FMO DATABASE

FMODB ID: 16JMZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2016578.964964
FMO2-HF: Nuclear repulsion	1940416.64616
FMO2-HF: Total energy	-76162.318804
FMO2-MP2: Total energy	-76381.287515

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.
0.038000000000001	2.25	0.027	-0.938	-1.302	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 : 0.026 / 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	0.955	0.982	3.287	0.238	1.989	0.020	-0.754	-1.017	0.003
4	A	3	PRO	0	0.020	0.011	6.121	0.294	0.294	0.000	0.000	0.000	0.000
5	A	4	ARG	1	0.862	0.915	3.072	0.758	1.219	0.007	-0.184	-0.285	0.000
6	A	5	ILE	0	-0.005	0.006	10.631	0.075	0.075	0.000	0.000	0.000	0.000
7	A	6	TYR	0	-0.001	-0.003	10.264	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.005	-0.003	15.397	0.003	0.003	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.910	0.960	18.859	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	9	VAL	0	-0.036	-0.021	21.224	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.847	0.930	23.569	0.007	0.007	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.081	0.036	26.291	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.875	-0.940	27.288	0.005	0.005	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.795	0.886	27.681	0.018	0.018	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.047	0.033	21.352	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.023	0.006	24.761	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.041	-0.015	27.246	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.004	0.002	21.650	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	18	ILE	0	-0.022	0.003	21.546	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.050	0.022	23.520	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	20	PRO	0	0.014	-0.004	26.347	0.000	0.000	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.875	0.932	26.566	0.044	0.044	0.000	0.000	0.000	0.000
23	A	22	GLY	0	-0.011	-0.004	23.061	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.864	-0.946	23.156	-0.065	-0.065	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.036	0.026	24.290	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.964	0.985	17.065	0.101	0.101	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.017	-0.010	20.110	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.839	-0.910	21.105	-0.113	-0.113	0.000	0.000	0.000	0.000
29	A	28	ILE	0	-0.030	-0.015	19.480	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	29	MET	0	-0.038	0.017	16.135	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.906	0.946	18.110	0.102	0.102	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.916	0.959	20.480	0.092	0.092	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.051	-0.021	18.126	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.076	0.062	16.175	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	34	THR	0	-0.042	-0.040	13.172	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	35	VAL	0	0.011	-0.002	10.712	0.032	0.032	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.011	-0.022	12.630	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.035	-0.020	10.863	0.038	0.038	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.017	-0.028	14.000	0.013	0.013	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.826	-0.893	15.837	0.114	0.114	0.000	0.000	0.000	0.000
41	A	40	THR	0	0.031	-0.044	17.542	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.989	-0.966	20.595	0.082	0.082	0.000	0.000	0.000	0.000
43	A	42	ASN	0	0.003	0.016	17.627	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.078	-0.051	21.010	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	44	MET	0	-0.019	-0.003	16.324	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	45	VAL	0	-0.009	0.000	16.617	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	46	ILE	0	0.005	0.006	10.191	0.015	0.015	0.000	0.000	0.000	0.000
48	A	47	VAL	0	0.003	0.004	13.319	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.854	-0.932	6.997	-0.737	-0.737	0.000	0.000	0.000	0.000
50	A	49	PRO	0	0.005	0.015	8.452	0.067	0.067	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.928	-0.972	8.918	-0.425	-0.425	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.019	-0.017	9.047	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.964	-0.996	7.736	-0.586	-0.586	0.000	0.000	0.000	0.000
54	A	53	GLY	0	-0.002	0.004	9.353	0.044	0.044	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.047	0.005	12.358	0.052	0.052	0.000	0.000	0.000	0.000
56	A	55	PRO	0	0.002	0.007	13.831	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.064	0.002	15.317	0.000	0.000	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.043	0.020	16.654	0.009	0.009	0.000	0.000	0.000	0.000
59	A	58	ASN	0	0.006	0.001	16.927	0.027	0.027	0.000	0.000	0.000	0.000
60	A	59	LEU	0	0.018	0.016	12.453	0.009	0.009	0.000	0.000	0.000	0.000
61	A	60	MET	0	-0.036	-0.034	15.964	0.018	0.018	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.935	0.985	18.796	0.109	0.109	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.032	0.028	17.460	0.015	0.015	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.016	-0.014	17.639	0.015	0.015	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.909	-0.963	19.464	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	65	VAL	0	-0.010	0.002	22.721	0.013	0.013	0.000	0.000	0.000	0.000
67	A	66	VAL	0	0.005	0.000	19.419	0.011	0.011	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.980	0.994	22.675	0.039	0.039	0.000	0.000	0.000	0.000
69	A	68	ALA	0	0.014	0.000	24.318	0.009	0.009	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.013	0.006	24.977	0.006	0.006	0.000	0.000	0.000	0.000
71	A	70	SER	0	0.004	0.005	24.890	0.008	0.008	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.031	-0.028	26.997	0.005	0.005	0.000	0.000	0.000	0.000
73	A	72	GLY	0	-0.003	0.011	29.929	0.003	0.003	0.000	0.000	0.000	0.000
74	A	73	PHE	0	-0.066	-0.031	30.556	0.000	0.000	0.000	0.000	0.000	0.000
75	A	74	PRO	0	-0.036	-0.011	30.680	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	PRO	0	0.103	0.025	28.050	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.879	-0.940	29.462	-0.050	-0.050	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.887	0.949	31.867	0.032	0.032	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.018	0.010	27.511	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	79	PHE	0	0.020	-0.001	25.005	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.905	0.962	27.897	0.040	0.040	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.051	-0.027	26.033	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.059	-0.037	22.407	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.953	-0.976	25.560	-0.068	-0.068	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.944	-0.975	28.085	-0.078	-0.078	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.897	-0.955	28.959	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	86	GLN	0	-0.030	0.009	29.424	0.010	0.010	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.036	-0.021	28.343	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.013	-0.007	26.748	0.004	0.004	0.000	0.000	0.000	0.000
90	A	89	VAL	0	-0.020	-0.007	29.534	0.002	0.002	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.006	-0.016	29.913	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.023	-0.011	32.875	0.002	0.002	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.794	-0.901	33.606	0.006	0.006	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.007	-0.022	35.735	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.964	0.997	35.810	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	95	GLN	0	-0.043	-0.013	35.169	0.001	0.001	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.033	-0.002	39.180	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.073	-0.049	42.319	0.001	0.001	0.000	0.000	0.000	0.000
99	A	98	GLY	0	0.036	0.023	40.946	0.001	0.001	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.898	-0.958	39.559	0.019	0.019	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.037	-0.012	41.898	0.000	0.000	0.000	0.000	0.000	0.000
102	A	101	GLN	0	0.090	0.029	41.528	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	ASN	0	-0.003	-0.015	44.754	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	103	HIS	0	0.046	0.036	46.635	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	LEU	0	0.055	0.051	40.224	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.940	0.952	44.376	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.905	0.943	46.213	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	107	ILE	0	0.028	0.020	43.010	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.886	0.954	40.382	0.000	0.000	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.009	0.014	44.796	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.878	0.944	48.197	0.004	0.004	0.000	0.000	0.000	0.000
112	A	111	ILE	0	0.042	0.028	42.222	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	112	ILE	0	-0.024	0.006	43.288	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.016	0.002	45.968	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.912	-0.963	49.532	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	115	GLY	0	0.033	0.009	50.579	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	GLY	0	-0.027	-0.035	46.929	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	117	ARG	1	0.959	0.981	47.220	0.010	0.010	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.005	0.016	47.930	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.888	0.950	40.803	0.019	0.019	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.897	0.954	44.114	0.016	0.016	0.000	0.000	0.000	0.000
122	A	121	THR	0	0.030	0.028	45.752	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	ILE	0	-0.004	-0.008	42.629	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.835	-0.900	40.020	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.927	-0.964	42.600	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	125	MET	0	-0.097	-0.038	45.230	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	THR	0	-0.052	-0.053	41.065	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	ASP	-1	-0.922	-0.948	39.875	-0.038	-0.038	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.030	-0.011	37.249	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	129	TYR	0	-0.071	-0.024	33.855	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.016	-0.014	36.198	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ASN	0	-0.048	-0.028	34.674	0.002	0.002	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.016	-0.014	36.535	0.001	0.001	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.081	0.050	35.407	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.974	-0.997	35.208	0.009	0.009	0.000	0.000	0.000	0.000
136	A	135	TYR	0	0.008	-0.015	31.621	0.001	0.001	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.818	-0.887	30.889	0.000	0.000	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.032	-0.022	35.188	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.008	0.012	31.896	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	ILE	0	-0.005	-0.014	33.472	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	ILE	0	0.023	0.015	30.660	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.048	0.017	32.830	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.785	-0.869	32.954	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	143	TYR	0	0.027	-0.010	32.725	0.004	0.004	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.875	-0.954	34.455	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.815	0.891	38.000	0.038	0.038	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.011	0.007	34.774	0.003	0.003	0.000	0.000	0.000	0.000
148	A	147	MET	0	-0.019	-0.011	35.714	0.003	0.003	0.000	0.000	0.000	0.000
149	A	148	ALA	0	-0.014	0.001	38.035	0.003	0.003	0.000	0.000	0.000	0.000
150	A	149	ALA	0	0.014	-0.001	39.041	0.002	0.002	0.000	0.000	0.000	0.000
151	A	150	LYS	1	0.910	0.964	34.800	0.015	0.015	0.000	0.000	0.000	0.000
152	A	151	GLN	0	0.087	0.057	39.437	0.001	0.001	0.000	0.000	0.000	0.000
153	A	152	ALA	0	-0.017	-0.014	42.591	0.002	0.002	0.000	0.000	0.000	0.000
154	A	153	ILE	0	-0.022	-0.023	40.188	0.002	0.002	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.879	-0.952	39.654	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	155	MET	0	-0.019	-0.010	43.145	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.084	-0.043	45.929	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.043	-0.017	43.523	0.001	0.001	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.923	-0.957	45.617	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	159	GLY	0	-0.043	-0.014	48.043	0.001	0.001	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.918	0.977	50.282	0.004	0.004	0.000	0.000	0.000	0.000
162	A	161	MET	0	0.003	-0.010	52.119	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	HIS	0	0.047	0.003	49.762	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	SER	0	0.010	0.008	52.575	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	164	THR	0	-0.040	-0.018	52.618	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	VAL	0	0.050	0.029	47.756	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	166	TYR	0	0.065	0.021	48.931	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.975	0.987	51.244	0.009	0.009	0.000	0.000	0.000	0.000
169	A	168	HIS	0	-0.037	-0.020	46.666	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	LEU	0	0.043	0.014	44.303	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.943	-0.966	47.889	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	171	ARG	1	0.854	0.922	50.319	0.011	0.011	0.000	0.000	0.000	0.000
173	A	172	ILE	0	0.064	0.037	44.411	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	173	MET	0	0.027	0.022	42.939	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.921	0.968	46.498	0.016	0.016	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.947	-0.975	46.613	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	176	ILE	0	0.029	0.010	41.821	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	177	LYS	1	1.016	1.009	44.651	0.025	0.025	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.882	0.956	46.129	0.019	0.019	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.899	0.950	43.027	0.025	0.025	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.800	-0.880	40.795	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.948	0.983	44.494	0.022	0.022	0.000	0.000	0.000	0.000
183	A	182	LEU	0	-0.067	-0.040	47.600	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	LYS	1	0.971	0.990	40.754	0.033	0.033	0.000	0.000	0.000	0.000
185	A	184	MET	0	-0.008	-0.004	43.666	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	TRP	0	0.016	-0.014	45.821	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	ALA	0	-0.035	-0.017	47.518	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.894	0.968	41.801	0.038	0.038	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.954	-0.964	45.070	-0.036	-0.036	0.000	0.000	0.000	0.000

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