FMO DATABASE

FMODB ID: QYQJY

Calculation Name: 2B34-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B34

Chain ID: A

ChEMBL ID:

UniProt ID: Q20062

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2113744.127353
FMO2-HF: Nuclear repulsion	2040409.437688
FMO2-HF: Total energy	-73334.689664
FMO2-MP2: Total energy	-73550.464089

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:8:ALA)

Summations of interaction energy for fragment #1(A:8: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.
-7.282	-2.173	3.606	-3.462	-5.253	-0.022

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.012

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	10	ILE	0	0.024	0.028	3.812	-1.254	0.627	-0.028	-0.880	-0.973	0.001
4	A	11	ASN	0	0.040	0.032	6.164	0.134	0.134	0.000	0.000	0.000	0.000
5	A	12	PRO	0	0.022	-0.008	9.629	-0.056	-0.056	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.046	-0.029	11.524	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	14	ASN	0	0.026	0.019	5.914	-0.202	-0.202	0.000	0.000	0.000	0.000
8	A	15	SER	0	0.014	-0.008	8.123	-0.163	-0.163	0.000	0.000	0.000	0.000
9	A	16	ALA	0	0.031	0.018	9.468	0.073	0.073	0.000	0.000	0.000	0.000
10	A	17	LEU	0	-0.052	-0.007	10.986	-0.077	-0.077	0.000	0.000	0.000	0.000
11	A	18	PHE	0	0.025	-0.017	13.203	0.040	0.040	0.000	0.000	0.000	0.000
12	A	19	VAL	0	0.020	-0.003	14.960	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	20	CYS	0	0.035	0.024	17.777	0.000	0.000	0.000	0.000	0.000	0.000
14	A	21	ASP	-1	-0.719	-0.845	19.610	-0.173	-0.173	0.000	0.000	0.000	0.000
15	A	22	LEU	0	0.034	0.028	20.383	0.007	0.007	0.000	0.000	0.000	0.000
16	A	23	GLN	0	-0.033	-0.042	24.070	0.000	0.000	0.000	0.000	0.000	0.000
17	A	24	GLU	-1	-0.841	-0.932	27.722	-0.084	-0.084	0.000	0.000	0.000	0.000
18	A	25	LYS	1	0.836	0.918	31.126	0.081	0.081	0.000	0.000	0.000	0.000
19	A	26	PHE	0	0.003	0.008	26.861	0.001	0.001	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.003	0.005	29.814	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	28	SER	0	-0.010	-0.003	30.890	0.000	0.000	0.000	0.000	0.000	0.000
22	A	29	ASN	0	-0.098	-0.053	31.173	0.005	0.005	0.000	0.000	0.000	0.000
23	A	30	ILE	0	0.016	0.008	24.988	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	31	LYS	1	0.848	0.933	26.046	0.128	0.128	0.000	0.000	0.000	0.000
25	A	32	TYR	0	0.044	0.034	24.772	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	33	PHE	0	0.066	0.049	25.427	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	34	PRO	0	0.027	0.004	26.084	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	35	GLU	-1	-0.819	-0.915	24.568	-0.125	-0.125	0.000	0.000	0.000	0.000
29	A	36	ILE	0	0.012	0.019	20.844	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	37	ILE	0	-0.006	0.019	21.691	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	38	THR	0	-0.023	-0.013	23.455	0.003	0.003	0.000	0.000	0.000	0.000
32	A	39	THR	0	-0.005	-0.014	18.293	0.009	0.009	0.000	0.000	0.000	0.000
33	A	40	SER	0	0.010	-0.020	18.639	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.767	0.875	19.530	0.088	0.088	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.876	0.942	19.427	0.137	0.137	0.000	0.000	0.000	0.000
36	A	43	LEU	0	0.011	0.001	13.434	0.002	0.002	0.000	0.000	0.000	0.000
37	A	44	ILE	0	0.002	0.016	16.947	0.003	0.003	0.000	0.000	0.000	0.000
38	A	45	ASP	-1	-0.783	-0.862	19.224	-0.078	-0.078	0.000	0.000	0.000	0.000
39	A	46	ALA	0	-0.002	-0.007	16.424	0.016	0.016	0.000	0.000	0.000	0.000
40	A	47	ALA	0	-0.003	-0.002	15.694	0.014	0.014	0.000	0.000	0.000	0.000
41	A	48	ARG	1	0.824	0.895	16.876	0.092	0.092	0.000	0.000	0.000	0.000
42	A	49	ILE	0	-0.086	-0.035	19.982	0.015	0.015	0.000	0.000	0.000	0.000
43	A	50	LEU	0	-0.051	-0.033	14.685	0.022	0.022	0.000	0.000	0.000	0.000
44	A	51	SER	0	-0.037	-0.008	17.028	0.017	0.017	0.000	0.000	0.000	0.000
45	A	52	ILE	0	-0.030	0.002	12.229	0.006	0.006	0.000	0.000	0.000	0.000
46	A	53	PRO	0	-0.003	-0.005	14.224	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	54	THR	0	-0.002	0.001	15.100	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	55	ILE	0	-0.008	-0.001	16.796	0.021	0.021	0.000	0.000	0.000	0.000
49	A	56	VAL	0	0.015	0.014	18.169	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.030	-0.023	20.235	0.004	0.004	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.747	-0.841	22.397	-0.103	-0.103	0.000	0.000	0.000	0.000
52	A	59	GLN	0	0.039	0.021	25.415	0.002	0.002	0.000	0.000	0.000	0.000
53	A	60	TYR	0	0.022	-0.003	26.942	0.009	0.009	0.000	0.000	0.000	0.000
54	A	61	PRO	0	0.100	0.041	29.178	0.003	0.003	0.000	0.000	0.000	0.000
55	A	62	LYS	1	0.905	0.975	31.505	0.069	0.069	0.000	0.000	0.000	0.000
56	A	63	GLY	0	-0.043	-0.019	34.029	0.004	0.004	0.000	0.000	0.000	0.000
57	A	64	LEU	0	-0.034	-0.027	28.722	0.003	0.003	0.000	0.000	0.000	0.000
58	A	65	GLY	0	0.019	0.025	31.493	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	66	HIS	0	-0.035	-0.034	29.724	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	67	THR	0	-0.056	-0.072	24.571	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	68	VAL	0	0.007	-0.002	26.854	0.009	0.009	0.000	0.000	0.000	0.000
62	A	69	PRO	0	0.041	0.014	27.672	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	70	THR	0	0.047	0.025	27.293	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.029	-0.006	22.434	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.891	0.936	24.572	0.090	0.090	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.903	-0.948	26.774	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	74	GLY	0	-0.019	0.002	24.577	0.006	0.006	0.000	0.000	0.000	0.000
68	A	75	LEU	0	-0.033	-0.006	21.602	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	76	ALA	0	0.015	0.004	21.140	0.011	0.011	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.925	-0.952	23.130	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	78	ASN	0	-0.038	-0.014	24.538	0.002	0.002	0.000	0.000	0.000	0.000
72	A	79	THR	0	-0.041	-0.031	21.177	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	80	PRO	0	-0.015	0.000	21.124	0.003	0.003	0.000	0.000	0.000	0.000
74	A	81	ILE	0	-0.010	-0.016	22.566	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	82	PHE	0	-0.011	-0.005	21.021	0.009	0.009	0.000	0.000	0.000	0.000
76	A	83	ASP	-1	-0.919	-0.954	24.944	-0.098	-0.098	0.000	0.000	0.000	0.000
77	A	84	LYS	1	0.774	0.878	21.385	0.170	0.170	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.006	-0.014	26.747	0.000	0.000	0.000	0.000	0.000	0.000
79	A	86	LYS	1	0.887	0.958	20.440	0.179	0.179	0.000	0.000	0.000	0.000
80	A	87	PHE	0	0.075	0.019	22.695	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	88	SER	0	-0.060	-0.053	18.338	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	89	MET	0	-0.007	-0.003	16.841	0.006	0.006	0.000	0.000	0.000	0.000
83	A	90	CYS	0	-0.046	0.007	15.616	0.005	0.005	0.000	0.000	0.000	0.000
84	A	91	ILE	0	-0.020	-0.004	18.218	0.014	0.014	0.000	0.000	0.000	0.000
85	A	92	PRO	0	0.076	0.026	20.830	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	93	PRO	0	0.006	0.004	22.169	0.003	0.003	0.000	0.000	0.000	0.000
87	A	94	THR	0	-0.051	-0.028	17.444	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.861	-0.928	17.343	-0.136	-0.136	0.000	0.000	0.000	0.000
89	A	96	ASP	-1	-0.847	-0.933	17.422	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	97	THR	0	-0.048	-0.027	14.835	0.016	0.016	0.000	0.000	0.000	0.000
91	A	98	LEU	0	0.011	-0.004	12.071	0.001	0.001	0.000	0.000	0.000	0.000
92	A	99	LYS	1	0.860	0.938	12.842	0.059	0.059	0.000	0.000	0.000	0.000
93	A	100	LYS	1	0.906	0.963	14.592	0.040	0.040	0.000	0.000	0.000	0.000
94	A	101	VAL	0	-0.070	-0.016	9.863	0.040	0.040	0.000	0.000	0.000	0.000
95	A	102	GLN	0	0.022	0.002	6.015	0.107	0.107	0.000	0.000	0.000	0.000
96	A	103	ASN	0	-0.026	-0.004	3.453	-1.329	-0.644	0.024	-0.265	-0.444	-0.002
97	A	104	VAL	0	0.028	0.019	6.045	0.172	0.172	0.000	0.000	0.000	0.000
98	A	105	ILE	0	-0.006	0.008	7.853	-0.130	-0.130	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.014	-0.003	9.724	0.093	0.093	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.001	0.000	12.435	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	108	GLY	0	0.026	0.010	15.817	0.013	0.013	0.000	0.000	0.000	0.000
102	A	109	ILE	0	-0.027	-0.038	19.148	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.872	-0.931	21.489	-0.169	-0.169	0.000	0.000	0.000	0.000
104	A	111	ALA	0	0.039	0.008	18.699	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	112	HIS	0	0.041	0.016	18.491	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	113	VAL	0	-0.027	-0.016	21.007	0.009	0.009	0.000	0.000	0.000	0.000
107	A	115	VAL	0	0.014	0.029	14.907	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.004	0.021	15.287	-0.047	-0.047	0.000	0.000	0.000	0.000
109	A	117	GLN	0	-0.016	-0.015	16.055	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	118	THR	0	0.002	-0.016	13.918	0.008	0.008	0.000	0.000	0.000	0.000
111	A	119	THR	0	-0.024	-0.026	10.815	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.015	-0.005	12.011	-0.058	-0.058	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.713	-0.816	13.916	-0.236	-0.236	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.030	-0.034	10.230	0.020	0.020	0.000	0.000	0.000	0.000
115	A	123	LEU	0	-0.022	-0.016	7.605	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.964	-0.968	10.284	-0.250	-0.250	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.778	0.886	12.721	0.255	0.255	0.000	0.000	0.000	0.000
118	A	126	GLY	0	-0.014	0.004	9.391	0.062	0.062	0.000	0.000	0.000	0.000
119	A	127	LEU	0	-0.077	-0.015	7.537	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	128	ASN	0	-0.034	-0.029	2.582	-3.451	-1.586	2.003	-1.646	-2.222	-0.018
121	A	129	VAL	0	0.015	0.007	4.582	0.220	0.232	-0.001	-0.009	-0.002	0.000
122	A	130	HIS	0	-0.014	-0.008	2.527	-0.381	0.182	0.486	-0.292	-0.757	-0.001
123	A	131	VAL	0	0.033	0.001	7.162	0.177	0.177	0.000	0.000	0.000	0.000
124	A	132	VAL	0	0.006	0.007	10.793	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	133	VAL	0	0.035	0.007	13.086	0.058	0.058	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.792	-0.869	15.403	-0.256	-0.256	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.029	-0.029	16.493	0.032	0.032	0.000	0.000	0.000	0.000
128	A	136	VAL	0	0.037	0.039	15.184	0.007	0.007	0.000	0.000	0.000	0.000
129	A	137	SER	0	0.002	-0.037	18.383	0.003	0.003	0.000	0.000	0.000	0.000
130	A	138	SER	0	0.011	-0.007	21.663	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	139	ARG	1	1.002	1.016	24.349	0.125	0.125	0.000	0.000	0.000	0.000
132	A	140	SER	0	-0.036	-0.015	27.236	0.009	0.009	0.000	0.000	0.000	0.000
133	A	141	HIS	0	0.111	0.032	25.504	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	142	THR	0	0.026	0.012	24.399	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	143	ASP	-1	-0.871	-0.943	24.027	-0.171	-0.171	0.000	0.000	0.000	0.000
136	A	144	ARG	1	0.793	0.882	19.711	0.212	0.212	0.000	0.000	0.000	0.000
137	A	145	HIS	0	-0.017	-0.005	19.674	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	146	PHE	0	0.032	-0.008	19.372	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	147	ALA	0	-0.010	0.031	18.363	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	148	PHE	0	0.055	0.010	14.814	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	149	LYS	1	0.874	0.939	14.383	0.277	0.277	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.012	-0.021	15.557	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	151	MET	0	-0.030	-0.002	12.130	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.850	-0.919	10.596	-0.532	-0.532	0.000	0.000	0.000	0.000
145	A	153	GLN	0	-0.095	-0.049	11.398	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	154	ALA	0	-0.020	0.000	12.311	0.010	0.010	0.000	0.000	0.000	0.000
147	A	155	GLY	0	0.018	0.019	8.393	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	156	ALA	0	-0.051	-0.017	6.602	-0.335	-0.335	0.000	0.000	0.000	0.000
149	A	157	ILE	0	-0.017	-0.016	2.395	-0.407	-0.304	1.122	-0.370	-0.855	-0.002
150	A	158	LEU	0	-0.032	0.000	6.780	0.142	0.142	0.000	0.000	0.000	0.000
151	A	159	THR	0	0.005	0.001	8.279	0.040	0.040	0.000	0.000	0.000	0.000
152	A	160	THR	0	0.049	0.012	10.338	0.075	0.075	0.000	0.000	0.000	0.000
153	A	161	SER	0	-0.020	-0.045	12.795	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.946	-0.973	14.720	-0.140	-0.140	0.000	0.000	0.000	0.000
155	A	163	ALA	0	0.019	0.011	11.258	0.024	0.024	0.000	0.000	0.000	0.000
156	A	164	THR	0	-0.033	-0.032	9.489	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	165	ILE	0	-0.024	-0.016	11.277	0.027	0.027	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.021	0.002	14.272	0.041	0.041	0.000	0.000	0.000	0.000
159	A	167	GLY	0	-0.022	-0.004	10.292	0.062	0.062	0.000	0.000	0.000	0.000
160	A	168	LEU	0	-0.059	-0.021	9.696	0.077	0.077	0.000	0.000	0.000	0.000
161	A	169	VAL	0	-0.012	-0.009	11.557	0.073	0.073	0.000	0.000	0.000	0.000
162	A	170	GLY	0	-0.024	-0.002	12.906	0.051	0.051	0.000	0.000	0.000	0.000
163	A	171	GLY	0	0.014	-0.008	13.704	0.031	0.031	0.000	0.000	0.000	0.000
164	A	172	SER	0	-0.035	-0.032	17.409	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	173	ASP	-1	-0.903	-0.949	20.628	0.084	0.084	0.000	0.000	0.000	0.000
166	A	174	HIS	0	-0.002	0.023	16.076	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	175	PRO	0	0.022	0.001	19.676	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.862	0.916	20.004	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	177	PHE	0	0.005	0.019	19.377	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	178	LYS	1	0.912	0.929	21.104	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	179	GLU	-1	-0.830	-0.903	22.888	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	180	VAL	0	0.043	0.012	17.850	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	181	GLN	0	0.042	0.031	20.725	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.914	0.953	22.446	0.023	0.023	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.023	-0.004	19.934	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	184	ILE	0	-0.030	-0.015	18.502	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	185	LEU	0	-0.029	0.012	21.965	0.004	0.004	0.000	0.000	0.000	0.000
178	A	186	THR	0	0.008	0.008	25.421	0.001	0.001	0.000	0.000	0.000	0.000
179	A	187	SER	0	0.080	0.037	22.454	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	188	ALA	0	-0.031	-0.005	20.171	0.007	0.007	0.000	0.000	0.000	0.000
181	A	189	PRO	0	-0.007	-0.009	22.154	0.003	0.003	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.835	-0.918	23.028	-0.166	-0.166	0.000	0.000	0.000	0.000
183	A	191	THR	0	-0.042	-0.016	21.282	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	192	GLY	0	0.036	0.019	23.602	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	193	LEU	0	-0.070	-0.027	17.910	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	194	VAL	0	0.001	0.007	20.610	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	195	PRO	0	-0.013	-0.009	22.145	0.013	0.013	0.000	0.000	0.000	0.000
188	A	196	LEU	0	-0.017	-0.001	25.343	0.004	0.004	0.000	0.000	0.000	0.000
189	A	197	SER	0	0.000	-0.009	27.964	0.001	0.001	0.000	0.000	0.000	0.000
190	A	198	LYN	0	0.015	0.006	29.838	0.005	0.005	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.002	0.018	33.289	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)