FMO DATABASE

FMODB ID: GYQJ1

Calculation Name: 1TUA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TUA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YE16

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptHSide
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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2017379.657095
FMO2-HF: Nuclear repulsion	1941216.101814
FMO2-HF: Total energy	-76163.555281
FMO2-MP2: Total energy	-76382.462885

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-2.524	-0.642	-0.005	-0.848	-1.028	0.003

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.010

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	2	LYS	1	0.863	0.929	3.818	-1.688	-0.299	-0.005	-0.602	-0.781	0.002
4	A	3	PRO	0	0.017	0.007	6.153	0.086	0.086	0.000	0.000	0.000	0.000
5	A	4	ARG	1	0.822	0.901	4.035	-2.149	-1.656	0.000	-0.246	-0.247	0.001
6	A	5	ILE	0	-0.009	0.000	10.867	-0.062	-0.062	0.000	0.000	0.000	0.000
7	A	6	TYR	0	0.007	0.001	10.004	0.032	0.032	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.001	-0.006	15.714	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.885	0.929	19.288	-0.056	-0.056	0.000	0.000	0.000	0.000
10	A	9	VAL	0	-0.040	-0.023	21.536	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.866	0.931	24.045	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.070	0.028	26.738	0.005	0.005	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.879	-0.942	27.725	0.053	0.053	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.795	0.887	28.327	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.039	0.027	21.959	0.005	0.005	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.022	0.008	25.619	0.009	0.009	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.034	-0.013	27.939	0.002	0.002	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.005	0.001	22.280	0.001	0.001	0.000	0.000	0.000	0.000
19	A	18	ILE	0	-0.025	-0.001	22.277	0.010	0.010	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.043	0.019	24.094	0.003	0.003	0.000	0.000	0.000	0.000
21	A	20	PRO	0	0.023	0.000	26.863	0.008	0.008	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.831	0.890	27.075	-0.080	-0.080	0.000	0.000	0.000	0.000
23	A	22	GLY	0	-0.006	0.000	23.435	0.009	0.009	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.830	-0.902	23.297	0.092	0.092	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.025	0.017	24.612	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.939	0.963	17.053	-0.257	-0.257	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.017	-0.012	20.117	0.012	0.012	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.806	-0.896	21.113	0.090	0.090	0.000	0.000	0.000	0.000
29	A	28	ILE	0	-0.026	-0.011	19.484	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	29	MET	0	-0.028	0.036	16.211	0.016	0.016	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.906	0.950	18.129	-0.116	-0.116	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.881	0.933	20.495	-0.077	-0.077	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.052	-0.014	18.181	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.094	0.071	16.206	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	34	THR	0	-0.060	-0.050	13.196	0.019	0.019	0.000	0.000	0.000	0.000
36	A	35	VAL	0	0.017	-0.006	10.703	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.023	-0.028	12.640	0.012	0.012	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.026	-0.014	11.901	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.014	-0.026	14.842	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.800	-0.864	16.116	0.178	0.178	0.000	0.000	0.000	0.000
41	A	40	THR	0	0.028	-0.032	18.025	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.968	-0.962	20.808	0.100	0.100	0.000	0.000	0.000	0.000
43	A	42	ASN	0	-0.039	-0.025	18.013	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.052	-0.041	21.149	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	44	MET	0	-0.016	0.018	16.608	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	45	VAL	0	-0.004	0.001	17.302	0.023	0.023	0.000	0.000	0.000	0.000
47	A	46	ILE	0	0.013	0.010	10.880	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	47	VAL	0	0.002	0.002	13.768	0.044	0.044	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.763	-0.875	7.419	1.367	1.367	0.000	0.000	0.000	0.000
50	A	49	PRO	0	0.029	0.025	8.578	0.000	0.000	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.923	-0.975	8.946	0.319	0.319	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.011	-0.012	9.079	0.046	0.046	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.955	-0.990	7.426	-0.265	-0.265	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.002	0.005	9.362	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.055	-0.001	12.411	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	55	PRO	0	0.016	0.015	13.860	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.058	0.001	15.479	0.017	0.017	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.038	0.017	16.692	0.012	0.012	0.000	0.000	0.000	0.000
59	A	58	ASN	0	0.003	-0.001	17.053	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	59	LEU	0	0.017	0.016	12.475	0.013	0.013	0.000	0.000	0.000	0.000
61	A	60	MET	0	-0.030	-0.030	16.006	0.005	0.005	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.853	0.917	18.839	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.028	0.026	17.499	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.011	-0.011	17.621	0.007	0.007	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.778	-0.889	19.493	0.024	0.024	0.000	0.000	0.000	0.000
66	A	65	VAL	0	0.000	0.011	22.756	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	66	VAL	0	0.004	-0.003	19.719	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.832	0.908	22.948	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	68	ALA	0	0.016	0.002	24.720	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.015	0.004	25.208	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	70	SER	0	0.012	0.012	25.525	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.021	-0.022	27.656	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.005	0.013	30.524	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	73	PHE	0	-0.067	-0.035	30.766	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	74	PRO	0	-0.031	-0.002	30.979	0.004	0.004	0.000	0.000	0.000	0.000
76	A	75	PRO	0	0.083	0.017	27.964	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.869	-0.940	29.481	0.058	0.058	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.862	0.942	31.885	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.009	0.005	27.583	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	79	PHE	0	0.021	0.001	25.354	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.892	0.967	27.928	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.054	-0.023	26.075	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.054	-0.030	22.610	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.915	-0.958	25.597	0.032	0.032	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.911	-0.949	28.129	0.013	0.013	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.888	-0.949	28.978	0.007	0.007	0.000	0.000	0.000	0.000
87	A	86	GLN	0	-0.049	-0.005	29.542	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.031	-0.023	28.220	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.005	-0.010	26.942	0.002	0.002	0.000	0.000	0.000	0.000
90	A	89	VAL	0	-0.033	-0.011	29.573	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.002	-0.014	30.210	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.024	-0.005	33.178	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.809	-0.902	33.921	0.014	0.014	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.011	-0.021	35.947	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.898	0.950	36.590	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	95	GLN	0	-0.047	-0.017	35.669	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.049	-0.014	39.190	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.058	-0.040	42.444	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	GLY	0	0.042	0.027	40.878	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.836	-0.920	39.192	0.010	0.010	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.040	-0.012	41.847	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	GLN	0	0.104	0.038	41.287	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	ASN	0	0.003	-0.014	44.887	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	HIS	0	0.043	0.027	46.719	0.001	0.001	0.000	0.000	0.000	0.000
105	A	104	LEU	0	0.048	0.053	40.390	0.000	0.000	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.958	0.961	44.604	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.889	0.942	46.538	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	107	ILE	0	0.024	0.015	43.367	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.841	0.918	40.461	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.009	0.013	45.228	0.001	0.001	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.841	0.920	48.602	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	111	ILE	0	0.029	0.016	42.648	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	ILE	0	-0.017	0.005	43.550	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.016	0.005	46.363	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.820	-0.904	49.938	0.013	0.013	0.000	0.000	0.000	0.000
116	A	115	GLY	0	0.047	0.019	50.933	0.000	0.000	0.000	0.000	0.000	0.000
117	A	116	GLY	0	-0.011	-0.008	47.248	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	ARG	1	0.847	0.905	47.382	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.011	0.014	48.272	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.834	0.897	40.278	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.905	0.947	44.143	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	121	THR	0	0.022	0.020	45.781	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	ILE	0	0.002	-0.006	42.687	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.797	-0.873	39.874	0.023	0.023	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.917	-0.960	42.636	0.016	0.016	0.000	0.000	0.000	0.000
126	A	125	MET	0	-0.087	-0.031	45.265	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	126	THR	0	-0.066	-0.063	41.072	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	ASP	-1	-0.913	-0.945	40.125	0.018	0.018	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.017	-0.013	37.259	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	TYR	0	-0.050	-0.019	33.887	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.025	-0.003	36.229	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ASN	0	-0.057	-0.016	34.971	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.008	-0.009	36.919	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.101	0.061	35.938	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.942	-0.984	35.685	0.024	0.024	0.000	0.000	0.000	0.000
136	A	135	TYR	0	-0.019	-0.020	31.694	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.778	-0.844	31.426	0.026	0.026	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.041	-0.028	35.564	0.002	0.002	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.005	0.013	32.117	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	139	ILE	0	-0.003	-0.014	33.573	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	ILE	0	0.024	0.017	30.600	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.055	0.022	32.872	0.000	0.000	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.765	-0.848	32.997	0.009	0.009	0.000	0.000	0.000	0.000
144	A	143	TYR	0	0.033	-0.006	32.484	0.000	0.000	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.787	-0.884	34.503	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.788	0.852	37.931	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.008	0.005	34.795	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	MET	0	-0.005	-0.006	35.815	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	ALA	0	-0.013	0.002	38.079	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	ALA	0	0.003	-0.003	39.096	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	LYS	1	0.849	0.920	36.013	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	151	GLN	0	0.072	0.054	39.478	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	ALA	0	-0.005	-0.008	42.631	0.000	0.000	0.000	0.000	0.000	0.000
154	A	153	ILE	0	-0.007	-0.017	40.354	0.000	0.000	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.790	-0.899	39.207	0.003	0.003	0.000	0.000	0.000	0.000
156	A	155	MET	0	-0.039	-0.018	43.455	0.000	0.000	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.055	-0.031	46.283	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.039	-0.015	43.840	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.826	-0.895	45.912	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	GLY	0	-0.043	-0.018	48.254	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.799	0.910	49.803	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	MET	0	0.020	0.005	52.453	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	HIS	0	0.072	0.018	50.004	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	163	SER	0	0.004	0.007	52.638	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	THR	0	-0.035	-0.017	53.065	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	VAL	0	0.055	0.033	47.815	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	TYR	0	0.061	0.017	49.283	0.000	0.000	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.957	0.984	51.281	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	168	HIS	0	-0.030	-0.029	46.789	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	LEU	0	0.050	0.017	44.365	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.918	-0.959	47.933	0.007	0.007	0.000	0.000	0.000	0.000
172	A	171	ARG	1	0.858	0.927	50.364	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	ILE	0	0.049	0.026	44.488	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	MET	0	0.048	0.031	42.769	0.000	0.000	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.921	0.967	46.544	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.901	-0.939	46.577	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	176	ILE	0	0.038	0.019	41.949	0.000	0.000	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.974	0.997	44.702	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.887	0.956	46.178	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.748	0.832	42.308	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.810	-0.866	41.021	0.006	0.006	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.926	0.973	44.547	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	182	LEU	0	-0.057	-0.034	47.652	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	LYS	1	0.977	0.994	40.698	0.001	0.001	0.000	0.000	0.000	0.000
185	A	184	MET	0	-0.003	0.003	44.126	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	TRP	0	0.007	-0.022	45.844	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	ALA	0	-0.032	-0.017	47.569	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.797	0.898	41.601	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.832	-0.885	44.824	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)