FMO DATABASE

FMODB ID: G5LR1

Calculation Name: 2DG8-A-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 2DG8

Chain ID: A

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: Q93J02

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	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	175
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1785392.296576
FMO2-HF: Nuclear repulsion	1716639.349424
FMO2-HF: Total energy	-68752.947152
FMO2-MP2: Total energy	-68957.587317

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:7:ASP)

Summations of interaction energy for fragment #1(A:7:ASP)

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.
-117.262	-115.123	12.373	-7.314	-7.199	0.082

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.850 / q_NPA : -0.934

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	GLN	0	0.097	0.052	2.699	-6.567	-3.569	0.131	-1.235	-1.895	0.003
4	A	10	ARG	1	0.933	0.970	3.227	-64.522	-62.542	0.054	-0.885	-1.149	0.007
5	A	11	ARG	1	0.799	0.873	4.596	-29.047	-28.870	0.000	-0.038	-0.139	0.000
6	A	12	GLU	-1	-0.859	-0.940	7.446	27.439	27.439	0.000	0.000	0.000	0.000
7	A	13	ARG	1	0.901	0.933	1.761	-93.138	-96.154	12.188	-5.156	-4.016	0.072
8	A	14	ILE	0	-0.036	-0.005	8.259	-2.991	-2.991	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.003	0.015	10.292	-2.255	-2.255	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.000	0.003	11.523	-1.745	-1.745	0.000	0.000	0.000	0.000
11	A	17	ALA	0	0.049	0.031	11.848	-1.524	-1.524	0.000	0.000	0.000	0.000
12	A	18	THR	0	-0.054	-0.055	13.582	-1.637	-1.637	0.000	0.000	0.000	0.000
13	A	19	LEU	0	0.001	0.002	16.083	-1.054	-1.054	0.000	0.000	0.000	0.000
14	A	20	ASP	-1	-0.828	-0.898	15.237	18.457	18.457	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.093	-0.037	17.563	-0.799	-0.799	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.033	-0.017	19.377	-0.825	-0.825	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.006	0.002	21.340	-0.700	-0.700	0.000	0.000	0.000	0.000
18	A	24	GLU	-1	-0.869	-0.933	19.729	15.024	15.024	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.863	-0.910	21.873	13.560	13.560	0.000	0.000	0.000	0.000
20	A	26	GLY	0	0.068	0.051	24.525	-0.511	-0.511	0.000	0.000	0.000	0.000
21	A	27	ILE	0	0.014	-0.008	23.626	0.483	0.483	0.000	0.000	0.000	0.000
22	A	28	ALA	0	-0.026	-0.016	24.750	0.281	0.281	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.794	0.881	23.584	-12.594	-12.594	0.000	0.000	0.000	0.000
24	A	30	VAL	0	0.045	0.032	19.652	0.779	0.779	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.048	-0.041	19.703	-0.202	-0.202	0.000	0.000	0.000	0.000
26	A	32	HIS	0	0.113	0.039	16.731	1.256	1.256	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.950	0.964	15.704	-13.307	-13.307	0.000	0.000	0.000	0.000
28	A	34	ARG	1	0.889	0.959	16.250	-12.970	-12.970	0.000	0.000	0.000	0.000
29	A	35	ILE	0	0.063	0.040	12.923	0.469	0.469	0.000	0.000	0.000	0.000
30	A	36	ALA	0	0.008	0.003	11.589	1.538	1.538	0.000	0.000	0.000	0.000
31	A	37	GLN	0	-0.010	-0.003	11.277	2.027	2.027	0.000	0.000	0.000	0.000
32	A	38	ARG	1	0.798	0.899	12.749	-15.998	-15.998	0.000	0.000	0.000	0.000
33	A	39	ALA	0	0.001	0.012	8.599	0.769	0.769	0.000	0.000	0.000	0.000
34	A	40	GLY	0	0.009	0.017	7.780	4.973	4.973	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.069	-0.042	5.767	6.944	6.944	0.000	0.000	0.000	0.000
36	A	42	PRO	0	0.016	0.010	7.589	-4.126	-4.126	0.000	0.000	0.000	0.000
37	A	43	LEU	0	0.084	0.018	10.833	0.321	0.321	0.000	0.000	0.000	0.000
38	A	44	GLY	0	0.011	0.004	13.583	-0.494	-0.494	0.000	0.000	0.000	0.000
39	A	45	SER	0	-0.019	-0.021	8.741	1.298	1.298	0.000	0.000	0.000	0.000
40	A	46	MET	0	-0.032	-0.002	10.690	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	47	THR	0	0.038	0.004	13.214	-0.415	-0.415	0.000	0.000	0.000	0.000
42	A	48	TYR	0	-0.078	-0.012	10.257	-0.659	-0.659	0.000	0.000	0.000	0.000
43	A	49	HIS	0	-0.021	-0.016	7.755	-1.779	-1.779	0.000	0.000	0.000	0.000
44	A	50	PHE	0	0.019	0.012	11.695	-0.519	-0.519	0.000	0.000	0.000	0.000
45	A	51	THR	0	-0.002	0.000	15.942	-0.182	-0.182	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.035	0.007	19.233	-0.697	-0.697	0.000	0.000	0.000	0.000
47	A	53	ILE	0	0.000	-0.011	19.350	0.605	0.605	0.000	0.000	0.000	0.000
48	A	54	GLU	-1	-0.892	-0.930	20.946	12.185	12.185	0.000	0.000	0.000	0.000
49	A	55	GLN	0	0.074	0.037	17.782	0.610	0.610	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.014	0.004	14.629	0.239	0.239	0.000	0.000	0.000	0.000
51	A	57	LEU	0	0.012	-0.009	17.875	0.295	0.295	0.000	0.000	0.000	0.000
52	A	58	ARG	1	0.886	0.953	20.589	-12.313	-12.313	0.000	0.000	0.000	0.000
53	A	59	GLU	-1	-0.790	-0.878	15.776	19.164	19.164	0.000	0.000	0.000	0.000
54	A	60	ALA	0	-0.049	-0.020	16.974	0.421	0.421	0.000	0.000	0.000	0.000
55	A	61	PHE	0	0.035	-0.006	17.902	0.007	0.007	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.035	0.031	20.524	-0.522	-0.522	0.000	0.000	0.000	0.000
57	A	63	ARG	1	0.942	0.986	10.791	-22.755	-22.755	0.000	0.000	0.000	0.000
58	A	64	PHE	0	-0.055	-0.027	18.072	0.082	0.082	0.000	0.000	0.000	0.000
59	A	65	THR	0	0.016	0.006	20.391	-0.464	-0.464	0.000	0.000	0.000	0.000
60	A	66	ASP	-1	-0.912	-0.962	19.203	14.315	14.315	0.000	0.000	0.000	0.000
61	A	67	HIS	0	-0.069	-0.031	19.347	0.138	0.138	0.000	0.000	0.000	0.000
62	A	68	ILE	0	0.068	0.042	21.105	-0.347	-0.347	0.000	0.000	0.000	0.000
63	A	69	VAL	0	-0.049	-0.022	24.451	-0.483	-0.483	0.000	0.000	0.000	0.000
64	A	70	ALA	0	0.001	-0.006	22.251	-0.394	-0.394	0.000	0.000	0.000	0.000
65	A	71	VAL	0	0.064	0.047	24.311	-0.232	-0.232	0.000	0.000	0.000	0.000
66	A	72	PHE	0	-0.023	-0.020	26.339	-0.469	-0.469	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.990	-0.999	26.278	10.709	10.709	0.000	0.000	0.000	0.000
68	A	74	GLU	-1	-0.959	-0.970	25.621	11.212	11.212	0.000	0.000	0.000	0.000
69	A	75	HIS	0	0.002	0.006	27.986	-0.587	-0.587	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.086	-0.055	31.504	-0.358	-0.358	0.000	0.000	0.000	0.000
71	A	77	GLY	0	-0.030	-0.018	30.830	-0.292	-0.292	0.000	0.000	0.000	0.000
72	A	78	ALA	0	-0.048	-0.020	31.868	-0.121	-0.121	0.000	0.000	0.000	0.000
73	A	79	ALA	0	-0.024	0.007	33.473	-0.219	-0.219	0.000	0.000	0.000	0.000
74	A	80	ALA	0	0.001	-0.003	36.893	0.048	0.048	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.877	-0.955	39.579	7.050	7.050	0.000	0.000	0.000	0.000
76	A	82	ARG	1	0.934	0.951	41.233	-6.451	-6.451	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.923	-0.955	42.535	6.735	6.735	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.822	-0.893	39.404	7.827	7.827	0.000	0.000	0.000	0.000
79	A	85	ALA	0	-0.008	-0.003	38.120	0.189	0.189	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.851	0.905	38.631	-6.710	-6.710	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.839	-0.907	40.153	7.323	7.323	0.000	0.000	0.000	0.000
82	A	88	ALA	0	0.039	0.022	35.198	0.103	0.103	0.000	0.000	0.000	0.000
83	A	89	VAL	0	-0.019	-0.016	35.451	0.209	0.209	0.000	0.000	0.000	0.000
84	A	90	ALA	0	-0.047	-0.026	36.617	0.084	0.084	0.000	0.000	0.000	0.000
85	A	91	ASP	-1	-0.834	-0.892	34.454	8.413	8.413	0.000	0.000	0.000	0.000
86	A	92	LEU	0	0.007	0.013	30.430	0.163	0.163	0.000	0.000	0.000	0.000
87	A	93	VAL	0	-0.047	-0.027	32.788	0.140	0.140	0.000	0.000	0.000	0.000
88	A	94	HIS	0	-0.068	-0.052	34.809	0.054	0.054	0.000	0.000	0.000	0.000
89	A	95	GLU	-1	-0.810	-0.891	27.844	10.767	10.767	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.045	-0.034	28.548	0.292	0.292	0.000	0.000	0.000	0.000
91	A	97	SER	0	-0.141	-0.055	30.849	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.935	-0.985	32.587	8.573	8.573	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.823	-0.880	28.237	10.225	10.225	0.000	0.000	0.000	0.000
94	A	100	SER	0	-0.009	-0.001	24.090	0.380	0.380	0.000	0.000	0.000	0.000
95	A	101	GLN	0	0.025	0.005	27.011	0.025	0.025	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.847	0.909	17.406	-16.298	-16.298	0.000	0.000	0.000	0.000
97	A	103	ASP	-1	-0.789	-0.917	22.889	13.468	13.468	0.000	0.000	0.000	0.000
98	A	104	LEU	0	0.045	0.046	25.165	-0.126	-0.126	0.000	0.000	0.000	0.000
99	A	105	VAL	0	-0.005	-0.010	26.193	-0.221	-0.221	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.043	-0.018	20.909	0.022	0.022	0.000	0.000	0.000	0.000
101	A	107	THR	0	-0.008	-0.008	25.250	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	108	GLN	0	0.015	-0.003	27.808	-0.355	-0.355	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.916	-0.966	25.802	11.242	11.242	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.034	-0.007	25.586	-0.180	-0.180	0.000	0.000	0.000	0.000
105	A	111	TYR	0	-0.017	-0.040	27.676	-0.081	-0.081	0.000	0.000	0.000	0.000
106	A	112	THR	0	-0.026	-0.002	30.962	-0.453	-0.453	0.000	0.000	0.000	0.000
107	A	113	LEU	0	-0.058	-0.026	25.794	-0.257	-0.257	0.000	0.000	0.000	0.000
108	A	114	ALA	0	0.027	0.009	29.988	-0.193	-0.193	0.000	0.000	0.000	0.000
109	A	115	ALA	0	-0.016	0.012	31.606	-0.326	-0.326	0.000	0.000	0.000	0.000
110	A	116	ARG	1	0.906	0.949	32.477	-9.424	-9.424	0.000	0.000	0.000	0.000
111	A	117	GLN	0	0.002	0.002	29.107	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	118	PRO	0	0.036	0.007	31.776	0.272	0.272	0.000	0.000	0.000	0.000
113	A	119	ALA	0	0.088	0.058	29.952	0.040	0.040	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.015	-0.017	24.168	0.184	0.184	0.000	0.000	0.000	0.000
115	A	121	ARG	1	0.840	0.908	29.268	-8.669	-8.669	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.943	-0.965	29.053	10.595	10.595	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.004	-0.005	23.449	0.080	0.080	0.000	0.000	0.000	0.000
118	A	124	THR	0	0.065	0.034	27.522	0.029	0.029	0.000	0.000	0.000	0.000
119	A	125	HIS	0	-0.055	-0.020	30.062	-0.217	-0.217	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.842	-0.932	26.386	10.730	10.730	0.000	0.000	0.000	0.000
121	A	127	TRP	0	-0.010	-0.008	27.499	0.124	0.124	0.000	0.000	0.000	0.000
122	A	128	MET	0	0.061	0.017	28.502	-0.223	-0.223	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.808	0.912	28.181	-10.720	-10.720	0.000	0.000	0.000	0.000
124	A	130	ARG	1	0.874	0.925	22.423	-12.758	-12.758	0.000	0.000	0.000	0.000
125	A	131	SER	0	0.057	0.041	29.688	0.117	0.117	0.000	0.000	0.000	0.000
126	A	132	ARG	1	0.965	0.970	31.213	-8.921	-8.921	0.000	0.000	0.000	0.000
127	A	133	VAL	0	-0.029	0.011	31.053	-0.170	-0.170	0.000	0.000	0.000	0.000
128	A	134	HIS	0	0.045	0.002	27.360	-0.423	-0.423	0.000	0.000	0.000	0.000
129	A	135	LEU	0	0.014	0.014	32.663	-0.186	-0.186	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.943	-0.991	35.895	7.967	7.967	0.000	0.000	0.000	0.000
131	A	137	LYS	1	0.843	0.952	30.149	-9.944	-9.944	0.000	0.000	0.000	0.000
132	A	138	HIS	1	0.795	0.901	35.359	-8.487	-8.487	0.000	0.000	0.000	0.000
133	A	139	PHE	0	-0.017	0.004	39.435	-0.250	-0.250	0.000	0.000	0.000	0.000
134	A	140	ASP	-1	-0.812	-0.897	40.959	7.051	7.051	0.000	0.000	0.000	0.000
135	A	141	PRO	0	0.063	0.006	40.708	0.045	0.045	0.000	0.000	0.000	0.000
136	A	142	GLY	0	-0.033	-0.005	41.496	0.096	0.096	0.000	0.000	0.000	0.000
137	A	143	THR	0	0.003	-0.012	43.437	0.116	0.116	0.000	0.000	0.000	0.000
138	A	144	ALA	0	0.053	0.039	38.305	0.090	0.090	0.000	0.000	0.000	0.000
139	A	145	ARG	1	0.916	0.953	38.642	-7.718	-7.718	0.000	0.000	0.000	0.000
140	A	146	GLN	0	-0.045	-0.029	40.142	0.032	0.032	0.000	0.000	0.000	0.000
141	A	147	LEU	0	0.009	0.004	38.747	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	148	ASP	-1	-0.883	-0.951	34.555	9.162	9.162	0.000	0.000	0.000	0.000
143	A	149	ALA	0	-0.022	-0.004	36.963	0.116	0.116	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.032	-0.006	39.299	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	151	ILE	0	0.038	0.017	34.426	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	152	GLU	-1	-0.875	-0.896	33.676	9.514	9.514	0.000	0.000	0.000	0.000
147	A	153	GLY	0	0.003	-0.009	36.299	0.051	0.051	0.000	0.000	0.000	0.000
148	A	154	LEU	0	-0.052	-0.037	39.140	-0.085	-0.085	0.000	0.000	0.000	0.000
149	A	155	THR	0	0.028	0.000	32.829	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	156	LEU	0	-0.034	-0.010	35.159	0.090	0.090	0.000	0.000	0.000	0.000
151	A	157	HIS	0	-0.012	-0.029	36.834	0.076	0.076	0.000	0.000	0.000	0.000
152	A	158	ARG	1	0.764	0.886	37.081	-8.326	-8.326	0.000	0.000	0.000	0.000
153	A	159	ALA	0	0.066	0.031	34.089	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	160	LEU	0	-0.121	-0.048	35.044	0.069	0.069	0.000	0.000	0.000	0.000
155	A	161	ALA	0	-0.001	0.025	38.064	-0.222	-0.222	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.866	0.935	40.342	-7.207	-7.207	0.000	0.000	0.000	0.000
157	A	163	GLU	-1	-0.950	-0.999	42.874	6.674	6.674	0.000	0.000	0.000	0.000
158	A	164	PRO	0	0.000	0.022	39.859	-0.139	-0.139	0.000	0.000	0.000	0.000
159	A	165	HIS	0	0.002	0.006	41.562	-0.206	-0.206	0.000	0.000	0.000	0.000
160	A	166	GLY	0	0.051	0.018	42.358	0.171	0.171	0.000	0.000	0.000	0.000
161	A	167	ARG	1	0.843	0.861	38.448	-7.867	-7.867	0.000	0.000	0.000	0.000
162	A	168	ALA	0	0.011	0.014	42.872	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	169	LEU	0	0.013	0.011	44.956	-0.062	-0.062	0.000	0.000	0.000	0.000
164	A	170	THR	0	0.025	0.015	39.792	0.056	0.056	0.000	0.000	0.000	0.000
165	A	171	LEU	0	0.051	0.020	42.513	0.020	0.020	0.000	0.000	0.000	0.000
166	A	172	GLU	-1	-0.953	-0.970	44.274	6.118	6.118	0.000	0.000	0.000	0.000
167	A	173	ALA	0	-0.014	-0.004	44.421	-0.076	-0.076	0.000	0.000	0.000	0.000
168	A	174	ILE	0	0.029	0.021	40.049	-0.041	-0.041	0.000	0.000	0.000	0.000
169	A	175	ALA	0	0.018	0.020	43.910	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	176	ARG	1	0.901	0.954	46.882	-6.242	-6.242	0.000	0.000	0.000	0.000
171	A	177	ILE	0	-0.012	-0.001	43.140	-0.076	-0.076	0.000	0.000	0.000	0.000
172	A	178	THR	0	-0.061	-0.032	42.778	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	179	THR	0	-0.048	-0.025	45.937	-0.075	-0.075	0.000	0.000	0.000	0.000
174	A	180	THR	0	-0.050	-0.032	48.584	0.041	0.041	0.000	0.000	0.000	0.000
175	A	181	ASP	-1	-0.982	-0.979	51.349	5.545	5.545	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)