FMO DATABASE

FMODB ID: JQRN9

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	OptH
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	-2370970.341123
FMO2-HF: Nuclear repulsion	2285896.299947
FMO2-HF: Total energy	-85074.041176
FMO2-MP2: Total energy	-85323.494258

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.
-1.878	1.559	0.376	-0.917	-2.895	0.001

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 : 0.025 / 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	-0.022	0.001	2.620	-1.920	0.672	0.343	-0.737	-2.198	0.001
4	A	-8	GLU	-1	-0.885	-0.948	4.555	0.320	0.510	-0.001	-0.017	-0.171	0.000
5	A	-7	ASN	0	-0.069	-0.035	7.443	-0.190	-0.190	0.000	0.000	0.000	0.000
6	A	-6	LEU	0	-0.013	-0.013	3.355	-0.333	0.322	0.034	-0.163	-0.526	0.000
7	A	-5	TYR	0	0.021	0.019	7.498	-0.194	-0.194	0.000	0.000	0.000	0.000
8	A	-4	PHE	0	-0.061	-0.043	11.010	-0.183	-0.183	0.000	0.000	0.000	0.000
9	A	-3	GLN	0	0.018	0.028	13.105	-0.085	-0.085	0.000	0.000	0.000	0.000
10	A	-2	SER	0	-0.002	-0.005	13.275	0.144	0.144	0.000	0.000	0.000	0.000
11	A	-1	ASN	0	-0.041	-0.025	10.125	0.023	0.023	0.000	0.000	0.000	0.000
12	A	0	ALA	0	-0.021	-0.009	13.259	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	1	MET	0	0.004	0.004	16.846	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	2	ASN	0	-0.014	-0.022	19.317	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	3	GLU	-1	-0.903	-0.924	21.493	0.274	0.274	0.000	0.000	0.000	0.000
16	A	4	THR	0	-0.059	-0.027	22.731	0.001	0.001	0.000	0.000	0.000	0.000
17	A	5	GLU	-1	-0.898	-0.957	23.699	0.162	0.162	0.000	0.000	0.000	0.000
18	A	6	PHE	0	-0.054	-0.028	27.179	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	7	TYR	0	-0.007	-0.016	30.941	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	8	ALA	0	0.011	0.017	34.345	0.000	0.000	0.000	0.000	0.000	0.000
21	A	9	TYR	0	0.002	0.005	36.957	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	10	HIS	0	-0.014	-0.014	39.745	0.001	0.001	0.000	0.000	0.000	0.000
23	A	11	ILE	0	0.032	0.026	41.713	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	12	VAL	0	-0.001	0.016	43.285	0.002	0.002	0.000	0.000	0.000	0.000
25	A	13	THR	0	0.035	0.005	45.618	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	14	ARG	1	0.935	0.970	44.825	-0.064	-0.064	0.000	0.000	0.000	0.000
27	A	15	LYS	1	0.973	0.964	44.895	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	16	LYS	1	0.874	0.938	44.697	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	17	MET	0	-0.017	0.014	40.157	0.002	0.002	0.000	0.000	0.000	0.000
30	A	18	HIS	0	-0.027	-0.007	38.789	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	19	ILE	0	0.019	-0.010	37.702	0.004	0.004	0.000	0.000	0.000	0.000
32	A	20	GLY	0	0.015	0.007	34.728	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	21	GLN	0	-0.033	-0.002	34.293	0.001	0.001	0.000	0.000	0.000	0.000
34	A	22	MET	0	0.019	0.009	28.830	0.000	0.000	0.000	0.000	0.000	0.000
35	A	23	ILE	0	-0.078	-0.051	32.738	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	24	PRO	0	0.023	0.019	29.703	0.004	0.004	0.000	0.000	0.000	0.000
37	A	25	PHE	0	-0.018	-0.009	30.249	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	26	ASN	0	0.071	0.031	24.326	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	27	LYS	1	0.877	0.936	23.210	-0.207	-0.207	0.000	0.000	0.000	0.000
40	A	28	ASN	0	0.003	0.010	27.283	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	29	GLN	0	0.052	0.044	29.130	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	30	HIS	0	0.076	0.046	33.225	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	31	ASN	0	-0.004	-0.009	36.757	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	32	THR	0	-0.044	-0.046	39.001	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	33	LEU	0	-0.012	0.006	41.592	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	34	TYR	0	0.034	0.017	39.246	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	35	HIS	0	-0.032	-0.023	39.750	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	36	PHE	0	-0.074	-0.035	43.753	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	37	PHE	0	-0.011	-0.027	45.477	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	38	PHE	0	-0.012	-0.001	41.615	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	39	GLU	-1	-0.860	-0.912	41.693	0.076	0.076	0.000	0.000	0.000	0.000
52	A	40	ARG	1	0.861	0.963	45.981	-0.053	-0.053	0.000	0.000	0.000	0.000
53	A	41	GLU	-1	-0.863	-0.932	49.520	0.050	0.050	0.000	0.000	0.000	0.000
54	A	42	GLN	0	-0.093	-0.059	52.614	0.001	0.001	0.000	0.000	0.000	0.000
55	A	43	LEU	0	0.006	0.017	55.312	0.000	0.000	0.000	0.000	0.000	0.000
56	A	44	ASN	0	-0.055	-0.032	58.671	0.000	0.000	0.000	0.000	0.000	0.000
57	A	45	ALA	0	0.002	-0.020	61.729	0.001	0.001	0.000	0.000	0.000	0.000
58	A	46	ASN	0	-0.069	-0.031	63.988	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	47	GLY	0	-0.023	0.004	59.635	0.000	0.000	0.000	0.000	0.000	0.000
60	A	48	GLU	-1	-0.900	-0.944	58.770	0.033	0.033	0.000	0.000	0.000	0.000
61	A	49	ASP	-1	-0.753	-0.892	55.182	0.043	0.043	0.000	0.000	0.000	0.000
62	A	50	GLY	0	0.016	-0.018	57.318	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	51	ILE	0	-0.017	-0.002	54.592	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	52	GLN	0	-0.014	-0.003	57.993	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	53	ILE	0	0.009	0.008	60.107	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	54	LEU	0	-0.004	-0.004	59.694	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	55	ASN	0	0.004	-0.005	59.220	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	56	ASN	0	-0.050	-0.005	63.252	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	57	HIS	0	-0.116	-0.087	65.843	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	58	TYR	0	-0.021	0.023	65.677	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	59	LYS	1	0.919	0.951	67.757	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	60	ASN	0	-0.044	-0.024	70.951	0.000	0.000	0.000	0.000	0.000	0.000
73	A	61	ASP	-1	-0.922	-0.963	70.403	0.026	0.026	0.000	0.000	0.000	0.000
74	A	62	GLU	-1	-0.966	-0.960	71.471	0.024	0.024	0.000	0.000	0.000	0.000
75	A	63	LEU	0	-0.023	-0.023	65.118	0.001	0.001	0.000	0.000	0.000	0.000
76	A	64	HIS	0	0.024	0.016	69.649	0.001	0.001	0.000	0.000	0.000	0.000
77	A	65	ILE	0	-0.006	0.004	65.343	0.000	0.000	0.000	0.000	0.000	0.000
78	A	66	ASN	0	0.004	-0.010	69.368	0.000	0.000	0.000	0.000	0.000	0.000
79	A	67	ASN	0	-0.009	-0.016	69.062	0.001	0.001	0.000	0.000	0.000	0.000
80	A	68	GLU	-1	-0.831	-0.922	63.684	0.034	0.034	0.000	0.000	0.000	0.000
81	A	69	ASN	0	0.095	0.054	64.594	0.002	0.002	0.000	0.000	0.000	0.000
82	A	70	ALA	0	0.029	0.018	64.063	0.001	0.001	0.000	0.000	0.000	0.000
83	A	71	LYS	1	0.961	0.979	61.565	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	72	VAL	0	-0.006	0.005	59.148	0.001	0.001	0.000	0.000	0.000	0.000
85	A	73	VAL	0	0.023	0.015	59.254	0.002	0.002	0.000	0.000	0.000	0.000
86	A	74	ILE	0	-0.023	-0.005	59.205	0.001	0.001	0.000	0.000	0.000	0.000
87	A	75	SER	0	-0.028	-0.021	57.281	0.001	0.001	0.000	0.000	0.000	0.000
88	A	76	TYR	0	0.034	0.022	52.629	0.002	0.002	0.000	0.000	0.000	0.000
89	A	77	MET	0	-0.006	0.004	54.274	0.003	0.003	0.000	0.000	0.000	0.000
90	A	78	ASP	-1	-0.923	-0.970	54.286	0.044	0.044	0.000	0.000	0.000	0.000
91	A	79	GLN	0	-0.079	-0.071	48.761	0.000	0.000	0.000	0.000	0.000	0.000
92	A	80	THR	0	0.045	0.022	49.993	0.004	0.004	0.000	0.000	0.000	0.000
93	A	81	ILE	0	-0.037	-0.007	49.470	0.003	0.003	0.000	0.000	0.000	0.000
94	A	82	ARG	1	0.887	0.946	48.863	-0.047	-0.047	0.000	0.000	0.000	0.000
95	A	83	ALA	0	0.056	0.028	45.825	0.003	0.003	0.000	0.000	0.000	0.000
96	A	84	ALA	0	-0.015	-0.002	44.726	0.004	0.004	0.000	0.000	0.000	0.000
97	A	85	ARG	1	0.833	0.911	44.856	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	86	GLU	-1	-0.720	-0.838	41.723	0.078	0.078	0.000	0.000	0.000	0.000
99	A	87	THR	0	-0.003	-0.002	40.587	0.005	0.005	0.000	0.000	0.000	0.000
100	A	88	ILE	0	-0.052	-0.021	40.056	0.004	0.004	0.000	0.000	0.000	0.000
101	A	89	VAL	0	0.009	-0.003	39.126	0.002	0.002	0.000	0.000	0.000	0.000
102	A	90	GLU	-1	-0.734	-0.821	33.848	0.122	0.122	0.000	0.000	0.000	0.000
103	A	91	MET	0	-0.043	-0.027	35.566	0.005	0.005	0.000	0.000	0.000	0.000
104	A	92	VAL	0	-0.032	-0.024	35.861	0.003	0.003	0.000	0.000	0.000	0.000
105	A	93	ARG	1	0.799	0.906	29.820	-0.133	-0.133	0.000	0.000	0.000	0.000
106	A	94	LEU	0	-0.019	-0.023	30.478	0.008	0.008	0.000	0.000	0.000	0.000
107	A	95	GLN	0	-0.062	-0.023	30.973	0.004	0.004	0.000	0.000	0.000	0.000
108	A	96	GLU	-1	-0.880	-0.942	32.147	0.087	0.087	0.000	0.000	0.000	0.000
109	A	97	PHE	0	-0.043	-0.016	31.428	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	98	PRO	0	0.002	0.007	27.182	0.001	0.001	0.000	0.000	0.000	0.000
111	A	99	GLU	-1	-0.891	-0.952	26.787	0.153	0.153	0.000	0.000	0.000	0.000
112	A	100	TYR	0	-0.041	-0.005	27.813	0.002	0.002	0.000	0.000	0.000	0.000
113	A	101	PRO	0	-0.006	-0.004	30.832	0.003	0.003	0.000	0.000	0.000	0.000
114	A	102	SER	0	0.012	-0.009	31.998	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	103	ARG	1	0.882	0.900	34.135	-0.080	-0.080	0.000	0.000	0.000	0.000
116	A	104	LEU	0	-0.029	0.005	36.545	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	105	SER	0	-0.055	-0.039	32.719	0.003	0.003	0.000	0.000	0.000	0.000
118	A	106	CYS	0	-0.028	0.007	33.347	0.006	0.006	0.000	0.000	0.000	0.000
119	A	107	LEU	0	-0.008	0.014	35.337	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	108	TYR	0	-0.007	-0.017	37.289	0.002	0.002	0.000	0.000	0.000	0.000
121	A	109	ALA	0	-0.024	-0.012	38.102	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	110	ALA	0	0.009	0.009	40.230	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	111	LYS	1	0.957	0.980	38.356	-0.069	-0.069	0.000	0.000	0.000	0.000
124	A	112	SER	0	0.004	-0.013	39.406	0.001	0.001	0.000	0.000	0.000	0.000
125	A	113	TYR	0	0.039	0.014	41.948	0.000	0.000	0.000	0.000	0.000	0.000
126	A	114	GLU	-1	-0.930	-0.964	44.492	0.045	0.045	0.000	0.000	0.000	0.000
127	A	115	ASP	-1	-0.866	-0.950	44.070	0.057	0.057	0.000	0.000	0.000	0.000
128	A	116	ALA	0	-0.022	-0.011	44.226	0.000	0.000	0.000	0.000	0.000	0.000
129	A	117	LEU	0	0.011	0.002	46.089	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	118	LYS	1	0.939	0.977	49.138	-0.049	-0.049	0.000	0.000	0.000	0.000
131	A	119	TRP	0	0.006	-0.003	44.809	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	120	LYS	1	0.827	0.920	49.399	-0.044	-0.044	0.000	0.000	0.000	0.000
133	A	121	ALA	0	0.007	0.006	51.174	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	122	LEU	0	-0.034	-0.009	51.119	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	123	PHE	0	-0.019	-0.031	47.684	0.000	0.000	0.000	0.000	0.000	0.000
136	A	124	ASP	-1	-0.808	-0.890	53.578	0.040	0.040	0.000	0.000	0.000	0.000
137	A	125	SER	0	-0.121	-0.045	56.588	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	126	TYR	0	-0.042	-0.033	55.872	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	127	ASN	0	-0.090	-0.045	57.992	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	128	ARG	1	0.897	0.968	49.068	-0.051	-0.051	0.000	0.000	0.000	0.000
141	A	129	GLU	-1	-0.868	-0.933	53.741	0.042	0.042	0.000	0.000	0.000	0.000
142	A	130	VAL	0	-0.033	-0.019	49.314	0.003	0.003	0.000	0.000	0.000	0.000
143	A	131	LEU	0	-0.082	-0.043	48.150	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	132	GLN	0	-0.021	-0.036	45.242	0.001	0.001	0.000	0.000	0.000	0.000
145	A	133	ILE	0	-0.014	0.015	44.698	0.002	0.002	0.000	0.000	0.000	0.000
146	A	134	VAL	0	-0.027	-0.010	40.688	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	135	LYS	1	0.943	0.979	36.872	-0.067	-0.067	0.000	0.000	0.000	0.000
148	A	136	LEU	0	-0.012	-0.016	35.061	0.000	0.000	0.000	0.000	0.000	0.000
149	A	137	ARG	1	0.916	0.958	26.227	-0.131	-0.131	0.000	0.000	0.000	0.000
150	A	138	VAL	0	-0.006	-0.001	29.294	0.002	0.002	0.000	0.000	0.000	0.000
151	A	139	ILE	0	0.023	0.015	23.316	0.000	0.000	0.000	0.000	0.000	0.000
152	A	140	GLY	0	0.022	-0.005	25.871	0.009	0.009	0.000	0.000	0.000	0.000
153	A	141	SER	0	-0.015	0.008	26.634	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	142	SER	0	0.019	-0.017	28.823	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	143	PHE	0	0.024	0.017	32.161	0.004	0.004	0.000	0.000	0.000	0.000
156	A	144	GLU	-1	-0.905	-0.941	34.888	0.078	0.078	0.000	0.000	0.000	0.000
157	A	145	GLY	0	0.036	0.029	38.254	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	146	ASP	-1	-0.688	-0.844	40.765	0.054	0.054	0.000	0.000	0.000	0.000
159	A	147	GLY	0	0.047	0.013	44.428	0.000	0.000	0.000	0.000	0.000	0.000
160	A	148	ASN	0	-0.089	-0.046	46.122	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	149	LEU	0	-0.099	-0.057	43.930	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	150	LEU	0	-0.048	-0.002	42.488	0.001	0.001	0.000	0.000	0.000	0.000
163	A	151	PRO	0	-0.034	-0.019	44.916	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	152	LYS	1	0.934	0.986	47.972	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	153	GLU	-1	-0.963	-0.990	51.213	0.051	0.051	0.000	0.000	0.000	0.000
166	A	154	ASP	-1	-0.853	-0.932	53.253	0.045	0.045	0.000	0.000	0.000	0.000
167	A	155	GLY	0	0.024	0.002	53.813	0.002	0.002	0.000	0.000	0.000	0.000
168	A	156	ILE	0	-0.051	-0.005	50.924	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	157	PRO	0	0.030	-0.001	51.802	0.002	0.002	0.000	0.000	0.000	0.000
170	A	158	PHE	0	0.109	0.029	46.262	0.001	0.001	0.000	0.000	0.000	0.000
171	A	159	SER	0	0.002	0.006	46.395	0.002	0.002	0.000	0.000	0.000	0.000
172	A	160	GLN	0	0.061	0.025	46.829	0.001	0.001	0.000	0.000	0.000	0.000
173	A	161	LYS	1	0.849	0.941	46.909	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	162	ILE	0	0.026	0.012	41.592	0.002	0.002	0.000	0.000	0.000	0.000
175	A	163	GLU	-1	-0.991	-0.990	42.851	0.056	0.056	0.000	0.000	0.000	0.000
176	A	164	GLN	0	-0.002	-0.018	44.253	0.002	0.002	0.000	0.000	0.000	0.000
177	A	165	ALA	0	0.055	0.033	41.046	0.001	0.001	0.000	0.000	0.000	0.000
178	A	166	ARG	1	0.859	0.931	39.318	-0.072	-0.072	0.000	0.000	0.000	0.000
179	A	167	LYS	1	0.870	0.922	40.240	-0.055	-0.055	0.000	0.000	0.000	0.000
180	A	168	TYR	0	0.036	0.023	38.954	0.001	0.001	0.000	0.000	0.000	0.000
181	A	169	TRP	0	-0.004	-0.015	35.566	0.002	0.002	0.000	0.000	0.000	0.000
182	A	170	LYS	1	0.895	0.950	37.086	-0.068	-0.068	0.000	0.000	0.000	0.000
183	A	171	GLY	0	0.040	0.045	38.710	0.001	0.001	0.000	0.000	0.000	0.000
184	A	172	ASN	0	-0.089	-0.019	40.345	0.000	0.000	0.000	0.000	0.000	0.000
185	A	173	ILE	0	-0.022	-0.017	42.586	0.000	0.000	0.000	0.000	0.000	0.000
186	A	174	ARG	1	0.754	0.853	45.417	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	175	ASN	0	-0.028	-0.031	44.191	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	176	GLU	-1	-0.786	-0.900	45.656	0.054	0.054	0.000	0.000	0.000	0.000
189	A	177	LEU	0	-0.014	-0.009	46.283	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	178	PRO	0	-0.006	0.014	41.333	0.000	0.000	0.000	0.000	0.000	0.000
191	A	179	GLU	-1	-0.911	-0.963	41.752	0.070	0.070	0.000	0.000	0.000	0.000
192	A	180	LEU	0	-0.045	-0.025	35.818	0.002	0.002	0.000	0.000	0.000	0.000
193	A	181	LEU	0	-0.011	-0.011	35.432	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	182	ILE	0	0.013	0.002	33.072	0.004	0.004	0.000	0.000	0.000	0.000
195	A	183	ASN	0	0.041	0.017	28.821	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	184	GLY	0	0.033	0.000	27.055	0.004	0.004	0.000	0.000	0.000	0.000
197	A	185	GLU	-1	-0.915	-0.977	25.495	0.162	0.162	0.000	0.000	0.000	0.000
198	A	186	ILE	0	-0.026	-0.006	28.237	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	187	GLU	-1	-0.848	-0.935	31.329	0.099	0.099	0.000	0.000	0.000	0.000
200	A	188	VAL	0	-0.032	0.000	33.054	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	189	VAL	0	-0.004	-0.008	33.606	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	190	GLU	-1	-0.951	-0.986	36.600	0.052	0.052	0.000	0.000	0.000	0.000
203	A	191	ILE	0	-0.022	-0.004	40.305	0.002	0.002	0.000	0.000	0.000	0.000
204	A	192	ILE	0	-0.031	-0.007	42.415	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	193	ASP	-1	-0.835	-0.934	45.486	0.045	0.045	0.000	0.000	0.000	0.000
206	A	194	ASP	-1	-0.799	-0.894	48.314	0.048	0.048	0.000	0.000	0.000	0.000
207	A	195	PHE	0	0.021	0.021	49.853	-0.003	-0.003	0.000	0.000	0.000	0.000

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