FMO DATABASE

FMODB ID: K2393

Calculation Name: 2Q7F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q7F

Chain ID: A

ChEMBL ID:

UniProt ID: O34452

Base Structure: X-ray

Registration Date: 2023-09-26

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1974041.561616
FMO2-HF: Nuclear repulsion	1897009.365755
FMO2-HF: Total energy	-77032.19586
FMO2-MP2: Total energy	-77254.0034

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:43:ALA)

Summations of interaction energy for fragment #1(A:43:ALA)

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.
-3.668	-0.593	0.067	-1.405	-1.735	-0.004

Interaction energy analysis for fragmet #1(A:43:ALA)

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 : -0.021

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	45	GLU	-1	-0.821	-0.890	3.863	-0.910	1.459	-0.023	-1.264	-1.081	-0.002
4	A	46	ALA	0	-0.047	-0.006	5.657	0.530	0.530	0.000	0.000	0.000	0.000
5	A	47	PHE	0	-0.015	-0.020	3.954	-0.502	-0.385	-0.001	-0.013	-0.103	0.000
6	A	48	THR	0	0.007	-0.024	8.447	-0.193	-0.193	0.000	0.000	0.000	0.000
7	A	49	LYS	1	0.779	0.864	10.557	-0.332	-0.332	0.000	0.000	0.000	0.000
8	A	50	ALA	0	-0.016	-0.003	11.659	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	51	ILE	0	0.045	0.026	12.969	-0.047	-0.047	0.000	0.000	0.000	0.000
10	A	52	GLU	-1	-0.837	-0.898	15.463	0.192	0.192	0.000	0.000	0.000	0.000
11	A	53	GLU	-1	-1.000	-1.017	17.661	0.114	0.114	0.000	0.000	0.000	0.000
12	A	54	ASN	0	-0.081	-0.032	16.879	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	55	LYN	0	0.008	0.023	19.372	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	56	GLU	-1	-0.875	-0.941	20.665	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	57	ASP	-1	-0.841	-0.905	18.072	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	58	ALA	0	0.067	0.018	18.309	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	59	ILE	0	-0.030	-0.016	14.604	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	60	PRO	0	-0.036	-0.010	12.575	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	61	TYR	0	-0.032	-0.037	11.959	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	62	ILE	0	0.015	0.014	13.097	-0.086	-0.086	0.000	0.000	0.000	0.000
21	A	63	ASN	0	-0.039	-0.019	9.350	-0.128	-0.128	0.000	0.000	0.000	0.000
22	A	64	PHE	0	-0.007	-0.002	7.933	-0.256	-0.256	0.000	0.000	0.000	0.000
23	A	65	ALA	0	0.036	0.021	9.254	-0.227	-0.227	0.000	0.000	0.000	0.000
24	A	66	ASN	0	0.021	0.026	9.726	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	67	LEU	0	-0.025	0.007	3.092	-0.698	-0.196	0.092	-0.114	-0.479	-0.002
26	A	68	LEU	0	0.024	0.009	6.894	-0.187	-0.187	0.000	0.000	0.000	0.000
27	A	69	SER	0	-0.027	-0.023	8.917	0.093	0.093	0.000	0.000	0.000	0.000
28	A	70	SER	0	-0.115	-0.065	6.330	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	71	VAL	0	-0.027	-0.011	4.450	-0.133	-0.046	-0.001	-0.014	-0.072	0.000
30	A	72	ASN	0	-0.032	-0.023	7.398	0.208	0.208	0.000	0.000	0.000	0.000
31	A	73	GLU	-1	-0.842	-0.901	9.852	-0.632	-0.632	0.000	0.000	0.000	0.000
32	A	74	LEU	0	0.032	0.015	12.190	0.024	0.024	0.000	0.000	0.000	0.000
33	A	75	GLU	-1	-0.841	-0.910	14.730	-0.303	-0.303	0.000	0.000	0.000	0.000
34	A	76	ARG	1	0.834	0.908	10.503	0.567	0.567	0.000	0.000	0.000	0.000
35	A	77	ALA	0	0.012	0.004	12.501	0.026	0.026	0.000	0.000	0.000	0.000
36	A	78	LEU	0	-0.003	-0.001	14.130	0.045	0.045	0.000	0.000	0.000	0.000
37	A	79	ALA	0	-0.004	0.005	17.717	0.031	0.031	0.000	0.000	0.000	0.000
38	A	80	PHE	0	-0.036	-0.018	13.997	0.024	0.024	0.000	0.000	0.000	0.000
39	A	81	TYR	0	0.001	-0.033	13.405	0.016	0.016	0.000	0.000	0.000	0.000
40	A	82	ASP	-1	-0.951	-0.964	17.815	-0.118	-0.118	0.000	0.000	0.000	0.000
41	A	83	LYS	1	0.822	0.899	18.923	0.087	0.087	0.000	0.000	0.000	0.000
42	A	84	ALA	0	-0.005	-0.012	17.527	0.019	0.019	0.000	0.000	0.000	0.000
43	A	85	LEU	0	-0.045	-0.020	19.643	0.016	0.016	0.000	0.000	0.000	0.000
44	A	86	GLU	-1	-0.882	-0.917	22.957	-0.057	-0.057	0.000	0.000	0.000	0.000
45	A	87	LEU	0	-0.054	-0.009	20.148	0.011	0.011	0.000	0.000	0.000	0.000
46	A	88	ASP	-1	-0.822	-0.908	22.693	-0.066	-0.066	0.000	0.000	0.000	0.000
47	A	89	SER	0	0.018	0.024	23.760	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	90	SER	0	-0.069	-0.054	25.905	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	91	ALA	0	0.030	0.025	20.312	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	92	ALA	0	0.003	-0.004	21.463	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	93	THR	0	0.006	-0.006	16.829	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	94	ALA	0	0.030	0.020	17.621	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	95	TYR	0	-0.037	-0.034	18.664	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	96	TYR	0	0.043	0.008	17.510	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	97	GLY	0	0.025	0.022	16.277	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	98	ALA	0	0.036	0.004	16.921	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	99	GLY	0	0.009	0.000	19.387	0.004	0.004	0.000	0.000	0.000	0.000
58	A	100	ASN	0	-0.030	-0.030	17.128	0.008	0.008	0.000	0.000	0.000	0.000
59	A	101	VAL	0	-0.005	0.005	15.358	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	102	TYR	0	-0.013	-0.025	17.974	0.010	0.010	0.000	0.000	0.000	0.000
61	A	103	VAL	0	0.007	0.006	21.142	0.016	0.016	0.000	0.000	0.000	0.000
62	A	104	VAL	0	-0.032	-0.007	16.426	0.010	0.010	0.000	0.000	0.000	0.000
63	A	105	LYS	1	0.826	0.899	19.237	0.268	0.268	0.000	0.000	0.000	0.000
64	A	106	GLU	-1	-0.805	-0.871	21.919	-0.141	-0.141	0.000	0.000	0.000	0.000
65	A	107	MET	0	-0.045	-0.002	24.432	0.012	0.012	0.000	0.000	0.000	0.000
66	A	108	TYR	0	0.031	-0.044	25.987	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	109	LYS	1	0.892	0.945	27.814	0.111	0.111	0.000	0.000	0.000	0.000
68	A	110	GLU	-1	-0.841	-0.919	26.232	-0.124	-0.124	0.000	0.000	0.000	0.000
69	A	111	ALA	0	0.034	0.014	24.427	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	112	LYS	1	0.904	0.974	25.388	0.094	0.094	0.000	0.000	0.000	0.000
71	A	113	ASP	-1	-0.869	-0.916	28.543	-0.113	-0.113	0.000	0.000	0.000	0.000
72	A	114	MET	0	-0.044	-0.006	23.099	0.002	0.002	0.000	0.000	0.000	0.000
73	A	115	PHE	0	0.038	0.011	21.059	0.004	0.004	0.000	0.000	0.000	0.000
74	A	116	GLU	-1	-0.845	-0.918	25.565	-0.084	-0.084	0.000	0.000	0.000	0.000
75	A	117	LYS	1	0.767	0.876	26.980	0.126	0.126	0.000	0.000	0.000	0.000
76	A	118	ALA	0	0.025	0.010	23.513	0.005	0.005	0.000	0.000	0.000	0.000
77	A	119	LEU	0	0.003	0.012	25.277	0.007	0.007	0.000	0.000	0.000	0.000
78	A	120	ARG	1	0.797	0.872	28.223	0.097	0.097	0.000	0.000	0.000	0.000
79	A	121	ALA	0	-0.030	0.002	26.087	0.007	0.007	0.000	0.000	0.000	0.000
80	A	122	GLY	0	-0.023	-0.006	27.430	0.004	0.004	0.000	0.000	0.000	0.000
81	A	123	MET	0	-0.095	-0.028	20.126	0.000	0.000	0.000	0.000	0.000	0.000
82	A	124	GLU	-1	-0.828	-0.926	25.647	-0.074	-0.074	0.000	0.000	0.000	0.000
83	A	125	ASN	0	-0.053	-0.051	21.710	0.007	0.007	0.000	0.000	0.000	0.000
84	A	126	GLY	0	0.063	0.028	25.709	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	127	ASP	-1	-0.828	-0.900	20.818	-0.173	-0.173	0.000	0.000	0.000	0.000
86	A	128	LEU	0	-0.033	-0.007	23.520	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	129	PHE	0	-0.026	-0.016	24.599	0.003	0.003	0.000	0.000	0.000	0.000
88	A	130	TYR	0	0.002	-0.025	24.377	0.000	0.000	0.000	0.000	0.000	0.000
89	A	131	MET	0	-0.038	-0.010	21.014	0.004	0.004	0.000	0.000	0.000	0.000
90	A	132	LEU	0	-0.025	-0.013	25.470	0.002	0.002	0.000	0.000	0.000	0.000
91	A	133	GLY	0	0.033	0.012	28.172	0.006	0.006	0.000	0.000	0.000	0.000
92	A	134	THR	0	0.044	0.000	27.457	0.009	0.009	0.000	0.000	0.000	0.000
93	A	135	VAL	0	-0.040	-0.021	25.725	0.000	0.000	0.000	0.000	0.000	0.000
94	A	136	LEU	0	-0.083	-0.043	28.722	0.005	0.005	0.000	0.000	0.000	0.000
95	A	137	VAL	0	0.049	0.028	32.309	0.005	0.005	0.000	0.000	0.000	0.000
96	A	138	LYS	1	0.807	0.920	27.817	0.148	0.148	0.000	0.000	0.000	0.000
97	A	139	LEU	0	-0.096	-0.041	30.766	0.000	0.000	0.000	0.000	0.000	0.000
98	A	140	GLU	-1	-0.891	-0.940	34.158	-0.072	-0.072	0.000	0.000	0.000	0.000
99	A	141	GLN	0	-0.075	-0.049	35.741	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	142	PRO	0	0.123	0.068	37.495	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	143	LYS	1	0.837	0.894	38.208	0.056	0.056	0.000	0.000	0.000	0.000
102	A	144	LEU	0	-0.066	-0.033	36.427	0.002	0.002	0.000	0.000	0.000	0.000
103	A	145	ALA	0	0.028	0.023	34.028	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	146	LEU	0	0.029	0.005	34.665	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	147	PRO	0	-0.013	0.002	36.311	0.000	0.000	0.000	0.000	0.000	0.000
106	A	148	TYR	0	-0.011	-0.014	31.207	0.001	0.001	0.000	0.000	0.000	0.000
107	A	149	LEU	0	0.032	0.009	31.164	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	150	GLN	0	-0.059	-0.030	33.316	0.001	0.001	0.000	0.000	0.000	0.000
109	A	151	ARG	1	0.803	0.900	31.521	0.070	0.070	0.000	0.000	0.000	0.000
110	A	152	ALA	0	0.001	-0.013	29.194	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	153	VAL	0	-0.002	0.014	30.256	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	154	GLU	-1	-0.882	-0.933	32.874	-0.061	-0.061	0.000	0.000	0.000	0.000
113	A	155	LEU	0	-0.087	-0.040	28.624	0.003	0.003	0.000	0.000	0.000	0.000
114	A	156	ASN	0	-0.036	-0.020	26.741	0.005	0.005	0.000	0.000	0.000	0.000
115	A	157	GLU	-1	-0.784	-0.849	29.864	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	158	ASN	0	-0.060	-0.043	29.211	0.007	0.007	0.000	0.000	0.000	0.000
117	A	159	ASP	-1	-0.866	-0.925	26.860	-0.128	-0.128	0.000	0.000	0.000	0.000
118	A	160	THR	0	0.032	-0.005	29.680	0.001	0.001	0.000	0.000	0.000	0.000
119	A	161	GLU	-1	-0.809	-0.870	27.210	-0.120	-0.120	0.000	0.000	0.000	0.000
120	A	162	ALA	0	0.030	0.005	28.861	0.003	0.003	0.000	0.000	0.000	0.000
121	A	163	ARG	1	0.755	0.863	30.500	0.074	0.074	0.000	0.000	0.000	0.000
122	A	164	PHE	0	-0.015	-0.007	32.365	0.007	0.007	0.000	0.000	0.000	0.000
123	A	165	GLN	0	-0.041	-0.036	30.282	0.007	0.007	0.000	0.000	0.000	0.000
124	A	166	PHE	0	0.018	0.003	33.615	0.005	0.005	0.000	0.000	0.000	0.000
125	A	167	GLY	0	0.032	0.013	35.903	0.004	0.004	0.000	0.000	0.000	0.000
126	A	168	MET	0	-0.028	-0.015	36.107	0.003	0.003	0.000	0.000	0.000	0.000
127	A	169	CYS	0	-0.049	-0.005	36.465	0.002	0.002	0.000	0.000	0.000	0.000
128	A	170	LEU	0	-0.052	-0.020	38.546	0.003	0.003	0.000	0.000	0.000	0.000
129	A	171	ALA	0	0.003	-0.004	41.536	0.003	0.003	0.000	0.000	0.000	0.000
130	A	172	ASN	0	-0.071	-0.032	41.009	0.003	0.003	0.000	0.000	0.000	0.000
131	A	173	GLU	-1	-0.806	-0.895	42.305	-0.059	-0.059	0.000	0.000	0.000	0.000
132	A	174	GLY	0	-0.012	-0.003	44.177	0.003	0.003	0.000	0.000	0.000	0.000
133	A	175	MET	0	-0.079	-0.026	44.307	0.002	0.002	0.000	0.000	0.000	0.000
134	A	176	LEU	0	0.065	0.014	44.997	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	177	ASP	-1	-0.809	-0.881	46.661	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	178	GLU	-1	-0.848	-0.927	43.880	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	179	ALA	0	0.024	0.020	41.897	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	180	LEU	0	-0.034	-0.018	42.070	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	181	SER	0	-0.075	-0.041	43.688	0.001	0.001	0.000	0.000	0.000	0.000
140	A	182	GLN	0	0.030	0.024	38.272	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	183	PHE	0	0.018	-0.005	38.093	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	184	ALA	0	-0.024	-0.003	39.965	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	185	ALA	0	0.047	0.016	38.554	0.000	0.000	0.000	0.000	0.000	0.000
144	A	186	VAL	0	-0.030	-0.011	34.869	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	187	THR	0	-0.049	-0.024	36.458	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	188	GLU	-1	-1.013	-1.006	38.853	-0.049	-0.049	0.000	0.000	0.000	0.000
147	A	189	GLN	0	-0.052	-0.015	33.480	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	190	ASP	-1	-0.856	-0.936	32.782	-0.084	-0.084	0.000	0.000	0.000	0.000
149	A	191	PRO	0	-0.021	-0.008	34.841	0.001	0.001	0.000	0.000	0.000	0.000
150	A	192	GLY	0	-0.014	-0.011	35.476	0.003	0.003	0.000	0.000	0.000	0.000
151	A	193	HIS	0	0.047	0.037	32.337	0.002	0.002	0.000	0.000	0.000	0.000
152	A	194	ALA	0	-0.007	-0.018	35.821	0.003	0.003	0.000	0.000	0.000	0.000
153	A	195	ASP	-1	-0.829	-0.914	35.294	-0.080	-0.080	0.000	0.000	0.000	0.000
154	A	196	ALA	0	0.041	0.028	36.800	0.002	0.002	0.000	0.000	0.000	0.000
155	A	197	PHE	0	-0.014	-0.001	38.418	0.004	0.004	0.000	0.000	0.000	0.000
156	A	198	TYR	0	0.015	-0.006	39.267	0.005	0.005	0.000	0.000	0.000	0.000
157	A	199	ASN	0	-0.017	-0.018	38.035	0.004	0.004	0.000	0.000	0.000	0.000
158	A	200	ALA	0	0.034	0.039	41.647	0.002	0.002	0.000	0.000	0.000	0.000
159	A	201	GLY	0	-0.001	0.004	43.968	0.003	0.003	0.000	0.000	0.000	0.000
160	A	202	VAL	0	-0.012	-0.018	44.050	0.003	0.003	0.000	0.000	0.000	0.000
161	A	203	THR	0	0.009	-0.017	43.989	0.001	0.001	0.000	0.000	0.000	0.000
162	A	204	TYR	0	-0.001	-0.015	46.596	0.003	0.003	0.000	0.000	0.000	0.000
163	A	205	ALA	0	-0.042	-0.014	49.385	0.002	0.002	0.000	0.000	0.000	0.000
164	A	206	TYR	0	-0.028	-0.013	47.568	0.002	0.002	0.000	0.000	0.000	0.000
165	A	207	LYS	1	0.765	0.877	49.712	0.041	0.041	0.000	0.000	0.000	0.000
166	A	208	GLU	-1	-0.954	-0.972	52.944	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	209	ASN	0	-0.026	-0.010	53.232	0.001	0.001	0.000	0.000	0.000	0.000
168	A	210	ARG	1	0.956	0.946	53.654	0.031	0.031	0.000	0.000	0.000	0.000
169	A	211	GLU	-1	-0.927	-0.936	55.362	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	212	LYS	1	0.822	0.875	50.788	0.035	0.035	0.000	0.000	0.000	0.000
171	A	213	ALA	0	-0.001	0.007	49.599	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	214	LEU	0	-0.034	-0.018	49.224	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	215	GLU	-1	-0.830	-0.888	49.600	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	216	MET	0	-0.008	-0.007	45.173	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	217	LEU	0	0.028	0.027	44.708	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	218	ASP	-1	-0.810	-0.896	45.677	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	219	LYS	1	0.731	0.858	43.655	0.046	0.046	0.000	0.000	0.000	0.000
178	A	220	ALA	0	0.043	0.029	41.482	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	221	ILE	0	-0.034	-0.022	41.525	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	222	ASP	-1	-0.856	-0.919	43.495	-0.047	-0.047	0.000	0.000	0.000	0.000
181	A	223	ILE	0	-0.033	0.012	37.933	0.001	0.001	0.000	0.000	0.000	0.000
182	A	224	GLN	0	-0.060	-0.044	35.789	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	225	PRO	0	-0.001	-0.004	39.721	0.000	0.000	0.000	0.000	0.000	0.000
184	A	226	ASP	-1	-0.892	-0.933	37.724	-0.067	-0.067	0.000	0.000	0.000	0.000
185	A	227	HIS	0	0.026	0.010	37.835	0.001	0.001	0.000	0.000	0.000	0.000
186	A	228	MET	0	-0.017	-0.034	40.127	0.004	0.004	0.000	0.000	0.000	0.000
187	A	229	LEU	0	-0.019	0.006	38.876	0.003	0.003	0.000	0.000	0.000	0.000
188	A	230	ALA	0	0.065	0.030	42.438	0.003	0.003	0.000	0.000	0.000	0.000
189	A	231	LEU	0	-0.028	-0.010	44.246	0.003	0.003	0.000	0.000	0.000	0.000
190	A	232	HIS	0	-0.032	-0.029	44.866	0.004	0.004	0.000	0.000	0.000	0.000
191	A	233	ALA	0	0.028	0.022	46.423	0.002	0.002	0.000	0.000	0.000	0.000
192	A	234	LYS	1	0.823	0.897	48.226	0.042	0.042	0.000	0.000	0.000	0.000
193	A	235	LYS	1	0.851	0.940	50.289	0.040	0.040	0.000	0.000	0.000	0.000
194	A	236	LEU	0	-0.077	-0.036	50.421	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:43:ALA)