FMO DATABASE

FMODB ID: J3Y29

Calculation Name: 2AP3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AP3

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	196
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2034858.746943
FMO2-HF: Nuclear repulsion	1956440.373579
FMO2-HF: Total energy	-78418.373364
FMO2-MP2: Total energy	-78652.402893

3D Structure Molmil

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:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-1.356	3.657	1.077	-2.508	-3.583	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.031

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	MET	0	-0.019	-0.021	3.806	-1.481	0.505	0.002	-1.007	-0.981	0.006
4	A	4	GLY	0	0.034	0.032	2.950	0.348	1.140	0.076	-0.356	-0.513	0.001
5	A	5	ILE	0	-0.053	-0.020	3.103	0.778	1.726	0.209	-0.289	-0.868	-0.002
6	A	6	GLN	0	0.000	0.003	2.691	-0.873	0.414	0.790	-0.856	-1.221	-0.010
7	A	7	ARG	1	0.908	0.939	5.428	0.195	0.195	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.016	0.004	8.146	0.167	0.167	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.097	0.067	8.743	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.072	0.030	10.919	-0.081	-0.081	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.038	0.017	13.817	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.038	-0.030	12.519	-0.082	-0.082	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.014	-0.017	14.246	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.735	-0.863	16.656	0.248	0.248	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.981	0.992	16.838	-0.279	-0.279	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.832	0.926	18.800	-0.174	-0.174	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.794	-0.874	20.722	0.115	0.115	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.073	0.028	22.684	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.892	0.940	20.335	-0.130	-0.130	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.032	-0.010	25.177	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.023	-0.042	27.046	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.029	0.006	27.724	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.950	0.983	29.507	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.021	-0.018	30.274	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.026	0.011	33.140	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.788	-0.891	34.001	0.051	0.051	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.817	0.920	35.421	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.015	0.008	37.191	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.811	0.910	37.879	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.917	-0.971	38.201	0.031	0.031	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.864	-0.917	41.256	0.027	0.027	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.801	-0.857	43.465	0.041	0.041	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.906	-0.953	45.301	0.019	0.019	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.016	-0.005	46.889	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.033	0.020	47.851	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.935	0.966	47.498	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.024	-0.014	51.315	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.039	0.031	53.771	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.026	0.018	54.415	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.875	0.937	51.450	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.933	0.976	57.488	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.031	0.011	58.053	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.028	0.020	59.460	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.888	-0.948	61.357	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.044	-0.019	63.296	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.828	-0.920	63.075	0.019	0.019	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.852	-0.914	65.102	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.838	0.914	66.093	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.870	0.941	67.801	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.874	0.930	65.272	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.877	0.942	68.917	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.029	0.028	73.783	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.069	-0.052	74.447	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.934	-0.963	76.997	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.843	-0.936	79.713	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.075	-0.032	78.340	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.052	-0.028	80.619	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.049	0.029	83.799	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.955	0.966	85.874	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.815	-0.879	88.065	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.039	-0.007	87.630	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.020	-0.002	87.227	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.013	0.005	83.332	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.902	0.945	82.921	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.007	-0.003	82.426	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.834	0.894	77.799	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.068	0.048	78.575	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.002	-0.005	77.528	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.887	0.922	77.333	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.812	-0.888	75.077	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.031	-0.017	73.087	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.070	-0.029	72.363	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.863	0.920	69.867	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.021	0.014	68.338	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.012	-0.012	67.698	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.790	-0.875	66.757	0.017	0.017	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.841	-0.902	65.959	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.790	0.882	63.272	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.029	-0.013	61.901	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.840	0.898	61.389	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.849	-0.919	58.546	0.018	0.018	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.012	-0.016	55.619	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.775	-0.854	56.507	0.022	0.022	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.860	0.918	54.740	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.857	-0.918	51.758	0.030	0.030	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.793	-0.894	51.571	0.030	0.030	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.901	-0.954	51.744	0.027	0.027	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.060	-0.020	48.638	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.000	-0.007	46.852	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.943	0.975	46.868	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.873	0.926	43.121	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.012	-0.034	43.165	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.849	-0.918	42.111	0.051	0.051	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.052	-0.031	42.431	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.861	-0.925	39.802	0.040	0.040	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.040	-0.012	36.552	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.863	0.921	37.268	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.896	0.963	36.847	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.013	0.030	33.369	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.827	0.877	30.862	-0.102	-0.102	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.037	0.032	29.729	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.062	-0.047	25.773	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.028	-0.016	26.686	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.891	-0.936	27.203	0.125	0.125	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.048	-0.032	23.256	0.011	0.011	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.066	-0.007	21.809	0.014	0.014	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.861	-0.936	17.517	0.390	0.390	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.028	0.009	19.211	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.805	-0.901	21.107	0.232	0.232	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.041	-0.019	23.862	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.811	0.883	22.129	-0.191	-0.191	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.803	0.884	23.518	-0.236	-0.236	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.911	0.948	26.566	-0.174	-0.174	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.798	-0.879	27.121	0.157	0.157	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.003	-0.001	27.126	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.941	0.973	30.126	-0.141	-0.141	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.010	0.001	32.760	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.008	-0.002	31.867	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.813	-0.903	33.486	0.088	0.088	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.850	-0.918	35.976	0.083	0.083	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.062	-0.022	38.056	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.016	-0.002	36.191	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.835	0.902	36.872	-0.088	-0.088	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.819	-0.896	42.061	0.052	0.052	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.828	0.909	42.737	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.016	-0.032	41.041	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.850	0.921	46.209	-0.055	-0.055	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.004	-0.015	47.267	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.067	-0.039	48.776	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.034	0.028	50.495	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.946	-0.969	52.608	0.040	0.040	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.026	-0.026	53.020	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.021	0.013	54.470	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.920	0.965	56.233	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.031	-0.022	58.137	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.044	0.021	58.430	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.850	0.901	58.254	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.884	0.962	62.238	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.041	0.022	63.577	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.049	0.045	63.579	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.027	-0.028	65.200	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.070	-0.040	68.024	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.729	-0.842	68.067	0.019	0.019	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.860	0.908	70.355	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.090	-0.050	71.999	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.005	0.010	74.065	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.048	0.004	71.457	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.955	0.966	75.107	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.017	0.004	78.104	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.030	0.008	78.706	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.050	0.003	80.267	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.065	-0.027	82.302	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.024	0.009	85.163	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.875	-0.938	88.059	0.012	0.012	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.050	-0.008	84.192	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.059	0.019	85.559	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.032	-0.008	82.172	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.029	0.021	83.138	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.026	0.014	82.348	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.051	0.013	79.225	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ASN	0	0.021	0.026	78.457	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.932	-0.951	77.716	0.018	0.018	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.885	0.915	75.868	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.012	-0.003	74.109	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.954	0.997	72.928	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.028	-0.010	71.419	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.016	0.018	69.045	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.813	-0.900	68.100	0.022	0.022	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.042	-0.022	66.416	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.013	-0.040	65.241	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.024	-0.003	63.250	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.831	0.919	62.621	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.910	0.957	61.309	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.008	0.011	57.994	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.849	0.907	57.223	-0.031	-0.031	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.857	-0.919	56.882	0.037	0.037	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.033	-0.020	53.978	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.062	0.031	53.234	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.849	-0.900	52.411	0.035	0.035	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.828	0.907	50.632	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.049	0.030	47.273	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.019	-0.007	47.598	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.938	0.969	46.697	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.011	0.023	43.341	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.001	0.006	42.787	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.061	-0.043	41.931	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.914	0.974	39.669	-0.073	-0.073	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.015	-0.001	37.914	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.021	0.007	36.017	0.007	0.007	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.817	0.891	35.085	-0.093	-0.093	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.749	-0.871	34.284	0.098	0.098	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.860	0.926	32.289	-0.055	-0.055	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.039	-0.011	30.881	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.847	-0.902	29.936	0.113	0.113	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.019	-0.009	27.727	0.012	0.012	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-1.047	-1.010	26.205	0.121	0.121	0.000	0.000	0.000	0.000

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