FMO DATABASE

FMODB ID: ZY2KN

Calculation Name: 5E1L-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E1L

Chain ID: A

ChEMBL ID:

UniProt ID: P75862

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	179
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1945289.173011
FMO2-HF: Nuclear repulsion	1871913.391359
FMO2-HF: Total energy	-73375.781652
FMO2-MP2: Total energy	-73581.278128

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:-9:ACE )

Summations of interaction energy for fragment #1(A:-9:ACE )

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.
12.705	-7.536	24.585	-0.68	-3.663	0

Interaction energy analysis for fragmet #1(A:-9:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : -0.051

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	-7	GLY	0	0.069	0.049	3.728	0.519	1.525	-0.005	-0.411	-0.591	0.000
4	A	-6	LEU	0	-0.066	-0.028	5.586	0.226	0.226	0.000	0.000	0.000	0.000
5	A	-5	VAL	0	0.037	0.032	9.162	-0.042	-0.042	0.000	0.000	0.000	0.000
6	A	-4	PRO	0	0.006	-0.004	11.329	0.069	0.069	0.000	0.000	0.000	0.000
7	A	-3	ARG	1	0.853	0.875	11.687	0.337	0.337	0.000	0.000	0.000	0.000
8	A	-2	GLY	0	0.189	0.150	13.048	0.018	0.018	0.000	0.000	0.000	0.000
9	A	-1	SER	0	-0.036	-0.056	15.072	0.021	0.021	0.000	0.000	0.000	0.000
10	A	0	HIS	0	0.023	0.003	14.138	0.027	0.027	0.000	0.000	0.000	0.000
11	A	1	MET	0	-0.039	0.007	15.424	0.014	0.014	0.000	0.000	0.000	0.000
12	A	2	ARG	1	0.890	0.943	17.108	0.128	0.128	0.000	0.000	0.000	0.000
13	A	3	ILE	0	-0.018	-0.019	13.161	0.010	0.010	0.000	0.000	0.000	0.000
14	A	4	LYS	1	1.001	1.009	17.380	0.051	0.051	0.000	0.000	0.000	0.000
15	A	5	PRO	0	0.005	0.007	18.586	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	6	ASP	-1	-0.915	-0.952	20.468	-0.062	-0.062	0.000	0.000	0.000	0.000
17	A	7	ASP	-1	-0.901	-0.969	22.662	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	8	ASN	0	-0.077	-0.031	23.728	0.001	0.001	0.000	0.000	0.000	0.000
19	A	9	TRP	0	-0.041	0.007	16.222	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	10	ARG	1	0.949	0.970	18.789	0.136	0.136	0.000	0.000	0.000	0.000
21	A	11	TRP	0	0.005	-0.002	13.017	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	12	TYR	0	-0.053	-0.044	15.375	0.017	0.017	0.000	0.000	0.000	0.000
23	A	13	TYR	0	0.015	-0.068	14.503	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	14	ASP	-1	-0.840	-0.917	13.800	-0.316	-0.316	0.000	0.000	0.000	0.000
25	A	15	GLU	-1	-0.944	-1.002	15.164	-0.165	-0.165	0.000	0.000	0.000	0.000
26	A	16	GLU	-1	-1.003	-0.979	15.473	-0.291	-0.291	0.000	0.000	0.000	0.000
27	A	17	HIS	0	-0.032	-0.028	11.088	-0.088	-0.088	0.000	0.000	0.000	0.000
28	A	18	ASP	-1	-0.823	-0.849	11.813	-0.197	-0.197	0.000	0.000	0.000	0.000
29	A	19	ARG	1	0.831	0.919	5.396	1.028	1.045	0.000	-0.007	-0.009	0.000
30	A	20	MET	0	-0.010	0.024	11.187	0.016	0.016	0.000	0.000	0.000	0.000
31	A	21	MET	0	-0.026	-0.011	10.493	-0.099	-0.099	0.000	0.000	0.000	0.000
32	A	22	LEU	0	-0.025	-0.010	12.316	0.066	0.066	0.000	0.000	0.000	0.000
33	A	23	ASP	-1	-0.885	-0.936	13.942	-0.213	-0.213	0.000	0.000	0.000	0.000
34	A	24	LEU	0	-0.023	-0.031	13.151	0.026	0.026	0.000	0.000	0.000	0.000
35	A	25	ALA	0	0.002	0.018	17.245	0.016	0.016	0.000	0.000	0.000	0.000
36	A	26	ASN	0	-0.013	-0.012	18.053	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	27	GLY	0	-0.013	-0.010	19.383	0.004	0.004	0.000	0.000	0.000	0.000
38	A	28	MET	0	-0.097	-0.033	13.245	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	29	LEU	0	0.055	0.032	13.235	0.029	0.029	0.000	0.000	0.000	0.000
40	A	30	PHE	0	0.008	-0.011	6.442	-0.094	-0.094	0.000	0.000	0.000	0.000
41	A	31	ARG	0	0.009	0.016	6.772	-0.525	-0.525	0.000	0.000	0.000	0.000
42	A	32	SER	0	-0.021	-0.015	6.015	-0.237	-0.237	0.000	0.000	0.000	0.000
43	A	33	ARG	0	-0.042	0.024	1.818	13.343	-9.968	23.257	1.522	-1.468	0.010
44	A	34	PHE	0	-0.045	-0.035	5.596	0.044	0.044	0.000	0.000	0.000	0.000
45	A	35	ALA	0	0.070	0.030	9.416	-0.064	-0.064	0.000	0.000	0.000	0.000
46	A	36	ARG	1	1.051	1.033	11.925	0.152	0.152	0.000	0.000	0.000	0.000
47	A	37	LYS	1	0.864	0.932	12.945	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	38	MET	0	-0.121	-0.064	9.824	0.038	0.038	0.000	0.000	0.000	0.000
49	A	39	LEU	0	0.022	0.033	12.890	0.024	0.024	0.000	0.000	0.000	0.000
50	A	40	THR	0	-0.008	-0.019	16.414	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	41	PRO	0	0.005	-0.029	19.702	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	42	ASP	-1	-0.875	-0.923	21.033	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	43	ALA	0	-0.050	-0.021	16.800	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	44	PHE	0	-0.076	-0.038	17.505	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	45	SER	0	-0.037	-0.017	20.773	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	46	PRO	0	-0.031	-0.013	20.753	0.003	0.003	0.000	0.000	0.000	0.000
57	A	47	ALA	0	0.036	0.032	20.817	0.011	0.011	0.000	0.000	0.000	0.000
58	A	48	GLY	0	0.013	0.010	20.990	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	49	PHE	0	-0.009	0.014	16.350	0.009	0.009	0.000	0.000	0.000	0.000
60	A	50	CYS	0	-0.004	0.017	20.992	0.003	0.003	0.000	0.000	0.000	0.000
61	A	51	VAL	0	0.061	0.001	22.776	0.003	0.003	0.000	0.000	0.000	0.000
62	A	52	ASP	-1	-0.889	-0.940	23.633	0.026	0.026	0.000	0.000	0.000	0.000
63	A	53	ASP	-1	-0.745	-0.883	18.873	0.014	0.014	0.000	0.000	0.000	0.000
64	A	54	ALA	0	-0.006	-0.006	19.194	0.007	0.007	0.000	0.000	0.000	0.000
65	A	55	ALA	0	-0.019	-0.010	20.979	0.007	0.007	0.000	0.000	0.000	0.000
66	A	56	LEU	0	-0.003	-0.001	18.086	0.012	0.012	0.000	0.000	0.000	0.000
67	A	57	TYR	0	-0.007	-0.002	14.287	0.015	0.015	0.000	0.000	0.000	0.000
68	A	58	PHE	0	0.013	-0.018	17.564	0.011	0.011	0.000	0.000	0.000	0.000
69	A	59	SER	0	-0.038	0.003	20.251	0.011	0.011	0.000	0.000	0.000	0.000
70	A	60	PHE	0	0.025	-0.002	15.070	0.015	0.015	0.000	0.000	0.000	0.000
71	A	61	GLU	-1	-0.928	-0.966	15.924	0.068	0.068	0.000	0.000	0.000	0.000
72	A	62	GLU	-1	-1.007	-1.016	16.919	0.079	0.079	0.000	0.000	0.000	0.000
73	A	63	LYS	1	0.906	0.977	17.749	-0.116	-0.116	0.000	0.000	0.000	0.000
74	A	64	CYS	0	0.002	0.010	13.915	0.031	0.031	0.000	0.000	0.000	0.000
75	A	65	ARG	1	0.910	0.963	15.817	-0.064	-0.064	0.000	0.000	0.000	0.000
76	A	66	ASP	-1	-0.897	-0.945	18.017	0.109	0.109	0.000	0.000	0.000	0.000
77	A	67	PHE	0	-0.036	-0.016	12.971	0.014	0.014	0.000	0.000	0.000	0.000
78	A	68	ASN	0	-0.016	-0.009	14.996	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	69	LEU	0	-0.028	-0.014	9.095	0.053	0.053	0.000	0.000	0.000	0.000
80	A	70	SER	0	0.000	-0.005	9.430	-0.089	-0.089	0.000	0.000	0.000	0.000
81	A	71	LYS	1	0.974	0.956	11.609	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	72	GLU	-1	-0.888	-0.933	7.279	-0.514	-0.514	0.000	0.000	0.000	0.000
83	A	73	GLN	0	0.058	0.021	6.321	-0.076	-0.076	0.000	0.000	0.000	0.000
84	A	74	LYS	1	0.861	0.950	8.062	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	75	ALA	0	0.014	0.018	10.902	0.015	0.015	0.000	0.000	0.000	0.000
86	A	76	GLU	-1	-0.833	-0.936	3.032	-1.570	-0.438	0.432	-0.943	-0.621	-0.008
87	A	77	LEU	0	-0.035	-0.012	7.203	0.070	0.070	0.000	0.000	0.000	0.000
88	A	78	VAL	0	-0.005	0.000	8.227	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	79	LEU	0	0.017	0.004	9.388	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	80	ASN	0	0.018	0.004	4.636	-0.077	-0.078	0.000	-0.002	0.003	0.000
91	A	81	ALA	0	0.017	0.013	8.665	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	82	LEU	0	-0.022	-0.010	11.864	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	83	VAL	0	-0.001	0.011	10.568	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	84	ALA	0	-0.056	-0.040	11.574	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	85	ILE	0	-0.003	-0.006	13.192	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	86	ARG	1	0.855	0.934	15.947	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	87	TYR	0	0.022	0.003	14.986	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	88	LEU	0	-0.031	0.018	12.131	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	89	LYS	1	0.867	0.943	15.618	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	90	PRO	0	0.040	0.030	17.511	0.023	0.023	0.000	0.000	0.000	0.000
101	A	91	GLN	0	-0.028	-0.023	15.134	0.011	0.011	0.000	0.000	0.000	0.000
102	A	92	MET	0	-0.006	-0.012	18.532	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	93	PRO	0	-0.003	-0.015	19.321	0.022	0.022	0.000	0.000	0.000	0.000
104	A	94	LYS	1	0.915	0.964	15.192	-0.267	-0.267	0.000	0.000	0.000	0.000
105	A	95	SER	0	0.041	-0.011	20.456	0.001	0.001	0.000	0.000	0.000	0.000
106	A	96	TRP	0	0.006	0.008	22.592	0.002	0.002	0.000	0.000	0.000	0.000
107	A	97	HIS	0	0.019	0.014	18.880	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	98	PHE	0	-0.008	0.009	16.224	0.014	0.014	0.000	0.000	0.000	0.000
109	A	99	VAL	0	0.078	0.039	21.939	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	100	SER	0	-0.104	-0.054	24.685	0.005	0.005	0.000	0.000	0.000	0.000
111	A	101	HIS	0	0.001	-0.020	24.169	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	102	GLY	0	-0.018	0.018	29.161	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	103	GLU	-1	-0.925	-0.962	30.813	0.090	0.090	0.000	0.000	0.000	0.000
114	A	104	MET	0	-0.054	-0.031	28.038	0.008	0.008	0.000	0.000	0.000	0.000
115	A	105	TRP	0	-0.005	0.006	21.479	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	106	VAL	0	-0.013	-0.024	26.086	0.006	0.006	0.000	0.000	0.000	0.000
117	A	107	PRO	0	-0.024	0.015	21.428	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	108	MET	0	0.012	-0.014	23.076	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	109	PRO	0	0.002	-0.001	19.550	0.016	0.016	0.000	0.000	0.000	0.000
120	A	110	GLY	0	-0.047	-0.033	17.913	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	111	ASP	-1	-0.854	-0.924	18.677	0.149	0.149	0.000	0.000	0.000	0.000
122	A	112	ALA	0	-0.007	0.000	17.240	0.031	0.031	0.000	0.000	0.000	0.000
123	A	113	ALA	0	-0.020	-0.017	17.173	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	114	CYS	0	-0.045	-0.005	17.303	0.038	0.038	0.000	0.000	0.000	0.000
125	A	115	VAL	0	0.009	0.014	16.841	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	116	TRP	0	0.036	0.014	19.082	0.015	0.015	0.000	0.000	0.000	0.000
127	A	117	LEU	0	-0.024	-0.010	16.463	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	118	SER	0	-0.017	-0.017	20.524	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	119	ASP	-1	-0.937	-0.971	21.732	0.150	0.150	0.000	0.000	0.000	0.000
130	A	120	THR	0	0.002	0.000	19.807	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	121	HIS	0	-0.015	-0.001	23.019	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	122	GLU	-1	-0.929	-0.966	15.669	0.296	0.296	0.000	0.000	0.000	0.000
133	A	123	GLN	0	-0.031	-0.022	18.670	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	124	VAL	0	-0.033	-0.016	13.308	0.034	0.034	0.000	0.000	0.000	0.000
135	A	125	ASN	0	0.012	-0.008	13.817	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	126	LEU	0	-0.038	-0.032	12.671	0.103	0.103	0.000	0.000	0.000	0.000
137	A	127	LEU	0	0.027	0.024	11.879	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	128	VAL	0	0.013	0.005	14.018	0.023	0.023	0.000	0.000	0.000	0.000
139	A	129	VAL	0	-0.026	-0.025	12.897	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	130	GLU	-1	-0.913	-0.961	16.276	0.100	0.100	0.000	0.000	0.000	0.000
141	A	131	SER	0	-0.009	-0.017	19.449	0.016	0.016	0.000	0.000	0.000	0.000
142	A	132	GLY	0	0.031	0.020	22.285	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	133	GLU	-1	-0.918	-0.964	25.005	0.085	0.085	0.000	0.000	0.000	0.000
144	A	134	ASN	0	-0.009	-0.023	26.942	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	135	ALA	0	-0.022	-0.011	21.876	0.006	0.006	0.000	0.000	0.000	0.000
146	A	136	ALA	0	0.053	0.052	19.650	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	137	LEU	0	-0.042	-0.018	14.634	0.019	0.019	0.000	0.000	0.000	0.000
148	A	138	CYS	0	-0.011	-0.001	14.348	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	139	LEU	0	0.003	0.005	8.589	0.015	0.015	0.000	0.000	0.000	0.000
150	A	140	LEU	0	-0.028	0.002	7.171	-0.112	-0.112	0.000	0.000	0.000	0.000
151	A	141	ALA	0	0.028	0.012	8.320	0.183	0.183	0.000	0.000	0.000	0.000
152	A	142	GLN	0	0.042	0.025	9.327	-0.217	-0.217	0.000	0.000	0.000	0.000
153	A	143	PRO	0	0.016	-0.002	6.392	0.288	0.288	0.000	0.000	0.000	0.000
154	A	144	CYS	0	-0.036	-0.027	5.902	0.511	0.511	0.000	0.000	0.000	0.000
155	A	145	VAL	0	0.063	0.041	8.040	-0.158	-0.158	0.000	0.000	0.000	0.000
156	A	146	VAL	0	0.005	0.012	10.223	0.045	0.045	0.000	0.000	0.000	0.000
157	A	147	ILE	0	0.044	0.015	12.839	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	148	ALA	0	-0.022	-0.018	15.010	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	149	GLY	0	-0.007	0.003	16.530	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	150	ARG	1	0.918	0.967	11.218	-0.268	-0.268	0.000	0.000	0.000	0.000
161	A	151	ALA	0	0.012	0.005	8.830	0.020	0.020	0.000	0.000	0.000	0.000
162	A	152	MET	0	-0.055	-0.024	7.230	-0.109	-0.109	0.000	0.000	0.000	0.000
163	A	153	GLN	0	0.003	-0.018	2.500	-0.606	-0.458	0.853	-0.557	-0.444	0.000
164	A	154	LEU	0	-0.029	-0.014	3.840	-0.312	-0.245	0.003	-0.051	-0.019	0.000
165	A	155	GLY	0	-0.021	-0.012	3.331	0.615	1.316	0.045	-0.231	-0.514	-0.002
166	A	156	ASP	-1	-0.788	-0.874	5.576	1.139	1.139	0.000	0.000	0.000	0.000
167	A	157	ALA	0	0.010	-0.001	6.996	-0.139	-0.139	0.000	0.000	0.000	0.000
168	A	158	ILE	0	-0.069	-0.041	10.621	-0.038	-0.038	0.000	0.000	0.000	0.000
169	A	159	LYS	1	0.933	0.992	13.817	-0.147	-0.147	0.000	0.000	0.000	0.000
170	A	160	ILE	0	-0.037	-0.019	15.783	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	161	MET	0	0.000	0.001	19.593	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	162	ASN	0	0.090	0.013	23.086	0.023	0.023	0.000	0.000	0.000	0.000
173	A	163	ASP	-1	-0.837	-0.900	24.666	0.123	0.123	0.000	0.000	0.000	0.000
174	A	164	ARG	1	0.785	0.888	22.023	-0.137	-0.137	0.000	0.000	0.000	0.000
175	A	165	LEU	0	-0.040	-0.006	18.666	0.015	0.015	0.000	0.000	0.000	0.000
176	A	166	LYS	1	0.930	0.975	22.035	-0.134	-0.134	0.000	0.000	0.000	0.000
177	A	167	PRO	0	0.023	0.027	21.739	0.020	0.020	0.000	0.000	0.000	0.000
178	A	168	GLN	0	0.005	-0.030	16.886	0.030	0.030	0.000	0.000	0.000	0.000
179	A	169	NME	0	-0.011	0.007	21.840	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-9:ACE )