ILE	0	-0.044	-0.018	16.936	-1.100	-1.100	0.000	0.000	0.000	0.000
241	A	284	GLN	0	-0.006	-0.016	16.513	-0.773	-0.773	0.000	0.000	0.000	0.000
242	A	285	PHE	0	0.003	0.005	15.535	-0.823	-0.823	0.000	0.000	0.000	0.000
243	A	286	LEU	0	-0.050	-0.043	13.096	-1.415	-1.415	0.000	0.000	0.000	0.000
244	A	287	TRP	0	0.000	-0.009	10.607	-0.834	-0.834	0.000	0.000	0.000	0.000
245	A	288	GLU	-1	-0.942	-0.938	12.454	-14.951	-14.951	0.000	0.000	0.000	0.000

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