FMO DATABASE

FMODB ID: Z673N

Calculation Name: 1LGY-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: 1LGY

Chain ID: A

ChEMBL ID:
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UniProt ID: P61871

Base Structure: X-ray

Registration Date: 2023-06-22

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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3683095.006739
FMO2-HF: Nuclear repulsion	3580966.148366
FMO2-HF: Total energy	-102128.858374
FMO2-MP2: Total energy	-102429.406805

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:5:LYS)

Summations of interaction energy for fragment #1(A:5: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.
-112.696	-116.237	36.964	-14.792	-18.629	-0.196

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.906

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	7	VAL	0	0.005	0.013	3.453	2.847	4.411	-0.007	-0.704	-0.853	0.000
4	A	8	ALA	0	0.018	0.007	5.747	0.582	0.582	0.000	0.000	0.000	0.000
5	A	9	ALA	0	0.006	0.002	9.317	-1.215	-1.215	0.000	0.000	0.000	0.000
6	A	10	THR	0	0.015	0.012	11.592	1.964	1.964	0.000	0.000	0.000	0.000
7	A	11	THR	0	0.042	0.001	13.843	-0.335	-0.335	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.028	0.016	16.975	0.183	0.183	0.000	0.000	0.000	0.000
9	A	13	GLN	0	0.050	0.023	10.031	0.865	0.865	0.000	0.000	0.000	0.000
10	A	14	ILE	0	0.018	0.021	15.499	0.155	0.155	0.000	0.000	0.000	0.000
11	A	15	GLN	0	-0.014	0.002	17.323	0.429	0.429	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.842	-0.898	16.530	-17.447	-17.447	0.000	0.000	0.000	0.000
13	A	17	PHE	0	-0.004	-0.018	11.638	0.379	0.379	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.021	-0.025	17.792	0.728	0.728	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.879	0.945	21.407	14.724	14.724	0.000	0.000	0.000	0.000
16	A	20	TYR	0	-0.058	-0.064	18.039	1.100	1.100	0.000	0.000	0.000	0.000
17	A	21	ALA	0	0.027	0.025	21.110	0.314	0.314	0.000	0.000	0.000	0.000
18	A	22	GLY	0	0.015	-0.003	22.507	0.561	0.561	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.026	-0.013	23.949	0.558	0.558	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.009	0.020	22.893	0.498	0.498	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.067	0.034	25.039	0.464	0.464	0.000	0.000	0.000	0.000
22	A	26	THR	0	-0.059	-0.061	27.783	0.565	0.565	0.000	0.000	0.000	0.000
23	A	27	ALA	0	0.021	0.014	28.675	0.423	0.423	0.000	0.000	0.000	0.000
24	A	28	TYR	0	-0.028	-0.038	26.724	0.407	0.407	0.000	0.000	0.000	0.000
25	A	29	CYS	0	-0.099	-0.012	32.397	0.588	0.588	0.000	0.000	0.000	0.000
26	A	30	ARG	1	1.022	1.000	35.006	8.025	8.025	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.037	-0.015	38.105	0.082	0.082	0.000	0.000	0.000	0.000
28	A	32	VAL	0	0.008	0.020	32.677	0.111	0.111	0.000	0.000	0.000	0.000
29	A	33	VAL	0	0.023	0.025	33.076	0.098	0.098	0.000	0.000	0.000	0.000
30	A	34	PRO	0	-0.006	-0.020	36.367	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	35	GLY	0	-0.027	-0.011	39.079	0.160	0.160	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.039	-0.034	38.283	0.068	0.068	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.837	0.912	38.755	7.927	7.927	0.000	0.000	0.000	0.000
34	A	38	TRP	0	0.021	-0.015	29.917	-0.211	-0.211	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.823	-0.904	36.576	-8.105	-8.105	0.000	0.000	0.000	0.000
36	A	40	CYS	0	-0.025	0.011	30.620	-0.235	-0.235	0.000	0.000	0.000	0.000
37	A	41	VAL	0	0.036	0.005	34.072	-0.126	-0.126	0.000	0.000	0.000	0.000
38	A	42	GLN	0	0.055	0.014	29.426	-0.290	-0.290	0.000	0.000	0.000	0.000
39	A	44	GLN	0	0.010	0.001	31.762	-0.171	-0.171	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.911	0.980	27.790	11.260	11.260	0.000	0.000	0.000	0.000
41	A	46	TRP	0	-0.003	0.003	25.050	-0.406	-0.406	0.000	0.000	0.000	0.000
42	A	47	VAL	0	-0.012	-0.010	27.881	-0.342	-0.342	0.000	0.000	0.000	0.000
43	A	48	PRO	0	0.059	0.053	30.119	0.193	0.193	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.811	-0.900	33.293	-9.539	-9.539	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.028	0.011	32.653	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.787	0.890	33.332	9.447	9.447	0.000	0.000	0.000	0.000
47	A	52	ILE	0	0.010	0.003	34.261	-0.295	-0.295	0.000	0.000	0.000	0.000
48	A	53	ILE	0	-0.073	-0.033	33.657	0.220	0.220	0.000	0.000	0.000	0.000
49	A	54	THR	0	0.030	0.014	33.898	0.267	0.267	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.012	-0.008	34.260	-0.251	-0.251	0.000	0.000	0.000	0.000
51	A	56	PHE	0	0.015	0.025	29.313	0.242	0.242	0.000	0.000	0.000	0.000
52	A	57	THR	0	0.017	-0.024	34.357	-0.199	-0.199	0.000	0.000	0.000	0.000
53	A	58	SER	0	0.004	-0.001	34.498	0.381	0.381	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.004	-0.024	36.318	-0.097	-0.097	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.023	0.003	37.294	0.104	0.104	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.001	-0.009	33.149	-0.117	-0.117	0.000	0.000	0.000	0.000
57	A	62	ASP	-1	-0.802	-0.872	33.615	-9.569	-9.569	0.000	0.000	0.000	0.000
58	A	63	THR	0	-0.014	0.004	29.414	-0.405	-0.405	0.000	0.000	0.000	0.000
59	A	64	ASN	0	-0.071	-0.038	31.089	0.570	0.570	0.000	0.000	0.000	0.000
60	A	65	GLY	0	0.048	0.007	30.046	-0.521	-0.521	0.000	0.000	0.000	0.000
61	A	66	TYR	0	-0.031	-0.023	28.753	0.381	0.381	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.027	0.021	29.487	-0.498	-0.498	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.016	0.007	29.277	0.411	0.411	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.808	0.883	29.545	8.964	8.964	0.000	0.000	0.000	0.000
65	A	70	SER	0	0.001	-0.001	29.488	0.198	0.198	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.731	-0.816	30.539	-9.582	-9.582	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.841	0.924	31.492	9.483	9.483	0.000	0.000	0.000	0.000
68	A	73	GLN	0	0.023	0.003	26.566	-0.465	-0.465	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.871	0.954	26.607	9.656	9.656	0.000	0.000	0.000	0.000
70	A	75	THR	0	0.007	-0.003	24.250	-0.552	-0.552	0.000	0.000	0.000	0.000
71	A	76	ILE	0	-0.013	-0.011	26.125	0.569	0.569	0.000	0.000	0.000	0.000
72	A	77	TYR	0	0.015	-0.007	23.124	-0.729	-0.729	0.000	0.000	0.000	0.000
73	A	78	LEU	0	-0.005	0.008	24.870	0.534	0.534	0.000	0.000	0.000	0.000
74	A	79	VAL	0	-0.023	-0.008	24.555	-0.691	-0.691	0.000	0.000	0.000	0.000
75	A	80	PHE	0	0.020	0.012	24.377	0.544	0.544	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.749	0.841	26.131	9.477	9.477	0.000	0.000	0.000	0.000
77	A	82	GLY	0	0.053	0.030	28.070	0.167	0.167	0.000	0.000	0.000	0.000
78	A	83	THR	0	0.050	0.044	29.565	0.111	0.111	0.000	0.000	0.000	0.000
79	A	84	ASN	0	-0.004	-0.009	30.487	-0.233	-0.233	0.000	0.000	0.000	0.000
80	A	85	SER	0	-0.021	-0.003	31.890	0.005	0.005	0.000	0.000	0.000	0.000
81	A	86	PHE	0	0.011	-0.029	27.898	0.022	0.022	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.932	0.967	29.452	9.467	9.467	0.000	0.000	0.000	0.000
83	A	88	SER	0	0.091	0.039	31.532	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.071	-0.023	28.928	-0.075	-0.075	0.000	0.000	0.000	0.000
85	A	90	ILE	0	-0.069	-0.036	25.398	-0.421	-0.421	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.049	-0.058	28.576	-0.156	-0.156	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.855	-0.876	31.752	-8.987	-8.987	0.000	0.000	0.000	0.000
88	A	93	ILE	0	-0.049	-0.011	26.263	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	94	VAL	0	0.051	0.020	30.042	0.106	0.106	0.000	0.000	0.000	0.000
90	A	95	PHE	0	0.002	-0.002	25.435	-0.410	-0.410	0.000	0.000	0.000	0.000
91	A	96	ASN	0	0.032	0.008	26.700	-0.148	-0.148	0.000	0.000	0.000	0.000
92	A	97	PHE	0	-0.010	-0.017	21.547	-0.196	-0.196	0.000	0.000	0.000	0.000
93	A	98	SER	0	0.023	0.010	26.344	0.633	0.633	0.000	0.000	0.000	0.000
94	A	99	ASP	-1	-0.822	-0.896	25.717	-12.384	-12.384	0.000	0.000	0.000	0.000
95	A	100	TYR	0	-0.037	-0.049	20.808	0.339	0.339	0.000	0.000	0.000	0.000
96	A	101	LYS	1	0.850	0.880	24.144	10.442	10.442	0.000	0.000	0.000	0.000
97	A	102	PRO	0	-0.007	0.015	22.940	0.192	0.192	0.000	0.000	0.000	0.000
98	A	103	VAL	0	0.020	0.019	19.168	-0.142	-0.142	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.994	0.998	22.595	13.135	13.135	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.013	0.001	22.393	-0.434	-0.434	0.000	0.000	0.000	0.000
101	A	106	ALA	0	-0.013	0.013	19.641	-0.487	-0.487	0.000	0.000	0.000	0.000
102	A	107	LYS	1	0.796	0.880	20.823	13.009	13.009	0.000	0.000	0.000	0.000
103	A	108	VAL	0	0.052	0.018	20.559	-0.889	-0.889	0.000	0.000	0.000	0.000
104	A	109	HIS	0	0.028	0.014	22.728	0.513	0.513	0.000	0.000	0.000	0.000
105	A	110	ALA	0	-0.004	0.008	24.778	0.091	0.091	0.000	0.000	0.000	0.000
106	A	111	GLY	0	0.022	0.018	28.394	0.280	0.280	0.000	0.000	0.000	0.000
107	A	112	PHE	0	0.035	0.002	22.386	0.164	0.164	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.038	0.026	25.760	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	114	SER	0	-0.036	-0.024	27.146	0.328	0.328	0.000	0.000	0.000	0.000
110	A	115	SER	0	-0.010	-0.022	28.720	0.322	0.322	0.000	0.000	0.000	0.000
111	A	116	TYR	0	0.000	-0.006	25.938	0.102	0.102	0.000	0.000	0.000	0.000
112	A	117	GLU	-1	-0.866	-0.930	28.449	-10.434	-10.434	0.000	0.000	0.000	0.000
113	A	118	GLN	0	-0.001	0.035	31.225	0.414	0.414	0.000	0.000	0.000	0.000
114	A	119	VAL	0	0.003	0.007	29.927	0.214	0.214	0.000	0.000	0.000	0.000
115	A	120	VAL	0	-0.048	-0.014	29.171	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	121	ASN	0	-0.009	-0.022	30.879	-0.103	-0.103	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.876	-0.930	34.125	-8.907	-8.907	0.000	0.000	0.000	0.000
118	A	123	TYR	0	-0.022	-0.031	26.339	-0.102	-0.102	0.000	0.000	0.000	0.000
119	A	124	PHE	0	-0.019	0.005	26.437	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	125	PRO	0	0.050	0.013	30.785	-0.097	-0.097	0.000	0.000	0.000	0.000
121	A	126	VAL	0	0.050	0.030	33.278	0.037	0.037	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.006	-0.006	26.931	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.009	-0.019	30.204	0.086	0.086	0.000	0.000	0.000	0.000
124	A	129	GLU	-1	-0.861	-0.896	31.687	-8.696	-8.696	0.000	0.000	0.000	0.000
125	A	130	GLN	0	-0.015	-0.025	31.645	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	131	LEU	0	0.007	-0.009	26.780	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	132	THR	0	-0.038	-0.026	30.920	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.023	-0.003	34.386	0.157	0.157	0.000	0.000	0.000	0.000
129	A	134	HIS	1	0.824	0.918	31.785	9.614	9.614	0.000	0.000	0.000	0.000
130	A	135	PRO	0	0.060	0.033	30.595	-0.424	-0.424	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.035	-0.012	28.556	-0.298	-0.298	0.000	0.000	0.000	0.000
132	A	137	TYR	0	-0.091	-0.067	27.335	-0.196	-0.196	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.893	0.949	19.861	14.885	14.885	0.000	0.000	0.000	0.000
134	A	139	VAL	0	0.032	0.023	22.850	0.380	0.380	0.000	0.000	0.000	0.000
135	A	140	ILE	0	-0.045	-0.019	19.490	-0.827	-0.827	0.000	0.000	0.000	0.000
136	A	141	VAL	0	0.010	0.012	20.264	0.757	0.757	0.000	0.000	0.000	0.000
137	A	142	THR	0	-0.046	-0.051	19.819	-0.779	-0.779	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.068	0.021	21.535	0.734	0.734	0.000	0.000	0.000	0.000
139	A	144	HIS	0	0.036	0.047	21.431	-0.549	-0.549	0.000	0.000	0.000	0.000
140	A	145	SER	0	-0.013	-0.002	22.698	0.519	0.519	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.016	-0.008	22.592	-0.623	-0.623	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.026	0.016	24.465	-0.036	-0.036	0.000	0.000	0.000	0.000
143	A	148	GLY	0	-0.001	-0.005	20.412	-0.263	-0.263	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.001	-0.002	19.888	-0.713	-0.713	0.000	0.000	0.000	0.000
145	A	150	GLN	0	-0.037	-0.028	21.285	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.020	0.010	20.413	0.005	0.005	0.000	0.000	0.000	0.000
147	A	152	LEU	0	0.000	0.000	15.239	-0.205	-0.205	0.000	0.000	0.000	0.000
148	A	153	LEU	0	-0.015	-0.009	18.679	-0.140	-0.140	0.000	0.000	0.000	0.000
149	A	154	ALA	0	0.040	0.014	21.468	0.177	0.177	0.000	0.000	0.000	0.000
150	A	155	GLY	0	-0.006	-0.001	19.335	0.225	0.225	0.000	0.000	0.000	0.000
151	A	156	MET	0	-0.028	-0.009	15.266	-0.192	-0.192	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.783	-0.871	19.554	-11.917	-11.917	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.021	-0.020	22.629	0.524	0.524	0.000	0.000	0.000	0.000
154	A	159	TYR	0	-0.056	-0.039	16.554	0.615	0.615	0.000	0.000	0.000	0.000
155	A	160	GLN	0	0.014	0.055	21.212	-0.524	-0.524	0.000	0.000	0.000	0.000
156	A	161	ARG	1	0.857	0.927	23.595	11.620	11.620	0.000	0.000	0.000	0.000
157	A	162	GLU	-1	-0.783	-0.845	25.787	-10.379	-10.379	0.000	0.000	0.000	0.000
158	A	163	PRO	0	0.027	0.008	25.421	-0.493	-0.493	0.000	0.000	0.000	0.000
159	A	164	ARG	1	0.764	0.860	25.480	10.223	10.223	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.035	0.002	21.816	-0.210	-0.210	0.000	0.000	0.000	0.000
161	A	166	SER	0	0.032	0.012	19.517	-0.294	-0.294	0.000	0.000	0.000	0.000
162	A	167	PRO	0	0.069	0.020	14.612	0.401	0.401	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.927	0.983	16.674	13.791	13.791	0.000	0.000	0.000	0.000
164	A	169	ASN	0	-0.084	-0.081	19.296	-0.143	-0.143	0.000	0.000	0.000	0.000
165	A	170	LEU	0	0.049	0.048	18.655	0.846	0.846	0.000	0.000	0.000	0.000
166	A	171	SER	0	-0.011	0.000	15.990	-1.427	-1.427	0.000	0.000	0.000	0.000
167	A	172	ILE	0	0.029	0.031	15.472	1.274	1.274	0.000	0.000	0.000	0.000
168	A	173	PHE	0	0.027	0.016	14.936	-1.793	-1.793	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.031	0.006	15.703	1.243	1.243	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.011	0.014	16.787	-1.031	-1.031	0.000	0.000	0.000	0.000
171	A	176	GLY	0	0.037	0.013	18.449	0.814	0.814	0.000	0.000	0.000	0.000
172	A	177	GLY	0	0.011	0.001	18.125	0.709	0.709	0.000	0.000	0.000	0.000
173	A	178	PRO	0	-0.007	0.005	17.578	-0.886	-0.886	0.000	0.000	0.000	0.000
174	A	179	ARG	1	0.742	0.845	14.480	18.630	18.630	0.000	0.000	0.000	0.000
175	A	180	VAL	0	0.040	0.007	17.643	0.992	0.992	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.031	0.008	18.147	1.021	1.021	0.000	0.000	0.000	0.000
177	A	182	ASN	0	0.001	0.023	17.987	-1.094	-1.094	0.000	0.000	0.000	0.000
178	A	183	PRO	0	0.032	0.003	14.816	-0.678	-0.678	0.000	0.000	0.000	0.000
179	A	184	THR	0	-0.020	-0.001	14.573	-1.279	-1.279	0.000	0.000	0.000	0.000
180	A	185	PHE	0	0.031	0.013	16.229	-0.417	-0.417	0.000	0.000	0.000	0.000
181	A	186	ALA	0	-0.020	-0.011	12.150	-0.495	-0.495	0.000	0.000	0.000	0.000
182	A	187	TYR	0	0.023	0.006	10.709	-0.339	-0.339	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.018	-0.026	12.263	-0.682	-0.682	0.000	0.000	0.000	0.000
184	A	189	VAL	0	0.037	0.014	11.870	-0.244	-0.244	0.000	0.000	0.000	0.000
185	A	190	GLU	-1	-0.914	-0.946	7.025	-38.837	-38.837	0.000	0.000	0.000	0.000
186	A	191	SER	0	-0.078	-0.049	9.893	0.254	0.254	0.000	0.000	0.000	0.000
187	A	192	THR	0	-0.022	-0.021	12.255	1.035	1.035	0.000	0.000	0.000	0.000
188	A	193	GLY	0	0.019	0.018	11.139	1.334	1.334	0.000	0.000	0.000	0.000
189	A	194	ILE	0	-0.053	-0.031	12.207	0.189	0.189	0.000	0.000	0.000	0.000
190	A	195	PRO	0	-0.036	-0.007	11.179	-1.889	-1.889	0.000	0.000	0.000	0.000
191	A	196	PHE	0	0.015	-0.008	10.889	2.141	2.141	0.000	0.000	0.000	0.000
192	A	197	GLN	0	-0.026	-0.010	9.332	-3.611	-3.611	0.000	0.000	0.000	0.000
193	A	198	ARG	1	0.826	0.909	9.139	30.719	30.719	0.000	0.000	0.000	0.000
194	A	199	THR	0	-0.015	-0.014	12.658	-0.856	-0.856	0.000	0.000	0.000	0.000
195	A	200	VAL	0	-0.007	-0.007	13.420	1.138	1.138	0.000	0.000	0.000	0.000
196	A	201	HIS	0	0.014	0.008	15.996	-0.366	-0.366	0.000	0.000	0.000	0.000
197	A	202	LYS	1	0.797	0.882	18.108	13.636	13.636	0.000	0.000	0.000	0.000
198	A	203	ARG	1	0.950	0.979	17.794	12.738	12.738	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.752	-0.812	19.381	-14.305	-14.305	0.000	0.000	0.000	0.000
200	A	205	ILE	0	0.040	0.008	19.633	-0.653	-0.653	0.000	0.000	0.000	0.000
201	A	206	VAL	0	0.034	0.024	20.855	-0.406	-0.406	0.000	0.000	0.000	0.000
202	A	207	PRO	0	-0.046	-0.013	15.835	-0.190	-0.190	0.000	0.000	0.000	0.000
203	A	208	HIS	1	0.805	0.900	15.470	16.762	16.762	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.009	0.010	18.455	0.448	0.448	0.000	0.000	0.000	0.000
205	A	210	PRO	0	0.058	0.026	20.436	-0.337	-0.337	0.000	0.000	0.000	0.000
206	A	211	PRO	0	-0.002	0.025	19.770	-0.958	-0.958	0.000	0.000	0.000	0.000
207	A	212	GLN	0	0.005	-0.015	13.186	0.951	0.951	0.000	0.000	0.000	0.000
208	A	213	SER	0	-0.026	-0.006	18.675	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	214	PHE	0	-0.003	-0.003	22.048	0.550	0.550	0.000	0.000	0.000	0.000
210	A	215	GLY	0	0.012	0.010	20.395	0.244	0.244	0.000	0.000	0.000	0.000
211	A	216	PHE	0	-0.048	-0.030	18.759	-0.404	-0.404	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.019	-0.027	11.796	-0.133	-0.133	0.000	0.000	0.000	0.000
213	A	218	HIS	0	-0.009	-0.005	11.772	-0.052	-0.052	0.000	0.000	0.000	0.000
214	A	219	PRO	0	-0.006	0.021	9.878	-2.480	-2.480	0.000	0.000	0.000	0.000
215	A	220	GLY	0	0.028	0.011	8.611	2.125	2.125	0.000	0.000	0.000	0.000
216	A	221	VAL	0	0.010	0.017	5.658	-0.626	-0.626	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.766	-0.849	7.286	-21.166	-21.166	0.000	0.000	0.000	0.000
218	A	223	SER	0	-0.024	-0.012	8.787	-1.396	-1.396	0.000	0.000	0.000	0.000
219	A	224	TRP	0	-0.006	-0.011	11.314	1.600	1.600	0.000	0.000	0.000	0.000
220	A	225	ILE	0	0.001	0.005	13.050	0.047	0.047	0.000	0.000	0.000	0.000
221	A	226	LYS	1	0.912	0.958	11.561	20.710	20.710	0.000	0.000	0.000	0.000
222	A	227	SER	0	-0.040	-0.040	16.817	0.767	0.767	0.000	0.000	0.000	0.000
223	A	228	GLY	0	-0.005	0.003	19.922	-0.161	-0.161	0.000	0.000	0.000	0.000
224	A	229	THR	0	0.028	-0.003	21.517	-0.586	-0.586	0.000	0.000	0.000	0.000
225	A	230	SER	0	0.014	0.001	18.359	-0.460	-0.460	0.000	0.000	0.000	0.000
226	A	231	ASN	0	-0.016	0.001	14.769	-1.490	-1.490	0.000	0.000	0.000	0.000
227	A	232	VAL	0	-0.002	-0.010	12.617	-0.248	-0.248	0.000	0.000	0.000	0.000
228	A	233	GLN	0	0.015	0.014	8.598	1.289	1.289	0.000	0.000	0.000	0.000
229	A	234	ILE	0	0.021	-0.008	7.046	0.633	0.633	0.000	0.000	0.000	0.000
230	A	235	CYS	0	-0.033	0.013	4.696	-0.129	-0.066	-0.002	-0.023	-0.038	0.000
231	A	236	THR	0	-0.030	-0.041	2.457	-6.110	-3.205	2.521	-1.971	-3.455	-0.017
232	A	237	SER	0	-0.025	-0.012	1.845	-46.512	-49.097	18.012	-7.839	-7.588	-0.060
233	A	238	GLU	-1	-0.760	-0.861	1.730	-122.414	-128.057	16.442	-4.244	-6.555	-0.119
234	A	239	ILE	0	0.006	0.012	4.904	9.975	10.034	-0.001	-0.005	-0.052	0.000
235	A	240	GLU	-1	-0.739	-0.822	6.020	-26.971	-26.971	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.011	-0.040	4.518	-0.032	0.064	-0.001	-0.006	-0.088	0.000
237	A	242	LYS	1	0.899	0.924	7.996	26.937	26.937	0.000	0.000	0.000	0.000
238	A	243	ASP	-1	-0.814	-0.874	6.067	-29.494	-29.494	0.000	0.000	0.000	0.000
239	A	245	SER	0	-0.003	-0.010	10.090	2.048	2.048	0.000	0.000	0.000	0.000
240	A	246	ASN	0	-0.023	-0.027	11.537	3.023	3.023	0.000	0.000	0.000	0.000
241	A	247	SER	0	-0.050	-0.023	12.505	1.514	1.514	0.000	0.000	0.000	0.000
242	A	248	ILE	0	-0.050	-0.017	14.448	1.045	1.045	0.000	0.000	0.000	0.000
243	A	249	VAL	0	0.012	0.019	17.451	0.951	0.951	0.000	0.000	0.000	0.000
244	A	250	PRO	0	0.016	-0.006	19.500	-0.121	-0.121	0.000	0.000	0.000	0.000
245	A	251	PHE	0	-0.024	0.008	21.047	0.432	0.432	0.000	0.000	0.000	0.000
246	A	252	THR	0	-0.004	-0.018	21.158	-0.421	-0.421	0.000	0.000	0.000	0.000
247	A	253	SER	0	-0.019	-0.047	22.565	0.789	0.789	0.000	0.000	0.000	0.000
248	A	254	ILE	0	0.036	0.006	23.958	-0.414	-0.414	0.000	0.000	0.000	0.000
249	A	255	LEU	0	0.016	-0.002	26.433	0.105	0.105	0.000	0.000	0.000	0.000
250	A	256	ASP	-1	-0.813	-0.892	22.381	-12.605	-12.605	0.000	0.000	0.000	0.000
251	A	257	HIS	0	-0.016	0.007	22.513	0.035	0.035	0.000	0.000	0.000	0.000
252	A	258	LEU	0	0.037	0.017	24.395	-0.114	-0.114	0.000	0.000	0.000	0.000
253	A	259	SER	0	-0.053	-0.022	24.940	0.538	0.538	0.000	0.000	0.000	0.000
254	A	260	TYR	0	-0.020	-0.038	18.350	-1.059	-1.059	0.000	0.000	0.000	0.000
255	A	261	PHE	0	0.025	-0.002	17.416	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	262	ASP	-1	-0.863	-0.913	23.092	-11.790	-11.790	0.000	0.000	0.000	0.000
257	A	263	ILE	0	-0.043	0.008	25.196	0.615	0.615	0.000	0.000	0.000	0.000
258	A	264	ASN	0	-0.009	-0.011	26.881	-0.105	-0.105	0.000	0.000	0.000	0.000
259	A	265	GLU	-1	-0.850	-0.940	24.402	-12.934	-12.934	0.000	0.000	0.000	0.000
260	A	266	GLY	0	0.019	-0.011	27.937	0.150	0.150	0.000	0.000	0.000	0.000
261	A	267	SER	0	-0.060	-0.039	30.527	0.295	0.295	0.000	0.000	0.000	0.000
262	A	269	LEU	0	0.011	0.012	32.940	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)