FMO DATABASE

FMODB ID: JL239

Calculation Name: 3GW4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GW4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RRX4

Base Structure: X-ray

Registration Date: 2023-06-22

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2003713.749008
FMO2-HF: Nuclear repulsion	1928019.03639
FMO2-HF: Total energy	-75694.712617
FMO2-MP2: Total energy	-75914.300019

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:ASP)

Summations of interaction energy for fragment #1(A:8: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.
84.664	89.794	0.536	-2.317	-3.349	0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.886 / q_NPA : -0.944

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	10	ALA	0	0.039	0.016	2.936	-8.957	-6.577	0.081	-1.095	-1.366	0.006
4	A	11	LEU	0	-0.076	-0.039	2.692	-10.303	-7.874	0.456	-1.066	-1.819	0.008
5	A	12	ALA	0	0.050	0.020	4.305	-6.659	-6.338	-0.001	-0.156	-0.164	0.001
6	A	13	GLU	-1	-0.741	-0.831	6.291	21.401	21.401	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.950	0.970	8.101	-29.638	-29.638	0.000	0.000	0.000	0.000
8	A	15	GLN	0	-0.012	-0.004	7.215	-0.638	-0.638	0.000	0.000	0.000	0.000
9	A	16	ALA	0	0.050	0.020	10.270	-2.127	-2.127	0.000	0.000	0.000	0.000
10	A	17	GLN	0	-0.026	-0.023	12.222	-1.555	-1.555	0.000	0.000	0.000	0.000
11	A	18	ALA	0	-0.043	-0.019	13.478	-1.397	-1.397	0.000	0.000	0.000	0.000
12	A	19	LEU	0	-0.005	-0.007	13.493	-1.247	-1.247	0.000	0.000	0.000	0.000
13	A	20	LEU	0	-0.011	0.004	16.333	-1.038	-1.038	0.000	0.000	0.000	0.000
14	A	21	ALA	0	-0.052	-0.010	18.245	-0.810	-0.810	0.000	0.000	0.000	0.000
15	A	22	HIS	0	0.016	0.018	19.637	-1.202	-1.202	0.000	0.000	0.000	0.000
16	A	23	PRO	0	0.020	-0.002	22.091	0.298	0.298	0.000	0.000	0.000	0.000
17	A	24	ALA	0	-0.030	-0.013	24.011	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	25	THR	0	-0.013	-0.030	18.736	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	26	ALA	0	-0.010	0.009	19.331	0.660	0.660	0.000	0.000	0.000	0.000
20	A	27	SER	0	0.020	-0.020	19.831	0.328	0.328	0.000	0.000	0.000	0.000
21	A	28	GLY	0	0.030	0.017	18.272	0.242	0.242	0.000	0.000	0.000	0.000
22	A	29	ALA	0	-0.008	0.002	15.318	1.002	1.002	0.000	0.000	0.000	0.000
23	A	30	ARG	1	0.921	0.971	15.350	-13.296	-13.296	0.000	0.000	0.000	0.000
24	A	31	PHE	0	0.040	0.037	14.632	0.294	0.294	0.000	0.000	0.000	0.000
25	A	32	MET	0	-0.005	-0.003	10.780	1.075	1.075	0.000	0.000	0.000	0.000
26	A	33	LEU	0	-0.016	-0.014	11.518	1.518	1.518	0.000	0.000	0.000	0.000
27	A	34	GLY	0	0.032	0.020	12.837	0.559	0.559	0.000	0.000	0.000	0.000
28	A	35	TYR	0	0.024	0.006	11.068	-0.100	-0.100	0.000	0.000	0.000	0.000
29	A	36	VAL	0	-0.042	-0.026	7.338	1.367	1.367	0.000	0.000	0.000	0.000
30	A	37	TYR	0	-0.081	-0.071	8.880	1.024	1.024	0.000	0.000	0.000	0.000
31	A	38	ALA	0	0.017	0.012	11.607	-0.348	-0.348	0.000	0.000	0.000	0.000
32	A	39	PHE	0	-0.051	-0.024	7.172	-0.105	-0.105	0.000	0.000	0.000	0.000
33	A	40	MET	0	-0.062	-0.025	7.065	3.320	3.320	0.000	0.000	0.000	0.000
34	A	41	ASP	-1	-0.858	-0.927	9.402	19.370	19.370	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.703	0.821	9.696	-24.191	-24.191	0.000	0.000	0.000	0.000
36	A	43	PHE	0	0.046	-0.004	14.347	-0.252	-0.252	0.000	0.000	0.000	0.000
37	A	44	ASP	-1	-0.846	-0.904	16.761	13.455	13.455	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.829	-0.884	14.874	18.352	18.352	0.000	0.000	0.000	0.000
39	A	46	ALA	0	-0.008	-0.001	14.741	-0.178	-0.178	0.000	0.000	0.000	0.000
40	A	47	ARG	1	0.813	0.890	16.362	-13.427	-13.427	0.000	0.000	0.000	0.000
41	A	48	ALA	0	0.020	0.009	20.068	-0.511	-0.511	0.000	0.000	0.000	0.000
42	A	49	SER	0	-0.059	-0.049	17.156	-0.495	-0.495	0.000	0.000	0.000	0.000
43	A	50	PHE	0	0.012	0.015	15.351	-0.391	-0.391	0.000	0.000	0.000	0.000
44	A	51	GLN	0	0.045	0.014	20.512	-0.366	-0.366	0.000	0.000	0.000	0.000
45	A	52	ALA	0	-0.065	-0.028	22.312	-0.548	-0.548	0.000	0.000	0.000	0.000
46	A	53	LEU	0	-0.014	-0.003	20.105	-0.355	-0.355	0.000	0.000	0.000	0.000
47	A	54	GLN	0	0.045	0.017	23.565	-0.086	-0.086	0.000	0.000	0.000	0.000
48	A	55	GLN	0	-0.001	-0.005	26.294	-0.542	-0.542	0.000	0.000	0.000	0.000
49	A	56	GLN	0	-0.037	-0.002	24.693	0.038	0.038	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.045	0.031	27.394	-0.269	-0.269	0.000	0.000	0.000	0.000
51	A	58	GLN	0	-0.029	-0.024	29.126	-0.260	-0.260	0.000	0.000	0.000	0.000
52	A	59	LYS	1	0.796	0.908	29.373	-10.442	-10.442	0.000	0.000	0.000	0.000
53	A	60	SER	0	-0.080	-0.048	30.936	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	61	GLY	0	0.010	0.005	32.949	-0.264	-0.264	0.000	0.000	0.000	0.000
55	A	62	ASP	-1	-0.857	-0.915	29.003	10.210	10.210	0.000	0.000	0.000	0.000
56	A	63	HIS	0	0.041	-0.008	30.264	0.169	0.169	0.000	0.000	0.000	0.000
57	A	64	THR	0	0.022	0.016	27.957	0.140	0.140	0.000	0.000	0.000	0.000
58	A	65	ALA	0	-0.019	-0.013	25.730	0.446	0.446	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.842	-0.905	25.658	9.892	9.892	0.000	0.000	0.000	0.000
60	A	67	HIS	0	-0.022	-0.019	26.244	0.247	0.247	0.000	0.000	0.000	0.000
61	A	68	ARG	1	0.929	0.980	21.280	-12.053	-12.053	0.000	0.000	0.000	0.000
62	A	69	ALA	0	-0.012	-0.004	22.352	0.545	0.545	0.000	0.000	0.000	0.000
63	A	70	LEU	0	0.008	0.001	23.014	0.393	0.393	0.000	0.000	0.000	0.000
64	A	71	HIS	0	-0.053	-0.029	21.299	0.587	0.587	0.000	0.000	0.000	0.000
65	A	72	GLN	0	-0.020	-0.021	18.242	0.063	0.063	0.000	0.000	0.000	0.000
66	A	73	VAL	0	-0.022	-0.021	19.809	0.531	0.531	0.000	0.000	0.000	0.000
67	A	74	GLY	0	0.028	0.004	22.227	0.065	0.065	0.000	0.000	0.000	0.000
68	A	75	MET	0	-0.019	0.001	15.593	0.171	0.171	0.000	0.000	0.000	0.000
69	A	76	VAL	0	0.000	-0.016	16.471	0.323	0.323	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.812	-0.887	19.003	12.347	12.347	0.000	0.000	0.000	0.000
71	A	78	ARG	1	0.778	0.848	19.442	-14.231	-14.231	0.000	0.000	0.000	0.000
72	A	79	MET	0	-0.096	-0.028	15.107	0.050	0.050	0.000	0.000	0.000	0.000
73	A	80	ALA	0	0.002	0.008	19.171	0.069	0.069	0.000	0.000	0.000	0.000
74	A	81	GLY	0	0.007	0.017	20.692	-0.417	-0.417	0.000	0.000	0.000	0.000
75	A	82	ASN	0	-0.047	-0.024	23.841	-0.898	-0.898	0.000	0.000	0.000	0.000
76	A	83	TRP	0	0.021	-0.025	24.593	-0.184	-0.184	0.000	0.000	0.000	0.000
77	A	84	ASP	-1	-0.851	-0.895	27.473	8.977	8.977	0.000	0.000	0.000	0.000
78	A	85	ALA	0	0.033	0.023	26.873	-0.202	-0.202	0.000	0.000	0.000	0.000
79	A	86	ALA	0	0.030	0.024	25.090	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.842	0.894	26.758	-9.058	-9.058	0.000	0.000	0.000	0.000
81	A	88	ARG	1	0.839	0.918	30.317	-9.257	-9.257	0.000	0.000	0.000	0.000
82	A	89	CYS	0	-0.024	-0.004	26.476	-0.111	-0.111	0.000	0.000	0.000	0.000
83	A	90	PHE	0	0.062	0.024	23.068	-0.120	-0.120	0.000	0.000	0.000	0.000
84	A	91	LEU	0	-0.008	0.009	28.812	-0.186	-0.186	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.876	-0.954	30.881	9.263	9.263	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.752	-0.852	26.693	11.170	11.170	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.770	0.869	30.239	-9.355	-9.355	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.929	-0.964	32.886	7.906	7.906	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.031	-0.009	30.653	-0.111	-0.111	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.009	-0.008	28.978	-0.120	-0.120	0.000	0.000	0.000	0.000
91	A	98	ALA	0	-0.027	-0.001	33.187	-0.124	-0.124	0.000	0.000	0.000	0.000
92	A	99	SER	0	-0.108	-0.058	35.879	-0.263	-0.263	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.048	-0.017	31.435	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	101	PRO	0	-0.041	-0.036	34.496	-0.145	-0.145	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.955	-0.966	34.027	8.456	8.456	0.000	0.000	0.000	0.000
96	A	103	ASP	-1	-0.822	-0.918	27.956	10.908	10.908	0.000	0.000	0.000	0.000
97	A	104	PRO	0	0.002	-0.007	30.485	0.136	0.136	0.000	0.000	0.000	0.000
98	A	105	LEU	0	0.050	0.038	22.969	0.104	0.104	0.000	0.000	0.000	0.000
99	A	106	ALA	0	-0.009	-0.007	26.090	0.266	0.266	0.000	0.000	0.000	0.000
100	A	107	ALA	0	-0.010	-0.003	27.105	0.051	0.051	0.000	0.000	0.000	0.000
101	A	108	SER	0	-0.028	-0.022	27.210	0.067	0.067	0.000	0.000	0.000	0.000
102	A	109	ALA	0	0.054	0.036	23.615	0.038	0.038	0.000	0.000	0.000	0.000
103	A	110	ASN	0	-0.031	-0.037	25.447	-0.259	-0.259	0.000	0.000	0.000	0.000
104	A	111	ALA	0	-0.008	-0.006	27.836	-0.106	-0.106	0.000	0.000	0.000	0.000
105	A	112	TYR	0	0.016	0.014	23.132	-0.123	-0.123	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.752	-0.833	22.066	13.261	13.261	0.000	0.000	0.000	0.000
107	A	114	VAL	0	-0.027	-0.014	26.290	-0.153	-0.153	0.000	0.000	0.000	0.000
108	A	115	ALA	0	0.001	0.005	29.570	-0.250	-0.250	0.000	0.000	0.000	0.000
109	A	116	THR	0	0.010	0.004	24.576	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.067	-0.044	27.363	-0.068	-0.068	0.000	0.000	0.000	0.000
111	A	118	ALA	0	-0.026	-0.012	29.367	-0.186	-0.186	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.022	0.005	29.482	-0.235	-0.235	0.000	0.000	0.000	0.000
113	A	120	HIS	1	0.850	0.944	28.315	-10.414	-10.414	0.000	0.000	0.000	0.000
114	A	121	PHE	0	-0.070	-0.051	30.445	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	122	GLY	0	0.034	0.030	33.760	-0.264	-0.264	0.000	0.000	0.000	0.000
116	A	123	ASP	-1	-0.888	-0.932	35.816	7.866	7.866	0.000	0.000	0.000	0.000
117	A	124	LEU	0	0.012	-0.004	35.544	0.162	0.162	0.000	0.000	0.000	0.000
118	A	125	ALA	0	-0.003	0.009	36.957	0.045	0.045	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.012	0.001	37.226	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	127	ALA	0	-0.021	-0.018	32.805	0.140	0.140	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.770	0.838	33.595	-7.995	-7.995	0.000	0.000	0.000	0.000
122	A	129	GLN	0	-0.010	-0.002	35.687	0.091	0.091	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.795	-0.865	32.392	8.936	8.936	0.000	0.000	0.000	0.000
124	A	131	TYR	0	0.049	0.002	27.297	0.160	0.160	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.911	-0.954	31.871	8.790	8.790	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.783	0.886	33.894	-8.339	-8.339	0.000	0.000	0.000	0.000
127	A	134	SER	0	-0.033	-0.020	27.953	0.131	0.131	0.000	0.000	0.000	0.000
128	A	135	LEU	0	0.066	0.044	30.019	0.231	0.231	0.000	0.000	0.000	0.000
129	A	136	VAL	0	-0.039	-0.013	31.528	0.008	0.008	0.000	0.000	0.000	0.000
130	A	137	TYR	0	-0.034	-0.021	31.018	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.031	0.017	27.686	0.117	0.117	0.000	0.000	0.000	0.000
132	A	139	GLN	0	-0.052	-0.037	29.124	0.006	0.006	0.000	0.000	0.000	0.000
133	A	140	GLN	0	-0.058	-0.033	31.776	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	141	ALA	0	-0.065	-0.028	27.432	-0.066	-0.066	0.000	0.000	0.000	0.000
135	A	142	ASP	-1	-0.896	-0.933	27.744	10.748	10.748	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.840	-0.908	22.953	13.685	13.685	0.000	0.000	0.000	0.000
137	A	144	GLN	0	-0.011	-0.044	24.727	-0.071	-0.071	0.000	0.000	0.000	0.000
138	A	145	VAL	0	0.021	0.019	19.133	0.046	0.046	0.000	0.000	0.000	0.000
139	A	146	ALA	0	0.009	0.018	22.537	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	147	ILE	0	-0.005	-0.003	24.474	-0.344	-0.344	0.000	0.000	0.000	0.000
141	A	148	ALA	0	0.003	0.009	24.009	-0.315	-0.315	0.000	0.000	0.000	0.000
142	A	149	CYS	0	-0.073	-0.037	22.067	0.145	0.145	0.000	0.000	0.000	0.000
143	A	150	ALA	0	0.016	0.012	24.758	-0.204	-0.204	0.000	0.000	0.000	0.000
144	A	151	PHE	0	-0.006	-0.001	28.295	-0.319	-0.319	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.912	0.936	20.503	-14.215	-14.215	0.000	0.000	0.000	0.000
146	A	153	GLY	0	0.008	0.018	27.713	-0.126	-0.126	0.000	0.000	0.000	0.000
147	A	154	LEU	0	0.005	-0.013	28.922	-0.253	-0.253	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.013	0.005	31.262	-0.318	-0.318	0.000	0.000	0.000	0.000
149	A	156	ASP	-1	-0.795	-0.860	26.982	11.132	11.132	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.032	-0.006	30.720	-0.195	-0.195	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.018	0.014	33.456	-0.260	-0.260	0.000	0.000	0.000	0.000
152	A	159	GLN	0	-0.018	-0.018	31.601	-0.080	-0.080	0.000	0.000	0.000	0.000
153	A	160	GLN	0	-0.056	-0.031	32.378	-0.378	-0.378	0.000	0.000	0.000	0.000
154	A	161	GLU	-1	-0.843	-0.919	35.594	7.912	7.912	0.000	0.000	0.000	0.000
155	A	162	LYS	1	0.874	0.940	37.370	-8.462	-8.462	0.000	0.000	0.000	0.000
156	A	163	ASN	0	0.004	0.022	39.437	-0.262	-0.262	0.000	0.000	0.000	0.000
157	A	164	LEU	0	0.017	-0.013	37.024	0.153	0.153	0.000	0.000	0.000	0.000
158	A	165	LEU	0	0.023	0.014	38.113	0.140	0.140	0.000	0.000	0.000	0.000
159	A	166	GLU	-1	-0.778	-0.829	37.251	8.199	8.199	0.000	0.000	0.000	0.000
160	A	167	ALA	0	0.009	0.003	34.280	0.181	0.181	0.000	0.000	0.000	0.000
161	A	168	GLN	0	0.017	0.010	33.868	0.116	0.116	0.000	0.000	0.000	0.000
162	A	169	GLN	0	-0.059	-0.044	34.484	0.130	0.130	0.000	0.000	0.000	0.000
163	A	170	HIS	0	-0.005	-0.010	32.357	0.288	0.288	0.000	0.000	0.000	0.000
164	A	171	TRP	0	0.005	-0.028	29.648	0.204	0.204	0.000	0.000	0.000	0.000
165	A	172	LEU	0	-0.025	-0.005	29.729	0.337	0.337	0.000	0.000	0.000	0.000
166	A	173	ARG	1	0.860	0.918	30.434	-9.965	-9.965	0.000	0.000	0.000	0.000
167	A	174	ALA	0	0.020	0.009	26.973	0.241	0.241	0.000	0.000	0.000	0.000
168	A	175	ARG	1	0.850	0.892	26.049	-10.139	-10.139	0.000	0.000	0.000	0.000
169	A	176	ASP	-1	-0.890	-0.938	26.216	10.522	10.522	0.000	0.000	0.000	0.000
170	A	177	ILE	0	0.007	0.014	25.216	0.170	0.170	0.000	0.000	0.000	0.000
171	A	178	PHE	0	0.026	-0.014	20.886	0.368	0.368	0.000	0.000	0.000	0.000
172	A	179	ALA	0	-0.031	-0.017	22.233	0.570	0.570	0.000	0.000	0.000	0.000
173	A	180	GLU	-1	-0.897	-0.927	23.969	10.859	10.859	0.000	0.000	0.000	0.000
174	A	181	LEU	0	-0.059	-0.027	20.653	0.103	0.103	0.000	0.000	0.000	0.000
175	A	182	GLU	-1	-0.991	-0.984	19.342	15.708	15.708	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.847	-0.910	17.779	18.102	18.102	0.000	0.000	0.000	0.000
177	A	184	SER	0	-0.002	-0.030	17.488	-0.518	-0.518	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.902	-0.938	15.414	17.245	17.245	0.000	0.000	0.000	0.000
179	A	186	ALA	0	0.011	0.010	18.473	-0.751	-0.751	0.000	0.000	0.000	0.000
180	A	187	VAL	0	-0.014	-0.011	20.901	-0.858	-0.858	0.000	0.000	0.000	0.000
181	A	188	ASN	0	-0.065	-0.037	19.983	-1.407	-1.407	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-0.804	-0.874	20.924	13.278	13.278	0.000	0.000	0.000	0.000
183	A	190	LEU	0	-0.016	-0.007	23.044	-0.625	-0.625	0.000	0.000	0.000	0.000
184	A	191	MET	0	-0.024	0.013	26.033	-0.681	-0.681	0.000	0.000	0.000	0.000
185	A	192	THR	0	-0.032	-0.016	24.955	-0.442	-0.442	0.000	0.000	0.000	0.000
186	A	193	ARG	1	0.697	0.809	23.818	-12.624	-12.624	0.000	0.000	0.000	0.000
187	A	194	LEU	0	-0.043	-0.021	29.331	-0.445	-0.445	0.000	0.000	0.000	0.000
188	A	195	ASN	0	-0.043	-0.039	31.187	-0.061	-0.061	0.000	0.000	0.000	0.000
189	A	196	GLY	0	-0.029	0.000	31.833	-0.166	-0.166	0.000	0.000	0.000	0.000
190	A	197	LEU	0	-0.076	-0.037	32.943	-0.197	-0.197	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.902	-0.933	35.942	8.619	8.619	0.000	0.000	0.000	0.000
192	A	199	HIS	0	-0.069	-0.030	38.091	0.067	0.067	0.000	0.000	0.000	0.000

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