FMO DATABASE

FMODB ID: 5JYJZ

Calculation Name: 4OPA-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OPA

Chain ID: B

ChEMBL ID:

UniProt ID: Q20NS3

Base Structure: X-ray

Registration Date: 2023-09-22

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1984338.276691
FMO2-HF: Nuclear repulsion	1905484.784288
FMO2-HF: Total energy	-78853.492403
FMO2-MP2: Total energy	-79080.784444

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(B:2:ASP)

Summations of interaction energy for fragment #1(B:2: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.
19.341	24.041	1.533	-2.92	-3.311	0.013

Interaction energy analysis for fragmet #1(B:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.818 / q_NPA : -0.905

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	B	4	ASN	0	0.037	0.020	3.741	-13.109	-10.097	0.053	-1.712	-1.353	0.011
4	B	5	THR	0	-0.057	-0.024	2.148	-10.032	-8.614	1.481	-1.175	-1.723	0.002
5	B	6	VAL	0	0.059	0.023	4.615	-5.646	-5.376	-0.001	-0.033	-0.235	0.000
6	B	7	SER	0	-0.021	-0.012	6.879	-5.116	-5.116	0.000	0.000	0.000	0.000
7	B	8	SER	0	-0.016	-0.028	7.644	-3.839	-3.839	0.000	0.000	0.000	0.000
8	B	9	PHE	0	-0.013	-0.011	8.782	-2.370	-2.370	0.000	0.000	0.000	0.000
9	B	10	GLN	0	0.026	0.013	9.825	-3.310	-3.310	0.000	0.000	0.000	0.000
10	B	11	VAL	0	0.019	0.013	12.601	-1.820	-1.820	0.000	0.000	0.000	0.000
11	B	12	ASP	-1	-0.800	-0.882	12.542	18.893	18.893	0.000	0.000	0.000	0.000
12	B	13	CYS	0	-0.048	-0.019	14.240	-1.387	-1.387	0.000	0.000	0.000	0.000
13	B	14	PHE	0	0.001	0.013	16.835	-1.288	-1.288	0.000	0.000	0.000	0.000
14	B	15	LEU	0	0.022	0.005	17.019	-1.071	-1.071	0.000	0.000	0.000	0.000
15	B	16	TRP	0	-0.034	-0.030	19.086	-1.007	-1.007	0.000	0.000	0.000	0.000
16	B	17	HIS	0	0.055	0.019	20.865	-0.892	-0.892	0.000	0.000	0.000	0.000
17	B	18	VAL	0	-0.042	-0.019	22.736	-0.674	-0.674	0.000	0.000	0.000	0.000
18	B	19	ARG	1	0.816	0.888	20.365	-13.688	-13.688	0.000	0.000	0.000	0.000
19	B	20	LYS	1	0.768	0.864	24.865	-11.009	-11.009	0.000	0.000	0.000	0.000
20	B	21	ARG	1	0.971	0.984	24.990	-12.117	-12.117	0.000	0.000	0.000	0.000
21	B	22	PHE	0	-0.005	0.002	28.369	-0.345	-0.345	0.000	0.000	0.000	0.000
22	B	23	ALA	0	-0.014	-0.020	29.256	-0.323	-0.323	0.000	0.000	0.000	0.000
23	B	24	ASP	-1	-0.819	-0.882	30.232	9.891	9.891	0.000	0.000	0.000	0.000
24	B	25	GLN	0	-0.081	-0.031	32.754	-0.221	-0.221	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.951	-0.972	34.623	7.712	7.712	0.000	0.000	0.000	0.000
26	B	27	LEU	0	-0.021	-0.002	33.264	-0.175	-0.175	0.000	0.000	0.000	0.000
27	B	28	GLY	0	-0.052	-0.011	31.527	0.064	0.064	0.000	0.000	0.000	0.000
28	B	29	ASP	-1	-0.784	-0.911	31.407	9.162	9.162	0.000	0.000	0.000	0.000
29	B	30	ALA	0	0.042	0.012	31.878	0.247	0.247	0.000	0.000	0.000	0.000
30	B	31	PRO	0	0.044	0.017	30.030	0.266	0.266	0.000	0.000	0.000	0.000
31	B	32	PHE	0	-0.056	-0.005	26.725	0.479	0.479	0.000	0.000	0.000	0.000
32	B	33	LEU	0	0.055	0.031	27.182	0.457	0.457	0.000	0.000	0.000	0.000
33	B	34	ASP	-1	-0.870	-0.934	27.731	9.954	9.954	0.000	0.000	0.000	0.000
34	B	35	ARG	1	0.868	0.925	24.072	-10.141	-10.141	0.000	0.000	0.000	0.000
35	B	36	LEU	0	0.006	0.014	23.060	0.545	0.545	0.000	0.000	0.000	0.000
36	B	37	ARG	1	0.870	0.927	23.447	-9.461	-9.461	0.000	0.000	0.000	0.000
37	B	38	ALA	0	0.003	0.003	22.346	0.276	0.276	0.000	0.000	0.000	0.000
38	B	39	ASP	-1	-0.768	-0.877	19.131	14.506	14.506	0.000	0.000	0.000	0.000
39	B	40	GLN	0	0.008	0.029	18.747	0.692	0.692	0.000	0.000	0.000	0.000
40	B	41	ALA	0	-0.021	-0.011	19.935	0.420	0.420	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.008	0.001	15.943	0.810	0.810	0.000	0.000	0.000	0.000
42	B	43	LEU	0	0.006	-0.003	14.406	1.015	1.015	0.000	0.000	0.000	0.000
43	B	44	ARG	1	0.904	0.945	15.462	-12.029	-12.029	0.000	0.000	0.000	0.000
44	B	45	GLY	0	0.022	0.034	15.913	0.337	0.337	0.000	0.000	0.000	0.000
45	B	46	ARG	1	0.812	0.896	9.375	-21.631	-21.631	0.000	0.000	0.000	0.000
46	B	47	GLY	0	0.050	0.024	11.518	1.599	1.599	0.000	0.000	0.000	0.000
47	B	48	SER	0	-0.046	-0.041	13.294	0.465	0.465	0.000	0.000	0.000	0.000
48	B	49	THR	0	-0.080	-0.046	10.413	-0.245	-0.245	0.000	0.000	0.000	0.000
49	B	50	LEU	0	-0.044	-0.023	6.326	1.450	1.450	0.000	0.000	0.000	0.000
50	B	51	GLY	0	-0.012	0.020	9.407	1.795	1.795	0.000	0.000	0.000	0.000
51	B	52	LEU	0	-0.049	-0.036	8.621	0.476	0.476	0.000	0.000	0.000	0.000
52	B	53	ASP	-1	-0.834	-0.914	12.950	15.169	15.169	0.000	0.000	0.000	0.000
53	B	54	ILE	0	0.046	0.010	16.043	0.602	0.602	0.000	0.000	0.000	0.000
54	B	55	GLU	-1	-0.902	-0.925	17.578	14.228	14.228	0.000	0.000	0.000	0.000
55	B	56	THR	0	-0.048	-0.034	16.088	0.594	0.594	0.000	0.000	0.000	0.000
56	B	57	ALA	0	0.017	0.007	13.957	0.582	0.582	0.000	0.000	0.000	0.000
57	B	58	THR	0	-0.007	-0.029	15.218	0.143	0.143	0.000	0.000	0.000	0.000
58	B	59	ARG	1	0.819	0.886	18.417	-14.254	-14.254	0.000	0.000	0.000	0.000
59	B	60	ALA	0	-0.012	-0.003	14.382	-0.327	-0.327	0.000	0.000	0.000	0.000
60	B	61	GLY	0	0.041	0.001	15.667	0.237	0.237	0.000	0.000	0.000	0.000
61	B	62	LYS	1	0.793	0.883	16.502	-13.889	-13.889	0.000	0.000	0.000	0.000
62	B	63	GLN	0	0.019	0.014	15.773	-1.056	-1.056	0.000	0.000	0.000	0.000
63	B	64	ILE	0	-0.023	-0.003	12.769	-0.007	-0.007	0.000	0.000	0.000	0.000
64	B	65	VAL	0	0.001	-0.008	16.957	-0.318	-0.318	0.000	0.000	0.000	0.000
65	B	66	GLU	-1	-0.827	-0.907	19.712	12.996	12.996	0.000	0.000	0.000	0.000
66	B	67	ARG	1	0.893	0.946	17.078	-17.984	-17.984	0.000	0.000	0.000	0.000
67	B	68	ILE	0	0.000	0.006	17.574	-0.436	-0.436	0.000	0.000	0.000	0.000
68	B	69	LEU	0	-0.029	-0.016	21.304	-0.497	-0.497	0.000	0.000	0.000	0.000
69	B	70	GLU	-1	-0.782	-0.891	24.249	10.932	10.932	0.000	0.000	0.000	0.000
70	B	71	GLU	-1	-0.929	-0.980	19.873	16.091	16.091	0.000	0.000	0.000	0.000
71	B	72	GLU	-1	-0.880	-0.904	24.103	12.457	12.457	0.000	0.000	0.000	0.000
72	B	73	SER	0	-0.058	-0.043	25.629	-0.538	-0.538	0.000	0.000	0.000	0.000
73	B	74	ASP	-1	-0.876	-0.947	28.083	9.485	9.485	0.000	0.000	0.000	0.000
74	B	75	GLU	-1	-0.837	-0.925	30.527	10.091	10.091	0.000	0.000	0.000	0.000
75	B	76	ALA	0	-0.091	-0.034	33.155	-0.111	-0.111	0.000	0.000	0.000	0.000
76	B	77	LEU	0	-0.080	-0.043	27.458	0.010	0.010	0.000	0.000	0.000	0.000
77	B	78	LYS	1	0.782	0.900	28.109	-10.451	-10.451	0.000	0.000	0.000	0.000
78	B	79	MET	0	-0.091	-0.045	27.997	-0.387	-0.387	0.000	0.000	0.000	0.000
79	B	80	PRO	0	0.039	0.028	27.973	0.369	0.369	0.000	0.000	0.000	0.000
80	B	81	ALA	0	-0.037	-0.008	25.450	-0.130	-0.130	0.000	0.000	0.000	0.000
81	B	82	SER	0	-0.055	-0.032	27.428	-0.142	-0.142	0.000	0.000	0.000	0.000
82	B	83	ARG	1	0.760	0.860	29.382	-11.056	-11.056	0.000	0.000	0.000	0.000
83	B	84	TYR	0	0.026	0.000	31.931	0.061	0.061	0.000	0.000	0.000	0.000
84	B	85	LEU	0	-0.018	-0.001	31.794	-0.057	-0.057	0.000	0.000	0.000	0.000
85	B	86	THR	0	-0.025	-0.031	35.965	-0.062	-0.062	0.000	0.000	0.000	0.000
86	B	87	ASP	-1	-0.706	-0.784	38.158	8.560	8.560	0.000	0.000	0.000	0.000
87	B	88	MET	0	-0.096	-0.020	40.647	-0.293	-0.293	0.000	0.000	0.000	0.000
88	B	89	THR	0	0.009	-0.027	43.769	0.015	0.015	0.000	0.000	0.000	0.000
89	B	90	LEU	0	0.033	0.000	46.553	0.034	0.034	0.000	0.000	0.000	0.000
90	B	91	GLU	-1	-0.788	-0.836	47.985	6.245	6.245	0.000	0.000	0.000	0.000
91	B	92	GLU	-1	-0.713	-0.811	46.743	7.036	7.036	0.000	0.000	0.000	0.000
92	B	93	MET	0	-0.039	-0.012	41.996	0.094	0.094	0.000	0.000	0.000	0.000
93	B	94	SER	0	-0.088	-0.058	46.324	-0.009	-0.009	0.000	0.000	0.000	0.000
94	B	95	ARG	1	0.761	0.856	49.545	-6.398	-6.398	0.000	0.000	0.000	0.000
95	B	96	ASP	-1	-0.886	-0.935	50.757	6.164	6.164	0.000	0.000	0.000	0.000
96	B	97	TRP	0	-0.069	-0.056	47.103	-0.035	-0.035	0.000	0.000	0.000	0.000
97	B	98	PHE	0	-0.014	-0.012	52.755	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	99	MET	0	-0.041	0.004	49.795	0.100	0.100	0.000	0.000	0.000	0.000
99	B	100	LEU	0	-0.003	-0.006	53.519	-0.081	-0.081	0.000	0.000	0.000	0.000
100	B	101	MET	0	-0.058	-0.035	54.348	-0.103	-0.103	0.000	0.000	0.000	0.000
101	B	102	PRO	0	-0.006	-0.011	51.491	0.141	0.141	0.000	0.000	0.000	0.000
102	B	103	LYS	1	0.857	0.938	45.528	-7.051	-7.051	0.000	0.000	0.000	0.000
103	B	104	GLN	0	0.021	-0.003	45.303	0.165	0.165	0.000	0.000	0.000	0.000
104	B	105	LYS	1	0.925	0.969	38.012	-8.452	-8.452	0.000	0.000	0.000	0.000
105	B	106	VAL	0	0.024	0.024	39.717	0.089	0.089	0.000	0.000	0.000	0.000
106	B	107	ALA	0	-0.040	-0.037	35.751	0.013	0.013	0.000	0.000	0.000	0.000
107	B	108	GLY	0	0.045	0.033	33.616	0.051	0.051	0.000	0.000	0.000	0.000
108	B	109	SER	0	-0.017	-0.034	34.161	0.073	0.073	0.000	0.000	0.000	0.000
109	B	110	LEU	0	0.005	0.020	33.530	-0.089	-0.089	0.000	0.000	0.000	0.000
110	B	111	CYS	0	-0.040	-0.030	37.646	-0.162	-0.162	0.000	0.000	0.000	0.000
111	B	112	ILE	0	0.005	0.021	37.557	0.005	0.005	0.000	0.000	0.000	0.000
112	B	113	ARG	1	0.835	0.876	41.558	-7.295	-7.295	0.000	0.000	0.000	0.000
113	B	114	MET	0	0.004	0.026	42.811	0.114	0.114	0.000	0.000	0.000	0.000
114	B	115	ASP	-1	-0.742	-0.866	47.108	6.010	6.010	0.000	0.000	0.000	0.000
115	B	116	GLN	0	-0.022	-0.022	49.230	0.192	0.192	0.000	0.000	0.000	0.000
116	B	117	ALA	0	-0.007	-0.003	51.764	-0.048	-0.048	0.000	0.000	0.000	0.000
117	B	118	ILE	0	-0.053	-0.012	50.517	-0.087	-0.087	0.000	0.000	0.000	0.000
118	B	119	MET	0	0.052	0.041	50.984	0.088	0.088	0.000	0.000	0.000	0.000
119	B	120	ASP	-1	-0.875	-0.920	51.404	5.924	5.924	0.000	0.000	0.000	0.000
120	B	121	LYS	1	0.780	0.884	50.609	-6.138	-6.138	0.000	0.000	0.000	0.000
121	B	122	ASN	0	-0.014	-0.005	47.737	0.227	0.227	0.000	0.000	0.000	0.000
122	B	123	ILE	0	-0.009	-0.020	44.175	-0.079	-0.079	0.000	0.000	0.000	0.000
123	B	124	ILE	0	-0.084	-0.024	40.975	0.150	0.150	0.000	0.000	0.000	0.000
124	B	125	LEU	0	0.000	0.003	38.117	-0.110	-0.110	0.000	0.000	0.000	0.000
125	B	126	LYS	1	0.799	0.870	39.869	-7.173	-7.173	0.000	0.000	0.000	0.000
126	B	127	ALA	0	-0.005	-0.027	36.492	-0.069	-0.069	0.000	0.000	0.000	0.000
127	B	128	ASN	0	0.017	0.017	38.076	0.054	0.054	0.000	0.000	0.000	0.000
128	B	129	PHE	0	-0.012	-0.017	31.038	-0.013	-0.013	0.000	0.000	0.000	0.000
129	B	130	SER	0	0.023	-0.016	31.296	-0.162	-0.162	0.000	0.000	0.000	0.000
130	B	131	VAL	0	-0.035	-0.020	27.455	0.197	0.197	0.000	0.000	0.000	0.000
131	B	132	ILE	0	0.060	0.028	24.185	-0.164	-0.164	0.000	0.000	0.000	0.000
132	B	133	PHE	0	0.028	0.017	20.370	0.525	0.525	0.000	0.000	0.000	0.000
133	B	134	ASP	-1	-0.811	-0.886	21.419	13.705	13.705	0.000	0.000	0.000	0.000
134	B	135	ARG	1	0.883	0.936	18.951	-15.411	-15.411	0.000	0.000	0.000	0.000
135	B	136	LEU	0	0.008	0.019	24.716	-0.244	-0.244	0.000	0.000	0.000	0.000
136	B	137	GLU	-1	-0.827	-0.864	26.535	11.463	11.463	0.000	0.000	0.000	0.000
137	B	138	THR	0	-0.019	-0.018	28.282	-0.125	-0.125	0.000	0.000	0.000	0.000
138	B	139	LEU	0	-0.018	-0.003	31.819	-0.141	-0.141	0.000	0.000	0.000	0.000
139	B	140	ILE	0	-0.041	-0.017	34.666	-0.100	-0.100	0.000	0.000	0.000	0.000
140	B	141	LEU	0	-0.028	-0.031	38.095	-0.173	-0.173	0.000	0.000	0.000	0.000
141	B	142	LEU	0	0.004	0.014	36.580	0.118	0.118	0.000	0.000	0.000	0.000
142	B	143	ARG	1	0.786	0.865	39.959	-7.056	-7.056	0.000	0.000	0.000	0.000
143	B	144	ALA	0	0.003	0.007	42.495	0.146	0.146	0.000	0.000	0.000	0.000
144	B	145	PHE	0	0.003	-0.007	44.230	-0.177	-0.177	0.000	0.000	0.000	0.000
145	B	146	THR	0	-0.003	-0.038	46.964	0.132	0.132	0.000	0.000	0.000	0.000
146	B	147	GLU	-1	-0.783	-0.866	49.570	6.678	6.678	0.000	0.000	0.000	0.000
147	B	148	GLU	-1	-0.892	-0.916	51.191	6.059	6.059	0.000	0.000	0.000	0.000
148	B	149	GLY	0	0.000	0.005	50.245	-0.064	-0.064	0.000	0.000	0.000	0.000
149	B	150	ALA	0	0.006	0.004	51.321	0.000	0.000	0.000	0.000	0.000	0.000
150	B	151	ILE	0	-0.021	-0.005	47.228	0.110	0.110	0.000	0.000	0.000	0.000
151	B	152	VAL	0	0.008	-0.001	47.500	-0.128	-0.128	0.000	0.000	0.000	0.000
152	B	153	GLY	0	0.021	-0.007	45.128	0.013	0.013	0.000	0.000	0.000	0.000
153	B	154	GLU	-1	-0.801	-0.867	43.121	7.068	7.068	0.000	0.000	0.000	0.000
154	B	155	ILE	0	0.002	0.001	36.958	0.049	0.049	0.000	0.000	0.000	0.000
155	B	156	SER	0	0.036	0.017	39.976	-0.027	-0.027	0.000	0.000	0.000	0.000
156	B	157	PRO	0	0.021	0.012	36.966	0.015	0.015	0.000	0.000	0.000	0.000
157	B	158	LEU	0	-0.027	-0.005	38.528	-0.281	-0.281	0.000	0.000	0.000	0.000
158	B	159	PRO	0	-0.010	-0.018	39.324	0.154	0.154	0.000	0.000	0.000	0.000
159	B	160	SER	0	-0.030	-0.002	40.829	0.063	0.063	0.000	0.000	0.000	0.000
160	B	161	LEU	0	-0.020	-0.003	37.252	-0.035	-0.035	0.000	0.000	0.000	0.000
161	B	162	PRO	0	0.007	-0.001	32.542	0.054	0.054	0.000	0.000	0.000	0.000
162	B	163	GLY	0	0.033	0.036	31.678	-0.116	-0.116	0.000	0.000	0.000	0.000
163	B	164	HIS	0	0.025	0.030	30.859	0.270	0.270	0.000	0.000	0.000	0.000
164	B	165	THR	0	0.001	-0.033	25.802	0.311	0.311	0.000	0.000	0.000	0.000
165	B	166	ASP	-1	-0.834	-0.939	24.462	12.747	12.747	0.000	0.000	0.000	0.000
166	B	167	GLU	-1	-0.834	-0.905	24.047	12.818	12.818	0.000	0.000	0.000	0.000
167	B	168	ASP	-1	-0.855	-0.883	27.132	10.556	10.556	0.000	0.000	0.000	0.000
168	B	169	VAL	0	0.014	-0.003	30.526	-0.373	-0.373	0.000	0.000	0.000	0.000
169	B	170	LYS	1	0.815	0.916	25.154	-12.861	-12.861	0.000	0.000	0.000	0.000
170	B	171	ASN	0	-0.053	-0.042	28.088	-0.388	-0.388	0.000	0.000	0.000	0.000
171	B	172	ALA	0	-0.042	-0.021	31.913	-0.341	-0.341	0.000	0.000	0.000	0.000
172	B	173	ILE	0	0.034	0.007	32.892	-0.358	-0.358	0.000	0.000	0.000	0.000
173	B	174	GLY	0	0.030	0.026	34.001	-0.228	-0.228	0.000	0.000	0.000	0.000
174	B	175	VAL	0	-0.073	-0.044	35.165	-0.274	-0.274	0.000	0.000	0.000	0.000
175	B	176	LEU	0	-0.024	-0.012	37.904	-0.270	-0.270	0.000	0.000	0.000	0.000
176	B	177	ILE	0	0.014	0.010	36.110	-0.230	-0.230	0.000	0.000	0.000	0.000
177	B	178	GLY	0	0.081	0.046	38.916	-0.199	-0.199	0.000	0.000	0.000	0.000
178	B	179	GLY	0	-0.062	-0.041	40.480	-0.216	-0.216	0.000	0.000	0.000	0.000
179	B	180	LEU	0	0.021	-0.008	43.000	-0.238	-0.238	0.000	0.000	0.000	0.000
180	B	181	GLU	-1	-0.858	-0.935	40.551	7.906	7.906	0.000	0.000	0.000	0.000
181	B	182	TRP	0	-0.102	-0.050	42.223	-0.186	-0.186	0.000	0.000	0.000	0.000
182	B	183	ASN	0	-0.068	-0.027	46.145	-0.129	-0.129	0.000	0.000	0.000	0.000
183	B	184	ASP	-1	-0.877	-0.944	48.271	6.334	6.334	0.000	0.000	0.000	0.000
184	B	185	ASN	0	-0.100	-0.057	46.681	-0.158	-0.158	0.000	0.000	0.000	0.000
185	B	186	THR	0	0.019	0.012	44.724	0.160	0.160	0.000	0.000	0.000	0.000
186	B	187	VAL	0	-0.015	-0.009	40.628	-0.086	-0.086	0.000	0.000	0.000	0.000
187	B	188	ARG	1	0.805	0.885	40.342	-6.951	-6.951	0.000	0.000	0.000	0.000
188	B	189	VAL	0	0.040	0.011	35.036	-0.056	-0.056	0.000	0.000	0.000	0.000
189	B	190	SER	0	0.008	-0.010	36.998	0.093	0.093	0.000	0.000	0.000	0.000
190	B	191	GLU	-1	-0.907	-0.970	33.472	10.055	10.055	0.000	0.000	0.000	0.000
191	B	192	THR	0	0.017	-0.003	32.982	0.393	0.393	0.000	0.000	0.000	0.000
192	B	193	LEU	0	0.011	0.003	31.883	0.404	0.404	0.000	0.000	0.000	0.000
193	B	194	GLN	0	-0.062	-0.044	31.418	0.510	0.510	0.000	0.000	0.000	0.000
194	B	195	ARG	1	0.887	0.954	26.912	-11.054	-11.054	0.000	0.000	0.000	0.000
195	B	196	PHE	0	-0.056	-0.037	26.502	0.546	0.546	0.000	0.000	0.000	0.000
196	B	197	ALA	0	0.021	0.008	27.631	0.269	0.269	0.000	0.000	0.000	0.000
197	B	198	TRP	0	-0.094	-0.036	25.821	-0.347	-0.347	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ASP)