FMO DATABASE

FMODB ID: 3J4LL

Calculation Name: 2AUA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AUA

Chain ID: A

ChEMBL ID:

UniProt ID: Q81DM5

Base Structure: X-ray

Registration Date: 2023-09-23

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2371897.486984
FMO2-HF: Nuclear repulsion	2286822.192735
FMO2-HF: Total energy	-85075.294249
FMO2-MP2: Total energy	-85324.726764

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:-11:LEU)

Summations of interaction energy for fragment #1(A:-11:LEU)

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.
-2.034	2.15	1.305	-1.665	-3.824	0.004

Interaction energy analysis for fragmet #1(A:-11:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.014

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	-9	THR	0	-0.028	-0.009	2.359	-2.542	0.870	1.288	-1.530	-3.170	0.004
4	A	-8	GLU	-1	-0.895	-0.946	4.373	0.066	0.299	-0.001	-0.025	-0.207	0.000
5	A	-7	ASN	0	-0.058	-0.034	7.485	0.289	0.289	0.000	0.000	0.000	0.000
6	A	-6	LEU	0	-0.014	-0.009	3.490	-0.510	0.029	0.018	-0.110	-0.447	0.000
7	A	-5	TYR	0	0.026	0.017	7.071	0.090	0.090	0.000	0.000	0.000	0.000
8	A	-4	PHE	0	-0.070	-0.044	10.730	-0.068	-0.068	0.000	0.000	0.000	0.000
9	A	-3	GLN	0	0.010	0.024	12.248	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	-2	SER	0	0.015	-0.003	12.448	0.107	0.107	0.000	0.000	0.000	0.000
11	A	-1	ASN	0	-0.060	-0.036	9.941	0.151	0.151	0.000	0.000	0.000	0.000
12	A	0	ALA	0	-0.007	0.000	13.347	0.026	0.026	0.000	0.000	0.000	0.000
13	A	1	MET	0	0.004	0.005	16.830	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	2	ASN	0	-0.020	-0.025	19.303	0.020	0.020	0.000	0.000	0.000	0.000
15	A	3	GLU	-1	-0.906	-0.929	20.465	0.122	0.122	0.000	0.000	0.000	0.000
16	A	4	THR	0	-0.048	-0.023	22.536	0.012	0.012	0.000	0.000	0.000	0.000
17	A	5	GLU	-1	-0.795	-0.880	24.394	0.102	0.102	0.000	0.000	0.000	0.000
18	A	6	PHE	0	-0.060	-0.027	26.999	0.000	0.000	0.000	0.000	0.000	0.000
19	A	7	TYR	0	-0.008	-0.007	30.770	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	8	ALA	0	-0.006	0.009	34.098	0.003	0.003	0.000	0.000	0.000	0.000
21	A	9	TYR	0	0.003	0.010	36.614	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	10	HIS	0	-0.007	-0.010	39.149	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	11	ILE	0	0.032	0.027	41.152	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	12	VAL	0	0.002	0.016	42.418	0.000	0.000	0.000	0.000	0.000	0.000
25	A	13	THR	0	0.027	0.000	44.869	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	14	ARG	1	0.906	0.955	44.072	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	15	LYS	1	0.984	0.972	44.114	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	16	LYS	1	0.832	0.915	43.858	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	17	MET	0	-0.009	0.020	39.295	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	18	HIS	0	-0.031	-0.011	37.918	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	19	ILE	0	0.012	-0.013	37.072	0.001	0.001	0.000	0.000	0.000	0.000
32	A	20	GLY	0	0.022	0.009	34.016	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	21	GLN	0	-0.030	0.003	33.532	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	22	MET	0	0.022	0.011	28.019	0.004	0.004	0.000	0.000	0.000	0.000
35	A	23	ILE	0	-0.076	-0.054	31.877	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	24	PRO	0	-0.002	0.014	28.981	0.005	0.005	0.000	0.000	0.000	0.000
37	A	25	PHE	0	-0.002	-0.007	29.433	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	26	ASN	0	0.037	0.010	24.142	0.002	0.002	0.000	0.000	0.000	0.000
39	A	27	LYS	1	0.888	0.940	22.488	0.004	0.004	0.000	0.000	0.000	0.000
40	A	28	ASN	0	-0.015	0.002	26.803	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	29	GLN	0	0.061	0.050	28.177	0.001	0.001	0.000	0.000	0.000	0.000
42	A	30	HIS	0	0.080	0.063	32.337	0.003	0.003	0.000	0.000	0.000	0.000
43	A	31	ASN	0	-0.007	-0.008	35.921	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	32	THR	0	-0.015	-0.028	38.147	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	33	LEU	0	-0.010	0.007	41.164	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	34	TYR	0	0.037	0.013	39.106	0.001	0.001	0.000	0.000	0.000	0.000
47	A	35	HIS	0	-0.046	-0.040	39.027	0.000	0.000	0.000	0.000	0.000	0.000
48	A	36	PHE	0	-0.075	-0.035	42.959	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	37	PHE	0	-0.018	-0.029	45.028	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	38	PHE	0	-0.017	-0.014	41.661	0.000	0.000	0.000	0.000	0.000	0.000
51	A	39	GLU	-1	-0.853	-0.900	41.037	0.008	0.008	0.000	0.000	0.000	0.000
52	A	40	ARG	1	0.838	0.947	45.363	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	41	GLU	-1	-0.857	-0.924	48.838	0.007	0.007	0.000	0.000	0.000	0.000
54	A	42	GLN	0	-0.074	-0.038	52.028	0.000	0.000	0.000	0.000	0.000	0.000
55	A	43	LEU	0	0.011	0.020	54.844	0.000	0.000	0.000	0.000	0.000	0.000
56	A	44	ASN	0	-0.069	-0.053	58.136	0.000	0.000	0.000	0.000	0.000	0.000
57	A	45	ALA	0	0.013	-0.018	61.168	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	46	ASN	0	-0.110	-0.046	63.509	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	47	GLY	0	-0.018	0.001	59.129	0.000	0.000	0.000	0.000	0.000	0.000
60	A	48	GLU	-1	-0.840	-0.902	58.375	0.005	0.005	0.000	0.000	0.000	0.000
61	A	49	ASP	-1	-0.736	-0.885	55.542	0.009	0.009	0.000	0.000	0.000	0.000
62	A	50	GLY	0	0.014	-0.017	57.062	0.000	0.000	0.000	0.000	0.000	0.000
63	A	51	ILE	0	0.007	0.005	54.800	0.000	0.000	0.000	0.000	0.000	0.000
64	A	52	GLN	0	-0.003	0.016	58.082	0.000	0.000	0.000	0.000	0.000	0.000
65	A	53	ILE	0	0.013	0.006	60.100	0.000	0.000	0.000	0.000	0.000	0.000
66	A	54	LEU	0	-0.011	-0.008	59.583	0.000	0.000	0.000	0.000	0.000	0.000
67	A	55	ASN	0	-0.045	-0.038	59.587	0.000	0.000	0.000	0.000	0.000	0.000
68	A	56	ASN	0	-0.070	-0.019	63.520	0.000	0.000	0.000	0.000	0.000	0.000
69	A	57	HIS	0	-0.072	-0.052	65.954	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	58	TYR	0	-0.077	-0.034	66.108	0.000	0.000	0.000	0.000	0.000	0.000
71	A	59	LYS	1	0.895	0.930	68.011	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	60	ASN	0	-0.046	-0.028	71.226	0.000	0.000	0.000	0.000	0.000	0.000
73	A	61	ASP	-1	-0.865	-0.906	70.421	0.010	0.010	0.000	0.000	0.000	0.000
74	A	62	GLU	-1	-0.897	-0.929	71.723	0.009	0.009	0.000	0.000	0.000	0.000
75	A	63	LEU	0	-0.018	-0.021	65.336	0.000	0.000	0.000	0.000	0.000	0.000
76	A	64	HIS	0	-0.040	-0.010	69.854	0.000	0.000	0.000	0.000	0.000	0.000
77	A	65	ILE	0	-0.013	-0.005	65.374	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	66	ASN	0	0.000	-0.011	69.264	0.000	0.000	0.000	0.000	0.000	0.000
79	A	67	ASN	0	-0.003	-0.015	68.662	0.000	0.000	0.000	0.000	0.000	0.000
80	A	68	GLU	-1	-0.838	-0.914	63.862	0.005	0.005	0.000	0.000	0.000	0.000
81	A	69	ASN	0	0.072	0.043	64.078	0.000	0.000	0.000	0.000	0.000	0.000
82	A	70	ALA	0	0.033	0.021	63.760	0.001	0.001	0.000	0.000	0.000	0.000
83	A	71	LYS	1	0.967	0.983	61.066	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	72	VAL	0	-0.003	0.006	58.678	0.001	0.001	0.000	0.000	0.000	0.000
85	A	73	VAL	0	0.023	0.015	58.931	0.001	0.001	0.000	0.000	0.000	0.000
86	A	74	ILE	0	-0.019	-0.002	59.085	0.001	0.001	0.000	0.000	0.000	0.000
87	A	75	SER	0	-0.030	-0.025	56.771	0.001	0.001	0.000	0.000	0.000	0.000
88	A	76	TYR	0	0.036	0.022	52.162	0.001	0.001	0.000	0.000	0.000	0.000
89	A	77	MET	0	0.003	0.018	54.146	0.001	0.001	0.000	0.000	0.000	0.000
90	A	78	ASP	-1	-0.834	-0.914	54.317	0.019	0.019	0.000	0.000	0.000	0.000
91	A	79	GLN	0	-0.072	-0.050	48.703	0.001	0.001	0.000	0.000	0.000	0.000
92	A	80	THR	0	0.041	0.007	49.816	0.001	0.001	0.000	0.000	0.000	0.000
93	A	81	ILE	0	-0.035	-0.007	49.595	0.002	0.002	0.000	0.000	0.000	0.000
94	A	82	ARG	1	0.802	0.880	48.707	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	83	ALA	0	0.047	0.023	45.712	0.002	0.002	0.000	0.000	0.000	0.000
96	A	84	ALA	0	-0.015	0.004	44.825	0.002	0.002	0.000	0.000	0.000	0.000
97	A	85	ARG	1	0.794	0.888	44.963	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	86	GLU	-1	-0.720	-0.840	41.612	0.040	0.040	0.000	0.000	0.000	0.000
99	A	87	THR	0	-0.010	-0.009	40.658	0.002	0.002	0.000	0.000	0.000	0.000
100	A	88	ILE	0	-0.056	-0.023	40.181	0.003	0.003	0.000	0.000	0.000	0.000
101	A	89	VAL	0	0.013	-0.001	39.181	0.003	0.003	0.000	0.000	0.000	0.000
102	A	90	GLU	-1	-0.735	-0.810	33.858	0.061	0.061	0.000	0.000	0.000	0.000
103	A	91	MET	0	-0.035	-0.022	35.658	0.003	0.003	0.000	0.000	0.000	0.000
104	A	92	VAL	0	-0.024	-0.025	35.933	0.004	0.004	0.000	0.000	0.000	0.000
105	A	93	ARG	1	0.811	0.909	29.607	-0.070	-0.070	0.000	0.000	0.000	0.000
106	A	94	LEU	0	-0.025	-0.025	30.740	0.006	0.006	0.000	0.000	0.000	0.000
107	A	95	GLN	0	-0.074	-0.031	31.095	0.005	0.005	0.000	0.000	0.000	0.000
108	A	96	GLU	-1	-0.860	-0.907	32.249	0.071	0.071	0.000	0.000	0.000	0.000
109	A	97	PHE	0	-0.044	-0.019	31.387	0.002	0.002	0.000	0.000	0.000	0.000
110	A	98	PRO	0	-0.003	0.011	27.320	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	99	GLU	-1	-0.886	-0.953	26.757	0.115	0.115	0.000	0.000	0.000	0.000
112	A	100	TYR	0	-0.022	0.002	27.732	0.001	0.001	0.000	0.000	0.000	0.000
113	A	101	PRO	0	-0.010	0.001	30.771	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	102	SER	0	0.021	-0.011	31.765	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	103	ARG	1	0.854	0.881	33.957	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	104	LEU	0	-0.032	-0.004	36.277	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	105	SER	0	-0.061	-0.057	32.019	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	106	CYS	0	-0.070	-0.010	32.580	0.004	0.004	0.000	0.000	0.000	0.000
119	A	107	LEU	0	-0.005	0.012	34.567	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	108	TYR	0	-0.022	-0.021	36.555	0.004	0.004	0.000	0.000	0.000	0.000
121	A	109	ALA	0	-0.032	-0.014	37.610	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	110	ALA	0	0.014	0.006	39.720	0.001	0.001	0.000	0.000	0.000	0.000
123	A	111	LYS	1	0.889	0.923	38.343	-0.066	-0.066	0.000	0.000	0.000	0.000
124	A	112	SER	0	-0.029	-0.045	39.250	0.001	0.001	0.000	0.000	0.000	0.000
125	A	113	TYR	0	0.015	-0.024	41.776	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	114	GLU	-1	-0.842	-0.913	44.259	0.040	0.040	0.000	0.000	0.000	0.000
127	A	115	ASP	-1	-0.817	-0.899	43.772	0.047	0.047	0.000	0.000	0.000	0.000
128	A	116	ALA	0	-0.002	0.001	43.820	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	117	LEU	0	0.009	0.001	45.724	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	118	LYS	1	0.808	0.903	47.591	-0.044	-0.044	0.000	0.000	0.000	0.000
131	A	119	TRP	0	-0.020	-0.019	44.734	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	120	LYS	1	0.816	0.907	48.972	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	121	ALA	0	0.016	0.010	50.689	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	122	LEU	0	-0.015	0.002	50.705	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	123	PHE	0	-0.013	-0.026	46.767	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	124	ASP	-1	-0.771	-0.860	52.984	0.020	0.020	0.000	0.000	0.000	0.000
137	A	125	SER	0	-0.103	-0.041	56.010	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	126	TYR	0	-0.039	-0.033	55.255	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	127	ASN	0	-0.096	-0.044	57.355	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	128	ARG	1	0.896	0.964	48.332	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	129	GLU	-1	-0.878	-0.936	52.901	0.015	0.015	0.000	0.000	0.000	0.000
142	A	130	VAL	0	-0.045	-0.029	48.540	0.001	0.001	0.000	0.000	0.000	0.000
143	A	131	LEU	0	-0.080	-0.037	47.499	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	132	GLN	0	-0.018	-0.031	44.401	0.000	0.000	0.000	0.000	0.000	0.000
145	A	133	ILE	0	-0.011	0.015	44.140	0.001	0.001	0.000	0.000	0.000	0.000
146	A	134	VAL	0	-0.034	-0.017	39.787	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	135	LYS	1	0.831	0.912	37.377	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	136	LEU	0	-0.021	-0.020	34.489	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	137	ARG	1	0.835	0.891	26.109	-0.081	-0.081	0.000	0.000	0.000	0.000
150	A	138	VAL	0	-0.006	-0.005	28.856	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	139	ILE	0	0.019	0.014	22.837	0.008	0.008	0.000	0.000	0.000	0.000
152	A	140	GLY	0	0.035	0.007	25.158	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	141	SER	0	-0.029	-0.006	26.136	0.012	0.012	0.000	0.000	0.000	0.000
154	A	142	SER	0	0.026	-0.018	28.531	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	143	PHE	0	0.011	0.014	32.170	0.005	0.005	0.000	0.000	0.000	0.000
156	A	144	GLU	-1	-0.840	-0.885	34.875	0.065	0.065	0.000	0.000	0.000	0.000
157	A	145	GLY	0	0.041	0.033	38.286	0.001	0.001	0.000	0.000	0.000	0.000
158	A	146	ASP	-1	-0.683	-0.831	40.723	0.042	0.042	0.000	0.000	0.000	0.000
159	A	147	GLY	0	0.046	0.015	44.380	0.000	0.000	0.000	0.000	0.000	0.000
160	A	148	ASN	0	-0.066	-0.047	46.016	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	149	LEU	0	-0.062	-0.025	44.081	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	150	LEU	0	-0.037	0.010	42.527	0.001	0.001	0.000	0.000	0.000	0.000
163	A	151	PRO	0	-0.019	-0.014	44.817	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	152	LYS	1	0.855	0.930	47.972	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	153	GLU	-1	-0.891	-0.945	50.832	0.028	0.028	0.000	0.000	0.000	0.000
166	A	154	ASP	-1	-0.826	-0.920	53.280	0.027	0.027	0.000	0.000	0.000	0.000
167	A	155	GLY	0	0.032	0.008	53.886	0.000	0.000	0.000	0.000	0.000	0.000
168	A	156	ILE	0	-0.060	-0.007	51.069	0.000	0.000	0.000	0.000	0.000	0.000
169	A	157	PRO	0	0.028	-0.001	51.881	0.000	0.000	0.000	0.000	0.000	0.000
170	A	158	PHE	0	0.101	0.027	46.732	0.002	0.002	0.000	0.000	0.000	0.000
171	A	159	SER	0	0.005	0.008	46.534	0.001	0.001	0.000	0.000	0.000	0.000
172	A	160	GLN	0	0.058	0.021	46.927	0.001	0.001	0.000	0.000	0.000	0.000
173	A	161	LYS	1	0.795	0.910	47.057	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	162	ILE	0	0.028	0.011	41.758	0.002	0.002	0.000	0.000	0.000	0.000
175	A	163	GLU	-1	-0.981	-0.986	42.897	0.046	0.046	0.000	0.000	0.000	0.000
176	A	164	GLN	0	-0.007	-0.018	44.249	0.002	0.002	0.000	0.000	0.000	0.000
177	A	165	ALA	0	0.050	0.030	41.112	0.002	0.002	0.000	0.000	0.000	0.000
178	A	166	ARG	1	0.839	0.898	39.082	-0.056	-0.056	0.000	0.000	0.000	0.000
179	A	167	LYS	1	0.897	0.937	40.183	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	168	TYR	0	0.015	0.016	38.985	0.002	0.002	0.000	0.000	0.000	0.000
181	A	169	TRP	0	-0.009	-0.021	35.539	0.002	0.002	0.000	0.000	0.000	0.000
182	A	170	LYS	1	0.884	0.948	36.963	-0.065	-0.065	0.000	0.000	0.000	0.000
183	A	171	GLY	0	0.046	0.048	38.656	0.003	0.003	0.000	0.000	0.000	0.000
184	A	172	ASN	0	-0.076	-0.042	40.298	0.000	0.000	0.000	0.000	0.000	0.000
185	A	173	ILE	0	-0.021	-0.016	42.640	0.002	0.002	0.000	0.000	0.000	0.000
186	A	174	ARG	1	0.756	0.853	45.323	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	175	ASN	0	-0.034	-0.028	43.829	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	176	GLU	-1	-0.812	-0.890	45.724	0.042	0.042	0.000	0.000	0.000	0.000
189	A	177	LEU	0	0.008	0.001	46.074	0.001	0.001	0.000	0.000	0.000	0.000
190	A	178	PRO	0	-0.005	0.010	41.330	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	179	GLU	-1	-0.863	-0.934	41.205	0.040	0.040	0.000	0.000	0.000	0.000
192	A	180	LEU	0	-0.042	-0.024	35.402	0.003	0.003	0.000	0.000	0.000	0.000
193	A	181	LEU	0	-0.001	-0.005	35.251	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	182	ILE	0	0.018	0.001	32.521	0.006	0.006	0.000	0.000	0.000	0.000
195	A	183	ASN	0	0.042	0.022	27.964	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	184	GLY	0	0.044	0.009	26.278	0.007	0.007	0.000	0.000	0.000	0.000
197	A	185	GLU	-1	-0.891	-0.960	24.839	0.021	0.021	0.000	0.000	0.000	0.000
198	A	186	ILE	0	-0.027	-0.007	27.454	0.006	0.006	0.000	0.000	0.000	0.000
199	A	187	GLU	-1	-0.853	-0.932	30.508	0.032	0.032	0.000	0.000	0.000	0.000
200	A	188	VAL	0	-0.023	-0.004	32.357	0.004	0.004	0.000	0.000	0.000	0.000
201	A	189	VAL	0	0.011	0.003	33.210	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	190	GLU	-1	-0.827	-0.919	36.080	0.036	0.036	0.000	0.000	0.000	0.000
203	A	191	ILE	0	-0.013	0.001	39.816	0.001	0.001	0.000	0.000	0.000	0.000
204	A	192	ILE	0	-0.042	-0.013	41.986	0.000	0.000	0.000	0.000	0.000	0.000
205	A	193	ASP	-1	-0.813	-0.902	45.049	0.025	0.025	0.000	0.000	0.000	0.000
206	A	194	ASP	-1	-0.793	-0.893	47.731	0.014	0.014	0.000	0.000	0.000	0.000
207	A	195	PHE	0	-0.006	0.006	49.308	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-11:LEU)