FMO DATABASE

FMODB ID: 85N2Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1992835.344407
FMO2-HF: Nuclear repulsion	1917142.061754
FMO2-HF: Total energy	-75693.282652
FMO2-MP2: Total energy	-75912.828709

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.
91.888	95.92	3.302	-3.299	-4.035	0.016

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 : -0.905 / q_NPA : -0.958

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	0.020	0.007	3.691	-8.190	-5.854	-0.010	-1.103	-1.223	0.003
4	A	11	LEU	0	-0.069	-0.030	2.156	-10.516	-8.994	3.313	-2.134	-2.701	0.013
5	A	12	ALA	0	0.073	0.033	4.625	-5.890	-5.716	-0.001	-0.062	-0.111	0.000
6	A	13	GLU	-1	-0.829	-0.914	6.524	20.802	20.802	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.955	0.973	8.309	-28.908	-28.908	0.000	0.000	0.000	0.000
8	A	15	GLN	0	-0.042	-0.010	7.261	-0.508	-0.508	0.000	0.000	0.000	0.000
9	A	16	ALA	0	0.057	0.014	10.575	-1.984	-1.984	0.000	0.000	0.000	0.000
10	A	17	GLN	0	-0.020	-0.013	12.501	-1.810	-1.810	0.000	0.000	0.000	0.000
11	A	18	ALA	0	-0.051	-0.013	13.932	-1.328	-1.328	0.000	0.000	0.000	0.000
12	A	19	LEU	0	-0.031	-0.019	14.578	-1.155	-1.155	0.000	0.000	0.000	0.000
13	A	20	LEU	0	-0.007	0.010	16.890	-0.940	-0.940	0.000	0.000	0.000	0.000
14	A	21	ALA	0	-0.035	-0.004	18.770	-0.742	-0.742	0.000	0.000	0.000	0.000
15	A	22	HIS	0	-0.005	0.009	20.022	-1.240	-1.240	0.000	0.000	0.000	0.000
16	A	23	PRO	0	0.029	0.004	22.670	0.225	0.225	0.000	0.000	0.000	0.000
17	A	24	ALA	0	-0.022	-0.008	24.607	0.032	0.032	0.000	0.000	0.000	0.000
18	A	25	THR	0	-0.008	-0.026	19.124	-0.065	-0.065	0.000	0.000	0.000	0.000
19	A	26	ALA	0	-0.009	0.004	19.551	0.674	0.674	0.000	0.000	0.000	0.000
20	A	27	SER	0	0.004	-0.043	19.946	0.467	0.467	0.000	0.000	0.000	0.000
21	A	28	GLY	0	0.031	0.017	18.260	0.186	0.186	0.000	0.000	0.000	0.000
22	A	29	ALA	0	-0.013	-0.002	15.472	0.992	0.992	0.000	0.000	0.000	0.000
23	A	30	ARG	1	0.955	0.983	15.360	-12.903	-12.903	0.000	0.000	0.000	0.000
24	A	31	PHE	0	0.021	0.022	14.761	0.493	0.493	0.000	0.000	0.000	0.000
25	A	32	MET	0	0.001	0.008	10.766	1.125	1.125	0.000	0.000	0.000	0.000
26	A	33	LEU	0	-0.009	-0.016	11.716	1.504	1.504	0.000	0.000	0.000	0.000
27	A	34	GLY	0	0.023	0.026	12.876	0.467	0.467	0.000	0.000	0.000	0.000
28	A	35	TYR	0	0.028	0.002	11.134	0.105	0.105	0.000	0.000	0.000	0.000
29	A	36	VAL	0	-0.029	-0.011	7.501	1.413	1.413	0.000	0.000	0.000	0.000
30	A	37	TYR	0	-0.050	-0.061	8.817	1.332	1.332	0.000	0.000	0.000	0.000
31	A	38	ALA	0	-0.005	0.002	11.384	-0.393	-0.393	0.000	0.000	0.000	0.000
32	A	39	PHE	0	-0.020	0.001	6.923	0.099	0.099	0.000	0.000	0.000	0.000
33	A	40	MET	0	-0.116	-0.045	6.837	1.785	1.785	0.000	0.000	0.000	0.000
34	A	41	ASP	-1	-0.864	-0.933	8.937	20.167	20.167	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.775	0.901	10.684	-23.507	-23.507	0.000	0.000	0.000	0.000
36	A	43	PHE	0	0.072	0.009	14.273	-0.263	-0.263	0.000	0.000	0.000	0.000
37	A	44	ASP	-1	-0.941	-0.975	16.876	13.542	13.542	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.866	-0.938	15.927	17.302	17.302	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.002	0.017	14.627	-0.196	-0.196	0.000	0.000	0.000	0.000
40	A	47	ARG	1	0.950	0.998	16.348	-13.502	-13.502	0.000	0.000	0.000	0.000
41	A	48	ALA	0	0.013	0.007	20.035	-0.428	-0.428	0.000	0.000	0.000	0.000
42	A	49	SER	0	-0.060	-0.031	16.975	-0.469	-0.469	0.000	0.000	0.000	0.000
43	A	50	PHE	0	0.007	-0.009	15.814	-0.345	-0.345	0.000	0.000	0.000	0.000
44	A	51	GLN	0	0.033	0.011	20.412	-0.349	-0.349	0.000	0.000	0.000	0.000
45	A	52	ALA	0	-0.054	-0.016	22.446	-0.514	-0.514	0.000	0.000	0.000	0.000
46	A	53	LEU	0	-0.028	-0.020	19.949	-0.368	-0.368	0.000	0.000	0.000	0.000
47	A	54	GLN	0	0.057	0.035	23.893	-0.132	-0.132	0.000	0.000	0.000	0.000
48	A	55	GLN	0	-0.010	-0.011	26.528	-0.386	-0.386	0.000	0.000	0.000	0.000
49	A	56	GLN	0	-0.044	-0.004	25.267	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.036	0.025	27.549	-0.239	-0.239	0.000	0.000	0.000	0.000
51	A	58	GLN	0	0.004	0.022	29.334	-0.263	-0.263	0.000	0.000	0.000	0.000
52	A	59	LYS	1	0.842	0.937	29.698	-10.280	-10.280	0.000	0.000	0.000	0.000
53	A	60	SER	0	-0.001	-0.038	31.236	0.046	0.046	0.000	0.000	0.000	0.000
54	A	61	GLY	0	-0.053	-0.004	33.706	-0.191	-0.191	0.000	0.000	0.000	0.000
55	A	62	ASP	-1	-0.884	-0.930	29.564	10.089	10.089	0.000	0.000	0.000	0.000
56	A	63	HIS	0	0.055	0.013	30.848	0.081	0.081	0.000	0.000	0.000	0.000
57	A	64	THR	0	-0.008	-0.005	27.453	0.134	0.134	0.000	0.000	0.000	0.000
58	A	65	ALA	0	-0.001	-0.014	25.840	0.397	0.397	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.889	-0.959	25.691	9.940	9.940	0.000	0.000	0.000	0.000
60	A	67	HIS	0	-0.024	-0.012	26.405	0.258	0.258	0.000	0.000	0.000	0.000
61	A	68	ARG	1	0.980	1.000	21.589	-11.937	-11.937	0.000	0.000	0.000	0.000
62	A	69	ALA	0	-0.027	-0.027	22.495	0.577	0.577	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.005	-0.002	23.277	0.369	0.369	0.000	0.000	0.000	0.000
64	A	71	HIS	0	-0.038	-0.006	21.469	0.608	0.608	0.000	0.000	0.000	0.000
65	A	72	GLN	0	0.009	0.004	18.317	0.595	0.595	0.000	0.000	0.000	0.000
66	A	73	VAL	0	-0.015	-0.007	19.979	0.459	0.459	0.000	0.000	0.000	0.000
67	A	74	GLY	0	0.046	0.003	21.973	0.107	0.107	0.000	0.000	0.000	0.000
68	A	75	MET	0	-0.021	-0.001	15.485	0.145	0.145	0.000	0.000	0.000	0.000
69	A	76	VAL	0	-0.010	-0.025	17.030	0.423	0.423	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.830	-0.914	18.877	12.324	12.324	0.000	0.000	0.000	0.000
71	A	78	ARG	1	0.837	0.925	18.716	-14.609	-14.609	0.000	0.000	0.000	0.000
72	A	79	MET	0	-0.093	-0.032	14.823	0.025	0.025	0.000	0.000	0.000	0.000
73	A	80	ALA	0	-0.021	-0.001	18.887	0.189	0.189	0.000	0.000	0.000	0.000
74	A	81	GLY	0	-0.015	0.004	20.508	-0.358	-0.358	0.000	0.000	0.000	0.000
75	A	82	ASN	0	-0.073	-0.039	23.544	-0.835	-0.835	0.000	0.000	0.000	0.000
76	A	83	TRP	0	0.043	-0.009	24.201	-0.151	-0.151	0.000	0.000	0.000	0.000
77	A	84	ASP	-1	-0.854	-0.906	27.565	9.010	9.010	0.000	0.000	0.000	0.000
78	A	85	ALA	0	0.026	0.009	26.674	-0.206	-0.206	0.000	0.000	0.000	0.000
79	A	86	ALA	0	0.036	0.027	25.095	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.873	0.918	26.706	-9.103	-9.103	0.000	0.000	0.000	0.000
81	A	88	ARG	1	0.883	0.941	30.179	-9.003	-9.003	0.000	0.000	0.000	0.000
82	A	89	CYS	0	0.017	0.021	26.603	-0.119	-0.119	0.000	0.000	0.000	0.000
83	A	90	PHE	0	0.041	0.021	23.221	-0.122	-0.122	0.000	0.000	0.000	0.000
84	A	91	LEU	0	-0.024	-0.013	28.999	-0.179	-0.179	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.915	-0.966	31.147	9.269	9.269	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.782	-0.893	26.811	11.087	11.087	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.742	0.845	30.462	-9.301	-9.301	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.953	-0.973	33.013	7.905	7.905	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.020	-0.013	30.507	-0.126	-0.126	0.000	0.000	0.000	0.000
90	A	97	LEU	0	0.001	-0.006	29.292	-0.129	-0.129	0.000	0.000	0.000	0.000
91	A	98	ALA	0	-0.029	0.009	33.518	-0.120	-0.120	0.000	0.000	0.000	0.000
92	A	99	SER	0	-0.124	-0.058	36.274	-0.252	-0.252	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.054	-0.021	31.568	-0.085	-0.085	0.000	0.000	0.000	0.000
94	A	101	PRO	0	-0.025	-0.025	34.688	-0.132	-0.132	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.960	-0.967	34.264	8.275	8.275	0.000	0.000	0.000	0.000
96	A	103	ASP	-1	-0.825	-0.934	28.660	10.695	10.695	0.000	0.000	0.000	0.000
97	A	104	PRO	0	0.004	-0.003	30.784	0.118	0.118	0.000	0.000	0.000	0.000
98	A	105	LEU	0	0.038	0.027	23.170	0.097	0.097	0.000	0.000	0.000	0.000
99	A	106	ALA	0	-0.026	-0.007	26.428	0.294	0.294	0.000	0.000	0.000	0.000
100	A	107	ALA	0	0.010	0.002	27.460	0.095	0.095	0.000	0.000	0.000	0.000
101	A	108	SER	0	-0.018	-0.011	27.330	0.072	0.072	0.000	0.000	0.000	0.000
102	A	109	ALA	0	0.043	0.028	23.585	0.045	0.045	0.000	0.000	0.000	0.000
103	A	110	ASN	0	-0.015	-0.015	25.371	-0.228	-0.228	0.000	0.000	0.000	0.000
104	A	111	ALA	0	-0.006	-0.003	27.840	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	112	TYR	0	-0.010	-0.015	22.737	-0.101	-0.101	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.823	-0.916	22.012	13.319	13.319	0.000	0.000	0.000	0.000
107	A	114	VAL	0	-0.042	-0.020	26.242	-0.096	-0.096	0.000	0.000	0.000	0.000
108	A	115	ALA	0	-0.004	-0.005	29.310	-0.252	-0.252	0.000	0.000	0.000	0.000
109	A	116	THR	0	-0.010	0.010	24.342	0.000	0.000	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.047	-0.033	27.203	-0.099	-0.099	0.000	0.000	0.000	0.000
111	A	118	ALA	0	-0.002	0.007	29.091	-0.188	-0.188	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.030	0.016	28.798	-0.236	-0.236	0.000	0.000	0.000	0.000
113	A	120	HIS	1	0.851	0.943	28.057	-10.616	-10.616	0.000	0.000	0.000	0.000
114	A	121	PHE	0	-0.090	-0.068	30.220	-0.058	-0.058	0.000	0.000	0.000	0.000
115	A	122	GLY	0	0.033	0.025	33.550	-0.275	-0.275	0.000	0.000	0.000	0.000
116	A	123	ASP	-1	-0.916	-0.954	35.494	7.901	7.901	0.000	0.000	0.000	0.000
117	A	124	LEU	0	0.010	0.001	35.674	0.120	0.120	0.000	0.000	0.000	0.000
118	A	125	ALA	0	0.006	0.000	36.900	0.077	0.077	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.034	0.021	37.218	0.005	0.005	0.000	0.000	0.000	0.000
120	A	127	ALA	0	-0.029	-0.018	32.467	0.149	0.149	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.797	0.864	33.634	-8.034	-8.034	0.000	0.000	0.000	0.000
122	A	129	GLN	0	-0.035	-0.020	35.703	0.106	0.106	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.764	-0.859	32.116	9.135	9.135	0.000	0.000	0.000	0.000
124	A	131	TYR	0	0.045	0.015	27.237	0.149	0.149	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.923	-0.968	31.824	8.805	8.805	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.895	0.970	33.761	-8.473	-8.473	0.000	0.000	0.000	0.000
127	A	134	SER	0	-0.019	-0.010	27.897	0.103	0.103	0.000	0.000	0.000	0.000
128	A	135	LEU	0	0.030	0.020	29.790	0.286	0.286	0.000	0.000	0.000	0.000
129	A	136	VAL	0	0.000	-0.004	31.312	0.047	0.047	0.000	0.000	0.000	0.000
130	A	137	TYR	0	-0.058	-0.043	31.011	-0.071	-0.071	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.027	0.016	27.583	0.108	0.108	0.000	0.000	0.000	0.000
132	A	139	GLN	0	-0.059	-0.033	29.110	0.158	0.158	0.000	0.000	0.000	0.000
133	A	140	GLN	0	-0.052	-0.019	31.720	-0.109	-0.109	0.000	0.000	0.000	0.000
134	A	141	ALA	0	-0.043	-0.021	27.741	-0.084	-0.084	0.000	0.000	0.000	0.000
135	A	142	ASP	-1	-0.951	-0.956	27.785	10.263	10.263	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.890	-0.943	22.494	13.880	13.880	0.000	0.000	0.000	0.000
137	A	144	GLN	0	0.016	-0.021	24.378	-0.092	-0.092	0.000	0.000	0.000	0.000
138	A	145	VAL	0	0.074	0.043	19.071	-0.132	-0.132	0.000	0.000	0.000	0.000
139	A	146	ALA	0	0.028	0.037	22.399	0.060	0.060	0.000	0.000	0.000	0.000
140	A	147	ILE	0	0.014	0.002	24.350	-0.337	-0.337	0.000	0.000	0.000	0.000
141	A	148	ALA	0	-0.029	-0.011	23.827	-0.279	-0.279	0.000	0.000	0.000	0.000
142	A	149	CYS	0	-0.074	-0.061	22.000	0.055	0.055	0.000	0.000	0.000	0.000
143	A	150	ALA	0	0.020	0.023	24.661	-0.158	-0.158	0.000	0.000	0.000	0.000
144	A	151	PHE	0	0.012	0.006	28.141	-0.323	-0.323	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.987	0.991	20.637	-14.262	-14.262	0.000	0.000	0.000	0.000
146	A	153	GLY	0	0.012	0.022	27.753	-0.082	-0.082	0.000	0.000	0.000	0.000
147	A	154	LEU	0	0.019	-0.002	28.545	-0.270	-0.270	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.008	0.004	31.418	-0.302	-0.302	0.000	0.000	0.000	0.000
149	A	156	ASP	-1	-0.800	-0.887	27.112	11.172	11.172	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.031	0.003	30.741	-0.175	-0.175	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.020	0.006	33.354	-0.274	-0.274	0.000	0.000	0.000	0.000
152	A	159	GLN	0	-0.015	-0.015	31.243	-0.045	-0.045	0.000	0.000	0.000	0.000
153	A	160	GLN	0	-0.056	-0.023	31.673	-0.353	-0.353	0.000	0.000	0.000	0.000
154	A	161	GLU	-1	-0.905	-0.948	35.456	7.873	7.873	0.000	0.000	0.000	0.000
155	A	162	LYS	1	0.863	0.922	37.685	-8.497	-8.497	0.000	0.000	0.000	0.000
156	A	163	ASN	0	0.017	0.022	38.868	-0.226	-0.226	0.000	0.000	0.000	0.000
157	A	164	LEU	0	0.044	0.003	36.573	0.167	0.167	0.000	0.000	0.000	0.000
158	A	165	LEU	0	0.054	0.027	37.780	0.134	0.134	0.000	0.000	0.000	0.000
159	A	166	GLU	-1	-0.828	-0.872	37.035	8.269	8.269	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.001	0.002	33.933	0.176	0.176	0.000	0.000	0.000	0.000
161	A	168	GLN	0	0.023	0.004	33.584	0.112	0.112	0.000	0.000	0.000	0.000
162	A	169	GLN	0	-0.081	-0.045	34.138	0.125	0.125	0.000	0.000	0.000	0.000
163	A	170	HIS	0	0.021	0.006	32.400	0.283	0.283	0.000	0.000	0.000	0.000
164	A	171	TRP	0	-0.017	-0.037	29.261	0.246	0.246	0.000	0.000	0.000	0.000
165	A	172	LEU	0	-0.023	-0.020	29.238	0.370	0.370	0.000	0.000	0.000	0.000
166	A	173	ARG	1	0.960	1.008	30.738	-9.841	-9.841	0.000	0.000	0.000	0.000
167	A	174	ALA	0	0.027	0.004	26.399	0.189	0.189	0.000	0.000	0.000	0.000
168	A	175	ARG	1	0.859	0.925	25.672	-10.108	-10.108	0.000	0.000	0.000	0.000
169	A	176	ASP	-1	-0.904	-0.975	25.831	10.548	10.548	0.000	0.000	0.000	0.000
170	A	177	ILE	0	-0.011	0.002	25.159	0.129	0.129	0.000	0.000	0.000	0.000
171	A	178	PHE	0	0.025	-0.011	20.509	0.256	0.256	0.000	0.000	0.000	0.000
172	A	179	ALA	0	-0.007	0.001	21.626	0.633	0.633	0.000	0.000	0.000	0.000
173	A	180	GLU	-1	-1.002	-0.989	23.412	11.042	11.042	0.000	0.000	0.000	0.000
174	A	181	LEU	0	-0.079	-0.044	20.134	0.126	0.126	0.000	0.000	0.000	0.000
175	A	182	GLU	-1	-0.992	-0.986	18.923	15.531	15.531	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.888	-0.929	16.825	19.183	19.183	0.000	0.000	0.000	0.000
177	A	184	SER	0	-0.028	-0.045	17.043	-0.497	-0.497	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.902	-0.953	14.260	19.203	19.203	0.000	0.000	0.000	0.000
179	A	186	ALA	0	0.040	0.029	17.416	-0.837	-0.837	0.000	0.000	0.000	0.000
180	A	187	VAL	0	-0.055	-0.023	19.935	-0.890	-0.890	0.000	0.000	0.000	0.000
181	A	188	ASN	0	-0.022	-0.016	20.197	-1.211	-1.211	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-0.925	-0.965	19.447	15.287	15.287	0.000	0.000	0.000	0.000
183	A	190	LEU	0	-0.068	-0.034	22.543	-0.659	-0.659	0.000	0.000	0.000	0.000
184	A	191	MET	0	-0.001	0.025	25.170	-0.745	-0.745	0.000	0.000	0.000	0.000
185	A	192	THR	0	-0.027	-0.001	24.479	-0.332	-0.332	0.000	0.000	0.000	0.000
186	A	193	ARG	1	0.797	0.898	23.498	-12.835	-12.835	0.000	0.000	0.000	0.000
187	A	194	LEU	0	-0.032	-0.020	28.922	-0.407	-0.407	0.000	0.000	0.000	0.000
188	A	195	ASN	0	0.047	0.023	30.241	-0.491	-0.491	0.000	0.000	0.000	0.000
189	A	196	GLY	0	-0.054	-0.010	31.159	-0.243	-0.243	0.000	0.000	0.000	0.000
190	A	197	LEU	0	-0.090	-0.036	32.618	-0.215	-0.215	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.928	-0.959	35.404	8.561	8.561	0.000	0.000	0.000	0.000
192	A	199	HIS	0	-0.082	-0.038	37.608	0.081	0.081	0.000	0.000	0.000	0.000

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