FMO DATABASE

FMODB ID: JQ7L9

Calculation Name: 3ASG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ASG

Chain ID: A

ChEMBL ID:

UniProt ID: Q2W8Q0

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1752605.465857
FMO2-HF: Nuclear repulsion	1683058.851173
FMO2-HF: Total energy	-69546.614684
FMO2-MP2: Total energy	-69754.129748

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:43:ASP)

Summations of interaction energy for fragment #1(A:43: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.
-56.045	-49.601	0.944	-3.206	-4.183	0.024

Interaction energy analysis for fragmet #1(A:43:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.830 / q_NPA : -0.927

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	45	ARG	1	0.896	0.948	3.601	-35.341	-33.528	-0.014	-0.804	-0.995	0.003
4	A	46	GLN	0	0.048	0.013	2.926	-11.044	-9.251	0.151	-0.824	-1.120	0.006
5	A	47	VAL	0	0.062	0.023	2.974	-11.029	-8.254	0.808	-1.572	-2.012	0.015
6	A	48	TYR	0	-0.021	-0.006	5.459	-8.556	-8.493	-0.001	-0.006	-0.056	0.000
7	A	49	TYR	0	0.006	-0.008	7.853	-5.163	-5.163	0.000	0.000	0.000	0.000
8	A	50	ARG	1	0.870	0.927	7.162	-36.745	-36.745	0.000	0.000	0.000	0.000
9	A	51	ASP	-1	-0.845	-0.923	9.348	29.773	29.773	0.000	0.000	0.000	0.000
10	A	52	LYS	1	0.900	0.949	11.438	-21.831	-21.831	0.000	0.000	0.000	0.000
11	A	53	GLY	0	0.043	0.019	12.630	-2.093	-2.093	0.000	0.000	0.000	0.000
12	A	54	ILE	0	0.018	-0.003	11.991	-2.235	-2.235	0.000	0.000	0.000	0.000
13	A	55	SER	0	-0.079	-0.028	15.252	-1.811	-1.811	0.000	0.000	0.000	0.000
14	A	56	HIS	0	0.009	-0.009	16.991	-1.680	-1.680	0.000	0.000	0.000	0.000
15	A	57	ALA	0	0.014	0.012	18.057	-1.068	-1.068	0.000	0.000	0.000	0.000
16	A	58	LYS	1	0.837	0.928	16.767	-19.501	-19.501	0.000	0.000	0.000	0.000
17	A	59	ALA	0	-0.032	-0.005	21.410	-0.689	-0.689	0.000	0.000	0.000	0.000
18	A	60	GLY	0	0.011	0.017	23.319	-0.643	-0.643	0.000	0.000	0.000	0.000
19	A	61	ARG	1	0.855	0.927	20.686	-14.968	-14.968	0.000	0.000	0.000	0.000
20	A	62	TYR	0	0.063	0.015	21.175	0.526	0.526	0.000	0.000	0.000	0.000
21	A	63	SER	0	0.072	0.029	21.146	0.521	0.521	0.000	0.000	0.000	0.000
22	A	64	GLN	0	0.000	-0.006	19.021	0.149	0.149	0.000	0.000	0.000	0.000
23	A	65	ALA	0	-0.002	0.000	17.035	1.006	1.006	0.000	0.000	0.000	0.000
24	A	66	VAL	0	0.031	0.018	16.218	1.179	1.179	0.000	0.000	0.000	0.000
25	A	67	MET	0	0.000	0.006	16.537	0.604	0.604	0.000	0.000	0.000	0.000
26	A	68	LEU	0	-0.070	-0.025	12.669	0.769	0.769	0.000	0.000	0.000	0.000
27	A	69	LEU	0	0.008	0.012	11.819	1.912	1.912	0.000	0.000	0.000	0.000
28	A	70	GLU	-1	-0.778	-0.859	12.380	17.508	17.508	0.000	0.000	0.000	0.000
29	A	71	GLN	0	-0.106	-0.061	10.067	0.959	0.959	0.000	0.000	0.000	0.000
30	A	72	VAL	0	-0.045	-0.031	7.245	1.983	1.983	0.000	0.000	0.000	0.000
31	A	73	TYR	0	-0.033	-0.018	8.853	1.680	1.680	0.000	0.000	0.000	0.000
32	A	74	ASP	-1	-0.816	-0.908	10.251	25.191	25.191	0.000	0.000	0.000	0.000
33	A	75	ALA	0	-0.060	-0.022	12.156	-0.164	-0.164	0.000	0.000	0.000	0.000
34	A	76	ASP	-1	-0.900	-0.947	13.924	17.676	17.676	0.000	0.000	0.000	0.000
35	A	77	ALA	0	-0.052	-0.017	10.564	-0.419	-0.419	0.000	0.000	0.000	0.000
36	A	78	PHE	0	-0.018	-0.002	11.531	1.471	1.471	0.000	0.000	0.000	0.000
37	A	79	ASP	-1	-0.735	-0.853	9.834	30.915	30.915	0.000	0.000	0.000	0.000
38	A	80	VAL	0	0.042	0.007	12.402	-0.976	-0.976	0.000	0.000	0.000	0.000
39	A	81	ASP	-1	-0.861	-0.947	13.547	19.062	19.062	0.000	0.000	0.000	0.000
40	A	82	VAL	0	-0.004	-0.004	9.980	-1.161	-1.161	0.000	0.000	0.000	0.000
41	A	83	ALA	0	0.067	0.047	13.415	-1.075	-1.075	0.000	0.000	0.000	0.000
42	A	84	LEU	0	0.004	0.013	16.359	-1.317	-1.317	0.000	0.000	0.000	0.000
43	A	85	HIS	0	-0.071	-0.065	16.301	-2.090	-2.090	0.000	0.000	0.000	0.000
44	A	86	LEU	0	0.020	0.030	15.038	-0.843	-0.843	0.000	0.000	0.000	0.000
45	A	87	GLY	0	0.054	0.031	17.776	-0.875	-0.875	0.000	0.000	0.000	0.000
46	A	88	ILE	0	-0.040	-0.026	20.872	-0.907	-0.907	0.000	0.000	0.000	0.000
47	A	89	ALA	0	-0.039	-0.021	19.838	-0.700	-0.700	0.000	0.000	0.000	0.000
48	A	90	TYR	0	-0.031	-0.040	18.658	-0.425	-0.425	0.000	0.000	0.000	0.000
49	A	91	VAL	0	-0.002	0.004	23.061	-0.635	-0.635	0.000	0.000	0.000	0.000
50	A	92	LYS	1	0.856	0.927	25.389	-11.816	-11.816	0.000	0.000	0.000	0.000
51	A	93	THR	0	-0.051	-0.032	24.030	-0.244	-0.244	0.000	0.000	0.000	0.000
52	A	94	GLY	0	0.004	0.009	26.820	-0.202	-0.202	0.000	0.000	0.000	0.000
53	A	95	ALA	0	-0.004	0.011	24.714	-0.266	-0.266	0.000	0.000	0.000	0.000
54	A	96	VAL	0	-0.002	-0.021	25.657	0.445	0.445	0.000	0.000	0.000	0.000
55	A	97	ASP	-1	-0.869	-0.927	27.311	10.546	10.546	0.000	0.000	0.000	0.000
56	A	98	ARG	1	0.897	0.944	19.133	-15.138	-15.138	0.000	0.000	0.000	0.000
57	A	99	GLY	0	0.023	-0.003	22.774	0.563	0.563	0.000	0.000	0.000	0.000
58	A	100	THR	0	-0.027	-0.031	23.362	0.244	0.244	0.000	0.000	0.000	0.000
59	A	101	GLU	-1	-0.950	-0.947	22.076	13.785	13.785	0.000	0.000	0.000	0.000
60	A	102	LEU	0	0.019	0.013	17.421	0.297	0.297	0.000	0.000	0.000	0.000
61	A	103	LEU	0	-0.057	-0.021	20.966	0.317	0.317	0.000	0.000	0.000	0.000
62	A	104	GLU	-1	-0.810	-0.883	23.078	11.074	11.074	0.000	0.000	0.000	0.000
63	A	105	ARG	1	0.819	0.903	17.664	-16.748	-16.748	0.000	0.000	0.000	0.000
64	A	106	SER	0	-0.018	-0.046	19.523	0.583	0.583	0.000	0.000	0.000	0.000
65	A	107	LEU	0	-0.082	-0.043	20.738	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	108	ALA	0	-0.024	-0.004	23.732	-0.264	-0.264	0.000	0.000	0.000	0.000
67	A	109	ASP	-1	-0.857	-0.910	19.545	15.595	15.595	0.000	0.000	0.000	0.000
68	A	110	ALA	0	-0.034	-0.011	20.405	0.284	0.284	0.000	0.000	0.000	0.000
69	A	111	PRO	0	-0.015	-0.008	22.380	-0.306	-0.306	0.000	0.000	0.000	0.000
70	A	112	ASP	-1	-0.925	-0.957	23.955	13.132	13.132	0.000	0.000	0.000	0.000
71	A	113	ASN	0	0.007	0.000	20.890	-0.563	-0.563	0.000	0.000	0.000	0.000
72	A	114	VAL	0	0.064	0.023	24.703	-0.220	-0.220	0.000	0.000	0.000	0.000
73	A	115	LYS	1	0.894	0.964	21.019	-15.068	-15.068	0.000	0.000	0.000	0.000
74	A	116	VAL	0	0.029	0.011	21.513	-0.133	-0.133	0.000	0.000	0.000	0.000
75	A	117	ALA	0	0.078	0.043	24.390	-0.332	-0.332	0.000	0.000	0.000	0.000
76	A	118	THR	0	-0.075	-0.042	27.945	-0.535	-0.535	0.000	0.000	0.000	0.000
77	A	119	VAL	0	-0.037	-0.022	24.527	-0.401	-0.401	0.000	0.000	0.000	0.000
78	A	120	LEU	0	0.028	0.050	26.801	-0.207	-0.207	0.000	0.000	0.000	0.000
79	A	121	GLY	0	0.041	0.010	28.417	-0.356	-0.356	0.000	0.000	0.000	0.000
80	A	122	LEU	0	-0.056	-0.052	31.129	-0.335	-0.335	0.000	0.000	0.000	0.000
81	A	123	THR	0	-0.039	-0.029	28.780	-0.239	-0.239	0.000	0.000	0.000	0.000
82	A	124	TYR	0	-0.043	-0.064	30.017	-0.250	-0.250	0.000	0.000	0.000	0.000
83	A	125	VAL	0	-0.021	-0.002	33.662	-0.303	-0.303	0.000	0.000	0.000	0.000
84	A	126	GLN	0	-0.090	-0.038	33.282	-0.397	-0.397	0.000	0.000	0.000	0.000
85	A	127	VAL	0	-0.025	-0.013	32.979	-0.131	-0.131	0.000	0.000	0.000	0.000
86	A	128	GLN	0	0.006	0.018	35.859	-0.259	-0.259	0.000	0.000	0.000	0.000
87	A	129	LYS	1	0.963	0.999	32.687	-9.740	-9.740	0.000	0.000	0.000	0.000
88	A	130	TYR	0	0.020	-0.028	36.891	0.251	0.251	0.000	0.000	0.000	0.000
89	A	131	ASP	-1	-0.882	-0.948	39.075	8.164	8.164	0.000	0.000	0.000	0.000
90	A	132	LEU	0	0.005	0.013	33.475	0.070	0.070	0.000	0.000	0.000	0.000
91	A	133	ALA	0	-0.021	-0.011	34.683	0.188	0.188	0.000	0.000	0.000	0.000
92	A	134	VAL	0	0.024	0.019	35.763	0.102	0.102	0.000	0.000	0.000	0.000
93	A	135	PRO	0	0.021	0.003	35.836	0.017	0.017	0.000	0.000	0.000	0.000
94	A	136	LEU	0	0.003	0.014	30.339	0.044	0.044	0.000	0.000	0.000	0.000
95	A	137	LEU	0	-0.012	-0.024	33.551	0.118	0.118	0.000	0.000	0.000	0.000
96	A	138	ILE	0	-0.026	-0.009	35.614	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	139	LYS	1	0.970	0.988	33.699	-9.463	-9.463	0.000	0.000	0.000	0.000
98	A	140	VAL	0	0.025	0.019	31.037	0.026	0.026	0.000	0.000	0.000	0.000
99	A	141	ALA	0	-0.040	-0.031	33.728	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	142	GLU	-1	-0.943	-0.955	37.163	7.900	7.900	0.000	0.000	0.000	0.000
101	A	143	ALA	0	-0.004	-0.003	32.842	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	144	ASN	0	-0.074	-0.049	31.730	-0.069	-0.069	0.000	0.000	0.000	0.000
103	A	145	PRO	0	0.057	0.039	34.882	-0.055	-0.055	0.000	0.000	0.000	0.000
104	A	146	ILE	0	0.021	0.005	35.654	-0.256	-0.256	0.000	0.000	0.000	0.000
105	A	147	ASN	0	-0.047	-0.021	32.753	-0.207	-0.207	0.000	0.000	0.000	0.000
106	A	148	PHE	0	0.038	0.013	36.466	-0.071	-0.071	0.000	0.000	0.000	0.000
107	A	149	ASN	0	-0.008	-0.011	34.139	-0.363	-0.363	0.000	0.000	0.000	0.000
108	A	150	VAL	0	0.020	0.014	33.561	-0.078	-0.078	0.000	0.000	0.000	0.000
109	A	151	ARG	1	0.952	0.996	36.574	-7.934	-7.934	0.000	0.000	0.000	0.000
110	A	152	PHE	0	0.010	-0.010	40.070	-0.150	-0.150	0.000	0.000	0.000	0.000
111	A	153	ARG	1	0.921	0.959	36.668	-8.676	-8.676	0.000	0.000	0.000	0.000
112	A	154	LEU	0	0.040	0.039	38.970	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	155	GLY	0	0.038	0.023	40.229	-0.140	-0.140	0.000	0.000	0.000	0.000
114	A	156	VAL	0	-0.031	-0.033	41.716	-0.151	-0.151	0.000	0.000	0.000	0.000
115	A	157	ALA	0	0.006	0.015	39.837	-0.117	-0.117	0.000	0.000	0.000	0.000
116	A	158	LEU	0	0.002	-0.002	41.980	-0.094	-0.094	0.000	0.000	0.000	0.000
117	A	159	LYS	1	0.921	0.963	44.647	-6.491	-6.491	0.000	0.000	0.000	0.000
118	A	160	ASN	0	-0.074	-0.040	44.006	-0.197	-0.197	0.000	0.000	0.000	0.000
119	A	161	LEU	0	-0.040	-0.017	42.181	-0.076	-0.076	0.000	0.000	0.000	0.000
120	A	162	GLY	0	0.025	0.016	46.420	-0.091	-0.091	0.000	0.000	0.000	0.000
121	A	163	ARG	1	0.847	0.924	44.412	-7.312	-7.312	0.000	0.000	0.000	0.000
122	A	164	PHE	0	0.014	-0.009	49.098	0.102	0.102	0.000	0.000	0.000	0.000
123	A	165	ASP	-1	-0.799	-0.913	51.113	6.098	6.098	0.000	0.000	0.000	0.000
124	A	166	GLU	-1	-0.794	-0.887	45.833	7.092	7.092	0.000	0.000	0.000	0.000
125	A	167	ALA	0	-0.029	-0.017	46.596	0.117	0.117	0.000	0.000	0.000	0.000
126	A	168	ILE	0	-0.006	-0.012	47.673	0.087	0.087	0.000	0.000	0.000	0.000
127	A	169	ASP	-1	-0.816	-0.902	48.148	6.465	6.465	0.000	0.000	0.000	0.000
128	A	170	SER	0	-0.029	-0.027	43.745	0.159	0.159	0.000	0.000	0.000	0.000
129	A	171	PHE	0	0.003	-0.015	44.804	0.163	0.163	0.000	0.000	0.000	0.000
130	A	172	LYS	1	0.910	0.963	47.112	-6.270	-6.270	0.000	0.000	0.000	0.000
131	A	173	ILE	0	0.002	0.016	43.565	0.023	0.023	0.000	0.000	0.000	0.000
132	A	174	ALA	0	-0.040	-0.031	43.820	0.061	0.061	0.000	0.000	0.000	0.000
133	A	175	LEU	0	-0.029	-0.028	44.764	0.051	0.051	0.000	0.000	0.000	0.000
134	A	176	GLY	0	0.015	0.016	47.753	-0.088	-0.088	0.000	0.000	0.000	0.000
135	A	177	LEU	0	-0.064	-0.016	40.793	0.036	0.036	0.000	0.000	0.000	0.000
136	A	178	ARG	1	0.898	0.950	38.648	-8.005	-8.005	0.000	0.000	0.000	0.000
137	A	179	PRO	0	0.068	0.036	45.849	-0.038	-0.038	0.000	0.000	0.000	0.000
138	A	180	ASN	0	0.010	0.010	48.646	-0.199	-0.199	0.000	0.000	0.000	0.000
139	A	181	GLU	-1	-0.783	-0.871	43.117	7.543	7.543	0.000	0.000	0.000	0.000
140	A	182	GLY	0	0.068	0.036	47.584	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	183	LYS	1	0.829	0.893	41.850	-7.713	-7.713	0.000	0.000	0.000	0.000
142	A	184	VAL	0	-0.017	-0.008	45.214	0.010	0.010	0.000	0.000	0.000	0.000
143	A	185	HIS	1	0.821	0.904	47.869	-6.358	-6.358	0.000	0.000	0.000	0.000
144	A	186	ARG	1	0.854	0.890	50.579	-6.224	-6.224	0.000	0.000	0.000	0.000
145	A	187	ALA	0	-0.005	0.010	47.828	-0.067	-0.067	0.000	0.000	0.000	0.000
146	A	188	ILE	0	-0.034	-0.011	49.803	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	189	ALA	0	0.005	0.013	51.517	-0.090	-0.090	0.000	0.000	0.000	0.000
148	A	190	PHE	0	0.044	0.012	51.426	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	191	SER	0	-0.105	-0.058	50.784	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	192	TYR	0	0.018	-0.004	53.136	0.009	0.009	0.000	0.000	0.000	0.000
151	A	193	GLU	-1	-0.899	-0.949	56.358	5.527	5.527	0.000	0.000	0.000	0.000
152	A	194	GLN	0	-0.068	-0.029	54.360	-0.058	-0.058	0.000	0.000	0.000	0.000
153	A	195	MET	0	-0.073	-0.011	55.588	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	196	GLY	0	0.023	0.021	58.421	-0.079	-0.079	0.000	0.000	0.000	0.000
155	A	197	ARG	1	0.748	0.845	55.887	-5.794	-5.794	0.000	0.000	0.000	0.000
156	A	198	HIS	0	0.048	0.003	60.322	0.118	0.118	0.000	0.000	0.000	0.000
157	A	199	GLU	-1	-0.932	-0.962	62.232	4.920	4.920	0.000	0.000	0.000	0.000
158	A	200	GLU	-1	-0.792	-0.876	58.612	5.596	5.596	0.000	0.000	0.000	0.000
159	A	201	ALA	0	-0.001	-0.007	57.666	0.091	0.091	0.000	0.000	0.000	0.000
160	A	202	LEU	0	0.001	0.013	58.400	0.069	0.069	0.000	0.000	0.000	0.000
161	A	203	PRO	0	0.019	-0.005	59.281	0.025	0.025	0.000	0.000	0.000	0.000
162	A	204	HIS	0	0.036	0.039	53.998	0.130	0.130	0.000	0.000	0.000	0.000
163	A	205	PHE	0	0.027	0.007	55.906	0.082	0.082	0.000	0.000	0.000	0.000
164	A	206	LYS	1	0.932	0.966	57.606	-5.045	-5.045	0.000	0.000	0.000	0.000
165	A	207	LYS	1	0.827	0.898	55.046	-5.648	-5.648	0.000	0.000	0.000	0.000
166	A	208	ALA	0	-0.050	-0.028	53.313	0.073	0.073	0.000	0.000	0.000	0.000
167	A	209	ASN	0	0.023	-0.001	54.387	0.153	0.153	0.000	0.000	0.000	0.000
168	A	210	GLU	-1	-0.762	-0.814	57.052	5.607	5.607	0.000	0.000	0.000	0.000
169	A	211	LEU	0	-0.043	-0.048	51.357	0.055	0.055	0.000	0.000	0.000	0.000
170	A	212	ASP	-1	-0.853	-0.881	52.572	6.268	6.268	0.000	0.000	0.000	0.000
171	A	213	GLU	-1	-0.987	-0.991	54.042	5.438	5.438	0.000	0.000	0.000	0.000
172	A	214	GLY	0	-0.007	0.013	54.164	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	215	ALA	0	-0.088	-0.070	54.719	-0.066	-0.066	0.000	0.000	0.000	0.000
174	A	216	SER	0	0.018	0.009	56.251	-0.108	-0.108	0.000	0.000	0.000	0.000
175	A	217	VAL	0	0.046	-0.004	58.489	0.005	0.005	0.000	0.000	0.000	0.000
176	A	218	GLU	-1	-0.869	-0.923	59.807	5.401	5.401	0.000	0.000	0.000	0.000
177	A	219	LEU	0	0.002	-0.007	55.687	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	220	ALA	0	-0.036	-0.004	59.814	0.018	0.018	0.000	0.000	0.000	0.000
179	A	221	LEU	0	-0.053	-0.030	62.279	-0.064	-0.064	0.000	0.000	0.000	0.000
180	A	222	VAL	0	-0.013	0.011	58.477	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	223	PRO	0	-0.020	0.005	59.598	0.077	0.077	0.000	0.000	0.000	0.000
182	A	224	ARG	1	0.931	0.953	54.731	-5.599	-5.599	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:ASP)