FMO DATABASE

FMODB ID: K3733

Calculation Name: 3LYC-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LYC

Chain ID: A

ChEMBL ID:

UniProt ID: A6LGH6

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	241
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2783292.508633
FMO2-HF: Nuclear repulsion	2691278.666526
FMO2-HF: Total energy	-92013.842106
FMO2-MP2: Total energy	-92279.692884

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:0:GLY )

Summations of interaction energy for fragment #1(A:0:GLY )

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.
-7.182	-4.025	3.746	-2.932	-3.97	0.006

Interaction energy analysis for fragmet #1(A:0:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.030

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	28	ASP	-1	-0.875	-0.952	3.828	-3.565	-2.536	-0.002	-0.432	-0.595	0.000
4	A	29	GLY	0	0.011	0.012	6.349	0.566	0.566	0.000	0.000	0.000	0.000
5	A	30	ASN	0	-0.058	-0.026	8.163	0.481	0.481	0.000	0.000	0.000	0.000
6	A	31	ILE	0	-0.038	-0.012	9.689	0.071	0.071	0.000	0.000	0.000	0.000
7	A	32	THR	0	-0.044	-0.013	12.331	0.036	0.036	0.000	0.000	0.000	0.000
8	A	33	THR	0	-0.007	-0.024	15.123	0.056	0.056	0.000	0.000	0.000	0.000
9	A	34	GLU	-1	-0.903	-0.946	16.420	-0.149	-0.149	0.000	0.000	0.000	0.000
10	A	35	ASN	0	0.008	0.007	19.001	0.039	0.039	0.000	0.000	0.000	0.000
11	A	36	ILE	0	-0.018	-0.017	18.330	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	37	PRO	0	-0.001	-0.009	22.192	0.010	0.010	0.000	0.000	0.000	0.000
13	A	38	VAL	0	-0.017	0.002	23.815	0.011	0.011	0.000	0.000	0.000	0.000
14	A	39	SER	0	-0.002	-0.004	26.598	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	40	GLU	-1	-0.918	-0.968	29.078	0.070	0.070	0.000	0.000	0.000	0.000
16	A	41	TYR	0	-0.050	-0.041	26.073	0.011	0.011	0.000	0.000	0.000	0.000
17	A	42	ASP	-1	-0.818	-0.901	29.735	0.102	0.102	0.000	0.000	0.000	0.000
18	A	43	CYS	0	-0.070	-0.025	27.420	0.005	0.005	0.000	0.000	0.000	0.000
19	A	44	LEU	0	0.019	0.016	21.572	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	45	GLU	-1	-0.937	-0.971	21.797	0.230	0.230	0.000	0.000	0.000	0.000
21	A	46	LEU	0	-0.001	-0.005	16.953	0.008	0.008	0.000	0.000	0.000	0.000
22	A	47	GLU	-1	-0.866	-0.928	13.802	0.595	0.595	0.000	0.000	0.000	0.000
23	A	48	GLY	0	0.062	0.029	11.334	0.033	0.033	0.000	0.000	0.000	0.000
24	A	49	GLY	0	-0.025	-0.012	10.146	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	50	GLY	0	-0.013	-0.011	10.040	0.161	0.161	0.000	0.000	0.000	0.000
26	A	51	MET	0	-0.038	0.014	11.380	-0.094	-0.094	0.000	0.000	0.000	0.000
27	A	52	VAL	0	0.001	0.003	13.925	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	53	VAL	0	0.008	-0.001	16.963	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	54	ASN	0	0.001	0.001	19.783	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	55	TYR	0	0.021	-0.024	22.955	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	56	THR	0	-0.035	-0.013	25.665	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	57	GLN	0	0.057	0.032	29.288	0.004	0.004	0.000	0.000	0.000	0.000
33	A	58	SER	0	-0.040	-0.037	32.182	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	59	ASP	-1	-0.870	-0.934	34.514	0.041	0.041	0.000	0.000	0.000	0.000
35	A	60	ALA	0	-0.043	-0.036	33.558	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	61	PRO	0	-0.065	-0.042	32.516	0.005	0.005	0.000	0.000	0.000	0.000
37	A	62	GLU	-1	-0.828	-0.908	28.526	0.064	0.064	0.000	0.000	0.000	0.000
38	A	63	GLY	0	0.000	0.013	26.885	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	64	LEU	0	-0.040	-0.028	19.874	0.020	0.020	0.000	0.000	0.000	0.000
40	A	65	GLU	-1	-0.945	-0.969	20.139	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	66	ILE	0	-0.024	-0.006	14.221	0.039	0.039	0.000	0.000	0.000	0.000
42	A	67	LYS	1	0.946	0.984	14.838	0.058	0.058	0.000	0.000	0.000	0.000
43	A	68	THR	0	-0.024	-0.051	9.731	0.107	0.107	0.000	0.000	0.000	0.000
44	A	69	ASP	-1	-0.748	-0.862	6.819	-0.984	-0.984	0.000	0.000	0.000	0.000
45	A	70	ARG	1	0.921	0.966	8.966	0.512	0.512	0.000	0.000	0.000	0.000
46	A	71	ASN	0	0.017	-0.009	4.191	1.079	1.245	0.000	-0.114	-0.052	0.000
47	A	72	ILE	0	-0.056	-0.015	4.512	0.290	0.388	0.000	-0.019	-0.079	0.000
48	A	73	PHE	0	0.047	0.030	7.376	0.212	0.212	0.000	0.000	0.000	0.000
49	A	74	GLU	-1	-0.905	-0.953	10.838	-0.316	-0.316	0.000	0.000	0.000	0.000
50	A	75	LYS	1	0.834	0.923	6.534	0.176	0.176	0.000	0.000	0.000	0.000
51	A	76	TYR	0	-0.064	-0.057	9.044	0.212	0.212	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.924	-0.942	12.852	0.135	0.135	0.000	0.000	0.000	0.000
53	A	78	PHE	0	0.038	-0.005	13.990	0.041	0.041	0.000	0.000	0.000	0.000
54	A	79	ASN	0	0.014	0.014	19.204	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	80	VAL	0	0.032	0.023	22.498	0.018	0.018	0.000	0.000	0.000	0.000
56	A	81	GLU	-1	-0.976	-0.997	25.780	0.132	0.132	0.000	0.000	0.000	0.000
57	A	82	ASN	0	-0.045	-0.035	27.642	0.000	0.000	0.000	0.000	0.000	0.000
58	A	83	HIS	0	0.053	0.032	30.123	0.008	0.008	0.000	0.000	0.000	0.000
59	A	84	LYS	1	0.948	0.978	26.152	-0.136	-0.136	0.000	0.000	0.000	0.000
60	A	85	LEU	0	0.027	0.030	21.628	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	86	LYS	1	0.848	0.929	20.591	-0.170	-0.170	0.000	0.000	0.000	0.000
62	A	87	ILE	0	0.008	0.013	15.288	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	88	ARG	1	0.858	0.904	14.552	-0.215	-0.215	0.000	0.000	0.000	0.000
64	A	89	PRO	0	0.010	0.015	10.948	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	90	LYS	1	0.914	0.963	12.877	-0.110	-0.110	0.000	0.000	0.000	0.000
66	A	91	LYS	1	0.958	0.965	14.343	-0.155	-0.155	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.882	-0.943	14.549	0.207	0.207	0.000	0.000	0.000	0.000
68	A	93	PHE	0	-0.035	-0.028	10.096	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	94	ARG	1	0.938	0.967	11.032	-0.278	-0.278	0.000	0.000	0.000	0.000
70	A	95	LYS	1	0.856	0.946	8.921	-0.745	-0.745	0.000	0.000	0.000	0.000
71	A	96	HIS	0	0.121	0.049	9.515	0.073	0.073	0.000	0.000	0.000	0.000
72	A	97	THR	0	0.028	0.073	7.774	0.057	0.057	0.000	0.000	0.000	0.000
73	A	98	ASN	0	-0.109	-0.095	6.065	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	99	PHE	0	0.006	0.000	2.496	0.507	1.023	0.570	-0.515	-0.570	-0.001
75	A	100	ARG	1	0.898	0.932	2.186	-9.162	-8.167	2.476	-1.462	-2.009	0.009
76	A	101	PRO	0	0.020	0.002	3.215	1.973	2.326	0.702	-0.390	-0.665	-0.002
77	A	102	THR	0	-0.051	-0.015	5.862	0.034	0.034	0.000	0.000	0.000	0.000
78	A	103	GLU	-1	-0.906	-0.965	7.017	-0.102	-0.102	0.000	0.000	0.000	0.000
79	A	104	PHE	0	0.004	0.010	9.336	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	105	MET	0	-0.020	0.015	12.126	0.033	0.033	0.000	0.000	0.000	0.000
81	A	106	VAL	0	-0.010	-0.012	15.853	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	107	THR	0	0.024	0.020	18.129	0.013	0.013	0.000	0.000	0.000	0.000
83	A	108	ALA	0	-0.005	-0.002	21.680	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	109	ASN	0	-0.009	0.000	24.167	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	110	SER	0	0.041	0.033	27.885	0.001	0.001	0.000	0.000	0.000	0.000
86	A	111	ARG	1	0.925	0.981	30.507	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	112	ASN	0	-0.015	-0.008	33.013	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.021	-0.005	27.405	0.006	0.006	0.000	0.000	0.000	0.000
89	A	114	LYS	1	0.967	0.991	31.450	-0.111	-0.111	0.000	0.000	0.000	0.000
90	A	115	LYS	1	0.951	0.977	26.567	-0.184	-0.184	0.000	0.000	0.000	0.000
91	A	116	LEU	0	-0.004	0.009	22.715	0.001	0.001	0.000	0.000	0.000	0.000
92	A	117	ALA	0	-0.015	0.006	23.518	0.000	0.000	0.000	0.000	0.000	0.000
93	A	118	ALA	0	0.013	0.015	18.955	0.013	0.013	0.000	0.000	0.000	0.000
94	A	119	ALA	0	0.013	0.011	17.745	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	120	GLY	0	-0.017	-0.009	14.516	0.076	0.076	0.000	0.000	0.000	0.000
96	A	121	SER	0	-0.079	-0.039	12.931	0.011	0.011	0.000	0.000	0.000	0.000
97	A	122	THR	0	-0.017	-0.010	14.249	0.051	0.051	0.000	0.000	0.000	0.000
98	A	123	HIS	0	0.038	0.026	16.832	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	124	VAL	0	0.009	0.006	19.200	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	125	ASN	0	-0.007	-0.001	21.774	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	126	ILE	0	0.014	0.012	24.487	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	127	ASN	0	-0.030	-0.031	24.954	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	128	SER	0	0.010	0.000	29.090	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	129	PRO	0	-0.028	-0.007	32.558	0.006	0.006	0.000	0.000	0.000	0.000
105	A	130	LEU	0	-0.015	0.005	31.026	0.001	0.001	0.000	0.000	0.000	0.000
106	A	131	GLN	0	-0.037	-0.017	34.653	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	132	ALA	0	0.035	0.007	35.407	0.001	0.001	0.000	0.000	0.000	0.000
108	A	133	GLU	-1	-0.885	-0.916	37.465	0.068	0.068	0.000	0.000	0.000	0.000
109	A	134	GLU	-1	-0.925	-0.964	36.389	0.103	0.103	0.000	0.000	0.000	0.000
110	A	135	PHE	0	-0.023	-0.022	28.932	0.004	0.004	0.000	0.000	0.000	0.000
111	A	136	GLU	-1	-0.905	-0.958	29.366	0.171	0.171	0.000	0.000	0.000	0.000
112	A	137	ALA	0	-0.006	-0.013	27.866	0.007	0.007	0.000	0.000	0.000	0.000
113	A	138	GLY	0	0.015	0.008	25.975	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	139	LEU	0	-0.024	-0.007	20.764	0.018	0.018	0.000	0.000	0.000	0.000
115	A	140	ALA	0	0.014	0.004	20.619	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	141	GLY	0	-0.038	-0.018	18.421	0.054	0.054	0.000	0.000	0.000	0.000
117	A	142	SER	0	-0.019	-0.023	17.000	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	143	GLY	0	0.035	0.004	18.248	0.049	0.049	0.000	0.000	0.000	0.000
119	A	144	ILE	0	-0.020	-0.004	19.717	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	145	ILE	0	0.028	0.027	22.227	0.014	0.014	0.000	0.000	0.000	0.000
121	A	146	GLN	0	-0.026	-0.020	24.949	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	147	PHE	0	-0.021	-0.011	27.523	0.001	0.001	0.000	0.000	0.000	0.000
123	A	148	HIS	0	-0.045	-0.041	25.771	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	149	ASP	-1	-0.887	-0.927	31.084	0.059	0.059	0.000	0.000	0.000	0.000
125	A	150	THR	0	-0.094	-0.064	34.395	0.004	0.004	0.000	0.000	0.000	0.000
126	A	151	ALA	0	-0.009	0.009	34.440	0.002	0.002	0.000	0.000	0.000	0.000
127	A	152	SER	0	-0.051	-0.025	36.370	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	153	PHE	0	0.021	-0.019	33.890	0.003	0.003	0.000	0.000	0.000	0.000
129	A	154	THR	0	-0.043	-0.013	39.571	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	155	ASN	0	0.031	0.006	39.545	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	156	LEU	0	-0.025	-0.006	32.902	0.004	0.004	0.000	0.000	0.000	0.000
132	A	157	LYS	1	0.853	0.939	31.328	-0.157	-0.157	0.000	0.000	0.000	0.000
133	A	158	ILE	0	-0.035	-0.029	29.636	0.008	0.008	0.000	0.000	0.000	0.000
134	A	159	GLU	-1	-0.853	-0.909	28.575	0.176	0.176	0.000	0.000	0.000	0.000
135	A	160	ILE	0	-0.033	0.000	25.388	0.020	0.020	0.000	0.000	0.000	0.000
136	A	161	ALA	0	0.003	0.006	24.690	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	162	GLY	0	-0.025	-0.021	22.590	0.039	0.039	0.000	0.000	0.000	0.000
138	A	163	SER	0	-0.083	-0.054	21.323	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.036	0.001	22.148	0.030	0.030	0.000	0.000	0.000	0.000
140	A	165	ASP	-1	-0.868	-0.938	23.942	0.199	0.199	0.000	0.000	0.000	0.000
141	A	166	PHE	0	0.006	-0.010	25.800	0.011	0.011	0.000	0.000	0.000	0.000
142	A	167	VAL	0	-0.025	-0.013	28.184	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	168	GLY	0	0.072	0.032	30.197	0.003	0.003	0.000	0.000	0.000	0.000
144	A	169	HIS	0	0.011	0.002	32.270	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.928	0.975	35.666	-0.073	-0.073	0.000	0.000	0.000	0.000
146	A	171	VAL	0	0.053	0.023	35.314	0.001	0.001	0.000	0.000	0.000	0.000
147	A	172	TYR	0	-0.039	-0.022	37.981	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	173	CYS	0	-0.056	-0.016	39.803	0.003	0.003	0.000	0.000	0.000	0.000
149	A	174	GLU	-1	-0.883	-0.944	41.832	0.062	0.062	0.000	0.000	0.000	0.000
150	A	175	GLU	-1	-0.953	-0.959	42.220	0.079	0.079	0.000	0.000	0.000	0.000
151	A	176	LEU	0	0.002	-0.005	36.432	0.005	0.005	0.000	0.000	0.000	0.000
152	A	177	ASN	0	-0.007	-0.003	36.646	0.003	0.003	0.000	0.000	0.000	0.000
153	A	178	GLY	0	0.022	-0.001	33.906	0.008	0.008	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.933	-0.956	32.389	0.154	0.154	0.000	0.000	0.000	0.000
155	A	180	MET	0	-0.015	-0.015	30.261	0.014	0.014	0.000	0.000	0.000	0.000
156	A	181	ALA	0	0.026	0.009	28.591	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	182	GLY	0	-0.030	-0.015	26.817	0.023	0.023	0.000	0.000	0.000	0.000
158	A	183	SER	0	-0.066	-0.033	25.780	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	184	ASN	0	0.059	0.023	26.279	0.032	0.032	0.000	0.000	0.000	0.000
160	A	185	THR	0	-0.018	-0.007	28.255	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	186	ILE	0	0.034	0.020	29.392	0.010	0.010	0.000	0.000	0.000	0.000
162	A	187	VAL	0	-0.069	-0.037	31.265	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	188	LEU	0	0.009	-0.015	33.437	0.004	0.004	0.000	0.000	0.000	0.000
164	A	189	GLY	0	0.019	0.012	36.216	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	190	GLY	0	-0.004	0.005	38.608	0.003	0.003	0.000	0.000	0.000	0.000
166	A	191	THR	0	-0.077	-0.041	41.330	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	192	VAL	0	0.034	0.003	40.410	0.002	0.002	0.000	0.000	0.000	0.000
168	A	193	GLY	0	0.080	0.058	43.550	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	194	ILE	0	0.004	-0.003	44.543	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	195	ALA	0	0.008	0.001	40.745	0.004	0.004	0.000	0.000	0.000	0.000
171	A	196	GLU	-1	-0.931	-0.966	40.331	0.091	0.091	0.000	0.000	0.000	0.000
172	A	197	PHE	0	-0.006	-0.017	35.888	0.007	0.007	0.000	0.000	0.000	0.000
173	A	198	SER	0	0.005	0.000	36.215	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	199	ILE	0	-0.018	0.014	33.609	0.009	0.009	0.000	0.000	0.000	0.000
175	A	200	ALA	0	-0.001	0.002	32.647	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	201	GLY	0	-0.022	-0.010	31.327	0.015	0.015	0.000	0.000	0.000	0.000
177	A	202	SER	0	-0.037	-0.032	30.445	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	203	GLY	0	0.038	0.005	30.989	0.012	0.012	0.000	0.000	0.000	0.000
179	A	204	THR	0	-0.040	-0.018	32.515	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	205	VAL	0	0.023	0.008	33.421	0.007	0.007	0.000	0.000	0.000	0.000
181	A	206	ARG	1	0.944	0.978	31.155	-0.131	-0.131	0.000	0.000	0.000	0.000
182	A	207	ALA	0	0.062	0.020	36.683	0.002	0.002	0.000	0.000	0.000	0.000
183	A	208	PHE	0	-0.022	-0.016	39.294	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	209	ASP	-1	-0.904	-0.945	39.898	0.069	0.069	0.000	0.000	0.000	0.000
185	A	210	CYS	0	-0.074	-0.030	39.853	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	211	THR	0	-0.043	-0.019	41.938	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	212	MET	0	-0.001	0.003	40.279	0.001	0.001	0.000	0.000	0.000	0.000
188	A	213	ASP	-1	-0.867	-0.914	45.715	0.056	0.056	0.000	0.000	0.000	0.000
189	A	214	GLU	-1	-0.987	-1.001	47.357	0.062	0.062	0.000	0.000	0.000	0.000
190	A	215	LEU	0	0.002	0.005	42.123	0.004	0.004	0.000	0.000	0.000	0.000
191	A	216	GLU	-1	-0.887	-0.953	43.748	0.083	0.083	0.000	0.000	0.000	0.000
192	A	217	CYS	0	-0.024	-0.009	40.951	0.004	0.004	0.000	0.000	0.000	0.000
193	A	218	LYS	1	0.875	0.948	40.394	-0.099	-0.099	0.000	0.000	0.000	0.000
194	A	219	ILE	0	0.014	0.014	37.822	0.006	0.006	0.000	0.000	0.000	0.000
195	A	220	ALA	0	-0.012	-0.004	37.102	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	221	GLY	0	0.016	0.010	35.807	0.010	0.010	0.000	0.000	0.000	0.000
197	A	222	SER	0	-0.048	-0.037	34.968	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	223	GLY	0	0.030	0.010	35.391	0.009	0.009	0.000	0.000	0.000	0.000
199	A	224	ASP	-1	-0.936	-0.962	36.727	0.092	0.092	0.000	0.000	0.000	0.000
200	A	225	ILE	0	0.064	0.016	37.406	0.005	0.005	0.000	0.000	0.000	0.000
201	A	226	GLU	-1	-0.860	-0.912	39.442	0.082	0.082	0.000	0.000	0.000	0.000
202	A	227	ALA	0	0.020	-0.002	40.467	0.004	0.004	0.000	0.000	0.000	0.000
203	A	228	PHE	0	0.014	0.017	43.013	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	229	VAL	0	-0.015	-0.012	45.956	0.002	0.002	0.000	0.000	0.000	0.000
205	A	230	VAL	0	-0.015	-0.012	48.151	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	231	ASN	0	-0.015	-0.008	51.053	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	232	LYS	1	0.912	0.955	50.638	-0.065	-0.065	0.000	0.000	0.000	0.000
208	A	233	ILE	0	0.035	0.030	47.016	0.003	0.003	0.000	0.000	0.000	0.000
209	A	234	LYS	1	0.891	0.947	47.476	-0.072	-0.072	0.000	0.000	0.000	0.000
210	A	235	ALA	0	0.043	0.016	45.017	0.004	0.004	0.000	0.000	0.000	0.000
211	A	236	GLU	-1	-1.016	-1.004	44.581	0.077	0.077	0.000	0.000	0.000	0.000
212	A	237	ILE	0	0.003	0.015	42.106	0.004	0.004	0.000	0.000	0.000	0.000
213	A	238	ALA	0	-0.008	0.000	41.655	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	239	GLY	0	0.014	0.005	40.443	0.007	0.007	0.000	0.000	0.000	0.000
215	A	240	SER	0	-0.044	-0.033	39.647	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	241	GLY	0	0.032	0.010	39.916	0.006	0.006	0.000	0.000	0.000	0.000
217	A	242	SER	0	-0.059	-0.024	41.160	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	243	VAL	0	0.036	0.017	41.739	0.004	0.004	0.000	0.000	0.000	0.000
219	A	244	LYS	1	0.819	0.898	39.950	-0.093	-0.093	0.000	0.000	0.000	0.000
220	A	245	TYR	0	0.016	0.002	44.340	0.002	0.002	0.000	0.000	0.000	0.000
221	A	246	LYS	1	0.950	0.985	45.148	-0.065	-0.065	0.000	0.000	0.000	0.000
222	A	247	GLY	0	0.083	0.041	48.757	0.002	0.002	0.000	0.000	0.000	0.000
223	A	248	ASP	-1	-0.942	-0.985	51.523	0.046	0.046	0.000	0.000	0.000	0.000
224	A	249	PRO	0	0.020	0.044	50.866	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	250	GLN	0	-0.078	-0.057	53.654	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	251	ASP	-1	-0.884	-0.942	54.438	0.055	0.055	0.000	0.000	0.000	0.000
227	A	252	ILE	0	0.044	0.028	51.064	0.003	0.003	0.000	0.000	0.000	0.000
228	A	253	GLN	0	-0.109	-0.052	51.660	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	254	LYS	1	0.902	0.937	48.831	-0.063	-0.063	0.000	0.000	0.000	0.000
230	A	255	LYS	1	0.899	0.957	48.738	-0.072	-0.072	0.000	0.000	0.000	0.000
231	A	256	VAL	0	0.010	0.000	46.443	0.003	0.003	0.000	0.000	0.000	0.000
232	A	257	MET	0	-0.042	-0.001	43.845	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	258	GLY	0	0.058	0.010	45.052	0.005	0.005	0.000	0.000	0.000	0.000
234	A	259	SER	0	-0.061	-0.032	44.641	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	260	GLY	0	0.082	0.032	44.432	0.005	0.005	0.000	0.000	0.000	0.000
236	A	261	LYS	1	0.868	0.940	45.913	-0.065	-0.065	0.000	0.000	0.000	0.000
237	A	262	ILE	0	0.053	0.034	46.405	0.003	0.003	0.000	0.000	0.000	0.000
238	A	263	GLU	-1	-1.023	-1.014	47.111	0.062	0.062	0.000	0.000	0.000	0.000
239	A	264	LYS	1	0.930	0.979	48.451	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	265	VAL	0	-0.076	-0.036	45.901	0.000	0.000	0.000	0.000	0.000	0.000
241	A	266	GLU	-2	-1.883	-1.941	48.918	0.099	0.099	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY )