FMO DATABASE

FMODB ID: 3J89L

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	OptAll
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	-1758567.99641
FMO2-HF: Nuclear repulsion	1689020.816424
FMO2-HF: Total energy	-69547.179986
FMO2-MP2: Total energy	-69754.698849

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.
-59.128	-53.038	0.876	-3.03	-3.935	0.022

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 : -0.853 / q_NPA : -0.939

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	0.881	0.949	3.578	-36.563	-34.773	-0.008	-0.859	-0.923	0.003
4	A	46	GLN	0	0.065	0.023	3.247	-11.991	-9.940	0.111	-1.001	-1.160	0.007
5	A	47	VAL	0	0.057	0.034	2.834	-10.777	-8.590	0.774	-1.165	-1.796	0.012
6	A	48	TYR	0	-0.015	-0.010	5.634	-8.974	-8.912	-0.001	-0.005	-0.056	0.000
7	A	49	TYR	0	-0.029	-0.029	7.921	-4.882	-4.882	0.000	0.000	0.000	0.000
8	A	50	ARG	1	0.851	0.908	7.324	-35.816	-35.816	0.000	0.000	0.000	0.000
9	A	51	ASP	-1	-0.805	-0.901	9.177	29.994	29.994	0.000	0.000	0.000	0.000
10	A	52	LYS	1	0.899	0.953	11.465	-22.067	-22.067	0.000	0.000	0.000	0.000
11	A	53	GLY	0	0.040	0.009	12.754	-2.096	-2.096	0.000	0.000	0.000	0.000
12	A	54	ILE	0	0.009	0.003	12.105	-2.203	-2.203	0.000	0.000	0.000	0.000
13	A	55	SER	0	-0.078	-0.031	15.330	-1.729	-1.729	0.000	0.000	0.000	0.000
14	A	56	HIS	0	0.017	0.006	17.096	-1.695	-1.695	0.000	0.000	0.000	0.000
15	A	57	ALA	0	0.018	0.014	18.303	-1.042	-1.042	0.000	0.000	0.000	0.000
16	A	58	LYS	1	0.785	0.879	16.564	-19.758	-19.758	0.000	0.000	0.000	0.000
17	A	59	ALA	0	-0.027	-0.007	21.289	-0.584	-0.584	0.000	0.000	0.000	0.000
18	A	60	GLY	0	0.014	0.015	23.460	-0.435	-0.435	0.000	0.000	0.000	0.000
19	A	61	ARG	1	0.873	0.941	20.332	-15.207	-15.207	0.000	0.000	0.000	0.000
20	A	62	TYR	0	0.034	0.003	21.483	0.471	0.471	0.000	0.000	0.000	0.000
21	A	63	SER	0	0.081	0.036	21.086	0.462	0.462	0.000	0.000	0.000	0.000
22	A	64	GLN	0	-0.009	-0.011	19.068	0.439	0.439	0.000	0.000	0.000	0.000
23	A	65	ALA	0	-0.009	-0.003	16.992	1.039	1.039	0.000	0.000	0.000	0.000
24	A	66	VAL	0	0.027	0.020	16.262	1.192	1.192	0.000	0.000	0.000	0.000
25	A	67	MET	0	-0.004	0.003	16.396	0.777	0.777	0.000	0.000	0.000	0.000
26	A	68	LEU	0	-0.082	-0.021	12.657	0.779	0.779	0.000	0.000	0.000	0.000
27	A	69	LEU	0	0.034	0.011	11.853	1.967	1.967	0.000	0.000	0.000	0.000
28	A	70	GLU	-1	-0.770	-0.863	12.409	17.589	17.589	0.000	0.000	0.000	0.000
29	A	71	GLN	0	-0.083	-0.039	9.886	0.553	0.553	0.000	0.000	0.000	0.000
30	A	72	VAL	0	-0.069	-0.042	7.016	2.877	2.877	0.000	0.000	0.000	0.000
31	A	73	TYR	0	-0.011	-0.004	8.898	1.665	1.665	0.000	0.000	0.000	0.000
32	A	74	ASP	-1	-0.791	-0.891	10.564	23.774	23.774	0.000	0.000	0.000	0.000
33	A	75	ALA	0	-0.031	-0.003	12.359	-0.381	-0.381	0.000	0.000	0.000	0.000
34	A	76	ASP	-1	-0.904	-0.941	14.283	17.191	17.191	0.000	0.000	0.000	0.000
35	A	77	ALA	0	-0.074	-0.044	10.284	-0.580	-0.580	0.000	0.000	0.000	0.000
36	A	78	PHE	0	-0.030	-0.011	11.068	1.990	1.990	0.000	0.000	0.000	0.000
37	A	79	ASP	-1	-0.740	-0.851	10.338	28.995	28.995	0.000	0.000	0.000	0.000
38	A	80	VAL	0	0.073	0.025	12.722	-0.826	-0.826	0.000	0.000	0.000	0.000
39	A	81	ASP	-1	-0.845	-0.918	14.067	18.698	18.698	0.000	0.000	0.000	0.000
40	A	82	VAL	0	0.015	0.004	10.247	-0.996	-0.996	0.000	0.000	0.000	0.000
41	A	83	ALA	0	0.043	0.034	13.690	-1.130	-1.130	0.000	0.000	0.000	0.000
42	A	84	LEU	0	0.002	0.008	16.442	-1.238	-1.238	0.000	0.000	0.000	0.000
43	A	85	HIS	0	-0.055	-0.052	16.602	-2.059	-2.059	0.000	0.000	0.000	0.000
44	A	86	LEU	0	0.010	0.017	15.033	-0.640	-0.640	0.000	0.000	0.000	0.000
45	A	87	GLY	0	0.058	0.038	17.902	-0.800	-0.800	0.000	0.000	0.000	0.000
46	A	88	ILE	0	-0.050	-0.033	20.920	-0.893	-0.893	0.000	0.000	0.000	0.000
47	A	89	ALA	0	-0.025	-0.015	19.830	-0.683	-0.683	0.000	0.000	0.000	0.000
48	A	90	TYR	0	-0.014	-0.019	18.426	-0.455	-0.455	0.000	0.000	0.000	0.000
49	A	91	VAL	0	-0.010	0.001	23.242	-0.625	-0.625	0.000	0.000	0.000	0.000
50	A	92	LYS	1	0.853	0.921	25.107	-11.837	-11.837	0.000	0.000	0.000	0.000
51	A	93	THR	0	-0.056	-0.046	23.892	-0.153	-0.153	0.000	0.000	0.000	0.000
52	A	94	GLY	0	0.022	0.025	26.695	-0.170	-0.170	0.000	0.000	0.000	0.000
53	A	95	ALA	0	0.005	0.018	24.728	-0.294	-0.294	0.000	0.000	0.000	0.000
54	A	96	VAL	0	-0.012	-0.024	25.910	0.372	0.372	0.000	0.000	0.000	0.000
55	A	97	ASP	-1	-0.833	-0.913	27.195	10.468	10.468	0.000	0.000	0.000	0.000
56	A	98	ARG	1	0.922	0.953	18.925	-15.223	-15.223	0.000	0.000	0.000	0.000
57	A	99	GLY	0	0.011	-0.002	22.825	0.671	0.671	0.000	0.000	0.000	0.000
58	A	100	THR	0	-0.047	-0.042	23.545	0.173	0.173	0.000	0.000	0.000	0.000
59	A	101	GLU	-1	-0.951	-0.958	21.643	14.058	14.058	0.000	0.000	0.000	0.000
60	A	102	LEU	0	0.010	0.013	17.428	0.255	0.255	0.000	0.000	0.000	0.000
61	A	103	LEU	0	-0.057	-0.012	20.777	0.410	0.410	0.000	0.000	0.000	0.000
62	A	104	GLU	-1	-0.792	-0.883	23.147	11.065	11.065	0.000	0.000	0.000	0.000
63	A	105	ARG	1	0.799	0.894	17.588	-16.724	-16.724	0.000	0.000	0.000	0.000
64	A	106	SER	0	-0.043	-0.056	19.625	0.511	0.511	0.000	0.000	0.000	0.000
65	A	107	LEU	0	-0.069	-0.030	20.872	0.000	0.000	0.000	0.000	0.000	0.000
66	A	108	ALA	0	-0.018	-0.008	23.646	-0.384	-0.384	0.000	0.000	0.000	0.000
67	A	109	ASP	-1	-0.844	-0.916	19.442	15.440	15.440	0.000	0.000	0.000	0.000
68	A	110	ALA	0	-0.020	-0.005	20.659	0.390	0.390	0.000	0.000	0.000	0.000
69	A	111	PRO	0	-0.005	0.004	22.670	-0.315	-0.315	0.000	0.000	0.000	0.000
70	A	112	ASP	-1	-0.917	-0.952	23.925	13.127	13.127	0.000	0.000	0.000	0.000
71	A	113	ASN	0	0.034	0.016	20.878	-0.585	-0.585	0.000	0.000	0.000	0.000
72	A	114	VAL	0	0.050	0.005	24.794	-0.138	-0.138	0.000	0.000	0.000	0.000
73	A	115	LYS	1	0.850	0.946	21.261	-14.992	-14.992	0.000	0.000	0.000	0.000
74	A	116	VAL	0	0.029	0.015	21.788	-0.101	-0.101	0.000	0.000	0.000	0.000
75	A	117	ALA	0	0.048	0.030	24.595	-0.364	-0.364	0.000	0.000	0.000	0.000
76	A	118	THR	0	-0.063	-0.052	28.242	-0.551	-0.551	0.000	0.000	0.000	0.000
77	A	119	VAL	0	-0.042	-0.022	24.532	-0.378	-0.378	0.000	0.000	0.000	0.000
78	A	120	LEU	0	0.032	0.050	26.806	-0.206	-0.206	0.000	0.000	0.000	0.000
79	A	121	GLY	0	0.067	0.029	28.441	-0.334	-0.334	0.000	0.000	0.000	0.000
80	A	122	LEU	0	-0.051	-0.043	31.250	-0.363	-0.363	0.000	0.000	0.000	0.000
81	A	123	THR	0	-0.038	-0.030	28.770	-0.192	-0.192	0.000	0.000	0.000	0.000
82	A	124	TYR	0	-0.054	-0.072	29.989	-0.245	-0.245	0.000	0.000	0.000	0.000
83	A	125	VAL	0	-0.028	-0.017	33.658	-0.302	-0.302	0.000	0.000	0.000	0.000
84	A	126	GLN	0	-0.086	-0.030	33.188	-0.393	-0.393	0.000	0.000	0.000	0.000
85	A	127	VAL	0	-0.031	-0.021	32.875	-0.143	-0.143	0.000	0.000	0.000	0.000
86	A	128	GLN	0	0.016	0.018	35.719	-0.251	-0.251	0.000	0.000	0.000	0.000
87	A	129	LYS	1	0.931	0.998	32.174	-9.897	-9.897	0.000	0.000	0.000	0.000
88	A	130	TYR	0	0.019	-0.036	36.836	0.240	0.240	0.000	0.000	0.000	0.000
89	A	131	ASP	-1	-0.874	-0.937	39.011	8.190	8.190	0.000	0.000	0.000	0.000
90	A	132	LEU	0	0.005	0.008	33.357	0.052	0.052	0.000	0.000	0.000	0.000
91	A	133	ALA	0	-0.024	-0.009	34.678	0.211	0.211	0.000	0.000	0.000	0.000
92	A	134	VAL	0	0.002	0.003	35.753	0.127	0.127	0.000	0.000	0.000	0.000
93	A	135	PRO	0	-0.002	-0.004	35.831	0.018	0.018	0.000	0.000	0.000	0.000
94	A	136	LEU	0	-0.007	0.016	30.543	0.106	0.106	0.000	0.000	0.000	0.000
95	A	137	LEU	0	-0.010	-0.027	33.454	0.074	0.074	0.000	0.000	0.000	0.000
96	A	138	ILE	0	0.014	0.007	35.669	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	139	LYS	1	0.967	0.989	33.778	-9.460	-9.460	0.000	0.000	0.000	0.000
98	A	140	VAL	0	0.003	0.000	31.124	0.033	0.033	0.000	0.000	0.000	0.000
99	A	141	ALA	0	-0.034	-0.026	33.800	0.012	0.012	0.000	0.000	0.000	0.000
100	A	142	GLU	-1	-0.875	-0.916	37.085	7.693	7.693	0.000	0.000	0.000	0.000
101	A	143	ALA	0	-0.013	-0.003	32.775	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	144	ASN	0	-0.038	-0.031	32.124	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	145	PRO	0	0.053	0.039	35.236	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	146	ILE	0	0.026	0.009	35.918	-0.241	-0.241	0.000	0.000	0.000	0.000
105	A	147	ASN	0	-0.025	0.001	32.837	-0.152	-0.152	0.000	0.000	0.000	0.000
106	A	148	PHE	0	0.019	0.000	36.571	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	149	ASN	0	0.017	0.014	34.496	-0.345	-0.345	0.000	0.000	0.000	0.000
108	A	150	VAL	0	0.012	0.007	33.450	-0.086	-0.086	0.000	0.000	0.000	0.000
109	A	151	ARG	1	0.896	0.946	36.623	-7.987	-7.987	0.000	0.000	0.000	0.000
110	A	152	PHE	0	0.014	-0.002	40.164	-0.176	-0.176	0.000	0.000	0.000	0.000
111	A	153	ARG	1	0.895	0.933	36.876	-8.714	-8.714	0.000	0.000	0.000	0.000
112	A	154	LEU	0	0.027	0.027	39.060	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	155	GLY	0	0.064	0.030	40.316	-0.131	-0.131	0.000	0.000	0.000	0.000
114	A	156	VAL	0	-0.039	-0.025	41.661	-0.160	-0.160	0.000	0.000	0.000	0.000
115	A	157	ALA	0	-0.001	0.011	39.851	-0.111	-0.111	0.000	0.000	0.000	0.000
116	A	158	LEU	0	-0.021	-0.012	41.984	-0.106	-0.106	0.000	0.000	0.000	0.000
117	A	159	LYS	1	0.843	0.920	44.826	-6.459	-6.459	0.000	0.000	0.000	0.000
118	A	160	ASN	0	-0.065	-0.043	43.993	-0.218	-0.218	0.000	0.000	0.000	0.000
119	A	161	LEU	0	-0.043	-0.016	42.015	-0.082	-0.082	0.000	0.000	0.000	0.000
120	A	162	GLY	0	0.034	0.021	46.363	-0.082	-0.082	0.000	0.000	0.000	0.000
121	A	163	ARG	1	0.858	0.931	44.840	-7.262	-7.262	0.000	0.000	0.000	0.000
122	A	164	PHE	0	0.021	-0.018	49.056	0.100	0.100	0.000	0.000	0.000	0.000
123	A	165	ASP	-1	-0.782	-0.892	51.303	6.055	6.055	0.000	0.000	0.000	0.000
124	A	166	GLU	-1	-0.803	-0.884	46.081	7.042	7.042	0.000	0.000	0.000	0.000
125	A	167	ALA	0	-0.024	-0.005	46.653	0.155	0.155	0.000	0.000	0.000	0.000
126	A	168	ILE	0	0.016	0.003	47.718	0.068	0.068	0.000	0.000	0.000	0.000
127	A	169	ASP	-1	-0.842	-0.919	48.082	6.460	6.460	0.000	0.000	0.000	0.000
128	A	170	SER	0	-0.055	-0.029	43.839	0.149	0.149	0.000	0.000	0.000	0.000
129	A	171	PHE	0	-0.018	-0.029	44.777	0.156	0.156	0.000	0.000	0.000	0.000
130	A	172	LYS	1	0.879	0.949	47.290	-6.237	-6.237	0.000	0.000	0.000	0.000
131	A	173	ILE	0	0.017	0.017	43.735	0.012	0.012	0.000	0.000	0.000	0.000
132	A	174	ALA	0	-0.037	-0.020	43.780	0.084	0.084	0.000	0.000	0.000	0.000
133	A	175	LEU	0	-0.021	-0.030	44.795	0.038	0.038	0.000	0.000	0.000	0.000
134	A	176	GLY	0	0.000	0.008	47.948	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	177	LEU	0	-0.047	-0.010	40.905	0.036	0.036	0.000	0.000	0.000	0.000
136	A	178	ARG	1	0.876	0.938	39.003	-7.883	-7.883	0.000	0.000	0.000	0.000
137	A	179	PRO	0	0.076	0.045	46.131	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	180	ASN	0	0.028	0.023	49.016	-0.196	-0.196	0.000	0.000	0.000	0.000
139	A	181	GLU	-1	-0.772	-0.868	43.395	7.483	7.483	0.000	0.000	0.000	0.000
140	A	182	GLY	0	0.048	0.031	47.780	-0.055	-0.055	0.000	0.000	0.000	0.000
141	A	183	LYS	1	0.834	0.889	42.203	-7.630	-7.630	0.000	0.000	0.000	0.000
142	A	184	VAL	0	-0.018	-0.001	45.181	0.000	0.000	0.000	0.000	0.000	0.000
143	A	185	HIS	1	0.824	0.896	47.887	-6.337	-6.337	0.000	0.000	0.000	0.000
144	A	186	ARG	1	0.828	0.873	50.718	-6.212	-6.212	0.000	0.000	0.000	0.000
145	A	187	ALA	0	-0.018	0.000	47.851	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	188	ILE	0	-0.001	0.011	49.818	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	189	ALA	0	0.011	0.022	51.647	-0.093	-0.093	0.000	0.000	0.000	0.000
148	A	190	PHE	0	0.050	0.011	51.805	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	191	SER	0	-0.082	-0.040	50.831	0.045	0.045	0.000	0.000	0.000	0.000
150	A	192	TYR	0	-0.021	-0.038	53.170	0.007	0.007	0.000	0.000	0.000	0.000
151	A	193	GLU	-1	-0.855	-0.919	56.542	5.598	5.598	0.000	0.000	0.000	0.000
152	A	194	GLN	0	-0.093	-0.058	54.667	-0.083	-0.083	0.000	0.000	0.000	0.000
153	A	195	MET	0	-0.039	0.002	55.643	0.032	0.032	0.000	0.000	0.000	0.000
154	A	196	GLY	0	0.016	0.012	58.610	-0.077	-0.077	0.000	0.000	0.000	0.000
155	A	197	ARG	1	0.780	0.873	55.851	-5.791	-5.791	0.000	0.000	0.000	0.000
156	A	198	HIS	0	0.048	-0.004	60.618	0.111	0.111	0.000	0.000	0.000	0.000
157	A	199	GLU	-1	-0.937	-0.966	62.394	4.904	4.904	0.000	0.000	0.000	0.000
158	A	200	GLU	-1	-0.806	-0.875	58.332	5.627	5.627	0.000	0.000	0.000	0.000
159	A	201	ALA	0	-0.015	-0.013	57.689	0.096	0.096	0.000	0.000	0.000	0.000
160	A	202	LEU	0	0.001	0.008	58.449	0.062	0.062	0.000	0.000	0.000	0.000
161	A	203	PRO	0	0.009	-0.002	59.309	0.016	0.016	0.000	0.000	0.000	0.000
162	A	204	HIS	0	0.041	0.042	54.165	0.108	0.108	0.000	0.000	0.000	0.000
163	A	205	PHE	0	0.030	0.005	55.868	0.081	0.081	0.000	0.000	0.000	0.000
164	A	206	LYS	1	0.929	0.970	57.654	-5.032	-5.032	0.000	0.000	0.000	0.000
165	A	207	LYS	1	0.831	0.887	55.593	-5.589	-5.589	0.000	0.000	0.000	0.000
166	A	208	ALA	0	-0.033	-0.025	53.437	0.091	0.091	0.000	0.000	0.000	0.000
167	A	209	ASN	0	0.014	0.006	54.424	0.150	0.150	0.000	0.000	0.000	0.000
168	A	210	GLU	-1	-0.766	-0.838	56.972	5.591	5.591	0.000	0.000	0.000	0.000
169	A	211	LEU	0	-0.055	-0.031	51.667	0.053	0.053	0.000	0.000	0.000	0.000
170	A	212	ASP	-1	-0.841	-0.876	52.652	6.269	6.269	0.000	0.000	0.000	0.000
171	A	213	GLU	-1	-0.987	-0.990	53.961	5.440	5.440	0.000	0.000	0.000	0.000
172	A	214	GLY	0	-0.016	0.003	54.077	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	215	ALA	0	-0.068	-0.044	55.141	0.033	0.033	0.000	0.000	0.000	0.000
174	A	216	SER	0	-0.002	-0.020	56.292	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	217	VAL	0	0.059	0.010	58.269	0.003	0.003	0.000	0.000	0.000	0.000
176	A	218	GLU	-1	-0.863	-0.908	59.590	5.431	5.431	0.000	0.000	0.000	0.000
177	A	219	LEU	0	-0.007	-0.016	55.321	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	220	ALA	0	-0.037	-0.009	59.441	0.028	0.028	0.000	0.000	0.000	0.000
179	A	221	LEU	0	-0.025	-0.021	61.850	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	222	VAL	0	-0.002	0.020	58.386	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	223	PRO	0	0.010	0.017	59.866	0.062	0.062	0.000	0.000	0.000	0.000
182	A	224	ARG	1	0.878	0.935	55.081	-5.518	-5.518	0.000	0.000	0.000	0.000

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