FMO DATABASE

FMODB ID: 9GN92

Calculation Name: 2WUI-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WUI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RG61

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	202
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2141863.792366
FMO2-HF: Nuclear repulsion	2061564.98555
FMO2-HF: Total energy	-80298.806817
FMO2-MP2: Total energy	-80530.173675

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:8:ACE )

Summations of interaction energy for fragment #1(A:8:ACE )

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.
2.296	3.46	-0.002	-0.434	-0.729	0

Interaction energy analysis for fragmet #1(A:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.011

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].
3	A	10	GLN	0	0.089	0.059	3.809	0.911	1.852	-0.006	-0.378	-0.557
4	A	11	LYS	1	0.957	0.986	3.874	0.475	0.698	0.004	-0.056	-0.172
5	A	12	THR	0	-0.079	-0.075	5.703	0.249	0.249	0.000	0.000	0.000
6	A	13	ARG	1	0.950	0.979	7.930	0.479	0.479	0.000	0.000	0.000
7	A	14	ASP	-1	-0.859	-0.929	9.249	0.034	0.034	0.000	0.000	0.000
8	A	15	GLY	0	0.038	0.018	10.291	0.012	0.012	0.000	0.000	0.000
9	A	16	ILE	0	0.048	0.020	11.566	0.010	0.010	0.000	0.000	0.000
10	A	17	LEU	0	-0.032	0.011	13.822	0.028	0.028	0.000	0.000	0.000
11	A	18	ASP	-1	-0.803	-0.890	14.152	-0.101	-0.101	0.000	0.000	0.000
12	A	19	ALA	0	-0.053	-0.021	16.039	0.010	0.010	0.000	0.000	0.000
13	A	20	ALA	0	-0.014	-0.024	17.762	0.013	0.013	0.000	0.000	0.000
14	A	21	GLU	-1	-0.770	-0.875	18.846	-0.020	-0.020	0.000	0.000	0.000
15	A	22	ARG	1	0.918	0.962	20.750	0.052	0.052	0.000	0.000	0.000
16	A	23	VAL	0	0.028	0.057	21.137	0.005	0.005	0.000	0.000	0.000
17	A	24	PHE	0	0.007	-0.018	21.534	0.003	0.003	0.000	0.000	0.000
18	A	25	LEU	0	-0.045	-0.056	25.374	0.007	0.007	0.000	0.000	0.000
19	A	26	GLU	-1	-0.975	-0.992	26.693	-0.068	-0.068	0.000	0.000	0.000
20	A	27	LYS	1	0.842	0.910	28.059	0.064	0.064	0.000	0.000	0.000
21	A	28	GLY	0	0.060	0.040	28.507	-0.002	-0.002	0.000	0.000	0.000
22	A	29	VAL	0	0.045	0.008	27.397	-0.007	-0.007	0.000	0.000	0.000
23	A	30	GLY	0	-0.019	-0.003	28.524	-0.008	-0.008	0.000	0.000	0.000
24	A	31	THR	0	-0.079	-0.047	31.194	-0.001	-0.001	0.000	0.000	0.000
25	A	32	THR	0	-0.026	0.033	25.030	-0.005	-0.005	0.000	0.000	0.000
26	A	33	ALA	0	0.032	0.019	26.057	0.000	0.000	0.000	0.000	0.000
27	A	34	MET	0	-0.031	-0.040	18.842	0.001	0.001	0.000	0.000	0.000
28	A	35	ALA	0	-0.080	-0.050	20.914	-0.020	-0.020	0.000	0.000	0.000
29	A	36	ASP	-1	-0.723	-0.880	21.334	-0.126	-0.126	0.000	0.000	0.000
30	A	37	LEU	0	0.014	0.022	18.771	-0.003	-0.003	0.000	0.000	0.000
31	A	38	ALA	0	-0.041	-0.037	17.043	-0.013	-0.013	0.000	0.000	0.000
32	A	39	ASP	-1	-0.934	-0.949	17.723	-0.169	-0.169	0.000	0.000	0.000
33	A	40	ALA	0	0.010	0.008	19.278	-0.004	-0.004	0.000	0.000	0.000
34	A	41	ALA	0	-0.063	-0.036	14.569	0.000	0.000	0.000	0.000	0.000
35	A	42	GLY	0	-0.011	0.017	14.595	-0.020	-0.020	0.000	0.000	0.000
36	A	43	VAL	0	-0.076	-0.026	11.648	-0.050	-0.050	0.000	0.000	0.000
37	A	44	SER	0	0.049	0.018	14.342	0.034	0.034	0.000	0.000	0.000
38	A	45	ARG	1	1.025	0.977	15.982	0.160	0.160	0.000	0.000	0.000
39	A	46	GLY	0	0.006	0.009	17.040	0.009	0.009	0.000	0.000	0.000
40	A	47	ALA	0	0.032	0.014	12.060	-0.016	-0.016	0.000	0.000	0.000
41	A	48	VAL	0	0.028	0.006	13.416	-0.027	-0.027	0.000	0.000	0.000
42	A	49	TYR	0	-0.028	-0.020	15.143	0.016	0.016	0.000	0.000	0.000
43	A	50	GLY	0	-0.021	0.012	13.663	0.016	0.016	0.000	0.000	0.000
44	A	51	HIS	0	-0.068	-0.034	7.996	0.158	0.158	0.000	0.000	0.000
45	A	52	TYR	0	-0.053	-0.028	13.345	0.060	0.060	0.000	0.000	0.000
46	A	53	LYS	1	0.885	0.948	16.984	0.111	0.111	0.000	0.000	0.000
47	A	54	ASN	0	0.045	0.012	20.471	-0.006	-0.006	0.000	0.000	0.000
48	A	55	LYS	1	0.965	0.965	21.377	0.078	0.078	0.000	0.000	0.000
49	A	56	ILE	0	0.050	0.024	22.678	0.002	0.002	0.000	0.000	0.000
50	A	57	GLU	-1	-0.910	-0.949	19.378	-0.099	-0.099	0.000	0.000	0.000
51	A	58	VAL	0	0.017	0.006	17.277	0.001	0.001	0.000	0.000	0.000
52	A	59	CYS	0	-0.035	-0.005	19.376	0.011	0.011	0.000	0.000	0.000
53	A	60	LEU	0	-0.003	-0.003	22.100	0.013	0.013	0.000	0.000	0.000
54	A	61	ALA	0	0.010	0.010	16.858	0.010	0.010	0.000	0.000	0.000
55	A	62	MET	0	-0.014	-0.019	18.329	0.009	0.009	0.000	0.000	0.000
56	A	63	CYS	0	-0.044	-0.025	19.266	0.016	0.016	0.000	0.000	0.000
57	A	64	ASP	-1	-0.837	-0.880	19.291	-0.024	-0.024	0.000	0.000	0.000
58	A	65	ARG	1	0.784	0.893	13.980	0.048	0.048	0.000	0.000	0.000
59	A	66	ALA	0	0.021	0.000	18.232	0.016	0.016	0.000	0.000	0.000
60	A	67	PHE	0	0.028	-0.004	21.279	0.003	0.003	0.000	0.000	0.000
61	A	68	GLY	0	-0.031	-0.002	20.549	0.006	0.006	0.000	0.000	0.000
62	A	69	GLN	0	-0.059	-0.035	18.850	0.008	0.008	0.000	0.000	0.000
63	A	70	ILE	0	-0.019	0.011	22.247	0.000	0.000	0.000	0.000	0.000
64	A	71	GLU	-1	-0.962	-0.972	26.005	0.046	0.046	0.000	0.000	0.000
65	A	72	VAL	0	-0.012	-0.007	26.590	-0.006	-0.006	0.000	0.000	0.000
66	A	73	PRO	0	-0.001	0.002	29.187	0.004	0.004	0.000	0.000	0.000
67	A	74	ASP	-1	-0.859	-0.941	32.543	0.044	0.044	0.000	0.000	0.000
68	A	75	GLU	-1	-0.854	-0.935	33.987	0.021	0.021	0.000	0.000	0.000
69	A	76	ASN	0	-0.110	-0.041	36.118	-0.005	-0.005	0.000	0.000	0.000
70	A	77	ALA	0	0.103	0.059	36.982	0.002	0.002	0.000	0.000	0.000
71	A	78	ARG	1	0.881	0.934	38.851	-0.034	-0.034	0.000	0.000	0.000
72	A	79	VAL	0	-0.005	-0.002	40.447	0.000	0.000	0.000	0.000	0.000
73	A	80	PRO	0	0.025	0.018	43.188	-0.001	-0.001	0.000	0.000	0.000
74	A	81	ALA	0	0.017	-0.005	42.554	0.001	0.001	0.000	0.000	0.000
75	A	82	LEU	0	0.004	-0.009	42.128	0.000	0.000	0.000	0.000	0.000
76	A	83	ASP	-1	-0.886	-0.937	41.615	0.024	0.024	0.000	0.000	0.000
77	A	84	ILE	0	-0.058	-0.021	36.997	0.001	0.001	0.000	0.000	0.000
78	A	85	LEU	0	-0.052	-0.033	38.036	0.000	0.000	0.000	0.000	0.000
79	A	86	LEU	0	0.003	0.002	38.931	-0.001	-0.001	0.000	0.000	0.000
80	A	87	ARG	1	0.985	0.997	32.307	-0.041	-0.041	0.000	0.000	0.000
81	A	88	ALA	0	0.046	0.027	34.113	0.000	0.000	0.000	0.000	0.000
82	A	89	GLY	0	-0.001	0.006	34.548	-0.001	-0.001	0.000	0.000	0.000
83	A	90	MET	0	-0.029	0.005	36.662	-0.002	-0.002	0.000	0.000	0.000
84	A	91	GLY	0	-0.008	0.002	32.575	0.000	0.000	0.000	0.000	0.000
85	A	92	PHE	0	0.027	-0.005	29.994	-0.001	-0.001	0.000	0.000	0.000
86	A	93	LEU	0	0.013	0.005	32.054	-0.002	-0.002	0.000	0.000	0.000
87	A	94	ARG	0	0.014	-0.001	30.761	-0.001	-0.001	0.000	0.000	0.000
88	A	95	GLN	0	0.006	-0.010	25.629	-0.003	-0.003	0.000	0.000	0.000
89	A	96	CYS	0	-0.104	-0.041	28.723	-0.004	-0.004	0.000	0.000	0.000
90	A	97	CYS	0	-0.037	-0.021	31.182	-0.004	-0.004	0.000	0.000	0.000
91	A	98	GLU	-1	-0.907	-0.917	27.389	0.029	0.029	0.000	0.000	0.000
92	A	99	PRO	0	0.002	0.017	26.688	-0.004	-0.004	0.000	0.000	0.000
93	A	100	GLY	0	-0.020	-0.046	23.483	-0.001	-0.001	0.000	0.000	0.000
94	A	101	SER	0	-0.050	-0.051	20.053	-0.006	-0.006	0.000	0.000	0.000
95	A	102	VAL	0	0.037	0.024	22.222	-0.007	-0.007	0.000	0.000	0.000
96	A	103	GLN	0	0.045	0.028	24.798	-0.004	-0.004	0.000	0.000	0.000
97	A	104	ARG	1	0.824	0.897	20.555	0.014	0.014	0.000	0.000	0.000
98	A	105	VAL	0	-0.011	0.005	22.661	-0.004	-0.004	0.000	0.000	0.000
99	A	106	LEU	0	0.020	0.014	25.482	-0.003	-0.003	0.000	0.000	0.000
100	A	107	GLU	-1	-0.817	-0.901	29.047	-0.024	-0.024	0.000	0.000	0.000
101	A	108	ILE	0	-0.072	-0.009	25.644	-0.003	-0.003	0.000	0.000	0.000
102	A	109	LEU	0	-0.030	-0.034	27.583	-0.001	-0.001	0.000	0.000	0.000
103	A	110	TYR	0	-0.101	-0.068	29.939	0.000	0.000	0.000	0.000	0.000
104	A	111	LEU	0	-0.033	-0.008	32.907	0.000	0.000	0.000	0.000	0.000
105	A	112	LYS	1	0.822	0.936	30.183	0.032	0.032	0.000	0.000	0.000
106	A	113	CYS	0	0.029	-0.009	30.428	-0.007	-0.007	0.000	0.000	0.000
107	A	114	GLU	-1	-0.865	-0.909	32.180	-0.049	-0.049	0.000	0.000	0.000
108	A	115	ARG	1	0.952	0.950	34.393	0.025	0.025	0.000	0.000	0.000
109	A	116	SER	0	-0.029	0.014	33.707	0.002	0.002	0.000	0.000	0.000
110	A	117	ASP	-1	-0.794	-0.911	35.745	-0.039	-0.039	0.000	0.000	0.000
111	A	118	GLU	-1	-0.981	-0.997	30.086	-0.078	-0.078	0.000	0.000	0.000
112	A	119	ASN	0	-0.084	-0.061	30.599	-0.001	-0.001	0.000	0.000	0.000
113	A	120	GLU	-1	-0.831	-0.898	31.683	-0.031	-0.031	0.000	0.000	0.000
114	A	121	PRO	0	-0.045	-0.032	27.880	0.004	0.004	0.000	0.000	0.000
115	A	122	LEU	0	0.001	0.003	25.982	0.002	0.002	0.000	0.000	0.000
116	A	123	LEU	0	0.015	0.019	29.305	0.005	0.005	0.000	0.000	0.000
117	A	124	ARG	1	0.964	0.965	31.225	0.031	0.031	0.000	0.000	0.000
118	A	125	ARG	1	0.832	0.902	22.687	0.042	0.042	0.000	0.000	0.000
119	A	126	ARG	1	1.007	1.005	29.412	0.029	0.029	0.000	0.000	0.000
120	A	127	GLU	-1	-0.871	-0.933	31.398	-0.014	-0.014	0.000	0.000	0.000
121	A	128	LEU	0	-0.082	-0.032	28.666	0.004	0.004	0.000	0.000	0.000
122	A	129	LEU	0	0.033	0.032	28.378	0.004	0.004	0.000	0.000	0.000
123	A	130	GLU	-1	-0.810	-0.901	31.687	-0.009	-0.009	0.000	0.000	0.000
124	A	131	LYS	1	0.876	0.941	35.281	0.015	0.015	0.000	0.000	0.000
125	A	132	GLN	0	-0.068	-0.041	28.508	0.000	0.000	0.000	0.000	0.000
126	A	133	GLY	0	0.058	0.033	34.124	0.003	0.003	0.000	0.000	0.000
127	A	134	GLN	0	0.074	0.030	35.537	0.002	0.002	0.000	0.000	0.000
128	A	135	ARG	1	0.827	0.894	34.288	-0.001	-0.001	0.000	0.000	0.000
129	A	136	PHE	0	0.022	0.015	35.625	0.001	0.001	0.000	0.000	0.000
130	A	137	GLY	0	0.062	0.028	37.767	0.001	0.001	0.000	0.000	0.000
131	A	138	LEU	0	0.051	-0.030	40.585	0.001	0.001	0.000	0.000	0.000
132	A	139	ARG	1	0.774	0.876	35.324	-0.021	-0.021	0.000	0.000	0.000
133	A	140	GLN	0	-0.025	-0.032	38.904	0.001	0.001	0.000	0.000	0.000
134	A	141	ILE	0	0.004	0.068	42.442	0.000	0.000	0.000	0.000	0.000
135	A	142	ARG	1	0.929	0.971	45.079	-0.008	-0.008	0.000	0.000	0.000
136	A	143	ARG	1	0.913	0.961	38.904	-0.023	-0.023	0.000	0.000	0.000
137	A	144	ALA	0	0.043	0.029	46.175	0.000	0.000	0.000	0.000	0.000
138	A	145	VAL	0	0.002	0.006	47.996	0.000	0.000	0.000	0.000	0.000
139	A	146	GLU	-1	-0.950	-0.969	47.384	0.014	0.014	0.000	0.000	0.000
140	A	147	ARG	1	0.776	0.902	43.905	-0.020	-0.020	0.000	0.000	0.000
141	A	148	GLY	0	-0.006	-0.012	49.950	0.001	0.001	0.000	0.000	0.000
142	A	149	GLU	-1	-0.868	-0.929	47.036	0.019	0.019	0.000	0.000	0.000
143	A	150	LEU	0	-0.016	-0.021	49.134	-0.001	-0.001	0.000	0.000	0.000
144	A	151	PRO	0	0.034	0.028	52.854	0.000	0.000	0.000	0.000	0.000
145	A	152	ALA	0	0.072	0.037	55.221	0.000	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.852	0.905	56.294	-0.006	-0.006	0.000	0.000	0.000
147	A	154	LEU	0	0.038	0.019	51.383	-0.001	-0.001	0.000	0.000	0.000
148	A	155	ASP	-1	-0.933	-0.983	53.682	0.003	0.003	0.000	0.000	0.000
149	A	156	VAL	0	-0.028	-0.019	48.070	0.000	0.000	0.000	0.000	0.000
150	A	157	GLU	-1	-0.890	-0.945	47.398	0.002	0.002	0.000	0.000	0.000
151	A	158	LEU	0	0.046	0.058	49.116	0.000	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.021	0.014	49.383	0.000	0.000	0.000	0.000	0.000
153	A	160	SER	0	-0.065	-0.060	44.890	0.000	0.000	0.000	0.000	0.000
154	A	161	ILE	0	0.026	0.018	46.011	0.000	0.000	0.000	0.000	0.000
155	A	162	TYR	0	-0.051	-0.014	47.353	-0.001	-0.001	0.000	0.000	0.000
156	A	163	LEU	0	0.020	-0.012	44.104	0.000	0.000	0.000	0.000	0.000
157	A	164	GLN	0	-0.092	-0.049	40.046	0.001	0.001	0.000	0.000	0.000
158	A	165	SER	0	-0.001	0.007	43.051	-0.001	-0.001	0.000	0.000	0.000
159	A	166	LEU	0	-0.062	-0.013	44.760	0.000	0.000	0.000	0.000	0.000
160	A	167	TRP	0	0.008	-0.033	35.045	-0.001	-0.001	0.000	0.000	0.000
161	A	168	ASP	-1	-0.829	-0.908	40.613	-0.002	-0.002	0.000	0.000	0.000
162	A	169	GLY	0	-0.023	-0.010	41.658	-0.001	-0.001	0.000	0.000	0.000
163	A	170	ILE	0	-0.056	-0.017	41.054	0.000	0.000	0.000	0.000	0.000
164	A	171	CYS	0	-0.005	0.001	37.265	0.000	0.000	0.000	0.000	0.000
165	A	172	GLY	0	0.032	0.016	39.426	-0.001	-0.001	0.000	0.000	0.000
166	A	173	THR	0	-0.157	-0.090	41.516	0.000	0.000	0.000	0.000	0.000
167	A	174	LEU	0	-0.029	-0.010	37.963	0.001	0.001	0.000	0.000	0.000
168	A	175	ALA	0	0.005	0.025	36.570	-0.001	-0.001	0.000	0.000	0.000
169	A	176	TRP	0	0.054	0.010	37.336	-0.001	-0.001	0.000	0.000	0.000
170	A	177	THR	0	-0.102	-0.038	40.831	0.000	0.000	0.000	0.000	0.000
171	A	178	GLU	-1	-0.796	-0.905	41.992	-0.001	-0.001	0.000	0.000	0.000
172	A	179	ARG	1	0.843	0.909	44.487	0.001	0.001	0.000	0.000	0.000
173	A	180	LEU	0	-0.058	-0.021	42.746	0.001	0.001	0.000	0.000	0.000
174	A	181	ARG	1	1.007	1.026	41.748	-0.001	-0.001	0.000	0.000	0.000
175	A	182	ASP	-1	-0.898	-0.963	42.079	0.006	0.006	0.000	0.000	0.000
176	A	183	ASP	-1	-0.883	-0.927	42.607	0.015	0.015	0.000	0.000	0.000
177	A	184	PRO	0	0.061	0.039	38.952	-0.001	-0.001	0.000	0.000	0.000
178	A	185	TRP	0	0.048	0.019	35.473	0.000	0.000	0.000	0.000	0.000
179	A	186	ASN	0	0.025	-0.010	39.989	0.002	0.002	0.000	0.000	0.000
180	A	187	ARG	1	0.783	0.902	42.959	-0.008	-0.008	0.000	0.000	0.000
181	A	188	ALA	0	0.092	0.041	41.041	0.000	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-0.848	-0.939	41.602	0.020	0.020	0.000	0.000	0.000
183	A	190	ARG	1	0.918	0.958	43.159	-0.012	-0.012	0.000	0.000	0.000
184	A	191	MET	0	-0.035	-0.015	45.654	-0.001	-0.001	0.000	0.000	0.000
185	A	192	PHE	0	0.072	0.015	40.303	0.000	0.000	0.000	0.000	0.000
186	A	193	ARG	1	0.870	0.938	43.511	-0.020	-0.020	0.000	0.000	0.000
187	A	194	ALA	0	0.012	0.004	47.211	0.000	0.000	0.000	0.000	0.000
188	A	195	GLY	0	0.012	0.008	48.123	-0.001	-0.001	0.000	0.000	0.000
189	A	196	LEU	0	0.007	-0.016	44.336	0.000	0.000	0.000	0.000	0.000
190	A	197	ASP	-1	-0.857	-0.921	48.746	0.012	0.012	0.000	0.000	0.000
191	A	198	SER	0	-0.095	-0.029	51.714	-0.001	-0.001	0.000	0.000	0.000
192	A	199	LEU	0	0.038	0.002	48.368	0.000	0.000	0.000	0.000	0.000
193	A	200	ARG	1	0.850	0.932	52.211	-0.012	-0.012	0.000	0.000	0.000
194	A	201	SER	0	-0.102	-0.052	54.140	0.000	0.000	0.000	0.000	0.000
195	A	202	SER	0	0.047	0.013	56.580	-0.001	-0.001	0.000	0.000	0.000
196	A	203	PRO	0	0.021	-0.002	57.819	0.000	0.000	0.000	0.000	0.000
197	A	204	TYR	0	-0.029	-0.022	58.588	0.000	0.000	0.000	0.000	0.000
198	A	205	LEU	0	0.061	0.047	52.716	0.000	0.000	0.000	0.000	0.000
199	A	206	LEU	0	-0.025	0.012	55.705	0.000	0.000	0.000	0.000	0.000
200	A	207	LEU	0	0.050	0.037	56.215	-0.001	-0.001	0.000	0.000	0.000
201	A	208	ALA	0	-0.082	-0.045	59.378	0.000	0.000	0.000	0.000	0.000
202	A	209	NME	0	0.005	0.022	62.775	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ACE )