FMO DATABASE

FMODB ID: 94312

Calculation Name: 5XSD-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: 5XSD

Chain ID: A

ChEMBL ID:
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UniProt ID: A6LW08

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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3180678.918257
FMO2-HF: Nuclear repulsion	3081578.876761
FMO2-HF: Total energy	-99100.041496
FMO2-MP2: Total energy	-99389.117854

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:14:LYS)

Summations of interaction energy for fragment #1(A:14: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.
7.091	12.291	1.514	-2.157	-4.556	-0.018

Interaction energy analysis for fragmet #1(A:14:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.961 / q_NPA : 0.961

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	16	LYS	1	0.891	0.943	3.635	23.519	24.690	0.005	-0.483	-0.693	0.001
4	A	17	ILE	0	0.015	-0.007	6.107	3.431	3.431	0.000	0.000	0.000	0.000
5	A	18	VAL	0	-0.004	-0.004	8.736	-0.642	-0.642	0.000	0.000	0.000	0.000
6	A	19	LEU	0	-0.016	-0.008	12.116	0.768	0.768	0.000	0.000	0.000	0.000
7	A	20	ILE	0	0.011	0.003	14.615	0.126	0.126	0.000	0.000	0.000	0.000
8	A	21	SER	0	-0.008	-0.016	18.203	0.363	0.363	0.000	0.000	0.000	0.000
9	A	22	HIS	0	-0.022	-0.008	20.532	0.496	0.496	0.000	0.000	0.000	0.000
10	A	23	ILE	0	0.061	0.021	23.726	0.246	0.246	0.000	0.000	0.000	0.000
11	A	24	LYS	1	0.914	0.978	19.720	14.989	14.989	0.000	0.000	0.000	0.000
12	A	25	THR	0	0.020	-0.008	22.908	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	26	ASN	0	0.065	0.039	25.289	0.361	0.361	0.000	0.000	0.000	0.000
14	A	27	PRO	0	0.078	0.027	24.089	-0.723	-0.723	0.000	0.000	0.000	0.000
15	A	28	TYR	0	-0.040	-0.075	23.243	-0.337	-0.337	0.000	0.000	0.000	0.000
16	A	29	TRP	0	-0.001	-0.009	20.438	-0.800	-0.800	0.000	0.000	0.000	0.000
17	A	30	LEU	0	-0.052	-0.027	19.390	-0.996	-0.996	0.000	0.000	0.000	0.000
18	A	31	ASP	-1	-0.853	-0.922	18.379	-15.403	-15.403	0.000	0.000	0.000	0.000
19	A	32	ILE	0	-0.069	-0.036	17.150	-0.992	-0.992	0.000	0.000	0.000	0.000
20	A	33	LYS	1	0.928	0.970	14.249	20.079	20.079	0.000	0.000	0.000	0.000
21	A	34	ALA	0	0.018	0.024	13.865	-1.781	-1.781	0.000	0.000	0.000	0.000
22	A	35	GLY	0	-0.015	0.003	13.669	-1.371	-1.371	0.000	0.000	0.000	0.000
23	A	36	ALA	0	-0.017	-0.029	12.302	-1.201	-1.201	0.000	0.000	0.000	0.000
24	A	37	GLU	-1	-0.890	-0.966	9.756	-27.839	-27.839	0.000	0.000	0.000	0.000
25	A	38	ARG	1	0.864	0.938	8.850	16.285	16.285	0.000	0.000	0.000	0.000
26	A	39	ALA	0	0.046	0.009	9.841	-1.625	-1.625	0.000	0.000	0.000	0.000
27	A	40	ALA	0	-0.018	0.000	6.347	-1.533	-1.533	0.000	0.000	0.000	0.000
28	A	41	LYS	1	0.916	0.956	4.869	26.787	26.787	0.000	0.000	0.000	0.000
29	A	42	GLU	-1	-0.930	-0.943	5.696	-28.140	-28.140	0.000	0.000	0.000	0.000
30	A	43	ARG	1	0.838	0.911	7.355	24.934	24.934	0.000	0.000	0.000	0.000
31	A	44	GLY	0	-0.019	0.017	3.200	-0.394	0.034	0.042	-0.128	-0.342	-0.001
32	A	45	ALA	0	-0.016	-0.023	2.362	-4.116	-1.456	1.208	-1.650	-2.218	-0.016
33	A	46	VAL	0	-0.051	-0.021	2.752	-4.934	-4.021	0.260	0.107	-1.280	-0.002
34	A	47	VAL	0	0.030	0.006	5.078	3.542	3.570	-0.001	-0.003	-0.023	0.000
35	A	48	GLU	-1	-0.888	-0.936	8.646	-23.535	-23.535	0.000	0.000	0.000	0.000
36	A	49	PHE	0	-0.007	-0.004	11.142	1.165	1.165	0.000	0.000	0.000	0.000
37	A	50	LEU	0	0.004	0.002	14.759	0.729	0.729	0.000	0.000	0.000	0.000
38	A	72	VAL	0	-0.002	-0.022	9.265	-0.255	-0.255	0.000	0.000	0.000	0.000
39	A	73	SER	0	-0.019	-0.006	7.071	0.165	0.165	0.000	0.000	0.000	0.000
40	A	74	GLY	0	0.020	0.011	9.261	1.095	1.095	0.000	0.000	0.000	0.000
41	A	75	ILE	0	-0.028	0.009	11.507	-0.993	-0.993	0.000	0.000	0.000	0.000
42	A	76	ILE	0	0.012	0.002	12.509	0.694	0.694	0.000	0.000	0.000	0.000
43	A	77	THR	0	0.000	-0.011	15.741	-0.152	-0.152	0.000	0.000	0.000	0.000
44	A	78	TYR	0	0.031	0.029	19.239	0.310	0.310	0.000	0.000	0.000	0.000
45	A	79	VAL	0	-0.032	-0.009	22.456	0.002	0.002	0.000	0.000	0.000	0.000
46	A	80	GLN	0	0.019	-0.010	25.837	0.299	0.299	0.000	0.000	0.000	0.000
47	A	81	GLU	-1	-0.977	-1.009	29.178	-8.982	-8.982	0.000	0.000	0.000	0.000
48	A	82	GLU	-1	-0.902	-0.923	31.932	-8.620	-8.620	0.000	0.000	0.000	0.000
49	A	83	GLY	0	-0.019	-0.017	30.881	-0.143	-0.143	0.000	0.000	0.000	0.000
50	A	84	GLN	0	-0.053	-0.035	30.424	0.028	0.028	0.000	0.000	0.000	0.000
51	A	85	TYR	0	0.003	0.001	24.524	-0.316	-0.316	0.000	0.000	0.000	0.000
52	A	86	LYS	1	0.948	1.014	25.858	8.998	8.998	0.000	0.000	0.000	0.000
53	A	87	LYS	1	0.959	0.938	26.670	10.091	10.091	0.000	0.000	0.000	0.000
54	A	88	LYS	1	0.927	0.968	23.717	10.968	10.968	0.000	0.000	0.000	0.000
55	A	89	ILE	0	0.043	0.031	21.883	-0.527	-0.527	0.000	0.000	0.000	0.000
56	A	90	ASN	0	0.075	0.016	21.920	-0.554	-0.554	0.000	0.000	0.000	0.000
57	A	91	SER	0	-0.052	-0.008	23.463	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	92	ALA	0	0.011	0.005	18.644	-0.275	-0.275	0.000	0.000	0.000	0.000
59	A	93	MET	0	-0.041	-0.016	18.725	-0.665	-0.665	0.000	0.000	0.000	0.000
60	A	94	GLU	-1	-0.966	-0.974	20.323	-10.745	-10.745	0.000	0.000	0.000	0.000
61	A	95	LYS	1	0.869	0.941	17.657	12.906	12.906	0.000	0.000	0.000	0.000
62	A	96	GLY	0	0.011	0.016	16.907	-0.580	-0.580	0.000	0.000	0.000	0.000
63	A	97	ILE	0	-0.045	-0.012	13.700	-0.935	-0.935	0.000	0.000	0.000	0.000
64	A	98	PRO	0	-0.040	-0.014	12.747	0.870	0.870	0.000	0.000	0.000	0.000
65	A	99	VAL	0	0.033	0.002	15.036	-0.677	-0.677	0.000	0.000	0.000	0.000
66	A	100	VAL	0	-0.025	-0.012	15.970	0.595	0.595	0.000	0.000	0.000	0.000
67	A	101	THR	0	0.024	0.020	18.017	-0.415	-0.415	0.000	0.000	0.000	0.000
68	A	102	ILE	0	0.010	-0.012	18.235	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	103	ALA	0	-0.010	-0.006	21.453	0.237	0.237	0.000	0.000	0.000	0.000
70	A	104	SER	0	-0.028	-0.008	24.822	0.372	0.372	0.000	0.000	0.000	0.000
71	A	105	ASP	-1	-0.828	-0.936	25.348	-11.379	-11.379	0.000	0.000	0.000	0.000
72	A	106	GLU	-1	-0.897	-0.903	25.629	-10.068	-10.068	0.000	0.000	0.000	0.000
73	A	107	GLU	-1	-0.859	-0.929	27.072	-9.740	-9.740	0.000	0.000	0.000	0.000
74	A	108	ASP	-1	-0.756	-0.901	28.820	-10.025	-10.025	0.000	0.000	0.000	0.000
75	A	109	SER	0	-0.030	-0.020	24.766	-0.056	-0.056	0.000	0.000	0.000	0.000
76	A	110	ASN	0	-0.106	-0.048	23.847	0.001	0.001	0.000	0.000	0.000	0.000
77	A	111	ARG	1	0.896	0.944	21.237	11.130	11.130	0.000	0.000	0.000	0.000
78	A	112	ILE	0	-0.026	-0.014	17.484	0.273	0.273	0.000	0.000	0.000	0.000
79	A	113	ALA	0	-0.022	-0.026	19.489	0.280	0.280	0.000	0.000	0.000	0.000
80	A	114	TYR	0	0.004	0.023	20.930	-0.180	-0.180	0.000	0.000	0.000	0.000
81	A	115	VAL	0	0.000	-0.004	18.702	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	116	GLY	0	0.063	0.013	21.979	-0.053	-0.053	0.000	0.000	0.000	0.000
83	A	117	THR	0	-0.011	0.011	25.033	-0.125	-0.125	0.000	0.000	0.000	0.000
84	A	118	ASP	-1	-0.843	-0.919	27.907	-9.720	-9.720	0.000	0.000	0.000	0.000
85	A	119	ASN	0	-0.021	-0.029	30.191	0.089	0.089	0.000	0.000	0.000	0.000
86	A	120	VAL	0	0.067	0.044	33.343	0.206	0.206	0.000	0.000	0.000	0.000
87	A	121	LEU	0	0.005	0.016	30.511	0.241	0.241	0.000	0.000	0.000	0.000
88	A	122	ALA	0	-0.018	-0.016	32.747	0.145	0.145	0.000	0.000	0.000	0.000
89	A	123	GLY	0	0.032	0.013	34.339	0.153	0.153	0.000	0.000	0.000	0.000
90	A	124	GLN	0	-0.046	-0.015	36.968	0.074	0.074	0.000	0.000	0.000	0.000
91	A	125	VAL	0	-0.046	-0.020	33.469	0.187	0.187	0.000	0.000	0.000	0.000
92	A	126	ALA	0	0.040	0.027	36.846	0.117	0.117	0.000	0.000	0.000	0.000
93	A	127	GLY	0	0.028	0.011	39.217	0.201	0.201	0.000	0.000	0.000	0.000
94	A	128	LYS	1	0.919	0.961	36.478	8.779	8.779	0.000	0.000	0.000	0.000
95	A	129	GLU	-1	-0.814	-0.904	38.847	-8.028	-8.028	0.000	0.000	0.000	0.000
96	A	130	MET	0	0.003	-0.006	40.881	0.193	0.193	0.000	0.000	0.000	0.000
97	A	131	VAL	0	-0.026	-0.016	44.212	0.165	0.165	0.000	0.000	0.000	0.000
98	A	132	LYS	1	0.903	0.962	39.167	8.173	8.173	0.000	0.000	0.000	0.000
99	A	133	GLN	0	-0.089	-0.056	41.778	0.262	0.262	0.000	0.000	0.000	0.000
100	A	134	ILE	0	-0.056	-0.034	45.888	0.135	0.135	0.000	0.000	0.000	0.000
101	A	135	GLY	0	0.031	0.041	48.393	0.158	0.158	0.000	0.000	0.000	0.000
102	A	136	THR	0	0.003	-0.024	49.140	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	137	SER	0	0.006	-0.003	51.244	0.095	0.095	0.000	0.000	0.000	0.000
104	A	138	GLY	0	0.051	0.025	54.094	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	139	ASN	0	-0.115	-0.074	54.210	0.000	0.000	0.000	0.000	0.000	0.000
106	A	140	VAL	0	0.059	0.025	48.155	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	141	ALA	0	0.019	0.022	50.318	0.093	0.093	0.000	0.000	0.000	0.000
108	A	142	ILE	0	-0.007	-0.002	45.305	-0.149	-0.149	0.000	0.000	0.000	0.000
109	A	143	VAL	0	-0.013	0.000	46.274	0.141	0.141	0.000	0.000	0.000	0.000
110	A	144	MET	0	-0.028	0.000	43.214	-0.185	-0.185	0.000	0.000	0.000	0.000
111	A	145	GLY	0	0.042	0.018	43.632	0.152	0.152	0.000	0.000	0.000	0.000
112	A	146	GLY	0	-0.017	-0.017	41.983	0.100	0.100	0.000	0.000	0.000	0.000
113	A	147	LYS	1	0.942	0.932	42.768	6.365	6.365	0.000	0.000	0.000	0.000
114	A	148	ASN	0	-0.035	-0.027	43.342	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	149	VAL	0	0.038	0.042	37.397	-0.068	-0.068	0.000	0.000	0.000	0.000
116	A	150	LYS	1	0.959	0.986	32.643	9.136	9.136	0.000	0.000	0.000	0.000
117	A	151	ASN	0	0.085	0.033	33.378	0.301	0.301	0.000	0.000	0.000	0.000
118	A	152	GLN	0	0.061	0.038	35.708	0.147	0.147	0.000	0.000	0.000	0.000
119	A	153	LYS	1	0.976	0.991	38.981	7.600	7.600	0.000	0.000	0.000	0.000
120	A	154	GLU	-1	-0.855	-0.936	34.183	-8.974	-8.974	0.000	0.000	0.000	0.000
121	A	155	ARG	1	0.886	0.950	33.268	9.048	9.048	0.000	0.000	0.000	0.000
122	A	156	VAL	0	0.016	0.005	38.445	0.081	0.081	0.000	0.000	0.000	0.000
123	A	157	GLU	-1	-0.949	-0.953	40.213	-7.676	-7.676	0.000	0.000	0.000	0.000
124	A	158	GLY	0	0.021	0.001	38.994	0.090	0.090	0.000	0.000	0.000	0.000
125	A	159	PHE	0	-0.014	-0.008	39.980	0.110	0.110	0.000	0.000	0.000	0.000
126	A	160	THR	0	-0.025	-0.038	42.183	0.198	0.198	0.000	0.000	0.000	0.000
127	A	161	GLN	0	-0.007	-0.002	41.164	0.022	0.022	0.000	0.000	0.000	0.000
128	A	162	TYR	0	0.023	0.004	40.784	0.057	0.057	0.000	0.000	0.000	0.000
129	A	163	ILE	0	0.004	0.002	43.521	0.101	0.101	0.000	0.000	0.000	0.000
130	A	164	LYS	1	0.921	0.962	46.544	6.466	6.466	0.000	0.000	0.000	0.000
131	A	165	SER	0	-0.030	0.006	45.349	0.125	0.125	0.000	0.000	0.000	0.000
132	A	166	ASN	0	-0.069	-0.029	43.939	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	167	SER	0	-0.084	-0.039	47.217	0.027	0.027	0.000	0.000	0.000	0.000
134	A	168	ASN	0	-0.026	-0.012	50.113	0.043	0.043	0.000	0.000	0.000	0.000
135	A	169	LEU	0	-0.028	-0.005	48.402	0.130	0.130	0.000	0.000	0.000	0.000
136	A	170	LYS	1	0.944	0.975	52.189	5.474	5.474	0.000	0.000	0.000	0.000
137	A	171	ILE	0	0.015	-0.003	48.357	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	172	VAL	0	-0.039	-0.019	52.285	0.083	0.083	0.000	0.000	0.000	0.000
139	A	173	ASP	-1	-0.906	-0.939	52.849	-6.122	-6.122	0.000	0.000	0.000	0.000
140	A	174	THR	0	-0.066	-0.057	53.788	0.136	0.136	0.000	0.000	0.000	0.000
141	A	175	ASP	-1	-0.874	-0.933	53.996	-5.671	-5.671	0.000	0.000	0.000	0.000
142	A	176	SER	0	0.044	-0.009	52.129	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	177	SER	0	-0.020	-0.006	54.088	-0.068	-0.068	0.000	0.000	0.000	0.000
144	A	178	ASP	-1	-0.845	-0.888	56.138	-5.492	-5.492	0.000	0.000	0.000	0.000
145	A	179	ALA	0	-0.003	0.005	53.432	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	180	MET	0	-0.072	-0.059	53.739	-0.079	-0.079	0.000	0.000	0.000	0.000
147	A	181	LEU	0	-0.006	-0.023	48.958	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	182	LEU	0	-0.013	0.019	48.457	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	183	GLU	-1	-0.811	-0.907	48.463	-6.698	-6.698	0.000	0.000	0.000	0.000
150	A	184	ALA	0	0.065	0.031	46.638	0.150	0.150	0.000	0.000	0.000	0.000
151	A	185	GLU	-1	-0.920	-0.927	48.224	-6.614	-6.614	0.000	0.000	0.000	0.000
152	A	186	ILE	0	-0.012	-0.011	50.869	0.120	0.120	0.000	0.000	0.000	0.000
153	A	187	ILE	0	-0.009	-0.009	49.578	0.118	0.118	0.000	0.000	0.000	0.000
154	A	188	THR	0	0.006	-0.005	49.569	0.041	0.041	0.000	0.000	0.000	0.000
155	A	189	ARG	1	0.864	0.923	52.301	6.015	6.015	0.000	0.000	0.000	0.000
156	A	190	LYS	1	0.822	0.908	55.790	5.558	5.558	0.000	0.000	0.000	0.000
157	A	191	ILE	0	-0.020	-0.008	51.503	0.093	0.093	0.000	0.000	0.000	0.000
158	A	192	LEU	0	-0.003	-0.010	53.004	0.059	0.059	0.000	0.000	0.000	0.000
159	A	193	ASN	0	0.006	0.005	56.809	0.082	0.082	0.000	0.000	0.000	0.000
160	A	194	ARG	1	0.891	0.955	59.429	5.349	5.349	0.000	0.000	0.000	0.000
161	A	195	ASN	0	-0.076	-0.042	57.324	0.129	0.129	0.000	0.000	0.000	0.000
162	A	196	ASP	-1	-0.827	-0.913	59.308	-5.172	-5.172	0.000	0.000	0.000	0.000
163	A	197	ASN	0	-0.080	-0.046	58.106	-0.095	-0.095	0.000	0.000	0.000	0.000
164	A	198	ILE	0	0.021	0.035	52.883	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	199	ASN	0	-0.003	0.010	52.536	0.014	0.014	0.000	0.000	0.000	0.000
166	A	200	ALA	0	0.020	0.005	47.814	-0.099	-0.099	0.000	0.000	0.000	0.000
167	A	201	LEU	0	0.006	0.008	47.531	0.095	0.095	0.000	0.000	0.000	0.000
168	A	202	PHE	0	0.012	0.000	40.091	-0.172	-0.172	0.000	0.000	0.000	0.000
169	A	203	CYS	0	-0.025	-0.008	42.385	0.152	0.152	0.000	0.000	0.000	0.000
170	A	204	THR	0	0.052	0.015	40.403	-0.155	-0.155	0.000	0.000	0.000	0.000
171	A	205	SER	0	-0.039	-0.053	38.025	-0.267	-0.267	0.000	0.000	0.000	0.000
172	A	206	ALA	0	0.081	0.049	36.281	0.145	0.145	0.000	0.000	0.000	0.000
173	A	207	LEU	0	0.032	0.011	38.408	0.127	0.127	0.000	0.000	0.000	0.000
174	A	208	ASP	-1	-0.772	-0.854	41.266	-7.173	-7.173	0.000	0.000	0.000	0.000
175	A	209	GLY	0	-0.025	-0.015	41.697	0.169	0.169	0.000	0.000	0.000	0.000
176	A	210	ILE	0	0.004	-0.005	39.770	0.145	0.145	0.000	0.000	0.000	0.000
177	A	211	GLY	0	0.014	0.004	43.645	0.148	0.148	0.000	0.000	0.000	0.000
178	A	212	ALA	0	0.026	-0.011	46.149	0.184	0.184	0.000	0.000	0.000	0.000
179	A	213	ALA	0	-0.011	-0.008	45.214	0.154	0.154	0.000	0.000	0.000	0.000
180	A	214	ARG	1	0.917	0.941	45.411	7.085	7.085	0.000	0.000	0.000	0.000
181	A	215	ALA	0	0.003	0.022	49.523	0.150	0.150	0.000	0.000	0.000	0.000
182	A	216	VAL	0	-0.003	-0.001	50.038	0.140	0.140	0.000	0.000	0.000	0.000
183	A	217	LYS	1	0.920	0.965	50.486	6.326	6.326	0.000	0.000	0.000	0.000
184	A	218	ASP	-1	-0.846	-0.913	52.443	-6.024	-6.024	0.000	0.000	0.000	0.000
185	A	219	LEU	0	-0.077	-0.033	55.195	0.130	0.130	0.000	0.000	0.000	0.000
186	A	220	ASN	0	-0.059	-0.021	56.195	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	221	TYR	0	0.017	-0.001	54.551	0.086	0.086	0.000	0.000	0.000	0.000
188	A	222	LYS	1	0.908	0.941	48.545	6.534	6.534	0.000	0.000	0.000	0.000
189	A	223	ASP	-1	-0.951	-0.982	50.487	-6.369	-6.369	0.000	0.000	0.000	0.000
190	A	224	ARG	1	0.905	0.980	51.673	5.604	5.604	0.000	0.000	0.000	0.000
191	A	225	VAL	0	-0.032	-0.009	50.466	0.031	0.031	0.000	0.000	0.000	0.000
192	A	226	LYS	1	0.901	0.961	46.847	6.651	6.651	0.000	0.000	0.000	0.000
193	A	227	ILE	0	0.027	0.011	43.819	0.047	0.047	0.000	0.000	0.000	0.000
194	A	228	ILE	0	0.018	0.024	40.161	-0.137	-0.137	0.000	0.000	0.000	0.000
195	A	229	CYS	0	-0.059	-0.007	39.985	0.082	0.082	0.000	0.000	0.000	0.000
196	A	230	PHE	0	-0.057	-0.093	34.572	-0.133	-0.133	0.000	0.000	0.000	0.000
197	A	231	ASP	-1	-0.808	-0.966	32.819	-9.505	-9.505	0.000	0.000	0.000	0.000
198	A	232	ASP	-1	-0.820	-0.782	30.335	-10.668	-10.668	0.000	0.000	0.000	0.000
199	A	233	LEU	0	0.027	0.029	33.609	-0.047	-0.047	0.000	0.000	0.000	0.000
200	A	234	ASP	-1	-0.837	-0.917	34.440	-9.239	-9.239	0.000	0.000	0.000	0.000
201	A	235	ASP	-1	-0.919	-0.956	36.659	-7.671	-7.671	0.000	0.000	0.000	0.000
202	A	236	THR	0	-0.037	-0.028	37.253	0.267	0.267	0.000	0.000	0.000	0.000
203	A	237	LEU	0	0.047	0.025	32.914	0.159	0.159	0.000	0.000	0.000	0.000
204	A	238	SER	0	-0.035	-0.029	37.526	0.101	0.101	0.000	0.000	0.000	0.000
205	A	239	ASN	0	0.001	-0.007	40.596	0.286	0.286	0.000	0.000	0.000	0.000
206	A	240	ILE	0	-0.014	0.034	37.350	0.215	0.215	0.000	0.000	0.000	0.000
207	A	241	ARG	1	0.977	0.990	35.231	8.877	8.877	0.000	0.000	0.000	0.000
208	A	242	ASN	0	-0.074	-0.045	41.307	0.178	0.178	0.000	0.000	0.000	0.000
209	A	243	GLY	0	0.000	-0.004	44.118	0.221	0.221	0.000	0.000	0.000	0.000
210	A	244	LEU	0	-0.114	-0.043	45.354	0.148	0.148	0.000	0.000	0.000	0.000
211	A	245	VAL	0	0.009	-0.007	41.008	0.086	0.086	0.000	0.000	0.000	0.000
212	A	246	SER	0	-0.045	-0.022	42.666	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	247	ALA	0	0.022	-0.002	38.514	-0.113	-0.113	0.000	0.000	0.000	0.000
214	A	248	THR	0	-0.008	-0.007	35.350	0.180	0.180	0.000	0.000	0.000	0.000
215	A	249	ILE	0	-0.026	0.008	32.969	-0.179	-0.179	0.000	0.000	0.000	0.000
216	A	250	VAL	0	0.043	0.024	29.468	0.044	0.044	0.000	0.000	0.000	0.000
217	A	251	GLN	0	0.045	0.013	25.577	-0.579	-0.579	0.000	0.000	0.000	0.000
218	A	252	LYS	1	0.887	0.960	24.054	12.357	12.357	0.000	0.000	0.000	0.000
219	A	253	SER	0	0.062	0.022	22.571	-0.398	-0.398	0.000	0.000	0.000	0.000
220	A	254	ASN	0	0.060	0.033	17.487	-1.198	-1.198	0.000	0.000	0.000	0.000
221	A	255	GLU	-1	-0.803	-0.925	17.953	-15.497	-15.497	0.000	0.000	0.000	0.000
222	A	256	MET	0	-0.057	-0.009	18.848	-0.316	-0.316	0.000	0.000	0.000	0.000
223	A	257	GLY	0	0.044	0.023	16.584	-0.336	-0.336	0.000	0.000	0.000	0.000
224	A	258	TYR	0	-0.102	-0.069	13.287	-0.417	-0.417	0.000	0.000	0.000	0.000
225	A	259	ARG	1	0.923	0.944	14.386	13.759	13.759	0.000	0.000	0.000	0.000
226	A	260	ALA	0	0.009	0.009	15.412	-0.211	-0.211	0.000	0.000	0.000	0.000
227	A	261	VAL	0	0.023	0.017	9.285	-0.180	-0.180	0.000	0.000	0.000	0.000
228	A	262	ASN	0	0.016	0.006	11.261	-1.941	-1.941	0.000	0.000	0.000	0.000
229	A	263	ILE	0	0.005	0.015	12.917	0.316	0.316	0.000	0.000	0.000	0.000
230	A	264	ILE	0	-0.039	-0.017	9.940	0.452	0.452	0.000	0.000	0.000	0.000
231	A	265	MET	0	0.022	0.003	5.874	0.097	0.097	0.000	0.000	0.000	0.000
232	A	266	ASP	-1	-0.868	-0.906	10.204	-18.950	-18.950	0.000	0.000	0.000	0.000
233	A	267	LYS	1	0.853	0.933	13.427	16.148	16.148	0.000	0.000	0.000	0.000
234	A	268	ILE	0	-0.046	-0.028	7.368	0.560	0.560	0.000	0.000	0.000	0.000
235	A	269	GLU	-1	-0.864	-0.944	8.251	-26.245	-26.245	0.000	0.000	0.000	0.000
236	A	270	GLY	0	-0.023	-0.003	10.977	0.890	0.890	0.000	0.000	0.000	0.000
237	A	271	LYS	1	0.916	0.982	11.794	22.794	22.794	0.000	0.000	0.000	0.000
238	A	272	SER	0	-0.069	-0.035	15.769	0.413	0.413	0.000	0.000	0.000	0.000
239	A	273	ASN	0	0.031	0.002	17.586	0.846	0.846	0.000	0.000	0.000	0.000
240	A	274	LYS	1	0.959	1.002	18.463	13.477	13.477	0.000	0.000	0.000	0.000
241	A	275	PHE	0	-0.071	-0.051	21.086	0.285	0.285	0.000	0.000	0.000	0.000
242	A	276	SER	0	0.070	0.028	24.369	0.441	0.441	0.000	0.000	0.000	0.000
243	A	277	LYS	1	0.800	0.901	24.533	10.351	10.351	0.000	0.000	0.000	0.000
244	A	278	SER	0	-0.056	-0.056	21.617	-0.329	-0.329	0.000	0.000	0.000	0.000
245	A	279	LEU	0	0.018	0.034	23.533	-0.416	-0.416	0.000	0.000	0.000	0.000
246	A	280	ILE	0	-0.090	-0.048	21.696	-0.263	-0.263	0.000	0.000	0.000	0.000
247	A	281	ASP	-1	-0.812	-0.916	25.502	-10.503	-10.503	0.000	0.000	0.000	0.000
248	A	282	VAL	0	-0.064	-0.039	27.343	-0.243	-0.243	0.000	0.000	0.000	0.000
249	A	283	ASN	0	0.031	0.010	26.272	0.037	0.037	0.000	0.000	0.000	0.000
250	A	284	VAL	0	-0.025	-0.010	30.436	0.196	0.196	0.000	0.000	0.000	0.000
251	A	285	ILE	0	0.023	0.033	30.785	-0.112	-0.112	0.000	0.000	0.000	0.000
252	A	286	ASN	0	-0.007	-0.028	34.670	0.218	0.218	0.000	0.000	0.000	0.000
253	A	287	LYS	1	0.959	0.962	37.211	7.242	7.242	0.000	0.000	0.000	0.000
254	A	288	SER	0	-0.079	-0.034	37.375	-0.076	-0.076	0.000	0.000	0.000	0.000
255	A	289	ASP	-1	-0.849	-0.924	32.549	-9.456	-9.456	0.000	0.000	0.000	0.000
256	A	290	VAL	0	-0.022	0.001	32.936	-0.245	-0.245	0.000	0.000	0.000	0.000
257	A	291	ASP	-1	-1.012	-0.995	31.458	-9.125	-9.125	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:LYS)