FMO DATABASE

FMODB ID: G61R1

Calculation Name: 4ONS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ONS

Chain ID: A

ChEMBL ID:

UniProt ID: Q61301

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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2359187.64076
FMO2-HF: Nuclear repulsion	2268832.33017
FMO2-HF: Total energy	-90355.31059
FMO2-MP2: Total energy	-90616.643558

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:18:GLU)

Summations of interaction energy for fragment #1(A:18:GLU)

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.
-110.557	-112.269	21.404	-11.116	-8.576	0.117

Interaction energy analysis for fragmet #1(A:18:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.893 / q_NPA : -0.936

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	20	ARG	1	0.808	0.885	1.707	-123.276	-124.988	21.404	-11.116	-8.576	0.117
4	A	21	THR	0	0.082	0.021	5.682	-1.214	-1.214	0.000	0.000	0.000	0.000
5	A	22	LEU	0	0.000	0.008	8.774	-2.201	-2.201	0.000	0.000	0.000	0.000
6	A	23	THR	0	-0.032	-0.035	10.054	-2.688	-2.688	0.000	0.000	0.000	0.000
7	A	24	VAL	0	0.063	0.028	11.503	-1.392	-1.392	0.000	0.000	0.000	0.000
8	A	25	GLU	-1	-0.774	-0.886	11.881	20.745	20.745	0.000	0.000	0.000	0.000
9	A	26	ARG	1	0.907	0.953	14.116	-21.531	-21.531	0.000	0.000	0.000	0.000
10	A	27	LEU	0	-0.016	-0.001	16.033	-1.040	-1.040	0.000	0.000	0.000	0.000
11	A	28	LEU	0	0.023	0.013	17.635	-0.912	-0.912	0.000	0.000	0.000	0.000
12	A	29	GLU	-1	-0.862	-0.898	19.180	12.488	12.488	0.000	0.000	0.000	0.000
13	A	30	PRO	0	0.029	0.011	20.847	-0.718	-0.718	0.000	0.000	0.000	0.000
14	A	31	LEU	0	-0.003	0.002	22.925	-0.635	-0.635	0.000	0.000	0.000	0.000
15	A	32	VAL	0	0.006	0.004	21.476	-0.593	-0.593	0.000	0.000	0.000	0.000
16	A	33	THR	0	-0.024	-0.026	24.596	-0.683	-0.683	0.000	0.000	0.000	0.000
17	A	34	GLN	0	-0.036	-0.010	26.502	-0.243	-0.243	0.000	0.000	0.000	0.000
18	A	35	VAL	0	-0.017	-0.006	27.450	-0.449	-0.449	0.000	0.000	0.000	0.000
19	A	36	THR	0	-0.045	-0.026	27.517	-0.266	-0.266	0.000	0.000	0.000	0.000
20	A	37	THR	0	-0.037	-0.020	30.170	-0.150	-0.150	0.000	0.000	0.000	0.000
21	A	38	LEU	0	-0.062	-0.032	32.662	-0.164	-0.164	0.000	0.000	0.000	0.000
22	A	39	VAL	0	0.010	0.015	36.151	-0.234	-0.234	0.000	0.000	0.000	0.000
23	A	52	GLY	0	0.049	0.025	49.166	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	53	ARG	1	0.888	0.939	43.926	-6.679	-6.679	0.000	0.000	0.000	0.000
25	A	54	SER	0	-0.025	-0.008	45.160	-0.146	-0.146	0.000	0.000	0.000	0.000
26	A	55	LYS	1	1.006	0.982	45.366	-5.815	-5.815	0.000	0.000	0.000	0.000
27	A	56	LYS	1	0.975	0.970	45.350	-6.165	-6.165	0.000	0.000	0.000	0.000
28	A	57	ALA	0	0.026	0.024	41.895	0.106	0.106	0.000	0.000	0.000	0.000
29	A	58	HIS	0	0.028	-0.007	40.696	0.235	0.235	0.000	0.000	0.000	0.000
30	A	59	VAL	0	-0.007	0.015	40.703	0.106	0.106	0.000	0.000	0.000	0.000
31	A	60	LEU	0	-0.012	0.006	38.841	0.139	0.139	0.000	0.000	0.000	0.000
32	A	61	ALA	0	0.038	0.019	36.549	0.217	0.217	0.000	0.000	0.000	0.000
33	A	62	ALA	0	0.015	0.010	35.857	0.201	0.201	0.000	0.000	0.000	0.000
34	A	63	SER	0	-0.035	-0.034	36.197	0.110	0.110	0.000	0.000	0.000	0.000
35	A	64	VAL	0	0.007	0.012	31.268	0.177	0.177	0.000	0.000	0.000	0.000
36	A	65	GLU	-1	-0.826	-0.889	31.700	9.559	9.559	0.000	0.000	0.000	0.000
37	A	66	GLN	0	-0.021	-0.012	32.041	0.303	0.303	0.000	0.000	0.000	0.000
38	A	67	ALA	0	0.010	0.000	31.165	0.151	0.151	0.000	0.000	0.000	0.000
39	A	68	THR	0	-0.036	-0.030	26.858	0.433	0.433	0.000	0.000	0.000	0.000
40	A	69	GLN	0	-0.018	-0.029	27.623	0.497	0.497	0.000	0.000	0.000	0.000
41	A	70	ASN	0	-0.049	-0.033	28.975	0.044	0.044	0.000	0.000	0.000	0.000
42	A	71	PHE	0	-0.010	-0.006	21.484	0.178	0.178	0.000	0.000	0.000	0.000
43	A	72	LEU	0	0.001	-0.007	23.171	0.435	0.435	0.000	0.000	0.000	0.000
44	A	73	GLU	-1	-0.860	-0.901	24.620	9.775	9.775	0.000	0.000	0.000	0.000
45	A	74	LYS	1	0.844	0.900	25.546	-9.822	-9.822	0.000	0.000	0.000	0.000
46	A	75	GLY	0	0.041	0.031	21.448	0.340	0.340	0.000	0.000	0.000	0.000
47	A	76	GLU	-1	-0.831	-0.904	20.631	11.955	11.955	0.000	0.000	0.000	0.000
48	A	77	GLN	0	-0.119	-0.054	22.219	0.034	0.034	0.000	0.000	0.000	0.000
49	A	78	ILE	0	0.024	0.000	18.988	0.121	0.121	0.000	0.000	0.000	0.000
50	A	79	ALA	0	0.008	0.008	17.534	0.546	0.546	0.000	0.000	0.000	0.000
51	A	80	LYS	1	0.908	0.967	18.127	-10.584	-10.584	0.000	0.000	0.000	0.000
52	A	81	GLU	-1	-0.915	-0.966	20.409	11.631	11.631	0.000	0.000	0.000	0.000
53	A	82	SER	0	-0.005	0.015	14.969	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	83	GLN	0	-0.004	-0.004	16.623	-0.385	-0.385	0.000	0.000	0.000	0.000
55	A	84	ASP	-1	-0.862	-0.920	11.621	20.008	20.008	0.000	0.000	0.000	0.000
56	A	85	LEU	0	0.017	-0.003	7.350	-0.458	-0.458	0.000	0.000	0.000	0.000
57	A	86	LYS	1	0.875	0.934	10.922	-15.531	-15.531	0.000	0.000	0.000	0.000
58	A	87	GLU	-1	-0.919	-0.962	11.192	18.854	18.854	0.000	0.000	0.000	0.000
59	A	88	GLU	-1	-0.842	-0.918	8.316	24.623	24.623	0.000	0.000	0.000	0.000
60	A	89	LEU	0	0.011	-0.004	10.681	-0.757	-0.757	0.000	0.000	0.000	0.000
61	A	90	VAL	0	-0.009	-0.007	13.880	-0.922	-0.922	0.000	0.000	0.000	0.000
62	A	91	ALA	0	-0.004	0.002	12.401	-0.836	-0.836	0.000	0.000	0.000	0.000
63	A	92	ALA	0	-0.001	-0.002	13.389	-0.544	-0.544	0.000	0.000	0.000	0.000
64	A	93	VAL	0	-0.002	0.000	15.086	-0.680	-0.680	0.000	0.000	0.000	0.000
65	A	94	GLU	-1	-0.832	-0.907	17.548	11.922	11.922	0.000	0.000	0.000	0.000
66	A	95	ASP	-1	-0.898	-0.939	16.350	14.857	14.857	0.000	0.000	0.000	0.000
67	A	96	VAL	0	0.006	0.003	18.414	-0.635	-0.635	0.000	0.000	0.000	0.000
68	A	97	ARG	1	0.813	0.887	20.802	-12.151	-12.151	0.000	0.000	0.000	0.000
69	A	98	LYS	1	0.859	0.923	19.420	-13.773	-13.773	0.000	0.000	0.000	0.000
70	A	99	GLN	0	-0.030	-0.023	19.781	-1.028	-1.028	0.000	0.000	0.000	0.000
71	A	100	GLY	0	0.026	0.015	23.803	-0.417	-0.417	0.000	0.000	0.000	0.000
72	A	101	GLU	-1	-0.818	-0.897	26.458	9.075	9.075	0.000	0.000	0.000	0.000
73	A	102	THR	0	-0.041	-0.019	25.865	-0.422	-0.422	0.000	0.000	0.000	0.000
74	A	103	MET	0	-0.039	-0.003	27.945	-0.335	-0.335	0.000	0.000	0.000	0.000
75	A	104	ARG	1	0.849	0.935	29.645	-9.309	-9.309	0.000	0.000	0.000	0.000
76	A	105	ILE	0	-0.014	-0.017	30.782	-0.355	-0.355	0.000	0.000	0.000	0.000
77	A	106	ALA	0	-0.002	0.004	31.952	-0.277	-0.277	0.000	0.000	0.000	0.000
78	A	107	SER	0	-0.008	-0.043	33.030	-0.265	-0.265	0.000	0.000	0.000	0.000
79	A	108	SER	0	-0.033	-0.010	35.495	-0.274	-0.274	0.000	0.000	0.000	0.000
80	A	109	GLU	-1	-0.875	-0.933	36.950	7.401	7.401	0.000	0.000	0.000	0.000
81	A	110	PHE	0	-0.031	-0.012	37.623	-0.225	-0.225	0.000	0.000	0.000	0.000
82	A	111	ALA	0	-0.025	-0.012	39.411	-0.186	-0.186	0.000	0.000	0.000	0.000
83	A	112	ASP	-1	-0.813	-0.903	41.524	6.822	6.822	0.000	0.000	0.000	0.000
84	A	113	ASP	-1	-0.847	-0.905	43.005	6.859	6.859	0.000	0.000	0.000	0.000
85	A	114	PRO	0	-0.009	0.001	42.480	0.085	0.085	0.000	0.000	0.000	0.000
86	A	115	CYS	0	-0.023	-0.025	43.545	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	116	SER	0	-0.011	-0.002	42.030	0.078	0.078	0.000	0.000	0.000	0.000
88	A	117	SER	0	0.054	0.001	40.353	0.102	0.102	0.000	0.000	0.000	0.000
89	A	118	VAL	0	0.023	0.013	37.382	0.232	0.232	0.000	0.000	0.000	0.000
90	A	119	LYS	1	0.893	0.940	36.414	-7.045	-7.045	0.000	0.000	0.000	0.000
91	A	120	ARG	1	0.898	0.976	36.291	-7.489	-7.489	0.000	0.000	0.000	0.000
92	A	121	GLY	0	0.003	-0.005	34.418	0.211	0.211	0.000	0.000	0.000	0.000
93	A	122	THR	0	-0.038	-0.044	31.868	0.379	0.379	0.000	0.000	0.000	0.000
94	A	123	MET	0	0.013	0.031	31.185	0.217	0.217	0.000	0.000	0.000	0.000
95	A	124	VAL	0	0.002	0.002	30.917	0.270	0.270	0.000	0.000	0.000	0.000
96	A	125	ARG	1	0.918	0.956	28.069	-9.374	-9.374	0.000	0.000	0.000	0.000
97	A	126	ALA	0	0.032	0.026	26.671	0.428	0.428	0.000	0.000	0.000	0.000
98	A	127	ALA	0	0.034	0.004	26.513	0.315	0.315	0.000	0.000	0.000	0.000
99	A	128	ARG	1	0.861	0.931	24.417	-10.734	-10.734	0.000	0.000	0.000	0.000
100	A	129	ALA	0	0.018	0.025	22.404	0.563	0.563	0.000	0.000	0.000	0.000
101	A	130	LEU	0	0.035	0.019	21.706	0.551	0.551	0.000	0.000	0.000	0.000
102	A	131	LEU	0	0.015	-0.005	22.396	0.403	0.403	0.000	0.000	0.000	0.000
103	A	132	SER	0	-0.024	-0.015	19.187	0.458	0.458	0.000	0.000	0.000	0.000
104	A	133	ALA	0	0.042	0.033	17.812	0.874	0.874	0.000	0.000	0.000	0.000
105	A	134	VAL	0	-0.035	-0.018	18.004	0.508	0.508	0.000	0.000	0.000	0.000
106	A	135	THR	0	-0.037	-0.040	17.446	0.275	0.275	0.000	0.000	0.000	0.000
107	A	136	ARG	1	0.855	0.927	8.960	-22.710	-22.710	0.000	0.000	0.000	0.000
108	A	137	LEU	0	0.010	0.005	14.051	1.025	1.025	0.000	0.000	0.000	0.000
109	A	138	LEU	0	-0.028	-0.014	15.835	0.297	0.297	0.000	0.000	0.000	0.000
110	A	139	ILE	0	-0.017	-0.002	11.599	0.418	0.418	0.000	0.000	0.000	0.000
111	A	140	LEU	0	0.001	-0.006	9.382	1.094	1.094	0.000	0.000	0.000	0.000
112	A	141	ALA	0	-0.022	-0.019	12.395	0.414	0.414	0.000	0.000	0.000	0.000
113	A	142	ASP	-1	-0.912	-0.947	14.674	18.610	18.610	0.000	0.000	0.000	0.000
114	A	143	MET	0	-0.025	-0.018	7.099	0.443	0.443	0.000	0.000	0.000	0.000
115	A	144	ALA	0	-0.021	-0.006	11.440	0.930	0.930	0.000	0.000	0.000	0.000
116	A	145	ASP	-1	-0.890	-0.937	13.357	14.857	14.857	0.000	0.000	0.000	0.000
117	A	146	VAL	0	-0.043	-0.023	12.676	-0.612	-0.612	0.000	0.000	0.000	0.000
118	A	147	MET	0	-0.022	-0.012	8.711	0.793	0.793	0.000	0.000	0.000	0.000
119	A	148	ARG	1	0.937	0.970	13.193	-15.148	-15.148	0.000	0.000	0.000	0.000
120	A	149	LEU	0	-0.053	-0.014	16.735	-0.949	-0.949	0.000	0.000	0.000	0.000
121	A	150	LEU	0	-0.013	-0.013	12.858	-0.812	-0.812	0.000	0.000	0.000	0.000
122	A	151	SER	0	-0.017	-0.011	16.434	-0.476	-0.476	0.000	0.000	0.000	0.000
123	A	152	HIS	0	0.026	0.002	17.406	-0.327	-0.327	0.000	0.000	0.000	0.000
124	A	153	LEU	0	-0.063	-0.026	17.279	-0.657	-0.657	0.000	0.000	0.000	0.000
125	A	154	LYS	1	0.894	0.927	15.639	-17.743	-17.743	0.000	0.000	0.000	0.000
126	A	155	ILE	0	0.069	0.048	19.595	-0.575	-0.575	0.000	0.000	0.000	0.000
127	A	156	VAL	0	-0.036	-0.029	22.446	-0.676	-0.676	0.000	0.000	0.000	0.000
128	A	157	GLU	-1	-0.826	-0.887	19.855	15.146	15.146	0.000	0.000	0.000	0.000
129	A	158	GLU	-1	-0.894	-0.957	20.098	13.987	13.987	0.000	0.000	0.000	0.000
130	A	159	ALA	0	-0.046	-0.019	24.375	-0.533	-0.533	0.000	0.000	0.000	0.000
131	A	160	LEU	0	-0.054	-0.045	27.016	-0.559	-0.559	0.000	0.000	0.000	0.000
132	A	161	GLU	-1	-0.893	-0.943	23.825	12.211	12.211	0.000	0.000	0.000	0.000
133	A	162	ALA	0	-0.025	-0.004	28.054	-0.353	-0.353	0.000	0.000	0.000	0.000
134	A	163	VAL	0	-0.052	-0.037	30.696	-0.394	-0.394	0.000	0.000	0.000	0.000
135	A	164	LYS	1	0.843	0.947	28.632	-10.765	-10.765	0.000	0.000	0.000	0.000
136	A	165	ASN	0	-0.053	-0.037	28.773	-0.432	-0.432	0.000	0.000	0.000	0.000
137	A	166	ALA	0	0.068	0.053	33.027	-0.101	-0.101	0.000	0.000	0.000	0.000
138	A	167	THR	0	-0.026	-0.020	36.044	-0.054	-0.054	0.000	0.000	0.000	0.000
139	A	168	ASN	0	-0.006	-0.016	39.097	-0.245	-0.245	0.000	0.000	0.000	0.000
140	A	169	GLU	-1	-0.728	-0.864	41.144	7.370	7.370	0.000	0.000	0.000	0.000
141	A	170	GLN	0	-0.017	0.004	42.361	0.008	0.008	0.000	0.000	0.000	0.000
142	A	171	ASP	-1	-0.806	-0.899	37.238	8.369	8.369	0.000	0.000	0.000	0.000
143	A	172	LEU	0	0.044	0.039	37.242	0.199	0.199	0.000	0.000	0.000	0.000
144	A	173	ALA	0	-0.010	0.000	37.668	0.155	0.155	0.000	0.000	0.000	0.000
145	A	174	ASN	0	-0.054	-0.038	35.866	-0.037	-0.037	0.000	0.000	0.000	0.000
146	A	175	ARG	1	0.839	0.907	33.089	-8.829	-8.829	0.000	0.000	0.000	0.000
147	A	176	PHE	0	0.005	-0.002	33.263	0.270	0.270	0.000	0.000	0.000	0.000
148	A	177	LYS	1	0.882	0.936	35.224	-7.672	-7.672	0.000	0.000	0.000	0.000
149	A	178	GLU	-1	-0.855	-0.920	31.260	9.384	9.384	0.000	0.000	0.000	0.000
150	A	179	PHE	0	0.092	0.047	28.976	0.191	0.191	0.000	0.000	0.000	0.000
151	A	180	GLY	0	0.023	0.018	30.431	0.221	0.221	0.000	0.000	0.000	0.000
152	A	181	LYS	1	0.896	0.946	32.119	-8.737	-8.737	0.000	0.000	0.000	0.000
153	A	182	GLU	-1	-0.809	-0.920	26.529	11.169	11.169	0.000	0.000	0.000	0.000
154	A	183	MET	0	-0.031	-0.002	27.414	0.399	0.399	0.000	0.000	0.000	0.000
155	A	184	VAL	0	-0.041	-0.021	29.013	0.116	0.116	0.000	0.000	0.000	0.000
156	A	185	LYS	1	0.885	0.946	26.864	-10.931	-10.931	0.000	0.000	0.000	0.000
157	A	186	LEU	0	0.046	0.032	22.792	0.317	0.317	0.000	0.000	0.000	0.000
158	A	187	ASN	0	-0.047	-0.041	25.992	0.305	0.305	0.000	0.000	0.000	0.000
159	A	188	TYR	0	-0.002	0.019	26.412	0.010	0.010	0.000	0.000	0.000	0.000
160	A	189	VAL	0	0.044	0.018	21.501	-0.091	-0.091	0.000	0.000	0.000	0.000
161	A	190	ALA	0	0.029	0.008	24.492	0.186	0.186	0.000	0.000	0.000	0.000
162	A	191	ALA	0	-0.038	-0.014	25.407	-0.082	-0.082	0.000	0.000	0.000	0.000
163	A	192	ARG	1	0.943	0.959	25.973	-11.653	-11.653	0.000	0.000	0.000	0.000
164	A	193	ARG	1	0.890	0.949	19.742	-15.053	-15.053	0.000	0.000	0.000	0.000
165	A	194	GLN	0	0.044	0.029	24.554	0.216	0.216	0.000	0.000	0.000	0.000
166	A	195	GLN	0	-0.060	-0.035	27.238	-0.118	-0.118	0.000	0.000	0.000	0.000
167	A	196	GLU	-1	-0.893	-0.929	23.240	13.076	13.076	0.000	0.000	0.000	0.000
168	A	197	LEU	0	-0.036	0.014	23.014	0.178	0.178	0.000	0.000	0.000	0.000
169	A	198	LYS	1	0.956	0.979	26.313	-11.758	-11.758	0.000	0.000	0.000	0.000
170	A	199	ASP	-1	-0.805	-0.909	26.237	11.283	11.283	0.000	0.000	0.000	0.000
171	A	200	PRO	0	-0.007	-0.015	28.215	0.094	0.094	0.000	0.000	0.000	0.000
172	A	201	HIS	0	0.017	0.007	27.107	-0.497	-0.497	0.000	0.000	0.000	0.000
173	A	202	CYS	0	-0.003	-0.013	24.581	0.296	0.296	0.000	0.000	0.000	0.000
174	A	203	ARG	1	0.820	0.900	26.326	-10.287	-10.287	0.000	0.000	0.000	0.000
175	A	204	ASP	-1	-0.904	-0.945	28.765	9.813	9.813	0.000	0.000	0.000	0.000
176	A	205	GLU	-1	-0.891	-0.939	23.891	13.005	13.005	0.000	0.000	0.000	0.000
177	A	206	MET	0	-0.028	-0.003	22.990	0.116	0.116	0.000	0.000	0.000	0.000
178	A	207	ALA	0	-0.035	-0.021	26.324	-0.072	-0.072	0.000	0.000	0.000	0.000
179	A	208	ALA	0	0.006	0.015	28.546	-0.303	-0.303	0.000	0.000	0.000	0.000
180	A	209	ALA	0	0.023	0.017	24.671	-0.213	-0.213	0.000	0.000	0.000	0.000
181	A	210	ARG	1	0.910	0.931	26.772	-10.875	-10.875	0.000	0.000	0.000	0.000
182	A	211	GLY	0	-0.024	-0.008	28.048	-0.311	-0.311	0.000	0.000	0.000	0.000
183	A	212	ALA	0	-0.041	-0.025	28.277	-0.342	-0.342	0.000	0.000	0.000	0.000
184	A	213	LEU	0	0.031	0.015	25.546	-0.260	-0.260	0.000	0.000	0.000	0.000
185	A	214	LYS	1	0.945	0.980	28.840	-9.085	-9.085	0.000	0.000	0.000	0.000
186	A	215	LYS	1	0.972	0.987	32.161	-9.108	-9.108	0.000	0.000	0.000	0.000
187	A	216	ASN	0	0.053	-0.001	30.456	-0.455	-0.455	0.000	0.000	0.000	0.000
188	A	217	ALA	0	0.070	0.057	30.807	-0.066	-0.066	0.000	0.000	0.000	0.000
189	A	218	THR	0	-0.071	-0.042	32.332	-0.260	-0.260	0.000	0.000	0.000	0.000
190	A	219	MET	0	-0.022	-0.008	34.685	-0.195	-0.195	0.000	0.000	0.000	0.000
191	A	220	LEU	0	0.050	0.030	30.255	-0.167	-0.167	0.000	0.000	0.000	0.000
192	A	221	TYR	0	-0.009	0.018	34.289	-0.166	-0.166	0.000	0.000	0.000	0.000
193	A	222	THR	0	-0.012	-0.020	37.019	-0.250	-0.250	0.000	0.000	0.000	0.000
194	A	223	ALA	0	-0.014	-0.004	35.900	-0.187	-0.187	0.000	0.000	0.000	0.000
195	A	224	SER	0	0.002	-0.030	35.235	0.003	0.003	0.000	0.000	0.000	0.000
196	A	225	GLN	0	-0.070	-0.045	37.500	-0.184	-0.184	0.000	0.000	0.000	0.000
197	A	226	ALA	0	-0.049	-0.031	40.919	-0.187	-0.187	0.000	0.000	0.000	0.000
198	A	227	PHE	0	-0.012	-0.011	38.092	-0.069	-0.069	0.000	0.000	0.000	0.000
199	A	228	LEU	0	-0.028	-0.004	40.076	-0.094	-0.094	0.000	0.000	0.000	0.000
200	A	229	ARG	1	0.817	0.900	42.606	-7.072	-7.072	0.000	0.000	0.000	0.000
201	A	230	HIS	0	-0.019	-0.002	44.209	-0.188	-0.188	0.000	0.000	0.000	0.000
202	A	231	PRO	0	0.046	0.029	42.188	0.154	0.154	0.000	0.000	0.000	0.000
203	A	232	ASP	-1	-0.905	-0.945	42.338	7.026	7.026	0.000	0.000	0.000	0.000
204	A	233	VAL	0	-0.053	-0.013	43.266	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	234	ALA	0	0.047	0.013	40.199	0.173	0.173	0.000	0.000	0.000	0.000
206	A	235	ALA	0	0.018	-0.005	39.016	0.239	0.239	0.000	0.000	0.000	0.000
207	A	236	THR	0	0.011	0.003	38.985	0.232	0.232	0.000	0.000	0.000	0.000
208	A	237	ARG	1	0.975	0.999	32.917	-8.896	-8.896	0.000	0.000	0.000	0.000
209	A	238	ALA	0	-0.016	-0.006	34.916	0.301	0.301	0.000	0.000	0.000	0.000
210	A	239	ASN	0	0.000	-0.007	34.308	0.349	0.349	0.000	0.000	0.000	0.000
211	A	240	ARG	1	0.841	0.935	33.231	-9.012	-9.012	0.000	0.000	0.000	0.000
212	A	241	ASP	-1	-0.802	-0.910	30.462	10.085	10.085	0.000	0.000	0.000	0.000
213	A	242	TYR	0	-0.011	0.005	29.556	0.334	0.334	0.000	0.000	0.000	0.000
214	A	243	VAL	0	-0.002	-0.019	30.016	0.297	0.297	0.000	0.000	0.000	0.000
215	A	244	PHE	0	0.037	0.015	24.440	0.047	0.047	0.000	0.000	0.000	0.000
216	A	245	LYS	1	0.871	0.929	25.252	-10.867	-10.867	0.000	0.000	0.000	0.000
217	A	246	GLN	0	-0.036	-0.018	25.592	0.258	0.258	0.000	0.000	0.000	0.000
218	A	247	VAL	0	-0.036	-0.018	25.696	0.109	0.109	0.000	0.000	0.000	0.000
219	A	248	GLN	0	-0.005	-0.018	21.360	-0.041	-0.041	0.000	0.000	0.000	0.000
220	A	249	GLU	-1	-0.829	-0.904	21.938	12.363	12.363	0.000	0.000	0.000	0.000
221	A	250	ALA	0	-0.023	0.005	23.026	0.241	0.241	0.000	0.000	0.000	0.000
222	A	251	ILE	0	-0.007	0.007	19.876	0.183	0.183	0.000	0.000	0.000	0.000
223	A	252	ALA	0	0.014	-0.001	18.438	0.619	0.619	0.000	0.000	0.000	0.000
224	A	253	GLY	0	0.025	0.019	18.943	0.609	0.609	0.000	0.000	0.000	0.000
225	A	254	ILE	0	-0.047	-0.043	21.587	-0.057	-0.057	0.000	0.000	0.000	0.000
226	A	255	SER	0	-0.007	-0.006	16.326	0.606	0.606	0.000	0.000	0.000	0.000
227	A	256	SER	0	0.008	0.001	16.837	0.559	0.559	0.000	0.000	0.000	0.000
228	A	257	ALA	0	-0.001	0.008	17.875	0.158	0.158	0.000	0.000	0.000	0.000
229	A	258	ALA	0	-0.036	-0.011	18.561	-0.340	-0.340	0.000	0.000	0.000	0.000
230	A	259	GLN	0	-0.049	-0.032	12.413	1.114	1.114	0.000	0.000	0.000	0.000
231	A	260	ALA	0	0.003	0.015	15.389	0.862	0.862	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:GLU)