FMO DATABASE

FMODB ID: NNJ9Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1750260.224494
FMO2-HF: Nuclear repulsion	1680714.845692
FMO2-HF: Total energy	-69545.378803
FMO2-MP2: Total energy	-69752.933231

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.
-43.887	-38.885	0.252	-2.224	-3.031	0.01

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 : -0.832 / q_NPA : -0.921

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	0.898	0.949	3.791	-34.694	-32.918	-0.010	-0.801	-0.965	0.002
4	A	46	GLN	0	0.047	0.015	2.890	-10.726	-9.352	0.132	-0.562	-0.945	0.003
5	A	47	VAL	0	0.056	0.019	3.327	-7.742	-5.890	0.130	-0.861	-1.121	0.005
6	A	48	TYR	0	-0.004	0.003	5.822	-7.343	-7.343	0.000	0.000	0.000	0.000
7	A	49	TYR	0	0.006	-0.010	7.874	-4.815	-4.815	0.000	0.000	0.000	0.000
8	A	50	ARG	1	0.923	0.968	7.675	-34.901	-34.901	0.000	0.000	0.000	0.000
9	A	51	ASP	-1	-0.882	-0.933	9.716	28.573	28.573	0.000	0.000	0.000	0.000
10	A	52	LYS	1	0.894	0.942	11.772	-21.017	-21.017	0.000	0.000	0.000	0.000
11	A	53	GLY	0	0.034	0.015	12.977	-1.975	-1.975	0.000	0.000	0.000	0.000
12	A	54	ILE	0	0.030	0.002	12.625	-2.005	-2.005	0.000	0.000	0.000	0.000
13	A	55	SER	0	-0.050	-0.025	15.582	-1.801	-1.801	0.000	0.000	0.000	0.000
14	A	56	HIS	0	-0.042	-0.027	17.173	-1.563	-1.563	0.000	0.000	0.000	0.000
15	A	57	ALA	0	0.020	0.015	18.375	-1.026	-1.026	0.000	0.000	0.000	0.000
16	A	58	LYS	1	0.893	0.949	17.690	-18.468	-18.468	0.000	0.000	0.000	0.000
17	A	59	ALA	0	-0.036	-0.009	21.713	-0.683	-0.683	0.000	0.000	0.000	0.000
18	A	60	GLY	0	0.017	0.018	23.633	-0.623	-0.623	0.000	0.000	0.000	0.000
19	A	61	ARG	1	0.873	0.939	21.388	-14.442	-14.442	0.000	0.000	0.000	0.000
20	A	62	TYR	0	0.061	0.015	21.396	0.501	0.501	0.000	0.000	0.000	0.000
21	A	63	SER	0	0.072	0.032	21.357	0.488	0.488	0.000	0.000	0.000	0.000
22	A	64	GLN	0	-0.009	-0.010	19.043	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	65	ALA	0	-0.001	-0.003	17.278	0.951	0.951	0.000	0.000	0.000	0.000
24	A	66	VAL	0	0.046	0.027	16.451	1.135	1.135	0.000	0.000	0.000	0.000
25	A	67	MET	0	-0.020	-0.005	16.552	0.528	0.528	0.000	0.000	0.000	0.000
26	A	68	LEU	0	-0.062	-0.028	12.680	0.721	0.721	0.000	0.000	0.000	0.000
27	A	69	LEU	0	0.009	0.007	11.891	1.789	1.789	0.000	0.000	0.000	0.000
28	A	70	GLU	-1	-0.835	-0.887	12.598	17.386	17.386	0.000	0.000	0.000	0.000
29	A	71	GLN	0	-0.107	-0.053	10.027	1.314	1.314	0.000	0.000	0.000	0.000
30	A	72	VAL	0	-0.048	-0.032	7.372	1.966	1.966	0.000	0.000	0.000	0.000
31	A	73	TYR	0	-0.034	-0.018	8.973	1.678	1.678	0.000	0.000	0.000	0.000
32	A	74	ASP	-1	-0.831	-0.918	10.122	26.261	26.261	0.000	0.000	0.000	0.000
33	A	75	ALA	0	-0.065	-0.028	12.162	-0.182	-0.182	0.000	0.000	0.000	0.000
34	A	76	ASP	-1	-0.922	-0.951	13.542	18.375	18.375	0.000	0.000	0.000	0.000
35	A	77	ALA	0	-0.052	-0.022	10.400	-0.382	-0.382	0.000	0.000	0.000	0.000
36	A	78	PHE	0	-0.015	-0.001	11.467	1.393	1.393	0.000	0.000	0.000	0.000
37	A	79	ASP	-1	-0.749	-0.882	9.694	31.379	31.379	0.000	0.000	0.000	0.000
38	A	80	VAL	0	0.039	0.007	12.437	-1.052	-1.052	0.000	0.000	0.000	0.000
39	A	81	ASP	-1	-0.934	-0.975	13.737	19.244	19.244	0.000	0.000	0.000	0.000
40	A	82	VAL	0	-0.026	-0.017	10.144	-1.227	-1.227	0.000	0.000	0.000	0.000
41	A	83	ALA	0	0.071	0.050	13.597	-1.078	-1.078	0.000	0.000	0.000	0.000
42	A	84	LEU	0	0.016	0.014	16.496	-1.342	-1.342	0.000	0.000	0.000	0.000
43	A	85	HIS	0	-0.055	-0.054	16.572	-1.853	-1.853	0.000	0.000	0.000	0.000
44	A	86	LEU	0	0.017	0.031	15.185	-0.871	-0.871	0.000	0.000	0.000	0.000
45	A	87	GLY	0	0.051	0.028	17.998	-0.860	-0.860	0.000	0.000	0.000	0.000
46	A	88	ILE	0	-0.042	-0.028	21.057	-0.908	-0.908	0.000	0.000	0.000	0.000
47	A	89	ALA	0	-0.041	-0.019	20.096	-0.697	-0.697	0.000	0.000	0.000	0.000
48	A	90	TYR	0	-0.040	-0.052	18.976	-0.406	-0.406	0.000	0.000	0.000	0.000
49	A	91	VAL	0	-0.004	0.004	23.286	-0.648	-0.648	0.000	0.000	0.000	0.000
50	A	92	LYS	1	0.850	0.923	25.639	-11.726	-11.726	0.000	0.000	0.000	0.000
51	A	93	THR	0	-0.047	-0.027	24.121	-0.250	-0.250	0.000	0.000	0.000	0.000
52	A	94	GLY	0	0.003	0.006	27.084	-0.200	-0.200	0.000	0.000	0.000	0.000
53	A	95	ALA	0	-0.001	0.014	24.938	-0.255	-0.255	0.000	0.000	0.000	0.000
54	A	96	VAL	0	0.015	-0.011	25.844	0.440	0.440	0.000	0.000	0.000	0.000
55	A	97	ASP	-1	-0.869	-0.927	27.469	10.529	10.529	0.000	0.000	0.000	0.000
56	A	98	ARG	1	0.956	0.988	19.512	-14.894	-14.894	0.000	0.000	0.000	0.000
57	A	99	GLY	0	0.013	-0.007	22.940	0.555	0.555	0.000	0.000	0.000	0.000
58	A	100	THR	0	-0.058	-0.046	23.504	0.296	0.296	0.000	0.000	0.000	0.000
59	A	101	GLU	-1	-0.916	-0.935	22.645	13.526	13.526	0.000	0.000	0.000	0.000
60	A	102	LEU	0	0.017	0.010	17.598	0.311	0.311	0.000	0.000	0.000	0.000
61	A	103	LEU	0	-0.064	-0.032	21.051	0.318	0.318	0.000	0.000	0.000	0.000
62	A	104	GLU	-1	-0.812	-0.887	23.187	11.096	11.096	0.000	0.000	0.000	0.000
63	A	105	ARG	1	0.932	0.982	17.675	-16.440	-16.440	0.000	0.000	0.000	0.000
64	A	106	SER	0	-0.018	-0.041	19.482	0.619	0.619	0.000	0.000	0.000	0.000
65	A	107	LEU	0	-0.086	-0.045	20.787	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	108	ALA	0	-0.032	-0.005	23.638	-0.258	-0.258	0.000	0.000	0.000	0.000
67	A	109	ASP	-1	-0.913	-0.952	19.509	15.643	15.643	0.000	0.000	0.000	0.000
68	A	110	ALA	0	-0.044	-0.018	20.456	0.297	0.297	0.000	0.000	0.000	0.000
69	A	111	PRO	0	-0.006	-0.001	22.379	-0.330	-0.330	0.000	0.000	0.000	0.000
70	A	112	ASP	-1	-0.917	-0.957	23.883	13.069	13.069	0.000	0.000	0.000	0.000
71	A	113	ASN	0	-0.001	-0.003	20.968	-0.623	-0.623	0.000	0.000	0.000	0.000
72	A	114	VAL	0	0.069	0.026	24.776	-0.224	-0.224	0.000	0.000	0.000	0.000
73	A	115	LYS	1	0.923	0.986	21.936	-14.542	-14.542	0.000	0.000	0.000	0.000
74	A	116	VAL	0	0.020	0.007	21.614	-0.137	-0.137	0.000	0.000	0.000	0.000
75	A	117	ALA	0	0.080	0.046	24.518	-0.327	-0.327	0.000	0.000	0.000	0.000
76	A	118	THR	0	-0.082	-0.057	28.095	-0.529	-0.529	0.000	0.000	0.000	0.000
77	A	119	VAL	0	-0.024	-0.012	24.748	-0.398	-0.398	0.000	0.000	0.000	0.000
78	A	120	LEU	0	0.027	0.087	26.942	-0.210	-0.210	0.000	0.000	0.000	0.000
79	A	121	GLY	0	0.038	0.012	28.558	-0.356	-0.356	0.000	0.000	0.000	0.000
80	A	122	LEU	0	-0.053	-0.055	31.111	-0.341	-0.341	0.000	0.000	0.000	0.000
81	A	123	THR	0	-0.052	-0.073	29.014	-0.203	-0.203	0.000	0.000	0.000	0.000
82	A	124	TYR	0	-0.029	-0.057	30.026	-0.246	-0.246	0.000	0.000	0.000	0.000
83	A	125	VAL	0	-0.035	-0.007	33.813	-0.302	-0.302	0.000	0.000	0.000	0.000
84	A	126	GLN	0	-0.091	-0.038	33.206	-0.481	-0.481	0.000	0.000	0.000	0.000
85	A	127	VAL	0	-0.023	-0.010	33.014	-0.127	-0.127	0.000	0.000	0.000	0.000
86	A	128	GLN	0	0.032	0.052	36.036	-0.225	-0.225	0.000	0.000	0.000	0.000
87	A	129	LYS	1	0.975	0.999	33.481	-9.491	-9.491	0.000	0.000	0.000	0.000
88	A	130	TYR	0	-0.003	-0.056	37.014	0.258	0.258	0.000	0.000	0.000	0.000
89	A	131	ASP	-1	-0.898	-0.956	39.189	8.069	8.069	0.000	0.000	0.000	0.000
90	A	132	LEU	0	0.005	0.013	33.439	0.059	0.059	0.000	0.000	0.000	0.000
91	A	133	ALA	0	-0.019	-0.007	34.800	0.186	0.186	0.000	0.000	0.000	0.000
92	A	134	VAL	0	0.016	0.012	35.881	0.097	0.097	0.000	0.000	0.000	0.000
93	A	135	PRO	0	0.028	0.004	35.822	0.014	0.014	0.000	0.000	0.000	0.000
94	A	136	LEU	0	0.000	0.012	30.222	0.053	0.053	0.000	0.000	0.000	0.000
95	A	137	LEU	0	-0.012	-0.025	33.899	0.111	0.111	0.000	0.000	0.000	0.000
96	A	138	ILE	0	-0.014	-0.002	35.733	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	139	LYS	1	0.978	0.990	33.607	-9.356	-9.356	0.000	0.000	0.000	0.000
98	A	140	VAL	0	0.016	0.018	31.174	0.024	0.024	0.000	0.000	0.000	0.000
99	A	141	ALA	0	-0.042	-0.032	33.837	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	142	GLU	-1	-0.959	-0.963	37.287	7.890	7.890	0.000	0.000	0.000	0.000
101	A	143	ALA	0	0.004	0.000	32.940	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	144	ASN	0	-0.057	-0.036	32.311	-0.092	-0.092	0.000	0.000	0.000	0.000
103	A	145	PRO	0	0.062	0.040	35.045	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	146	ILE	0	0.013	0.006	36.110	-0.258	-0.258	0.000	0.000	0.000	0.000
105	A	147	ASN	0	-0.042	-0.027	32.947	-0.199	-0.199	0.000	0.000	0.000	0.000
106	A	148	PHE	0	0.044	0.010	36.646	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	149	ASN	0	-0.017	-0.013	34.498	-0.371	-0.371	0.000	0.000	0.000	0.000
108	A	150	VAL	0	0.002	0.003	33.922	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	151	ARG	1	0.956	0.992	36.749	-7.873	-7.873	0.000	0.000	0.000	0.000
110	A	152	PHE	0	0.028	-0.008	40.236	-0.132	-0.132	0.000	0.000	0.000	0.000
111	A	153	ARG	1	0.912	0.959	36.730	-8.579	-8.579	0.000	0.000	0.000	0.000
112	A	154	LEU	0	0.033	0.037	39.145	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	155	GLY	0	0.043	0.024	40.381	-0.136	-0.136	0.000	0.000	0.000	0.000
114	A	156	VAL	0	-0.040	-0.036	41.894	-0.146	-0.146	0.000	0.000	0.000	0.000
115	A	157	ALA	0	0.002	0.007	39.973	-0.110	-0.110	0.000	0.000	0.000	0.000
116	A	158	LEU	0	0.014	-0.001	42.132	-0.084	-0.084	0.000	0.000	0.000	0.000
117	A	159	LYS	1	0.956	0.980	44.782	-6.511	-6.511	0.000	0.000	0.000	0.000
118	A	160	ASN	0	-0.072	-0.034	44.217	-0.187	-0.187	0.000	0.000	0.000	0.000
119	A	161	LEU	0	-0.050	-0.024	42.275	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	162	GLY	0	0.023	0.021	46.547	-0.087	-0.087	0.000	0.000	0.000	0.000
121	A	163	ARG	1	0.917	0.971	43.376	-7.333	-7.333	0.000	0.000	0.000	0.000
122	A	164	PHE	0	0.010	-0.012	49.225	0.098	0.098	0.000	0.000	0.000	0.000
123	A	165	ASP	-1	-0.880	-0.943	51.252	6.154	6.154	0.000	0.000	0.000	0.000
124	A	166	GLU	-1	-0.821	-0.914	46.151	7.035	7.035	0.000	0.000	0.000	0.000
125	A	167	ALA	0	-0.051	-0.027	46.738	0.121	0.121	0.000	0.000	0.000	0.000
126	A	168	ILE	0	-0.020	-0.023	47.818	0.078	0.078	0.000	0.000	0.000	0.000
127	A	169	ASP	-1	-0.869	-0.923	48.425	6.456	6.456	0.000	0.000	0.000	0.000
128	A	170	SER	0	-0.026	-0.027	43.921	0.169	0.169	0.000	0.000	0.000	0.000
129	A	171	PHE	0	-0.001	-0.017	45.050	0.161	0.161	0.000	0.000	0.000	0.000
130	A	172	LYS	1	0.986	1.004	47.283	-6.135	-6.135	0.000	0.000	0.000	0.000
131	A	173	ILE	0	0.006	0.017	43.707	0.022	0.022	0.000	0.000	0.000	0.000
132	A	174	ALA	0	-0.040	-0.028	43.986	0.059	0.059	0.000	0.000	0.000	0.000
133	A	175	LEU	0	-0.038	-0.039	44.946	0.037	0.037	0.000	0.000	0.000	0.000
134	A	176	GLY	0	0.013	0.018	47.907	-0.090	-0.090	0.000	0.000	0.000	0.000
135	A	177	LEU	0	-0.064	-0.012	40.978	0.038	0.038	0.000	0.000	0.000	0.000
136	A	178	ARG	1	0.922	0.956	38.567	-7.992	-7.992	0.000	0.000	0.000	0.000
137	A	179	PRO	0	0.064	0.040	46.067	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	180	ASN	0	0.003	-0.014	48.862	-0.209	-0.209	0.000	0.000	0.000	0.000
139	A	181	GLU	-1	-0.892	-0.940	44.373	7.395	7.395	0.000	0.000	0.000	0.000
140	A	182	GLY	0	0.069	0.029	47.823	-0.058	-0.058	0.000	0.000	0.000	0.000
141	A	183	LYS	1	0.924	0.966	40.931	-7.856	-7.856	0.000	0.000	0.000	0.000
142	A	184	VAL	0	-0.019	-0.013	45.564	0.018	0.018	0.000	0.000	0.000	0.000
143	A	185	HIS	1	0.826	0.914	48.082	-6.323	-6.323	0.000	0.000	0.000	0.000
144	A	186	ARG	1	0.955	0.984	50.755	-6.221	-6.221	0.000	0.000	0.000	0.000
145	A	187	ALA	0	-0.019	-0.004	48.053	-0.066	-0.066	0.000	0.000	0.000	0.000
146	A	188	ILE	0	-0.036	-0.017	50.005	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	189	ALA	0	0.010	0.018	51.704	-0.086	-0.086	0.000	0.000	0.000	0.000
148	A	190	PHE	0	0.017	-0.005	51.731	-0.051	-0.051	0.000	0.000	0.000	0.000
149	A	191	SER	0	-0.051	-0.027	50.971	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	192	TYR	0	0.019	-0.007	53.304	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	193	GLU	-1	-0.911	-0.955	56.523	5.460	5.460	0.000	0.000	0.000	0.000
152	A	194	GLN	0	-0.062	-0.026	54.378	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	195	MET	0	-0.050	-0.009	55.705	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	196	GLY	0	0.021	0.020	58.563	-0.078	-0.078	0.000	0.000	0.000	0.000
155	A	197	ARG	1	0.779	0.861	56.147	-5.740	-5.740	0.000	0.000	0.000	0.000
156	A	198	HIS	0	0.049	0.003	60.492	0.111	0.111	0.000	0.000	0.000	0.000
157	A	199	GLU	-1	-0.924	-0.959	62.417	4.922	4.922	0.000	0.000	0.000	0.000
158	A	200	GLU	-1	-0.804	-0.876	58.824	5.531	5.531	0.000	0.000	0.000	0.000
159	A	201	ALA	0	-0.005	-0.001	57.852	0.092	0.092	0.000	0.000	0.000	0.000
160	A	202	LEU	0	0.001	0.009	58.601	0.072	0.072	0.000	0.000	0.000	0.000
161	A	203	PRO	0	0.029	0.001	59.375	0.022	0.022	0.000	0.000	0.000	0.000
162	A	204	HIS	0	0.035	0.043	53.798	0.126	0.126	0.000	0.000	0.000	0.000
163	A	205	PHE	0	0.013	0.000	56.128	0.088	0.088	0.000	0.000	0.000	0.000
164	A	206	LYS	1	0.934	0.964	57.840	-5.020	-5.020	0.000	0.000	0.000	0.000
165	A	207	LYS	1	0.923	0.981	54.566	-5.852	-5.852	0.000	0.000	0.000	0.000
166	A	208	ALA	0	-0.054	-0.037	53.559	0.074	0.074	0.000	0.000	0.000	0.000
167	A	209	ASN	0	0.015	-0.009	54.640	0.139	0.139	0.000	0.000	0.000	0.000
168	A	210	GLU	-1	-0.831	-0.894	57.305	5.557	5.557	0.000	0.000	0.000	0.000
169	A	211	LEU	0	-0.088	-0.061	51.210	0.045	0.045	0.000	0.000	0.000	0.000
170	A	212	ASP	-1	-0.905	-0.935	52.608	6.265	6.265	0.000	0.000	0.000	0.000
171	A	213	GLU	-1	-0.995	-0.995	54.315	5.399	5.399	0.000	0.000	0.000	0.000
172	A	214	GLY	0	-0.011	0.010	54.447	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	215	ALA	0	-0.087	-0.068	55.029	-0.062	-0.062	0.000	0.000	0.000	0.000
174	A	216	SER	0	0.024	0.035	56.530	-0.092	-0.092	0.000	0.000	0.000	0.000
175	A	217	VAL	0	0.071	0.013	58.754	0.012	0.012	0.000	0.000	0.000	0.000
176	A	218	GLU	-1	-0.917	-0.954	60.976	5.292	5.292	0.000	0.000	0.000	0.000
177	A	219	LEU	0	-0.008	-0.010	55.823	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	220	ALA	0	-0.043	-0.007	60.128	0.018	0.018	0.000	0.000	0.000	0.000
179	A	221	LEU	0	-0.051	-0.029	62.644	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	222	VAL	0	-0.013	0.008	58.959	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	223	PRO	0	-0.030	-0.017	60.072	0.077	0.077	0.000	0.000	0.000	0.000
182	A	224	ARG	1	0.941	0.976	55.054	-5.586	-5.586	0.000	0.000	0.000	0.000

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