FMO DATABASE

FMODB ID: 3QR9L

Calculation Name: 1XQB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XQB

Chain ID: A

ChEMBL ID:

UniProt ID: P44740

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1973282.802588
FMO2-HF: Nuclear repulsion	1897849.342085
FMO2-HF: Total energy	-75433.460502
FMO2-MP2: Total energy	-75653.193575

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:1:MET)

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

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.
-11.035	-6.707	1.939	-2.941	-3.328	-0.012

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.008

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	3	ASP	-1	-0.894	-0.951	2.642	-11.722	-7.889	1.922	-2.860	-2.896	-0.012
4	A	4	LEU	0	-0.010	-0.004	3.489	-0.374	0.121	0.017	-0.081	-0.432	0.000
5	A	5	THR	0	-0.049	-0.034	5.441	0.435	0.435	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.002	0.005	7.511	0.117	0.117	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.025	0.008	10.754	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.033	-0.024	14.344	0.044	0.044	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.008	0.015	15.345	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.004	-0.002	18.017	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.024	0.006	20.143	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.027	-0.005	22.795	0.024	0.024	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.015	-0.007	24.867	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.004	-0.036	27.013	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.032	-0.005	29.968	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.034	-0.039	28.545	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.877	0.941	29.765	0.046	0.046	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.837	-0.892	29.576	-0.069	-0.069	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.972	0.959	23.677	0.047	0.047	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.025	0.000	28.594	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.022	-0.034	32.136	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.007	0.019	27.368	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.024	-0.001	30.721	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.845	0.895	30.145	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.014	0.000	30.243	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.061	0.024	28.473	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.023	0.008	29.272	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.004	0.017	32.447	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.053	-0.029	34.553	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.761	-0.853	34.976	0.043	0.043	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.746	-0.878	36.217	0.027	0.027	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.031	-0.012	33.418	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.064	-0.035	31.563	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.043	0.026	28.464	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.034	-0.016	28.916	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	0.001	22.565	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.843	-0.910	25.056	-0.051	-0.051	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.023	-0.015	21.232	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.002	0.005	20.448	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.009	0.004	22.884	0.011	0.011	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.071	-0.035	20.447	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.056	0.015	17.056	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.025	-0.009	21.793	0.017	0.017	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.007	-0.014	24.683	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.053	-0.006	25.906	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.845	-0.905	25.542	0.065	0.065	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.036	-0.001	21.723	0.022	0.022	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.001	-0.006	22.712	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.823	0.908	25.423	-0.083	-0.083	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.032	0.017	26.927	0.016	0.016	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.023	-0.020	22.519	0.014	0.014	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.826	-0.921	26.602	0.124	0.124	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.104	-0.037	28.828	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.037	-0.017	25.234	0.016	0.016	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.032	0.008	28.304	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.070	-0.030	25.927	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.042	0.022	22.537	0.017	0.017	0.000	0.000	0.000	0.000
58	A	58	TRP	0	-0.094	-0.054	17.810	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.006	0.001	18.454	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.006	-0.004	11.801	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.005	0.002	15.251	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.022	0.020	15.109	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.092	-0.024	15.256	0.019	0.019	0.000	0.000	0.000	0.000
64	A	86	VAL	0	0.058	0.028	24.096	0.004	0.004	0.000	0.000	0.000	0.000
65	A	87	GLY	0	0.010	-0.001	20.952	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	88	VAL	0	0.045	0.017	16.125	0.025	0.025	0.000	0.000	0.000	0.000
67	A	89	PHE	0	-0.002	-0.010	11.998	0.014	0.014	0.000	0.000	0.000	0.000
68	A	90	ALA	0	-0.009	0.017	17.034	0.049	0.049	0.000	0.000	0.000	0.000
69	A	91	SER	0	-0.013	-0.006	19.761	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	92	ARG	1	0.929	0.950	19.042	-0.168	-0.168	0.000	0.000	0.000	0.000
71	A	93	ALA	0	-0.018	0.011	20.255	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	94	THR	0	0.062	0.001	18.530	0.026	0.026	0.000	0.000	0.000	0.000
73	A	95	HIS	0	-0.007	0.015	17.329	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	96	ARG	1	0.844	0.890	13.346	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	97	PRO	0	-0.002	-0.007	10.323	-0.038	-0.038	0.000	0.000	0.000	0.000
76	A	98	ASN	0	0.070	0.038	6.584	-0.248	-0.248	0.000	0.000	0.000	0.000
77	A	99	PRO	0	-0.023	0.012	10.507	0.161	0.161	0.000	0.000	0.000	0.000
78	A	100	LEU	0	0.030	0.014	8.295	0.013	0.013	0.000	0.000	0.000	0.000
79	A	101	GLY	0	-0.008	-0.004	12.607	0.076	0.076	0.000	0.000	0.000	0.000
80	A	102	MET	0	0.008	-0.006	13.632	0.020	0.020	0.000	0.000	0.000	0.000
81	A	103	SER	0	-0.054	-0.052	16.843	0.010	0.010	0.000	0.000	0.000	0.000
82	A	104	LYS	1	0.961	0.992	20.406	-0.130	-0.130	0.000	0.000	0.000	0.000
83	A	105	VAL	0	-0.043	-0.027	22.881	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	106	GLU	-1	-0.852	-0.917	25.692	0.132	0.132	0.000	0.000	0.000	0.000
85	A	107	LEU	0	-0.005	-0.009	26.492	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	108	ARG	1	0.859	0.941	29.052	-0.056	-0.056	0.000	0.000	0.000	0.000
87	A	109	GLN	0	-0.039	-0.024	31.576	0.003	0.003	0.000	0.000	0.000	0.000
88	A	110	VAL	0	0.017	0.025	28.367	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	111	GLU	-1	-0.832	-0.902	30.546	0.017	0.017	0.000	0.000	0.000	0.000
90	A	112	CYS	0	-0.033	-0.019	30.482	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	113	ILE	0	0.023	0.016	32.612	0.001	0.001	0.000	0.000	0.000	0.000
92	A	114	ASN	0	-0.015	-0.017	34.342	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	115	GLY	0	0.023	0.019	31.850	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	116	ASN	0	-0.031	0.002	30.051	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	117	ILE	0	-0.008	-0.012	26.945	0.010	0.010	0.000	0.000	0.000	0.000
96	A	118	PHE	0	-0.016	-0.006	27.505	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	119	LEU	0	-0.005	-0.001	23.796	0.013	0.013	0.000	0.000	0.000	0.000
98	A	120	HIS	0	-0.004	-0.017	27.925	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	121	LEU	0	0.015	0.006	25.138	0.012	0.012	0.000	0.000	0.000	0.000
100	A	122	GLY	0	-0.017	-0.021	29.576	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	123	ALA	0	-0.044	-0.027	30.598	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	124	VAL	0	0.011	0.013	26.174	0.012	0.012	0.000	0.000	0.000	0.000
103	A	125	ASP	-1	-0.872	-0.918	23.499	0.061	0.061	0.000	0.000	0.000	0.000
104	A	126	LEU	0	0.007	0.009	20.995	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	127	VAL	0	-0.007	-0.004	24.279	0.002	0.002	0.000	0.000	0.000	0.000
106	A	128	ASP	-1	-0.785	-0.870	25.459	-0.058	-0.058	0.000	0.000	0.000	0.000
107	A	129	GLY	0	0.036	0.026	25.847	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	130	THR	0	-0.092	-0.056	20.163	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	131	PRO	0	0.011	0.000	17.813	0.016	0.016	0.000	0.000	0.000	0.000
110	A	132	ILE	0	-0.008	-0.015	17.387	0.012	0.012	0.000	0.000	0.000	0.000
111	A	133	PHE	0	-0.007	-0.017	12.221	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	134	ASP	-1	-0.808	-0.896	12.475	0.312	0.312	0.000	0.000	0.000	0.000
113	A	135	ILE	0	0.007	0.004	14.839	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	136	LYS	1	0.825	0.911	13.036	-0.392	-0.392	0.000	0.000	0.000	0.000
115	A	137	PRO	0	0.042	0.034	18.815	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	138	TYR	0	-0.029	-0.020	20.687	0.037	0.037	0.000	0.000	0.000	0.000
117	A	139	ILE	0	-0.008	-0.014	20.840	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	140	ALA	0	0.003	-0.011	23.198	0.027	0.027	0.000	0.000	0.000	0.000
119	A	141	TYR	0	-0.033	-0.015	24.116	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	142	ALA	0	-0.012	-0.008	20.095	0.013	0.013	0.000	0.000	0.000	0.000
121	A	143	ASP	-1	-0.811	-0.883	19.625	0.458	0.458	0.000	0.000	0.000	0.000
122	A	144	SER	0	-0.080	-0.041	21.512	-0.034	-0.034	0.000	0.000	0.000	0.000
123	A	145	GLU	-1	-0.855	-0.920	24.196	0.318	0.318	0.000	0.000	0.000	0.000
124	A	146	PRO	0	-0.021	-0.026	25.912	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	147	ASN	0	-0.050	-0.022	28.875	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	148	ALA	0	0.004	0.006	25.107	0.002	0.002	0.000	0.000	0.000	0.000
127	A	149	GLN	0	0.010	0.019	26.810	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	150	SER	0	-0.040	-0.029	26.707	0.007	0.007	0.000	0.000	0.000	0.000
129	A	151	SER	0	-0.037	-0.006	28.358	0.001	0.001	0.000	0.000	0.000	0.000
130	A	159	VAL	0	0.015	-0.010	40.604	0.001	0.001	0.000	0.000	0.000	0.000
131	A	160	LYS	1	0.928	0.974	42.403	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	161	MET	0	0.036	0.046	42.280	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	162	THR	0	-0.014	-0.019	45.439	0.002	0.002	0.000	0.000	0.000	0.000
134	A	163	VAL	0	0.015	0.002	44.555	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	164	GLU	-1	-0.893	-0.946	47.859	0.000	0.000	0.000	0.000	0.000	0.000
136	A	165	PHE	0	0.027	0.005	46.359	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	166	THR	0	0.033	0.008	51.268	0.000	0.000	0.000	0.000	0.000	0.000
138	A	167	GLU	-1	-0.783	-0.892	53.633	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	168	GLN	0	-0.004	0.011	52.406	0.000	0.000	0.000	0.000	0.000	0.000
140	A	169	ALA	0	0.023	0.014	49.293	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	170	LYS	1	0.813	0.883	50.313	0.002	0.002	0.000	0.000	0.000	0.000
142	A	171	SER	0	-0.002	0.009	52.309	0.001	0.001	0.000	0.000	0.000	0.000
143	A	172	ALA	0	-0.016	-0.012	49.197	0.000	0.000	0.000	0.000	0.000	0.000
144	A	173	VAL	0	0.003	0.005	46.270	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	174	LYS	1	0.873	0.930	48.091	0.000	0.000	0.000	0.000	0.000	0.000
146	A	175	LYS	1	1.000	1.011	50.275	0.022	0.022	0.000	0.000	0.000	0.000
147	A	176	ARG	1	0.819	0.892	44.848	0.021	0.021	0.000	0.000	0.000	0.000
148	A	177	GLU	-1	-0.784	-0.873	45.842	0.004	0.004	0.000	0.000	0.000	0.000
149	A	178	GLU	-1	-0.893	-0.958	46.964	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	179	LYS	1	0.855	0.925	44.303	0.019	0.019	0.000	0.000	0.000	0.000
151	A	180	ARG	1	0.852	0.922	36.950	0.018	0.018	0.000	0.000	0.000	0.000
152	A	181	PRO	0	0.048	0.032	42.790	0.001	0.001	0.000	0.000	0.000	0.000
153	A	182	HIS	0	0.033	0.015	41.945	0.002	0.002	0.000	0.000	0.000	0.000
154	A	183	LEU	0	0.002	0.014	40.911	0.001	0.001	0.000	0.000	0.000	0.000
155	A	184	SER	0	-0.019	-0.033	42.896	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	185	ARG	1	0.751	0.852	40.922	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	186	PHE	0	0.033	0.019	35.191	0.003	0.003	0.000	0.000	0.000	0.000
158	A	187	ILE	0	0.017	0.001	39.127	0.000	0.000	0.000	0.000	0.000	0.000
159	A	188	ARG	1	0.784	0.868	39.233	-0.037	-0.037	0.000	0.000	0.000	0.000
160	A	189	GLN	0	0.034	0.017	33.728	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	190	VAL	0	-0.014	0.002	38.042	0.000	0.000	0.000	0.000	0.000	0.000
162	A	191	LEU	0	-0.055	-0.019	40.614	0.000	0.000	0.000	0.000	0.000	0.000
163	A	192	GLU	-1	-0.863	-0.924	35.055	0.038	0.038	0.000	0.000	0.000	0.000
164	A	206	ASP	-1	-0.890	-0.942	50.680	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	207	ARG	1	0.811	0.897	43.654	0.011	0.011	0.000	0.000	0.000	0.000
166	A	208	ILE	0	0.019	0.019	46.792	0.003	0.003	0.000	0.000	0.000	0.000
167	A	209	TYR	0	-0.009	0.001	41.454	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	210	GLY	0	0.029	-0.006	41.063	0.002	0.002	0.000	0.000	0.000	0.000
169	A	211	MET	0	-0.032	0.001	36.029	0.000	0.000	0.000	0.000	0.000	0.000
170	A	212	SER	0	-0.024	-0.021	34.957	0.002	0.002	0.000	0.000	0.000	0.000
171	A	213	LEU	0	-0.044	-0.005	35.046	0.001	0.001	0.000	0.000	0.000	0.000
172	A	214	TYR	0	-0.005	-0.011	35.556	0.000	0.000	0.000	0.000	0.000	0.000
173	A	215	GLU	-1	-0.834	-0.905	36.268	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	216	PHE	0	-0.015	-0.011	38.798	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	217	ASN	0	0.029	0.015	38.670	0.000	0.000	0.000	0.000	0.000	0.000
176	A	218	VAL	0	0.015	0.026	40.764	0.001	0.001	0.000	0.000	0.000	0.000
177	A	219	LYS	1	0.823	0.882	42.014	0.035	0.035	0.000	0.000	0.000	0.000
178	A	220	TRP	0	0.006	-0.006	39.203	0.003	0.003	0.000	0.000	0.000	0.000
179	A	221	ARG	1	0.938	0.996	45.982	0.007	0.007	0.000	0.000	0.000	0.000
180	A	222	ILE	0	0.033	0.020	48.118	0.002	0.002	0.000	0.000	0.000	0.000
181	A	223	LYS	1	0.925	0.934	42.676	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	224	ALA	0	0.014	0.008	47.269	0.001	0.001	0.000	0.000	0.000	0.000
183	A	225	GLY	0	-0.016	0.019	46.154	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	226	THR	0	-0.033	-0.032	47.210	0.001	0.001	0.000	0.000	0.000	0.000
185	A	227	VAL	0	0.021	0.016	46.117	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	228	ASN	0	0.013	0.006	48.049	0.003	0.003	0.000	0.000	0.000	0.000
187	A	229	CYS	0	-0.053	-0.037	48.018	0.001	0.001	0.000	0.000	0.000	0.000
188	A	230	VAL	0	0.047	0.017	43.817	0.000	0.000	0.000	0.000	0.000	0.000
189	A	231	GLU	-1	-0.745	-0.843	42.734	-0.036	-0.036	0.000	0.000	0.000	0.000

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