FMO DATABASE

FMODB ID: 2J46R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3673198.161477
FMO2-HF: Nuclear repulsion	3571072.513164
FMO2-HF: Total energy	-102125.648314
FMO2-MP2: Total energy	-102426.071904

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.
-15.826	-7.6560000000001	1.808	-3.79	-6.189	-0.025

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 : 0.998 / q_NPA : 0.989

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	-0.003	0.023	3.205	2.696	4.555	-0.006	-0.790	-1.064	0.001
4	A	8	ALA	0	0.034	0.014	5.235	1.009	1.035	-0.001	-0.002	-0.023	0.000
5	A	9	ALA	0	-0.026	-0.008	8.862	-1.013	-1.013	0.000	0.000	0.000	0.000
6	A	10	THR	0	0.024	0.016	11.194	1.971	1.971	0.000	0.000	0.000	0.000
7	A	11	THR	0	0.086	0.013	13.335	-0.111	-0.111	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.026	0.006	16.385	0.263	0.263	0.000	0.000	0.000	0.000
9	A	13	GLN	0	0.068	0.040	10.166	0.809	0.809	0.000	0.000	0.000	0.000
10	A	14	ILE	0	-0.027	-0.001	14.922	0.146	0.146	0.000	0.000	0.000	0.000
11	A	15	GLN	0	-0.009	0.016	17.103	0.426	0.426	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.920	-0.962	17.253	-17.109	-17.109	0.000	0.000	0.000	0.000
13	A	17	PHE	0	0.000	-0.018	12.074	0.329	0.329	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.026	-0.031	18.341	0.523	0.523	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.888	0.956	21.588	13.138	13.138	0.000	0.000	0.000	0.000
16	A	20	TYR	0	-0.027	-0.031	19.849	0.986	0.986	0.000	0.000	0.000	0.000
17	A	21	ALA	0	0.015	0.035	21.739	0.209	0.209	0.000	0.000	0.000	0.000
18	A	22	GLY	0	0.051	0.023	23.425	0.467	0.467	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.024	-0.006	25.815	0.495	0.495	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.010	0.039	24.308	0.452	0.452	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.035	0.022	26.409	0.394	0.394	0.000	0.000	0.000	0.000
22	A	26	THR	0	-0.071	-0.056	29.051	0.492	0.492	0.000	0.000	0.000	0.000
23	A	27	ALA	0	0.010	0.008	29.974	0.370	0.370	0.000	0.000	0.000	0.000
24	A	28	TYR	0	0.000	-0.009	27.834	0.303	0.303	0.000	0.000	0.000	0.000
25	A	29	CYS	0	-0.108	-0.013	33.408	0.512	0.512	0.000	0.000	0.000	0.000
26	A	30	ARG	1	1.054	1.016	36.437	7.572	7.572	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.051	-0.023	39.247	0.016	0.016	0.000	0.000	0.000	0.000
28	A	32	VAL	0	0.035	0.035	34.369	0.090	0.090	0.000	0.000	0.000	0.000
29	A	33	VAL	0	0.004	0.029	34.394	0.126	0.126	0.000	0.000	0.000	0.000
30	A	34	PRO	0	-0.032	-0.038	37.696	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	35	GLY	0	-0.049	-0.035	40.328	0.163	0.163	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.008	-0.015	39.940	0.106	0.106	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.946	0.985	40.137	7.332	7.332	0.000	0.000	0.000	0.000
34	A	38	TRP	0	0.022	-0.009	31.645	-0.175	-0.175	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.955	-0.984	38.238	-7.658	-7.658	0.000	0.000	0.000	0.000
36	A	40	CYS	0	0.000	0.026	31.700	-0.236	-0.236	0.000	0.000	0.000	0.000
37	A	41	VAL	0	0.046	0.010	34.380	-0.099	-0.099	0.000	0.000	0.000	0.000
38	A	42	GLN	0	0.039	-0.009	29.693	-0.285	-0.285	0.000	0.000	0.000	0.000
39	A	44	GLN	0	0.007	0.006	33.457	-0.173	-0.173	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.935	0.990	28.268	10.656	10.656	0.000	0.000	0.000	0.000
41	A	46	TRP	0	-0.009	-0.001	25.291	-0.359	-0.359	0.000	0.000	0.000	0.000
42	A	47	VAL	0	-0.051	-0.020	29.771	-0.224	-0.224	0.000	0.000	0.000	0.000
43	A	48	PRO	0	0.062	0.041	31.964	0.210	0.210	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.845	-0.930	34.717	-9.030	-9.030	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.029	-0.002	35.032	0.040	0.040	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.884	0.953	35.674	8.646	8.646	0.000	0.000	0.000	0.000
47	A	52	ILE	0	0.017	0.001	36.112	-0.249	-0.249	0.000	0.000	0.000	0.000
48	A	53	ILE	0	-0.093	-0.038	35.606	0.202	0.202	0.000	0.000	0.000	0.000
49	A	54	THR	0	0.055	0.022	35.613	0.264	0.264	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.020	-0.024	36.129	-0.195	-0.195	0.000	0.000	0.000	0.000
51	A	56	PHE	0	0.006	0.020	31.363	0.156	0.156	0.000	0.000	0.000	0.000
52	A	57	THR	0	0.023	-0.007	35.934	-0.176	-0.176	0.000	0.000	0.000	0.000
53	A	58	SER	0	-0.014	0.012	35.931	0.272	0.272	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.000	-0.029	37.817	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.030	0.009	38.886	0.039	0.039	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.014	-0.014	34.120	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	62	ASP	-1	-0.886	-0.946	34.661	-8.991	-8.991	0.000	0.000	0.000	0.000
58	A	63	THR	0	0.004	0.024	30.903	-0.391	-0.391	0.000	0.000	0.000	0.000
59	A	64	ASN	0	-0.093	-0.070	32.548	0.530	0.530	0.000	0.000	0.000	0.000
60	A	65	GLY	0	0.044	0.008	31.683	-0.424	-0.424	0.000	0.000	0.000	0.000
61	A	66	TYR	0	-0.047	-0.060	30.834	0.330	0.330	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.021	0.030	31.442	-0.404	-0.404	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.007	0.012	30.952	0.317	0.317	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.865	0.932	31.857	8.388	8.388	0.000	0.000	0.000	0.000
65	A	70	SER	0	-0.003	-0.008	31.382	0.120	0.120	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.807	-0.913	32.605	-9.009	-9.009	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.867	0.951	33.381	8.781	8.781	0.000	0.000	0.000	0.000
68	A	73	GLN	0	0.011	-0.021	28.528	-0.436	-0.436	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.947	0.999	28.612	9.368	9.368	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.049	-0.028	26.127	-0.538	-0.538	0.000	0.000	0.000	0.000
71	A	76	ILE	0	0.003	0.009	28.433	0.477	0.477	0.000	0.000	0.000	0.000
72	A	77	TYR	0	0.002	-0.001	25.308	-0.589	-0.589	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.026	0.016	26.684	0.421	0.421	0.000	0.000	0.000	0.000
74	A	79	VAL	0	-0.033	-0.006	26.389	-0.578	-0.578	0.000	0.000	0.000	0.000
75	A	80	PHE	0	0.010	-0.008	26.077	0.445	0.445	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.873	0.933	27.657	9.082	9.082	0.000	0.000	0.000	0.000
77	A	82	GLY	0	0.013	0.022	29.214	0.200	0.200	0.000	0.000	0.000	0.000
78	A	83	THR	0	0.066	0.034	30.834	0.057	0.057	0.000	0.000	0.000	0.000
79	A	84	ASN	0	-0.017	-0.015	31.506	-0.199	-0.199	0.000	0.000	0.000	0.000
80	A	85	SER	0	-0.010	0.002	32.866	0.166	0.166	0.000	0.000	0.000	0.000
81	A	86	PHE	0	0.047	0.002	28.645	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.949	0.961	30.173	9.052	9.052	0.000	0.000	0.000	0.000
83	A	88	SER	0	0.055	0.042	32.121	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.005	0.028	29.854	0.008	0.008	0.000	0.000	0.000	0.000
85	A	90	ILE	0	-0.081	-0.051	26.174	-0.213	-0.213	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.053	-0.054	29.182	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.890	-0.914	32.145	-8.628	-8.628	0.000	0.000	0.000	0.000
88	A	93	ILE	0	-0.039	-0.006	26.822	-0.092	-0.092	0.000	0.000	0.000	0.000
89	A	94	VAL	0	0.031	0.006	30.777	0.171	0.171	0.000	0.000	0.000	0.000
90	A	95	PHE	0	-0.031	-0.028	26.457	-0.395	-0.395	0.000	0.000	0.000	0.000
91	A	96	ASN	0	0.059	0.022	28.189	-0.289	-0.289	0.000	0.000	0.000	0.000
92	A	97	PHE	0	-0.019	-0.021	22.750	-0.186	-0.186	0.000	0.000	0.000	0.000
93	A	98	SER	0	0.008	0.007	27.724	0.596	0.596	0.000	0.000	0.000	0.000
94	A	99	ASP	-1	-0.887	-0.941	27.349	-11.383	-11.383	0.000	0.000	0.000	0.000
95	A	100	TYR	0	-0.058	-0.033	22.481	0.326	0.326	0.000	0.000	0.000	0.000
96	A	101	LYS	1	1.005	0.974	26.269	9.480	9.480	0.000	0.000	0.000	0.000
97	A	102	PRO	0	-0.035	-0.003	24.991	0.138	0.138	0.000	0.000	0.000	0.000
98	A	103	VAL	0	0.034	0.033	20.775	-0.086	-0.086	0.000	0.000	0.000	0.000
99	A	104	LYS	1	1.005	1.007	24.142	12.270	12.270	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.015	-0.003	23.280	-0.500	-0.500	0.000	0.000	0.000	0.000
101	A	106	ALA	0	-0.037	-0.012	21.624	-0.403	-0.403	0.000	0.000	0.000	0.000
102	A	107	LYS	1	0.892	0.935	22.785	12.206	12.206	0.000	0.000	0.000	0.000
103	A	108	VAL	0	0.028	0.020	22.259	-0.711	-0.711	0.000	0.000	0.000	0.000
104	A	109	HIS	0	0.003	-0.008	24.067	0.487	0.487	0.000	0.000	0.000	0.000
105	A	110	ALA	0	0.020	0.013	25.941	0.081	0.081	0.000	0.000	0.000	0.000
106	A	111	GLY	0	0.000	0.003	29.540	0.259	0.259	0.000	0.000	0.000	0.000
107	A	112	PHE	0	-0.016	-0.023	23.505	0.159	0.159	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.065	0.035	27.135	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	114	SER	0	-0.005	0.004	28.808	0.283	0.283	0.000	0.000	0.000	0.000
110	A	115	SER	0	-0.035	-0.030	30.466	0.309	0.309	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.001	0.024	28.021	0.070	0.070	0.000	0.000	0.000	0.000
112	A	117	GLU	-1	-0.956	-0.994	30.411	-9.617	-9.617	0.000	0.000	0.000	0.000
113	A	118	GLN	0	-0.009	-0.003	33.184	0.183	0.183	0.000	0.000	0.000	0.000
114	A	119	VAL	0	0.034	0.025	31.788	0.186	0.186	0.000	0.000	0.000	0.000
115	A	120	VAL	0	-0.032	0.012	31.559	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	121	ASN	0	-0.035	-0.044	33.114	-0.148	-0.148	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.854	-0.913	35.828	-8.245	-8.245	0.000	0.000	0.000	0.000
118	A	123	TYR	0	-0.050	-0.053	28.385	-0.077	-0.077	0.000	0.000	0.000	0.000
119	A	124	PHE	0	-0.019	-0.004	28.910	0.023	0.023	0.000	0.000	0.000	0.000
120	A	125	PRO	0	0.060	0.006	33.176	-0.084	-0.084	0.000	0.000	0.000	0.000
121	A	126	VAL	0	0.051	0.030	35.291	0.058	0.058	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.022	-0.018	29.358	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.039	-0.025	32.491	0.173	0.173	0.000	0.000	0.000	0.000
124	A	129	GLU	-1	-0.927	-0.950	33.783	-8.149	-8.149	0.000	0.000	0.000	0.000
125	A	130	GLN	0	0.058	0.020	33.802	0.013	0.013	0.000	0.000	0.000	0.000
126	A	131	LEU	0	0.032	0.012	28.904	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	132	THR	0	-0.032	-0.006	33.013	-0.122	-0.122	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.034	0.000	36.330	0.167	0.167	0.000	0.000	0.000	0.000
129	A	134	HIS	1	0.804	0.896	34.069	9.023	9.023	0.000	0.000	0.000	0.000
130	A	135	PRO	0	0.074	0.032	32.528	-0.344	-0.344	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.051	-0.015	30.412	-0.323	-0.323	0.000	0.000	0.000	0.000
132	A	137	TYR	0	-0.113	-0.076	29.099	-0.195	-0.195	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.981	0.997	22.070	13.678	13.678	0.000	0.000	0.000	0.000
134	A	139	VAL	0	0.007	0.007	25.062	0.369	0.369	0.000	0.000	0.000	0.000
135	A	140	ILE	0	-0.032	-0.003	21.861	-0.651	-0.651	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.007	0.002	22.192	0.614	0.614	0.000	0.000	0.000	0.000
137	A	142	THR	0	-0.053	-0.054	21.543	-0.685	-0.685	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.068	0.029	22.561	0.686	0.686	0.000	0.000	0.000	0.000
139	A	144	HIS	0	0.057	0.041	22.422	-0.454	-0.454	0.000	0.000	0.000	0.000
140	A	145	SER	0	-0.034	-0.038	23.547	0.444	0.444	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.028	-0.002	23.833	-0.438	-0.438	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.033	0.023	25.832	0.010	0.010	0.000	0.000	0.000	0.000
143	A	148	GLY	0	-0.011	-0.013	21.677	-0.152	-0.152	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.004	0.005	21.252	-0.602	-0.602	0.000	0.000	0.000	0.000
145	A	150	GLN	0	-0.014	-0.020	22.875	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.031	0.026	21.868	0.031	0.031	0.000	0.000	0.000	0.000
147	A	152	LEU	0	-0.003	0.002	17.238	-0.164	-0.164	0.000	0.000	0.000	0.000
148	A	153	LEU	0	0.008	-0.009	20.532	-0.193	-0.193	0.000	0.000	0.000	0.000
149	A	154	ALA	0	0.010	0.019	23.378	0.266	0.266	0.000	0.000	0.000	0.000
150	A	155	GLY	0	-0.012	-0.013	21.622	0.215	0.215	0.000	0.000	0.000	0.000
151	A	156	MET	0	-0.014	-0.006	17.621	-0.225	-0.225	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.846	-0.915	21.910	-11.055	-11.055	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.015	-0.011	24.813	0.385	0.385	0.000	0.000	0.000	0.000
154	A	159	TYR	0	-0.030	-0.013	19.884	0.127	0.127	0.000	0.000	0.000	0.000
155	A	160	GLN	0	-0.017	-0.005	23.392	-0.381	-0.381	0.000	0.000	0.000	0.000
156	A	161	ARG	1	0.865	0.924	25.408	10.645	10.645	0.000	0.000	0.000	0.000
157	A	162	GLU	-1	-0.764	-0.852	27.535	-9.781	-9.781	0.000	0.000	0.000	0.000
158	A	163	PRO	0	0.007	0.000	27.224	-0.393	-0.393	0.000	0.000	0.000	0.000
159	A	164	ARG	1	0.787	0.874	27.126	9.577	9.577	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.054	-0.008	24.202	-0.124	-0.124	0.000	0.000	0.000	0.000
161	A	166	SER	0	0.048	0.024	21.436	-0.283	-0.283	0.000	0.000	0.000	0.000
162	A	167	PRO	0	0.060	0.012	16.372	0.289	0.289	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.921	0.982	18.375	12.868	12.868	0.000	0.000	0.000	0.000
164	A	169	ASN	0	-0.056	-0.060	20.957	-0.272	-0.272	0.000	0.000	0.000	0.000
165	A	170	LEU	0	0.036	0.051	20.866	0.660	0.660	0.000	0.000	0.000	0.000
166	A	171	SER	0	0.052	0.019	18.501	-1.139	-1.139	0.000	0.000	0.000	0.000
167	A	172	ILE	0	-0.022	0.002	17.313	0.948	0.948	0.000	0.000	0.000	0.000
168	A	173	PHE	0	0.016	0.001	16.871	-1.204	-1.204	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.052	-0.004	17.206	0.980	0.980	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.047	0.030	17.868	-0.856	-0.856	0.000	0.000	0.000	0.000
171	A	176	GLY	0	0.018	-0.006	19.196	0.712	0.712	0.000	0.000	0.000	0.000
172	A	177	GLY	0	-0.012	-0.005	19.360	0.534	0.534	0.000	0.000	0.000	0.000
173	A	178	PRO	0	0.002	0.008	18.965	-0.677	-0.677	0.000	0.000	0.000	0.000
174	A	179	ARG	1	0.783	0.889	14.872	17.570	17.570	0.000	0.000	0.000	0.000
175	A	180	VAL	0	0.042	0.011	19.006	0.850	0.850	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.039	0.017	19.229	0.795	0.795	0.000	0.000	0.000	0.000
177	A	182	ASN	0	0.050	0.047	19.016	-0.888	-0.888	0.000	0.000	0.000	0.000
178	A	183	PRO	0	0.020	-0.007	15.799	-0.502	-0.502	0.000	0.000	0.000	0.000
179	A	184	THR	0	-0.014	0.006	16.155	-1.019	-1.019	0.000	0.000	0.000	0.000
180	A	185	PHE	0	-0.009	0.004	17.975	-0.260	-0.260	0.000	0.000	0.000	0.000
181	A	186	ALA	0	0.006	-0.009	13.674	-0.322	-0.322	0.000	0.000	0.000	0.000
182	A	187	TYR	0	0.019	0.018	12.400	-1.008	-1.008	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.050	0.004	13.823	-0.561	-0.561	0.000	0.000	0.000	0.000
184	A	189	VAL	0	0.005	0.015	14.038	0.006	0.006	0.000	0.000	0.000	0.000
185	A	190	GLU	-1	-0.934	-0.960	8.268	-34.162	-34.162	0.000	0.000	0.000	0.000
186	A	191	SER	0	-0.087	-0.033	11.527	-0.332	-0.332	0.000	0.000	0.000	0.000
187	A	192	THR	0	-0.055	-0.051	13.759	0.595	0.595	0.000	0.000	0.000	0.000
188	A	193	GLY	0	0.045	0.028	12.832	0.717	0.717	0.000	0.000	0.000	0.000
189	A	194	ILE	0	-0.076	-0.037	13.923	0.137	0.137	0.000	0.000	0.000	0.000
190	A	195	PRO	0	-0.028	-0.017	13.193	-1.170	-1.170	0.000	0.000	0.000	0.000
191	A	196	PHE	0	0.022	0.019	12.795	1.672	1.672	0.000	0.000	0.000	0.000
192	A	197	GLN	0	0.033	0.014	11.047	-2.445	-2.445	0.000	0.000	0.000	0.000
193	A	198	ARG	1	0.886	0.972	10.735	25.716	25.716	0.000	0.000	0.000	0.000
194	A	199	THR	0	0.005	-0.002	13.366	-0.793	-0.793	0.000	0.000	0.000	0.000
195	A	200	VAL	0	-0.011	-0.016	13.897	0.945	0.945	0.000	0.000	0.000	0.000
196	A	201	HIS	0	-0.024	-0.029	16.037	-0.600	-0.600	0.000	0.000	0.000	0.000
197	A	202	LYS	1	0.924	0.964	17.854	13.276	13.276	0.000	0.000	0.000	0.000
198	A	203	ARG	1	0.893	0.943	17.809	12.791	12.791	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.758	-0.857	19.773	-13.352	-13.352	0.000	0.000	0.000	0.000
200	A	205	ILE	0	0.052	0.015	19.833	-0.591	-0.591	0.000	0.000	0.000	0.000
201	A	206	VAL	0	0.042	0.022	21.331	-0.275	-0.275	0.000	0.000	0.000	0.000
202	A	207	PRO	0	-0.044	0.001	16.679	-0.104	-0.104	0.000	0.000	0.000	0.000
203	A	208	HIS	1	0.856	0.934	15.067	16.217	16.217	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.013	0.011	19.015	0.315	0.315	0.000	0.000	0.000	0.000
205	A	210	PRO	0	0.047	0.022	21.494	-0.263	-0.263	0.000	0.000	0.000	0.000
206	A	211	PRO	0	-0.001	0.001	20.345	-0.768	-0.768	0.000	0.000	0.000	0.000
207	A	212	GLN	0	0.006	-0.009	13.542	0.426	0.426	0.000	0.000	0.000	0.000
208	A	213	SER	0	-0.059	-0.015	19.159	0.052	0.052	0.000	0.000	0.000	0.000
209	A	214	PHE	0	0.017	-0.006	22.315	0.337	0.337	0.000	0.000	0.000	0.000
210	A	215	GLY	0	0.028	0.032	20.915	0.324	0.324	0.000	0.000	0.000	0.000
211	A	216	PHE	0	-0.055	-0.037	19.723	-0.358	-0.358	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.025	-0.029	12.320	-0.283	-0.283	0.000	0.000	0.000	0.000
213	A	218	HIS	0	-0.056	-0.021	13.102	0.395	0.395	0.000	0.000	0.000	0.000
214	A	219	PRO	0	0.000	0.007	11.253	-1.703	-1.703	0.000	0.000	0.000	0.000
215	A	220	GLY	0	0.051	0.007	10.519	1.196	1.196	0.000	0.000	0.000	0.000
216	A	221	VAL	0	-0.030	-0.008	6.758	-1.428	-1.428	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.796	-0.882	8.224	-21.816	-21.816	0.000	0.000	0.000	0.000
218	A	223	SER	0	0.030	0.023	9.012	-1.989	-1.989	0.000	0.000	0.000	0.000
219	A	224	TRP	0	-0.037	-0.027	11.393	1.428	1.428	0.000	0.000	0.000	0.000
220	A	225	ILE	0	0.009	0.020	13.327	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	226	LYS	1	0.946	0.966	11.777	20.172	20.172	0.000	0.000	0.000	0.000
222	A	227	SER	0	-0.079	-0.052	16.352	0.663	0.663	0.000	0.000	0.000	0.000
223	A	228	GLY	0	0.015	-0.007	19.459	-0.063	-0.063	0.000	0.000	0.000	0.000
224	A	229	THR	0	0.017	0.016	20.638	-0.208	-0.208	0.000	0.000	0.000	0.000
225	A	230	SER	0	0.074	0.044	17.887	-0.233	-0.233	0.000	0.000	0.000	0.000
226	A	231	ASN	0	-0.042	-0.013	15.000	-1.396	-1.396	0.000	0.000	0.000	0.000
227	A	232	VAL	0	0.025	0.002	12.314	0.085	0.085	0.000	0.000	0.000	0.000
228	A	233	GLN	0	-0.013	-0.015	8.003	0.626	0.626	0.000	0.000	0.000	0.000
229	A	234	ILE	0	0.015	-0.008	6.474	0.795	0.795	0.000	0.000	0.000	0.000
230	A	235	CYS	0	-0.122	-0.002	4.747	-1.975	-1.922	-0.002	-0.030	-0.021	0.000
231	A	236	THR	0	-0.027	-0.026	2.363	-9.110	-6.064	1.334	-1.823	-2.557	-0.015
232	A	237	SER	0	-0.008	0.004	2.822	-16.407	-13.542	0.429	-1.233	-2.061	-0.011
233	A	238	GLU	-1	-0.916	-0.947	3.302	-36.405	-36.380	0.056	0.111	-0.193	0.000
234	A	239	ILE	0	0.036	0.013	6.572	5.604	5.604	0.000	0.000	0.000	0.000
235	A	240	GLU	-1	-0.834	-0.897	7.180	-24.929	-24.929	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.041	0.018	4.033	1.795	1.912	-0.001	-0.012	-0.103	0.000
237	A	242	LYS	1	0.985	0.990	7.424	27.140	27.140	0.000	0.000	0.000	0.000
238	A	243	ASP	-1	-0.875	-0.960	4.435	-34.974	-34.795	-0.001	-0.011	-0.167	0.000
239	A	245	SER	0	-0.009	-0.033	9.787	1.880	1.880	0.000	0.000	0.000	0.000
240	A	246	ASN	0	-0.100	-0.076	10.974	2.956	2.956	0.000	0.000	0.000	0.000
241	A	247	SER	0	-0.034	-0.010	11.830	1.285	1.285	0.000	0.000	0.000	0.000
242	A	248	ILE	0	-0.060	-0.013	13.850	1.106	1.106	0.000	0.000	0.000	0.000
243	A	249	VAL	0	0.012	0.018	17.023	0.936	0.936	0.000	0.000	0.000	0.000
244	A	250	PRO	0	0.011	-0.009	19.041	-0.126	-0.126	0.000	0.000	0.000	0.000
245	A	251	PHE	0	-0.027	-0.004	20.128	0.504	0.504	0.000	0.000	0.000	0.000
246	A	252	THR	0	0.020	0.004	20.524	-0.664	-0.664	0.000	0.000	0.000	0.000
247	A	253	SER	0	0.033	0.011	22.787	0.727	0.727	0.000	0.000	0.000	0.000
248	A	254	ILE	0	0.033	0.004	24.438	-0.320	-0.320	0.000	0.000	0.000	0.000
249	A	255	LEU	0	0.008	-0.007	26.770	0.021	0.021	0.000	0.000	0.000	0.000
250	A	256	ASP	-1	-0.849	-0.917	22.351	-12.540	-12.540	0.000	0.000	0.000	0.000
251	A	257	HIS	0	-0.014	0.009	23.156	-0.053	-0.053	0.000	0.000	0.000	0.000
252	A	258	LEU	0	-0.003	-0.007	24.563	-0.024	-0.024	0.000	0.000	0.000	0.000
253	A	259	SER	0	-0.020	0.010	25.593	0.525	0.525	0.000	0.000	0.000	0.000
254	A	260	TYR	0	-0.035	-0.030	18.711	-0.938	-0.938	0.000	0.000	0.000	0.000
255	A	261	PHE	0	-0.013	-0.027	17.485	0.079	0.079	0.000	0.000	0.000	0.000
256	A	262	ASP	-1	-0.912	-0.953	22.881	-11.145	-11.145	0.000	0.000	0.000	0.000
257	A	263	ILE	0	-0.028	0.010	25.058	0.545	0.545	0.000	0.000	0.000	0.000
258	A	264	ASN	0	0.017	-0.007	27.499	-0.090	-0.090	0.000	0.000	0.000	0.000
259	A	265	GLU	-1	-0.865	-0.930	25.064	-12.089	-12.089	0.000	0.000	0.000	0.000
260	A	266	GLY	0	0.032	-0.007	28.508	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	267	SER	0	-0.082	-0.051	31.280	0.217	0.217	0.000	0.000	0.000	0.000
262	A	269	LEU	0	0.022	0.016	33.485	0.072	0.072	0.000	0.000	0.000	0.000

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