FMO DATABASE

FMODB ID: 8NJRY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2020538.690022
FMO2-HF: Nuclear repulsion	1944374.788732
FMO2-HF: Total energy	-76163.90129
FMO2-MP2: Total energy	-76382.729211

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.
0.013000000000001	2.092	0.014	-0.974	-1.119	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 : 0.033 / 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	0.858	0.920	3.561	-0.128	1.456	0.012	-0.749	-0.847	0.002
4	A	3	PRO	0	0.023	0.006	5.992	0.266	0.266	0.000	0.000	0.000	0.000
5	A	4	ARG	1	0.799	0.878	3.235	1.989	2.484	0.002	-0.225	-0.272	0.001
6	A	5	ILE	0	-0.020	-0.002	10.660	0.091	0.091	0.000	0.000	0.000	0.000
7	A	6	TYR	0	0.017	0.012	9.710	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.018	-0.014	15.087	0.010	0.010	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.867	0.926	18.601	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	9	VAL	0	-0.033	-0.018	20.895	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.884	0.947	23.346	0.030	0.030	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.061	0.021	26.142	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.870	-0.943	27.162	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.772	0.884	27.420	0.041	0.041	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.036	0.025	20.824	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.024	0.007	24.379	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.025	-0.011	26.839	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.005	0.001	21.262	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	18	ILE	0	-0.016	-0.004	21.031	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.035	0.016	23.063	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	20	PRO	0	0.043	0.007	26.091	0.001	0.001	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.815	0.868	26.441	0.065	0.065	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.003	0.020	22.586	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.834	-0.896	22.501	-0.095	-0.095	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.018	0.014	24.369	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.934	0.957	16.523	0.170	0.170	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.012	-0.012	19.703	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.808	-0.881	20.851	-0.140	-0.140	0.000	0.000	0.000	0.000
29	A	28	ILE	0	-0.023	-0.007	19.167	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	29	MET	0	-0.017	0.046	15.825	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.905	0.945	17.875	0.133	0.133	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.858	0.919	20.301	0.126	0.126	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.045	-0.022	17.863	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.099	0.076	15.838	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	34	THR	0	-0.057	-0.051	12.830	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	35	VAL	0	0.028	0.001	10.095	0.037	0.037	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.021	-0.014	12.238	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.020	-0.006	10.139	0.054	0.054	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.020	-0.039	13.435	0.013	0.013	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.802	-0.862	15.556	0.063	0.063	0.000	0.000	0.000	0.000
41	A	40	THR	0	0.044	-0.015	17.318	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.979	-0.963	20.239	0.056	0.056	0.000	0.000	0.000	0.000
43	A	42	ASN	0	-0.047	-0.042	17.942	0.004	0.004	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.035	-0.028	20.911	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	44	MET	0	-0.027	-0.003	16.045	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	45	VAL	0	0.008	0.009	16.243	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	46	ILE	0	0.007	0.001	10.188	0.024	0.024	0.000	0.000	0.000	0.000
48	A	47	VAL	0	0.014	0.016	12.596	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.765	-0.862	6.536	-1.470	-1.470	0.000	0.000	0.000	0.000
50	A	49	PRO	0	0.032	0.023	8.719	0.094	0.094	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.926	-0.974	8.697	-0.565	-0.565	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.014	-0.012	8.778	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.952	-0.987	7.502	-0.653	-0.653	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.008	0.008	9.381	0.057	0.057	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.052	-0.004	12.498	0.057	0.057	0.000	0.000	0.000	0.000
56	A	55	PRO	0	0.016	0.021	13.972	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.036	-0.012	15.239	0.001	0.001	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.043	0.019	16.632	0.005	0.005	0.000	0.000	0.000	0.000
59	A	58	ASN	0	0.011	0.004	16.981	0.032	0.032	0.000	0.000	0.000	0.000
60	A	59	LEU	0	0.014	0.010	12.274	0.010	0.010	0.000	0.000	0.000	0.000
61	A	60	MET	0	-0.031	-0.021	15.884	0.017	0.017	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.838	0.908	18.808	0.135	0.135	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.024	0.013	17.210	0.017	0.017	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.000	-0.001	17.356	0.016	0.016	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.774	-0.890	19.208	-0.067	-0.067	0.000	0.000	0.000	0.000
66	A	65	VAL	0	0.011	0.013	22.556	0.015	0.015	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.002	-0.001	19.215	0.014	0.014	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.827	0.902	22.501	0.090	0.090	0.000	0.000	0.000	0.000
69	A	68	ALA	0	0.016	0.007	24.142	0.012	0.012	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.019	-0.001	24.873	0.009	0.009	0.000	0.000	0.000	0.000
71	A	70	SER	0	0.011	0.004	24.540	0.011	0.011	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.029	-0.022	26.667	0.008	0.008	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.020	0.013	29.697	0.006	0.006	0.000	0.000	0.000	0.000
74	A	73	PHE	0	-0.062	-0.031	30.346	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	PRO	0	-0.011	0.002	30.702	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	PRO	0	0.064	0.015	27.556	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.864	-0.938	29.202	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.814	0.914	31.785	0.049	0.049	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.001	-0.001	27.420	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	79	PHE	0	0.019	-0.005	24.943	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.801	0.898	27.883	0.056	0.056	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.044	-0.021	25.726	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.037	-0.026	22.473	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.908	-0.943	25.438	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.898	-0.946	27.880	-0.101	-0.101	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.886	-0.945	29.200	-0.076	-0.076	0.000	0.000	0.000	0.000
87	A	86	GLN	0	-0.062	-0.016	29.367	0.011	0.011	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.029	-0.016	27.770	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	88	LEU	0	-0.002	-0.010	26.642	0.005	0.005	0.000	0.000	0.000	0.000
90	A	89	VAL	0	-0.028	-0.012	29.328	0.002	0.002	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.001	-0.013	29.744	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.017	-0.005	32.995	0.002	0.002	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.813	-0.898	33.626	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.010	-0.010	35.586	0.002	0.002	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.891	0.939	36.401	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	95	GLN	0	-0.035	-0.020	35.625	0.000	0.000	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.038	-0.009	39.153	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.070	-0.042	42.181	0.001	0.001	0.000	0.000	0.000	0.000
99	A	98	GLY	0	0.052	0.029	40.603	0.001	0.001	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.839	-0.917	38.680	0.007	0.007	0.000	0.000	0.000	0.000
101	A	100	SER	0	0.001	0.011	41.406	0.000	0.000	0.000	0.000	0.000	0.000
102	A	101	GLN	0	0.075	0.021	40.285	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	102	ASN	0	0.010	-0.013	44.268	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	103	HIS	0	0.030	0.025	46.397	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	LEU	0	0.045	0.040	39.878	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.954	0.965	44.205	0.004	0.004	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.882	0.949	46.129	0.003	0.003	0.000	0.000	0.000	0.000
108	A	107	ILE	0	0.025	0.016	43.128	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.856	0.918	39.540	0.014	0.014	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.008	0.011	44.512	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.802	0.888	47.745	0.012	0.012	0.000	0.000	0.000	0.000
112	A	111	ILE	0	0.040	0.015	41.890	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	112	ILE	0	-0.019	0.004	42.848	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.025	0.009	45.774	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.819	-0.898	49.355	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	115	GLY	0	0.040	0.021	49.987	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	GLY	0	0.009	0.006	46.678	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	117	ARG	1	0.814	0.883	47.063	0.017	0.017	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.004	0.013	47.698	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.851	0.903	39.685	0.033	0.033	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.871	0.943	43.328	0.026	0.026	0.000	0.000	0.000	0.000
122	A	121	THR	0	0.032	0.016	45.078	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	ILE	0	-0.010	-0.007	42.087	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.767	-0.836	39.207	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.902	-0.968	42.057	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	125	MET	0	-0.078	-0.035	44.981	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	THR	0	-0.036	-0.056	41.025	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	ASP	-1	-0.833	-0.875	38.836	-0.054	-0.054	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.007	-0.013	37.020	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	129	TYR	0	-0.040	-0.022	33.537	0.004	0.004	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.008	-0.006	35.783	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ASN	0	-0.060	-0.019	34.323	0.003	0.003	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.001	-0.012	36.474	0.001	0.001	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.109	0.074	34.749	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.937	-0.975	34.972	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	135	TYR	0	-0.034	-0.027	31.141	0.003	0.003	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.776	-0.851	31.065	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.056	-0.030	34.915	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.001	0.007	31.718	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	ILE	0	-0.007	-0.009	33.153	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	ILE	0	0.016	0.010	30.227	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.073	0.034	32.573	0.004	0.004	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.743	-0.836	32.555	-0.056	-0.056	0.000	0.000	0.000	0.000
144	A	143	TYR	0	0.040	0.004	32.588	0.004	0.004	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.827	-0.897	34.498	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.780	0.840	37.438	0.051	0.051	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.018	0.007	34.530	0.003	0.003	0.000	0.000	0.000	0.000
148	A	147	MET	0	-0.006	0.000	35.822	0.003	0.003	0.000	0.000	0.000	0.000
149	A	148	ALA	0	-0.011	0.001	38.002	0.003	0.003	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.001	-0.006	38.673	0.003	0.003	0.000	0.000	0.000	0.000
151	A	150	LYS	1	0.822	0.896	35.607	0.028	0.028	0.000	0.000	0.000	0.000
152	A	151	GLN	0	0.075	0.049	39.173	0.002	0.002	0.000	0.000	0.000	0.000
153	A	152	ALA	0	-0.006	-0.008	42.444	0.002	0.002	0.000	0.000	0.000	0.000
154	A	153	ILE	0	0.007	-0.009	39.614	0.002	0.002	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.788	-0.894	38.822	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	155	MET	0	-0.034	-0.012	42.955	0.002	0.002	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.068	-0.036	45.612	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.010	-0.005	43.115	0.001	0.001	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.822	-0.880	45.231	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	159	GLY	0	-0.029	-0.004	47.874	0.001	0.001	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.800	0.881	49.482	0.011	0.011	0.000	0.000	0.000	0.000
162	A	161	MET	0	0.044	0.022	51.693	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	162	HIS	0	0.098	0.053	49.295	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	SER	0	-0.008	0.009	52.661	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	164	THR	0	-0.034	-0.023	53.087	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	VAL	0	0.044	0.025	47.538	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	166	TYR	0	0.076	0.020	48.849	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.866	0.942	50.789	0.015	0.015	0.000	0.000	0.000	0.000
169	A	168	HIS	0	-0.017	-0.022	46.504	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	LEU	0	0.044	0.021	44.106	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.842	-0.928	47.495	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	171	ARG	1	0.866	0.940	49.996	0.018	0.018	0.000	0.000	0.000	0.000
173	A	172	ILE	0	0.060	0.033	44.133	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	MET	0	0.037	0.030	42.525	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.932	0.967	46.233	0.022	0.022	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.900	-0.929	46.488	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	176	ILE	0	0.034	0.019	41.836	0.000	0.000	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.886	0.948	44.820	0.031	0.031	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.887	0.951	46.321	0.025	0.025	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.748	0.821	42.329	0.034	0.034	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.822	-0.875	40.931	-0.046	-0.046	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.932	0.980	44.377	0.029	0.029	0.000	0.000	0.000	0.000
183	A	182	LEU	0	-0.047	-0.029	47.572	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	LYS	1	0.966	0.983	40.355	0.043	0.043	0.000	0.000	0.000	0.000
185	A	184	MET	0	-0.002	0.006	44.426	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	TRP	0	0.008	-0.031	45.739	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	ALA	0	-0.023	0.000	47.225	0.001	0.001	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.769	0.866	41.133	0.048	0.048	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.806	-0.856	44.684	-0.045	-0.045	0.000	0.000	0.000	0.000

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