FMO DATABASE

FMODB ID: N1Q9Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1971142.65705
FMO2-HF: Nuclear repulsion	1895712.039502
FMO2-HF: Total energy	-75430.617548
FMO2-MP2: Total energy	-75650.519221

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.
-9.703	-5.737	1.692	-2.713	-2.945	-0.008

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 : -0.008 / q_NPA : 0.000

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	-0.900	-0.945	2.663	-9.922	-6.234	1.691	-2.670	-2.709	-0.008
4	A	4	LEU	0	-0.007	-0.023	4.148	-0.441	-0.163	0.001	-0.043	-0.236	0.000
5	A	5	THR	0	-0.037	-0.009	5.924	0.335	0.335	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.023	-0.004	8.189	0.145	0.145	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.021	0.013	11.285	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.027	-0.020	14.960	0.049	0.049	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.044	0.034	16.431	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.007	-0.015	18.955	0.027	0.027	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.017	0.017	21.014	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.026	0.000	23.609	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.030	-0.018	25.310	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.019	-0.009	27.304	0.016	0.016	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.031	-0.004	30.228	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.003	-0.019	29.466	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.981	1.011	29.951	0.054	0.054	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.896	-0.932	29.292	-0.079	-0.079	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.953	0.945	23.898	0.071	0.071	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.028	-0.014	28.419	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.031	-0.032	31.845	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.010	0.020	27.635	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.007	0.005	30.783	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.959	0.953	30.138	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.032	-0.021	30.501	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.050	0.017	28.372	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.018	0.012	29.463	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.049	0.004	32.672	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.038	-0.023	34.691	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.866	-0.936	35.105	0.036	0.036	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.768	-0.885	37.230	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.039	0.000	33.452	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.076	-0.046	31.890	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.032	0.014	29.239	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.028	0.008	29.555	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.019	-0.010	23.193	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.829	-0.900	25.947	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.010	-0.011	21.711	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.030	-0.005	21.171	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.015	0.018	23.301	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.055	-0.036	21.439	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.042	-0.005	17.258	0.010	0.010	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.013	0.030	22.648	0.018	0.018	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.025	0.005	25.514	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.049	-0.012	26.868	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-1.016	-1.005	27.036	0.049	0.049	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.009	0.005	22.741	0.020	0.020	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.010	0.017	23.518	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.946	0.968	26.023	-0.087	-0.087	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.040	0.024	27.563	0.016	0.016	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.027	-0.026	24.091	0.012	0.012	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.925	-0.982	27.310	0.107	0.107	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.083	-0.004	28.982	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.023	-0.016	25.702	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.072	0.036	28.591	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.039	-0.005	25.947	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.023	0.012	22.984	0.015	0.015	0.000	0.000	0.000	0.000
58	A	58	TRP	0	-0.079	-0.040	18.022	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.007	0.010	18.710	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.000	0.000	12.018	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.018	0.011	15.484	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.021	0.012	15.152	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.085	-0.021	15.340	0.021	0.021	0.000	0.000	0.000	0.000
64	A	86	VAL	0	0.057	0.025	23.703	0.003	0.003	0.000	0.000	0.000	0.000
65	A	87	GLY	0	-0.003	-0.004	20.440	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	88	VAL	0	0.057	0.013	15.888	0.023	0.023	0.000	0.000	0.000	0.000
67	A	89	PHE	0	-0.020	-0.030	12.041	0.016	0.016	0.000	0.000	0.000	0.000
68	A	90	ALA	0	-0.007	0.030	16.487	0.039	0.039	0.000	0.000	0.000	0.000
69	A	91	SER	0	-0.009	0.007	19.388	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	92	ARG	1	0.944	0.949	18.563	-0.141	-0.141	0.000	0.000	0.000	0.000
71	A	93	ALA	0	-0.009	0.010	19.538	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	94	THR	0	0.063	0.005	18.177	0.017	0.017	0.000	0.000	0.000	0.000
73	A	95	HIS	0	-0.021	-0.002	17.078	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	96	ARG	1	0.895	0.948	13.166	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	97	PRO	0	-0.020	-0.014	10.341	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	98	ASN	0	0.082	0.044	6.537	-0.324	-0.324	0.000	0.000	0.000	0.000
77	A	99	PRO	0	-0.021	0.013	10.459	0.152	0.152	0.000	0.000	0.000	0.000
78	A	100	LEU	0	0.036	0.001	8.549	0.017	0.017	0.000	0.000	0.000	0.000
79	A	101	GLY	0	-0.012	0.003	12.732	0.073	0.073	0.000	0.000	0.000	0.000
80	A	102	MET	0	-0.020	-0.016	14.028	0.011	0.011	0.000	0.000	0.000	0.000
81	A	103	SER	0	-0.055	-0.031	17.154	0.013	0.013	0.000	0.000	0.000	0.000
82	A	104	LYS	1	0.995	1.013	20.843	-0.145	-0.145	0.000	0.000	0.000	0.000
83	A	105	VAL	0	0.003	0.006	23.023	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	106	GLU	-1	-0.931	-0.981	25.914	0.112	0.112	0.000	0.000	0.000	0.000
85	A	107	LEU	0	-0.026	-0.018	27.037	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	108	ARG	1	0.946	0.976	29.369	-0.044	-0.044	0.000	0.000	0.000	0.000
87	A	109	GLN	0	0.010	-0.001	31.859	0.000	0.000	0.000	0.000	0.000	0.000
88	A	110	VAL	0	0.006	0.023	28.677	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	111	GLU	-1	-0.920	-0.974	31.121	0.006	0.006	0.000	0.000	0.000	0.000
90	A	112	CYS	0	-0.013	0.001	31.688	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	113	ILE	0	0.009	0.005	33.517	0.002	0.002	0.000	0.000	0.000	0.000
92	A	114	ASN	0	-0.031	-0.026	35.162	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	115	GLY	0	0.000	0.001	32.392	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	116	ASN	0	-0.020	0.015	30.845	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	117	ILE	0	-0.002	-0.014	27.411	0.009	0.009	0.000	0.000	0.000	0.000
96	A	118	PHE	0	0.003	0.000	28.373	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	119	LEU	0	-0.001	0.006	24.238	0.012	0.012	0.000	0.000	0.000	0.000
98	A	120	HIS	0	0.001	0.002	28.517	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	121	LEU	0	0.015	-0.010	25.327	0.012	0.012	0.000	0.000	0.000	0.000
100	A	122	GLY	0	-0.007	-0.007	29.583	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	123	ALA	0	-0.037	-0.025	31.126	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	124	VAL	0	0.000	0.002	26.577	0.009	0.009	0.000	0.000	0.000	0.000
103	A	125	ASP	-1	-0.870	-0.954	24.462	0.039	0.039	0.000	0.000	0.000	0.000
104	A	126	LEU	0	-0.022	-0.003	21.484	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	127	VAL	0	-0.008	-0.015	24.453	0.003	0.003	0.000	0.000	0.000	0.000
106	A	128	ASP	-1	-0.911	-0.975	25.725	-0.076	-0.076	0.000	0.000	0.000	0.000
107	A	129	GLY	0	0.027	0.017	26.200	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	130	THR	0	-0.094	-0.044	20.363	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	131	PRO	0	0.007	0.002	18.195	0.017	0.017	0.000	0.000	0.000	0.000
110	A	132	ILE	0	-0.017	-0.023	18.124	0.003	0.003	0.000	0.000	0.000	0.000
111	A	133	PHE	0	-0.016	-0.043	12.836	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	134	ASP	-1	-0.875	-0.958	13.541	0.184	0.184	0.000	0.000	0.000	0.000
113	A	135	ILE	0	0.023	0.011	15.689	0.001	0.001	0.000	0.000	0.000	0.000
114	A	136	LYS	1	0.902	0.973	13.230	-0.381	-0.381	0.000	0.000	0.000	0.000
115	A	137	PRO	0	0.033	0.023	18.995	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	138	TYR	0	-0.039	-0.026	21.155	0.030	0.030	0.000	0.000	0.000	0.000
117	A	139	ILE	0	-0.008	0.002	21.631	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	140	ALA	0	0.007	-0.018	23.407	0.018	0.018	0.000	0.000	0.000	0.000
119	A	141	TYR	0	-0.036	-0.019	24.383	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	142	ALA	0	0.003	-0.013	19.878	0.002	0.002	0.000	0.000	0.000	0.000
121	A	143	ASP	-1	-0.803	-0.887	19.532	0.411	0.411	0.000	0.000	0.000	0.000
122	A	144	SER	0	-0.108	-0.043	21.691	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	145	GLU	-1	-0.905	-0.952	23.855	0.331	0.331	0.000	0.000	0.000	0.000
124	A	146	PRO	0	-0.021	-0.026	25.718	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	147	ASN	0	-0.035	-0.017	28.984	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	148	ALA	0	0.024	0.023	24.981	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	149	GLN	0	0.014	0.014	26.808	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	150	SER	0	-0.042	-0.032	26.446	0.004	0.004	0.000	0.000	0.000	0.000
129	A	151	SER	0	-0.028	0.004	28.121	0.001	0.001	0.000	0.000	0.000	0.000
130	A	159	VAL	0	0.007	-0.011	40.477	0.000	0.000	0.000	0.000	0.000	0.000
131	A	160	LYS	1	0.969	1.003	42.209	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	161	MET	0	0.013	0.022	42.085	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	162	THR	0	-0.017	-0.020	45.330	0.001	0.001	0.000	0.000	0.000	0.000
134	A	163	VAL	0	0.039	0.011	44.301	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	164	GLU	-1	-0.933	-0.954	47.649	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	165	PHE	0	-0.007	-0.006	46.534	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	166	THR	0	0.014	0.010	51.105	0.001	0.001	0.000	0.000	0.000	0.000
138	A	167	GLU	-1	-0.811	-0.921	53.661	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	168	GLN	0	-0.021	-0.015	52.719	0.000	0.000	0.000	0.000	0.000	0.000
140	A	169	ALA	0	0.003	0.010	49.737	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	170	LYS	1	0.908	0.949	50.914	0.002	0.002	0.000	0.000	0.000	0.000
142	A	171	SER	0	-0.018	0.003	52.680	0.001	0.001	0.000	0.000	0.000	0.000
143	A	172	ALA	0	-0.015	-0.010	49.421	0.000	0.000	0.000	0.000	0.000	0.000
144	A	173	VAL	0	0.030	-0.003	46.734	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	174	LYS	1	0.933	0.969	48.666	0.005	0.005	0.000	0.000	0.000	0.000
146	A	175	LYS	1	0.978	1.007	49.801	0.026	0.026	0.000	0.000	0.000	0.000
147	A	176	ARG	1	0.818	0.915	45.545	0.024	0.024	0.000	0.000	0.000	0.000
148	A	177	GLU	-1	-0.842	-0.922	46.250	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	178	GLU	-1	-0.913	-0.956	47.799	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	179	LYS	1	0.882	0.947	44.438	0.024	0.024	0.000	0.000	0.000	0.000
151	A	180	ARG	1	0.954	0.975	37.386	0.020	0.020	0.000	0.000	0.000	0.000
152	A	181	PRO	0	0.034	0.031	43.022	0.001	0.001	0.000	0.000	0.000	0.000
153	A	182	HIS	0	0.010	-0.008	42.394	0.001	0.001	0.000	0.000	0.000	0.000
154	A	183	LEU	0	0.012	0.024	41.499	0.001	0.001	0.000	0.000	0.000	0.000
155	A	184	SER	0	-0.013	-0.022	43.263	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	185	ARG	1	0.862	0.925	41.390	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	186	PHE	0	0.016	0.019	35.185	0.002	0.002	0.000	0.000	0.000	0.000
158	A	187	ILE	0	0.004	-0.003	39.407	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	188	ARG	1	0.802	0.897	39.147	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	189	GLN	0	0.045	0.021	35.131	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	190	VAL	0	0.029	0.014	38.115	0.001	0.001	0.000	0.000	0.000	0.000
162	A	191	LEU	0	-0.099	-0.030	40.484	0.001	0.001	0.000	0.000	0.000	0.000
163	A	192	GLU	-1	-0.942	-0.968	35.405	0.031	0.031	0.000	0.000	0.000	0.000
164	A	206	ASP	-1	-0.896	-0.944	50.392	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	207	ARG	1	0.788	0.898	43.943	0.012	0.012	0.000	0.000	0.000	0.000
166	A	208	ILE	0	0.028	0.024	46.468	0.003	0.003	0.000	0.000	0.000	0.000
167	A	209	TYR	0	-0.001	-0.006	41.111	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	210	GLY	0	0.017	-0.001	40.758	0.002	0.002	0.000	0.000	0.000	0.000
169	A	211	MET	0	0.005	0.012	36.222	0.000	0.000	0.000	0.000	0.000	0.000
170	A	212	SER	0	0.018	0.021	35.325	0.003	0.003	0.000	0.000	0.000	0.000
171	A	213	LEU	0	-0.005	0.012	35.404	0.000	0.000	0.000	0.000	0.000	0.000
172	A	214	TYR	0	-0.029	-0.033	35.556	0.000	0.000	0.000	0.000	0.000	0.000
173	A	215	GLU	-1	-0.915	-0.974	36.825	-0.042	-0.042	0.000	0.000	0.000	0.000
174	A	216	PHE	0	-0.020	0.005	39.048	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	217	ASN	0	0.031	0.011	39.339	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	218	VAL	0	-0.002	-0.004	40.950	0.002	0.002	0.000	0.000	0.000	0.000
177	A	219	LYS	1	0.947	0.976	42.290	0.042	0.042	0.000	0.000	0.000	0.000
178	A	220	TRP	0	-0.081	-0.076	39.211	0.003	0.003	0.000	0.000	0.000	0.000
179	A	221	ARG	1	1.140	1.158	46.051	0.012	0.012	0.000	0.000	0.000	0.000
180	A	222	ILE	0	-0.053	-0.053	48.357	0.002	0.002	0.000	0.000	0.000	0.000
181	A	223	LYS	1	0.964	0.937	43.270	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	224	ALA	0	0.006	-0.003	47.432	0.002	0.002	0.000	0.000	0.000	0.000
183	A	225	GLY	0	0.001	0.045	46.803	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	226	THR	0	-0.087	-0.040	47.850	0.001	0.001	0.000	0.000	0.000	0.000
185	A	227	VAL	0	0.042	0.003	45.911	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	228	ASN	0	-0.011	-0.036	47.966	0.003	0.003	0.000	0.000	0.000	0.000
187	A	229	CYS	0	-0.005	-0.019	48.320	0.001	0.001	0.000	0.000	0.000	0.000
188	A	230	VAL	0	0.047	0.039	44.571	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	231	GLU	-1	-0.877	-0.948	43.237	-0.043	-0.043	0.000	0.000	0.000	0.000

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