FMO DATABASE

FMODB ID: R5L48

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3380094.855558
FMO2-HF: Nuclear repulsion	3282056.140776
FMO2-HF: Total energy	-98038.714782
FMO2-MP2: Total energy	-98325.093422

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.
-5.185	-2.136	13.053	-7.091	-9.009	-0.064

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 : 0.956 / q_NPA : 0.976

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	-0.029	-0.017	3.730	-8.833	-6.104	-0.017	-1.410	-1.302	0.004
4	A	47	ALA	0	0.026	0.035	5.776	3.735	3.735	0.000	0.000	0.000	0.000
5	A	48	THR	0	-0.009	0.002	9.108	-1.119	-1.119	0.000	0.000	0.000	0.000
6	A	49	LEU	0	-0.012	-0.007	11.995	1.509	1.509	0.000	0.000	0.000	0.000
7	A	50	PHE	0	-0.003	-0.002	14.779	0.365	0.365	0.000	0.000	0.000	0.000
8	A	51	LEU	0	-0.010	0.000	18.422	0.411	0.411	0.000	0.000	0.000	0.000
9	A	52	HIS	0	0.012	0.022	21.043	0.180	0.180	0.000	0.000	0.000	0.000
10	A	53	GLY	0	0.029	0.016	24.841	-0.104	-0.104	0.000	0.000	0.000	0.000
11	A	54	TYR	0	0.012	-0.010	27.425	0.113	0.113	0.000	0.000	0.000	0.000
12	A	55	GLY	0	-0.074	-0.034	30.391	0.223	0.223	0.000	0.000	0.000	0.000
13	A	56	GLY	0	0.008	0.017	28.940	0.215	0.215	0.000	0.000	0.000	0.000
14	A	57	SER	0	-0.011	-0.007	26.996	0.106	0.106	0.000	0.000	0.000	0.000
15	A	58	GLU	-1	-0.705	-0.828	23.663	-12.024	-12.024	0.000	0.000	0.000	0.000
16	A	59	ARG	1	0.933	0.958	24.823	9.749	9.749	0.000	0.000	0.000	0.000
17	A	60	SER	0	-0.043	-0.026	26.560	0.239	0.239	0.000	0.000	0.000	0.000
18	A	61	GLU	-1	-0.777	-0.914	21.626	-14.075	-14.075	0.000	0.000	0.000	0.000
19	A	62	THR	0	-0.029	-0.019	23.028	-0.361	-0.361	0.000	0.000	0.000	0.000
20	A	63	PHE	0	0.031	0.029	24.451	-0.148	-0.148	0.000	0.000	0.000	0.000
21	A	64	MET	0	0.001	0.013	22.044	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	65	VAL	0	0.065	0.031	19.046	-0.221	-0.221	0.000	0.000	0.000	0.000
23	A	66	LYS	1	0.948	0.980	20.519	10.509	10.509	0.000	0.000	0.000	0.000
24	A	67	GLN	0	-0.024	-0.009	22.582	0.421	0.421	0.000	0.000	0.000	0.000
25	A	68	ALA	0	0.067	0.005	17.190	0.013	0.013	0.000	0.000	0.000	0.000
26	A	69	LEU	0	-0.010	0.005	17.583	-0.099	-0.099	0.000	0.000	0.000	0.000
27	A	70	ASN	0	-0.073	-0.037	19.378	0.017	0.017	0.000	0.000	0.000	0.000
28	A	71	LYS	1	0.917	0.962	18.264	12.929	12.929	0.000	0.000	0.000	0.000
29	A	72	ASN	0	-0.049	-0.020	16.645	-0.156	-0.156	0.000	0.000	0.000	0.000
30	A	73	VAL	0	-0.006	0.011	13.011	-0.622	-0.622	0.000	0.000	0.000	0.000
31	A	74	THR	0	0.012	-0.013	11.707	-0.907	-0.907	0.000	0.000	0.000	0.000
32	A	75	ASN	0	0.005	-0.004	13.392	0.282	0.282	0.000	0.000	0.000	0.000
33	A	76	GLU	-1	-0.818	-0.909	12.332	-18.641	-18.641	0.000	0.000	0.000	0.000
34	A	77	VAL	0	-0.014	-0.021	14.932	-0.275	-0.275	0.000	0.000	0.000	0.000
35	A	78	ILE	0	-0.035	-0.003	15.216	0.633	0.633	0.000	0.000	0.000	0.000
36	A	79	THR	0	-0.046	-0.045	18.248	-0.252	-0.252	0.000	0.000	0.000	0.000
37	A	80	ALA	0	-0.014	-0.005	17.617	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	81	ARG	1	0.775	0.850	19.739	12.249	12.249	0.000	0.000	0.000	0.000
39	A	82	VAL	0	0.007	0.003	21.173	-0.228	-0.228	0.000	0.000	0.000	0.000
40	A	83	SER	0	-0.049	-0.070	23.958	0.168	0.168	0.000	0.000	0.000	0.000
41	A	84	SER	0	0.071	0.033	27.375	-0.111	-0.111	0.000	0.000	0.000	0.000
42	A	85	GLU	-1	-0.832	-0.887	28.355	-10.534	-10.534	0.000	0.000	0.000	0.000
43	A	86	GLY	0	-0.010	0.007	24.705	-0.245	-0.245	0.000	0.000	0.000	0.000
44	A	87	LYS	1	0.901	0.955	23.329	11.068	11.068	0.000	0.000	0.000	0.000
45	A	88	VAL	0	0.022	-0.004	18.463	0.173	0.173	0.000	0.000	0.000	0.000
46	A	89	TYR	0	-0.028	-0.011	21.548	-0.078	-0.078	0.000	0.000	0.000	0.000
47	A	90	PHE	0	-0.023	-0.015	15.548	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	91	ASP	-1	-0.828	-0.894	20.240	-13.633	-13.633	0.000	0.000	0.000	0.000
49	A	92	LYS	1	0.906	0.966	19.218	13.838	13.838	0.000	0.000	0.000	0.000
50	A	93	LYS	1	0.882	0.928	16.630	15.153	15.153	0.000	0.000	0.000	0.000
51	A	94	LEU	0	-0.027	-0.022	11.353	-0.231	-0.231	0.000	0.000	0.000	0.000
52	A	95	SER	0	0.053	0.025	11.242	0.261	0.261	0.000	0.000	0.000	0.000
53	A	96	GLU	-1	-0.996	-1.002	9.012	-22.917	-22.917	0.000	0.000	0.000	0.000
54	A	97	ASP	-1	-0.892	-0.931	7.113	-22.001	-22.001	0.000	0.000	0.000	0.000
55	A	98	ALA	0	-0.082	-0.013	8.808	0.532	0.532	0.000	0.000	0.000	0.000
56	A	99	ALA	0	0.042	0.012	7.061	-3.414	-3.414	0.000	0.000	0.000	0.000
57	A	100	ASN	0	-0.075	-0.028	7.557	-0.320	-0.320	0.000	0.000	0.000	0.000
58	A	101	PRO	0	0.037	0.037	8.377	1.960	1.960	0.000	0.000	0.000	0.000
59	A	102	ILE	0	-0.004	-0.005	11.458	-0.935	-0.935	0.000	0.000	0.000	0.000
60	A	103	VAL	0	-0.022	-0.016	12.714	0.709	0.709	0.000	0.000	0.000	0.000
61	A	104	LYS	1	0.831	0.914	15.491	13.104	13.104	0.000	0.000	0.000	0.000
62	A	105	VAL	0	0.003	0.007	17.437	0.079	0.079	0.000	0.000	0.000	0.000
63	A	106	GLU	-1	-0.737	-0.852	20.180	-10.944	-10.944	0.000	0.000	0.000	0.000
64	A	107	PHE	0	-0.016	-0.008	21.107	-0.184	-0.184	0.000	0.000	0.000	0.000
65	A	108	LYS	1	0.812	0.883	25.632	11.323	11.323	0.000	0.000	0.000	0.000
66	A	109	ASP	-1	-0.821	-0.901	28.748	-9.797	-9.797	0.000	0.000	0.000	0.000
67	A	110	ASN	0	-0.035	-0.024	28.897	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	111	LYS	1	0.888	0.940	29.882	9.237	9.237	0.000	0.000	0.000	0.000
69	A	112	ASN	0	0.017	0.010	29.393	0.407	0.407	0.000	0.000	0.000	0.000
70	A	113	GLY	0	-0.005	-0.009	29.891	-0.319	-0.319	0.000	0.000	0.000	0.000
71	A	114	ASN	0	0.001	0.006	29.397	-0.220	-0.220	0.000	0.000	0.000	0.000
72	A	115	PHE	0	0.053	0.000	25.959	-0.328	-0.328	0.000	0.000	0.000	0.000
73	A	116	LYS	1	0.948	0.974	24.717	10.449	10.449	0.000	0.000	0.000	0.000
74	A	117	GLU	-1	-0.883	-0.942	24.349	-11.431	-11.431	0.000	0.000	0.000	0.000
75	A	118	ASN	0	0.054	0.025	24.291	-0.188	-0.188	0.000	0.000	0.000	0.000
76	A	119	ALA	0	0.004	0.013	20.809	-0.578	-0.578	0.000	0.000	0.000	0.000
77	A	120	TYR	0	-0.106	-0.076	19.721	-0.749	-0.749	0.000	0.000	0.000	0.000
78	A	121	TRP	0	0.017	0.008	20.394	-0.754	-0.754	0.000	0.000	0.000	0.000
79	A	122	ILE	0	-0.023	0.000	16.350	-0.605	-0.605	0.000	0.000	0.000	0.000
80	A	123	LYS	1	0.865	0.922	15.567	15.805	15.805	0.000	0.000	0.000	0.000
81	A	124	GLU	-1	-0.774	-0.861	15.899	-16.784	-16.784	0.000	0.000	0.000	0.000
82	A	125	VAL	0	-0.033	-0.010	15.160	-0.170	-0.170	0.000	0.000	0.000	0.000
83	A	126	LEU	0	-0.002	0.011	10.786	-0.874	-0.874	0.000	0.000	0.000	0.000
84	A	127	SER	0	0.009	-0.005	11.614	-1.926	-1.926	0.000	0.000	0.000	0.000
85	A	128	GLN	0	-0.012	0.016	13.665	0.101	0.101	0.000	0.000	0.000	0.000
86	A	129	LEU	0	0.005	-0.004	10.933	0.089	0.089	0.000	0.000	0.000	0.000
87	A	130	LYS	1	0.875	0.956	6.222	38.637	38.637	0.000	0.000	0.000	0.000
88	A	131	SER	0	-0.032	-0.037	10.274	-0.208	-0.208	0.000	0.000	0.000	0.000
89	A	132	GLN	0	-0.036	-0.011	13.436	1.076	1.076	0.000	0.000	0.000	0.000
90	A	133	PHE	0	0.056	0.014	10.877	0.747	0.747	0.000	0.000	0.000	0.000
91	A	134	GLY	0	0.018	0.029	8.413	-1.399	-1.399	0.000	0.000	0.000	0.000
92	A	135	ILE	0	-0.012	-0.006	5.828	-5.889	-5.889	0.000	0.000	0.000	0.000
93	A	136	GLN	0	-0.027	-0.025	1.923	-1.459	-2.391	4.224	-1.124	-2.168	-0.003
94	A	137	GLN	0	-0.008	-0.003	1.852	-41.052	-39.933	8.848	-4.551	-5.416	-0.065
95	A	138	PHE	0	0.012	-0.008	4.907	3.520	3.583	-0.001	-0.004	-0.057	0.000
96	A	139	ASN	0	0.035	0.013	8.443	-1.369	-1.369	0.000	0.000	0.000	0.000
97	A	140	PHE	0	-0.009	-0.001	11.508	0.719	0.719	0.000	0.000	0.000	0.000
98	A	141	VAL	0	0.050	0.028	14.758	0.483	0.483	0.000	0.000	0.000	0.000
99	A	142	GLY	0	0.054	0.037	18.235	0.140	0.140	0.000	0.000	0.000	0.000
100	A	143	HIS	0	-0.008	0.001	21.359	0.297	0.297	0.000	0.000	0.000	0.000
101	A	144	SER	0	-0.007	-0.020	25.105	0.272	0.272	0.000	0.000	0.000	0.000
102	A	145	MET	0	-0.004	0.004	25.823	-0.162	-0.162	0.000	0.000	0.000	0.000
103	A	146	GLY	0	0.018	0.016	23.354	-0.147	-0.147	0.000	0.000	0.000	0.000
104	A	147	ASN	0	0.007	-0.017	21.448	-1.315	-1.315	0.000	0.000	0.000	0.000
105	A	148	MET	0	-0.044	0.001	22.237	-0.406	-0.406	0.000	0.000	0.000	0.000
106	A	149	SER	0	-0.036	-0.034	22.787	0.020	0.020	0.000	0.000	0.000	0.000
107	A	150	PHE	0	0.047	0.012	13.727	-0.413	-0.413	0.000	0.000	0.000	0.000
108	A	151	ALA	0	0.022	0.020	18.588	-0.719	-0.719	0.000	0.000	0.000	0.000
109	A	152	PHE	0	-0.006	-0.027	21.040	0.157	0.157	0.000	0.000	0.000	0.000
110	A	153	TYR	0	0.013	0.014	12.008	0.469	0.469	0.000	0.000	0.000	0.000
111	A	154	MET	0	0.003	0.024	12.602	-0.600	-0.600	0.000	0.000	0.000	0.000
112	A	155	LYS	1	0.909	0.968	16.921	12.808	12.808	0.000	0.000	0.000	0.000
113	A	156	ASN	0	-0.063	-0.031	19.737	0.720	0.720	0.000	0.000	0.000	0.000
114	A	157	TYR	0	0.008	-0.007	15.557	0.317	0.317	0.000	0.000	0.000	0.000
115	A	158	GLY	0	0.022	0.008	13.957	-1.433	-1.433	0.000	0.000	0.000	0.000
116	A	159	ASP	-1	-0.844	-0.917	13.389	-20.826	-20.826	0.000	0.000	0.000	0.000
117	A	160	ASP	-1	-0.865	-0.911	13.217	-22.261	-22.261	0.000	0.000	0.000	0.000
118	A	161	ARG	1	0.976	0.973	9.147	22.682	22.682	0.000	0.000	0.000	0.000
119	A	162	HIS	1	0.797	0.905	8.347	18.653	18.653	0.000	0.000	0.000	0.000
120	A	163	LEU	0	0.040	0.015	9.847	0.384	0.384	0.000	0.000	0.000	0.000
121	A	164	PRO	0	-0.032	0.001	6.667	-3.292	-3.292	0.000	0.000	0.000	0.000
122	A	165	GLN	0	-0.057	-0.040	4.846	4.402	4.402	0.000	0.000	0.000	0.000
123	A	166	LEU	0	0.008	0.019	6.815	-2.637	-2.637	0.000	0.000	0.000	0.000
124	A	167	LYS	1	0.878	0.944	4.765	40.350	40.420	-0.001	-0.002	-0.066	0.000
125	A	168	LYS	1	0.871	0.940	8.512	25.257	25.257	0.000	0.000	0.000	0.000
126	A	169	GLU	-1	-0.756	-0.850	12.099	-19.004	-19.004	0.000	0.000	0.000	0.000
127	A	170	VAL	0	0.018	0.019	15.279	0.897	0.897	0.000	0.000	0.000	0.000
128	A	171	ASN	0	-0.040	-0.039	18.553	0.241	0.241	0.000	0.000	0.000	0.000
129	A	172	ILE	0	0.033	0.024	21.617	0.559	0.559	0.000	0.000	0.000	0.000
130	A	173	ALA	0	0.011	-0.003	24.760	0.128	0.128	0.000	0.000	0.000	0.000
131	A	174	GLY	0	0.020	0.019	25.790	0.158	0.158	0.000	0.000	0.000	0.000
132	A	175	VAL	0	-0.013	0.001	26.402	0.384	0.384	0.000	0.000	0.000	0.000
133	A	176	TYR	0	0.008	0.014	22.232	0.375	0.375	0.000	0.000	0.000	0.000
134	A	177	ASN	0	0.022	0.006	28.270	0.029	0.029	0.000	0.000	0.000	0.000
135	A	178	GLY	0	-0.005	0.009	31.608	0.375	0.375	0.000	0.000	0.000	0.000
136	A	179	ILE	0	-0.024	-0.014	32.302	-0.326	-0.326	0.000	0.000	0.000	0.000
137	A	180	LEU	0	0.077	0.040	35.135	0.208	0.208	0.000	0.000	0.000	0.000
138	A	181	ASN	0	-0.032	-0.021	38.251	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	182	MET	0	-0.031	0.004	34.601	0.004	0.004	0.000	0.000	0.000	0.000
140	A	183	ASN	0	0.003	-0.006	34.789	0.055	0.055	0.000	0.000	0.000	0.000
141	A	184	GLU	-1	-0.841	-0.929	35.802	-9.139	-9.139	0.000	0.000	0.000	0.000
142	A	185	ASN	0	-0.039	-0.011	39.459	0.190	0.190	0.000	0.000	0.000	0.000
143	A	186	VAL	0	0.060	0.010	40.506	-0.173	-0.173	0.000	0.000	0.000	0.000
144	A	187	ASN	0	-0.014	0.004	40.450	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	188	GLU	-1	-0.785	-0.851	41.008	-7.776	-7.776	0.000	0.000	0.000	0.000
146	A	189	ILE	0	-0.046	-0.018	35.567	0.015	0.015	0.000	0.000	0.000	0.000
147	A	190	ILE	0	0.020	-0.006	37.482	-0.056	-0.056	0.000	0.000	0.000	0.000
148	A	191	VAL	0	0.009	0.011	31.877	-0.146	-0.146	0.000	0.000	0.000	0.000
149	A	192	ASP	-1	-0.808	-0.890	33.092	-9.483	-9.483	0.000	0.000	0.000	0.000
150	A	193	LYS	1	0.948	0.960	32.549	8.897	8.897	0.000	0.000	0.000	0.000
151	A	194	GLN	0	0.028	0.024	29.271	-0.099	-0.099	0.000	0.000	0.000	0.000
152	A	195	GLY	0	0.084	0.046	28.801	-0.360	-0.360	0.000	0.000	0.000	0.000
153	A	196	LYS	1	0.793	0.877	30.292	9.422	9.422	0.000	0.000	0.000	0.000
154	A	197	PRO	0	0.015	0.000	31.337	0.261	0.261	0.000	0.000	0.000	0.000
155	A	198	SER	0	-0.035	0.004	34.421	0.009	0.009	0.000	0.000	0.000	0.000
156	A	199	ARG	1	0.815	0.875	37.077	8.381	8.381	0.000	0.000	0.000	0.000
157	A	200	MET	0	0.002	0.018	31.986	-0.135	-0.135	0.000	0.000	0.000	0.000
158	A	201	ASN	0	-0.006	-0.014	34.082	0.390	0.390	0.000	0.000	0.000	0.000
159	A	202	ALA	0	-0.010	-0.020	33.477	-0.236	-0.236	0.000	0.000	0.000	0.000
160	A	203	ALA	0	0.009	-0.003	29.257	-0.115	-0.115	0.000	0.000	0.000	0.000
161	A	204	TYR	0	0.037	0.000	28.211	-0.185	-0.185	0.000	0.000	0.000	0.000
162	A	205	ARG	1	0.933	0.956	29.006	8.749	8.749	0.000	0.000	0.000	0.000
163	A	206	GLN	0	-0.045	-0.023	28.004	-0.374	-0.374	0.000	0.000	0.000	0.000
164	A	207	LEU	0	0.004	0.005	23.372	-0.403	-0.403	0.000	0.000	0.000	0.000
165	A	208	LEU	0	0.061	0.039	25.059	-0.322	-0.322	0.000	0.000	0.000	0.000
166	A	209	SER	0	-0.078	-0.046	24.202	-0.113	-0.113	0.000	0.000	0.000	0.000
167	A	210	LEU	0	0.046	0.030	19.346	-0.314	-0.314	0.000	0.000	0.000	0.000
168	A	211	TYR	0	0.103	0.038	19.514	-0.674	-0.674	0.000	0.000	0.000	0.000
169	A	212	LYS	1	0.891	0.956	19.186	11.903	11.903	0.000	0.000	0.000	0.000
170	A	213	ILE	0	-0.024	0.027	15.147	-0.348	-0.348	0.000	0.000	0.000	0.000
171	A	214	TYR	0	-0.010	-0.055	14.842	-1.362	-1.362	0.000	0.000	0.000	0.000
172	A	215	CYS	0	-0.022	-0.016	14.802	-0.611	-0.611	0.000	0.000	0.000	0.000
173	A	216	GLY	0	-0.027	-0.001	14.553	-0.550	-0.550	0.000	0.000	0.000	0.000
174	A	217	LYS	1	0.799	0.884	10.010	21.595	21.595	0.000	0.000	0.000	0.000
175	A	218	GLU	-1	-0.975	-1.010	10.042	-28.168	-28.168	0.000	0.000	0.000	0.000
176	A	219	ILE	0	-0.013	0.003	10.860	-0.736	-0.736	0.000	0.000	0.000	0.000
177	A	220	GLU	-1	-0.836	-0.902	12.223	-21.186	-21.186	0.000	0.000	0.000	0.000
178	A	221	VAL	0	-0.017	-0.025	14.441	-0.615	-0.615	0.000	0.000	0.000	0.000
179	A	222	LEU	0	0.002	0.010	17.263	0.727	0.727	0.000	0.000	0.000	0.000
180	A	223	ASN	0	-0.080	-0.068	20.028	-0.063	-0.063	0.000	0.000	0.000	0.000
181	A	224	ILE	0	0.020	0.021	22.521	0.519	0.519	0.000	0.000	0.000	0.000
182	A	225	TYR	0	-0.033	-0.051	25.511	0.144	0.144	0.000	0.000	0.000	0.000
183	A	226	GLY	0	0.021	0.012	29.005	0.021	0.021	0.000	0.000	0.000	0.000
184	A	227	ASP	-1	-0.773	-0.864	32.502	-8.497	-8.497	0.000	0.000	0.000	0.000
185	A	228	LEU	0	-0.025	-0.027	35.939	0.074	0.074	0.000	0.000	0.000	0.000
186	A	229	GLU	-1	-0.792	-0.890	38.511	-8.230	-8.230	0.000	0.000	0.000	0.000
187	A	230	ASP	-1	-0.879	-0.901	40.942	-7.646	-7.646	0.000	0.000	0.000	0.000
188	A	231	GLY	0	0.011	0.009	43.010	0.164	0.164	0.000	0.000	0.000	0.000
189	A	232	SER	0	-0.085	-0.069	41.052	0.006	0.006	0.000	0.000	0.000	0.000
190	A	233	HIS	0	-0.021	-0.012	37.781	-0.088	-0.088	0.000	0.000	0.000	0.000
191	A	234	SER	0	-0.013	-0.013	35.783	-0.258	-0.258	0.000	0.000	0.000	0.000
192	A	235	ASP	-1	-0.647	-0.811	31.931	-9.937	-9.937	0.000	0.000	0.000	0.000
193	A	236	GLY	0	0.024	0.008	35.102	-0.075	-0.075	0.000	0.000	0.000	0.000
194	A	237	ARG	1	0.850	0.921	34.761	8.680	8.680	0.000	0.000	0.000	0.000
195	A	238	VAL	0	-0.015	-0.014	30.885	0.085	0.085	0.000	0.000	0.000	0.000
196	A	239	SER	0	0.048	0.029	34.242	0.096	0.096	0.000	0.000	0.000	0.000
197	A	240	ASN	0	0.028	-0.019	32.312	-0.347	-0.347	0.000	0.000	0.000	0.000
198	A	241	SER	0	0.038	0.027	31.532	-0.403	-0.403	0.000	0.000	0.000	0.000
199	A	242	SER	0	-0.001	0.003	31.473	-0.413	-0.413	0.000	0.000	0.000	0.000
200	A	243	SER	0	0.023	-0.018	27.300	-0.260	-0.260	0.000	0.000	0.000	0.000
201	A	244	GLN	0	-0.025	-0.008	26.950	-0.211	-0.211	0.000	0.000	0.000	0.000
202	A	245	SER	0	-0.061	-0.025	28.570	-0.149	-0.149	0.000	0.000	0.000	0.000
203	A	246	LEU	0	-0.002	0.000	21.207	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	247	GLN	0	-0.030	-0.006	23.897	-0.419	-0.419	0.000	0.000	0.000	0.000
205	A	248	TYR	0	0.011	0.015	25.254	-0.075	-0.075	0.000	0.000	0.000	0.000
206	A	249	LEU	0	-0.045	-0.021	23.381	0.026	0.026	0.000	0.000	0.000	0.000
207	A	250	LEU	0	0.028	0.021	18.627	-0.347	-0.347	0.000	0.000	0.000	0.000
208	A	251	ARG	1	0.773	0.894	21.531	11.603	11.603	0.000	0.000	0.000	0.000
209	A	252	GLY	0	0.045	0.026	22.727	0.306	0.306	0.000	0.000	0.000	0.000
210	A	253	SER	0	-0.073	-0.060	18.842	-0.371	-0.371	0.000	0.000	0.000	0.000
211	A	254	THR	0	-0.027	-0.013	16.283	-0.706	-0.706	0.000	0.000	0.000	0.000
212	A	255	LYS	1	0.877	0.960	11.576	25.373	25.373	0.000	0.000	0.000	0.000
213	A	256	SER	0	-0.016	-0.012	15.820	1.006	1.006	0.000	0.000	0.000	0.000
214	A	257	TYR	0	-0.042	-0.045	17.888	-0.532	-0.532	0.000	0.000	0.000	0.000
215	A	258	GLN	0	0.019	0.016	20.619	0.278	0.278	0.000	0.000	0.000	0.000
216	A	259	GLU	-1	-0.717	-0.822	22.853	-11.828	-11.828	0.000	0.000	0.000	0.000
217	A	260	MET	0	-0.027	-0.007	23.518	0.388	0.388	0.000	0.000	0.000	0.000
218	A	261	LYS	1	0.801	0.897	27.355	8.967	8.967	0.000	0.000	0.000	0.000
219	A	262	PHE	0	0.020	0.009	26.626	0.375	0.375	0.000	0.000	0.000	0.000
220	A	263	LYS	1	0.875	0.919	31.941	8.613	8.613	0.000	0.000	0.000	0.000
221	A	264	GLY	0	0.040	0.025	35.687	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	265	ALA	0	0.037	0.010	37.260	-0.158	-0.158	0.000	0.000	0.000	0.000
223	A	266	LYS	1	0.836	0.909	32.630	9.402	9.402	0.000	0.000	0.000	0.000
224	A	267	ALA	0	-0.021	0.001	32.919	-0.371	-0.371	0.000	0.000	0.000	0.000
225	A	268	GLN	0	0.084	0.033	33.967	-0.201	-0.201	0.000	0.000	0.000	0.000
226	A	269	HIS	1	0.775	0.870	31.061	9.918	9.918	0.000	0.000	0.000	0.000
227	A	270	SER	0	-0.007	-0.026	31.062	-0.295	-0.295	0.000	0.000	0.000	0.000
228	A	271	GLN	0	-0.050	-0.013	31.384	-0.197	-0.197	0.000	0.000	0.000	0.000
229	A	272	LEU	0	-0.001	0.015	28.272	-0.162	-0.162	0.000	0.000	0.000	0.000
230	A	273	HIS	0	-0.042	-0.039	26.131	-0.216	-0.216	0.000	0.000	0.000	0.000
231	A	274	GLU	-1	-0.902	-0.953	27.355	-10.713	-10.713	0.000	0.000	0.000	0.000
232	A	275	ASN	0	0.027	0.022	28.977	0.498	0.498	0.000	0.000	0.000	0.000
233	A	276	LYS	1	0.874	0.924	26.924	9.948	9.948	0.000	0.000	0.000	0.000
234	A	277	ASP	-1	-0.807	-0.898	26.177	-10.434	-10.434	0.000	0.000	0.000	0.000
235	A	278	VAL	0	-0.002	0.023	25.170	-0.220	-0.220	0.000	0.000	0.000	0.000
236	A	279	ALA	0	-0.002	-0.012	23.073	-0.549	-0.549	0.000	0.000	0.000	0.000
237	A	280	ASN	0	-0.044	-0.045	21.379	-0.865	-0.865	0.000	0.000	0.000	0.000
238	A	281	GLU	-1	-0.859	-0.919	20.910	-13.411	-13.411	0.000	0.000	0.000	0.000
239	A	282	ILE	0	-0.026	-0.018	18.522	-0.663	-0.663	0.000	0.000	0.000	0.000
240	A	283	ILE	0	-0.044	0.006	16.827	-1.140	-1.140	0.000	0.000	0.000	0.000
241	A	284	GLN	0	-0.011	-0.025	15.957	-0.847	-0.847	0.000	0.000	0.000	0.000
242	A	285	PHE	0	-0.002	0.010	15.819	-0.720	-0.720	0.000	0.000	0.000	0.000
243	A	286	LEU	0	-0.061	-0.055	13.432	-1.430	-1.430	0.000	0.000	0.000	0.000
244	A	287	TRP	0	-0.015	-0.025	10.402	-0.916	-0.916	0.000	0.000	0.000	0.000
245	A	288	GLU	-1	-0.920	-0.907	12.191	-14.709	-14.709	0.000	0.000	0.000	0.000

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