FMO DATABASE

FMODB ID: JQ4Q9

Calculation Name: 1OI4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OI4

Chain ID: A

ChEMBL ID:

UniProt ID: P45470

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2166160.841194
FMO2-HF: Nuclear repulsion	2093272.388379
FMO2-HF: Total energy	-72888.452815
FMO2-MP2: Total energy	-73106.950273

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-24.206	-21.574	10.984	-6.93	-6.686	-0.072

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	TYR	0	-0.074	-0.067	2.580	-6.920	-3.125	0.396	-2.288	-1.904	-0.012
4	A	5	HIS	0	-0.003	0.000	5.169	1.063	1.157	-0.001	-0.004	-0.088	0.000
5	A	6	HIS	0	-0.045	-0.031	7.619	0.041	0.041	0.000	0.000	0.000	0.000
6	A	7	HIS	0	0.019	0.013	9.575	0.136	0.136	0.000	0.000	0.000	0.000
7	A	8	HIS	0	-0.050	-0.026	11.142	0.067	0.067	0.000	0.000	0.000	0.000
8	A	9	HIS	0	-0.004	-0.018	14.715	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	10	HIS	1	0.738	0.837	16.529	0.670	0.670	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.018	-0.011	18.851	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.747	-0.858	16.536	-0.503	-0.503	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.015	-0.022	20.436	0.027	0.027	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.001	0.002	21.395	0.017	0.017	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.015	0.003	23.102	0.036	0.036	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.036	0.000	24.889	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.002	0.006	25.918	0.016	0.016	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.845	0.927	22.769	0.398	0.398	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.923	0.960	27.559	0.157	0.157	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.004	0.001	31.001	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.005	0.008	29.839	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.035	-0.022	30.875	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.035	-0.018	25.898	0.012	0.012	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.879	0.948	25.971	0.228	0.228	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.788	0.879	25.062	0.278	0.278	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.010	-0.005	20.557	0.019	0.019	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.015	0.017	22.212	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.008	-0.012	17.211	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.003	0.018	20.661	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.048	-0.026	14.911	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.021	-0.034	18.279	0.053	0.053	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.781	-0.896	16.167	-0.940	-0.940	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.812	-0.899	13.617	-0.659	-0.659	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.013	0.012	10.295	0.046	0.046	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.820	-0.887	8.229	-2.374	-2.374	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.755	-0.884	6.333	-3.069	-3.069	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.001	-0.019	6.043	0.082	0.082	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.749	-0.915	7.455	-0.565	-0.565	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.021	0.005	10.797	0.230	0.230	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.025	-0.037	7.630	0.107	0.107	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.017	0.029	9.018	0.292	0.292	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.023	0.002	10.576	0.167	0.167	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.021	0.018	13.367	0.116	0.116	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.734	-0.821	10.243	-1.320	-1.320	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.888	-0.920	13.672	-0.348	-0.348	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.018	-0.024	16.111	0.079	0.079	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.814	0.901	13.275	0.889	0.889	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.767	0.855	13.554	0.592	0.592	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.039	-0.005	18.426	0.056	0.056	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.018	0.002	21.262	0.034	0.034	0.000	0.000	0.000	0.000
50	A	51	HIS	0	0.021	0.010	21.743	0.022	0.022	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.812	-0.895	21.485	-0.466	-0.466	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.009	0.010	17.616	0.017	0.017	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.034	-0.021	20.654	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.020	-0.025	17.473	0.031	0.031	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.023	-0.002	20.618	0.044	0.044	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.721	-0.843	21.402	-0.614	-0.614	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.855	0.924	23.088	0.529	0.529	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.001	0.000	25.233	0.013	0.013	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.033	0.033	24.513	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.027	-0.016	23.543	0.024	0.024	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.796	0.896	20.363	0.615	0.615	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.032	-0.020	16.101	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.033	-0.004	15.753	0.061	0.061	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.887	0.921	12.586	1.126	1.126	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.028	0.025	9.969	0.207	0.207	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.841	0.905	10.714	0.798	0.798	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.824	0.910	4.812	2.963	2.963	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.027	0.000	7.717	0.118	0.118	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.927	-0.952	1.901	-18.537	-19.794	10.589	-4.638	-4.694	-0.060
70	A	71	ALA	0	0.053	0.027	5.908	-0.415	-0.415	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.070	-0.051	8.294	0.696	0.696	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.038	0.037	12.021	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.001	0.005	14.610	0.075	0.075	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.007	0.022	18.434	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.775	-0.860	20.964	-0.577	-0.577	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.810	0.893	23.474	0.382	0.382	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.025	-0.038	25.305	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.017	-0.016	27.164	0.011	0.011	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.869	-0.900	28.718	-0.285	-0.285	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.820	-0.876	29.430	-0.317	-0.317	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.025	-0.009	27.752	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.008	0.001	30.987	0.011	0.011	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.063	0.025	30.243	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.006	0.011	31.323	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.859	-0.919	29.708	-0.296	-0.296	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.037	0.012	26.239	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.808	-0.896	27.029	-0.252	-0.252	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.007	-0.011	24.347	0.015	0.015	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.020	0.004	22.924	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.012	0.000	15.643	0.019	0.019	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.011	-0.018	19.578	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.025	0.015	14.094	0.033	0.033	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.033	0.009	14.733	0.071	0.071	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.025	-0.011	14.234	-0.108	-0.108	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.004	-0.017	14.761	0.111	0.111	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.031	0.039	16.703	0.064	0.064	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.021	0.006	17.689	0.056	0.056	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.830	-0.914	20.917	-0.330	-0.330	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.099	-0.080	18.535	0.066	0.066	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.020	-0.020	21.457	0.009	0.009	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.782	0.907	24.701	0.341	0.341	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.034	0.016	26.723	0.028	0.028	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.812	-0.876	27.922	-0.311	-0.311	0.000	0.000	0.000	0.000
104	A	105	ASN	0	0.041	-0.005	29.648	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.802	0.884	29.810	0.320	0.320	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.040	0.016	24.567	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.007	0.015	28.019	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.036	-0.030	29.827	0.013	0.013	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.028	0.012	26.725	0.007	0.007	0.000	0.000	0.000	0.000
110	A	111	THR	0	0.000	-0.020	26.639	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.857	0.930	28.457	0.224	0.224	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.851	-0.943	31.953	-0.203	-0.203	0.000	0.000	0.000	0.000
113	A	114	PHE	0	-0.044	-0.006	28.041	0.006	0.006	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.019	0.011	29.002	0.010	0.010	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.014	-0.011	31.302	0.015	0.015	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.094	-0.052	32.354	0.011	0.011	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.001	0.001	33.980	0.006	0.006	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.785	0.895	29.753	0.250	0.250	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.000	-0.003	26.374	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.022	-0.011	24.125	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	122	PHE	0	0.020	0.009	19.995	0.020	0.020	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.001	-0.005	19.953	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.026	-0.005	14.239	0.054	0.054	0.000	0.000	0.000	0.000
124	A	125	CYS	0	-0.004	0.000	14.392	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	126	HIS	0	0.036	0.007	16.755	0.087	0.087	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.036	0.032	18.483	0.031	0.031	0.000	0.000	0.000	0.000
127	A	128	PRO	0	-0.016	-0.033	20.095	0.032	0.032	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.006	-0.009	21.991	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.000	0.009	22.462	0.028	0.028	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.011	0.000	24.815	0.026	0.026	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.029	-0.010	26.382	0.024	0.024	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.018	-0.007	28.519	0.017	0.017	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.021	-0.011	29.770	0.014	0.014	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.871	-0.908	31.532	-0.161	-0.161	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.004	0.012	30.438	0.011	0.011	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.004	-0.024	28.420	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.844	0.919	31.896	0.167	0.167	0.000	0.000	0.000	0.000
138	A	139	GLY	0	-0.012	0.000	35.165	0.004	0.004	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.731	0.844	31.613	0.196	0.196	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.827	0.906	30.745	0.110	0.110	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.014	0.000	25.969	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.020	-0.033	21.742	0.014	0.014	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.026	0.011	21.241	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.025	0.024	17.059	0.041	0.041	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.891	0.915	19.910	0.148	0.148	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.020	-0.008	20.270	0.020	0.020	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.017	0.021	22.068	0.010	0.010	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.009	0.010	24.094	0.010	0.010	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.025	-0.014	26.595	0.011	0.011	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.804	-0.899	27.147	-0.243	-0.243	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.010	-0.004	25.758	0.005	0.005	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.934	0.970	28.882	0.136	0.136	0.000	0.000	0.000	0.000
153	A	154	ASN	0	0.000	0.006	32.124	0.018	0.018	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.015	-0.005	31.175	0.007	0.007	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.003	-0.003	33.190	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.004	0.016	30.455	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.817	-0.879	32.242	-0.103	-0.103	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.005	-0.018	24.528	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.040	-0.035	27.478	0.020	0.020	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.861	-0.907	23.193	-0.142	-0.142	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.031	-0.030	23.745	0.034	0.034	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.787	-0.879	19.580	-0.126	-0.126	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.007	0.009	19.692	-0.047	-0.047	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.068	-0.011	22.277	0.033	0.033	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.051	0.021	24.875	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.745	-0.840	27.160	-0.143	-0.143	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.808	0.892	30.213	0.140	0.140	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.808	-0.883	29.506	-0.153	-0.153	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.021	0.009	29.305	0.006	0.006	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.020	-0.013	26.426	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.023	0.024	21.153	0.019	0.019	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.022	-0.012	21.397	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.035	-0.022	17.556	0.028	0.028	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.755	0.841	18.396	0.117	0.117	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.037	-0.058	13.746	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.055	0.018	9.116	0.067	0.067	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.860	-0.899	11.267	-0.111	-0.111	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.726	-0.832	12.908	-0.154	-0.154	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.030	-0.004	9.815	0.003	0.003	0.000	0.000	0.000	0.000
180	A	181	PRO	0	-0.003	-0.007	12.678	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.012	0.008	15.351	0.015	0.015	0.000	0.000	0.000	0.000
182	A	183	PHE	0	0.001	-0.010	15.602	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.024	-0.006	12.880	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.772	0.884	17.331	0.154	0.154	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.792	-0.899	20.335	-0.156	-0.156	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.016	0.008	19.475	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.033	-0.024	18.727	0.009	0.009	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.760	0.871	22.189	0.179	0.179	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.036	-0.019	25.064	0.012	0.012	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.032	0.003	21.862	0.003	0.003	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.023	0.007	25.896	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)