FMO DATABASE

FMODB ID: QNNGY

Calculation Name: 5T58-N-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5T58

Chain ID: N

ChEMBL ID:

UniProt ID: Q6CLK3

Base Structure: X-ray

Registration Date: 2023-09-27

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	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1365052.881397
FMO2-HF: Nuclear repulsion	1285333.353773
FMO2-HF: Total energy	-79719.527624
FMO2-MP2: Total energy	-79953.786335

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(N:5:VAL)

Summations of interaction energy for fragment #1(N:5:VAL)

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.
-1.711	1.455	0.089	-1.634	-1.62	-0.001

Interaction energy analysis for fragmet #1(N:5:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / 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	N	7	LYS	1	0.836	0.900	3.296	-0.751	2.363	0.090	-1.629	-1.575	-0.001
4	N	8	LEU	0	0.042	0.026	4.934	0.342	0.394	-0.001	-0.005	-0.045	0.000
5	N	9	ASP	-1	-0.807	-0.884	8.736	-1.036	-1.036	0.000	0.000	0.000	0.000
6	N	10	ILE	0	0.048	0.026	10.876	0.080	0.080	0.000	0.000	0.000	0.000
7	N	11	THR	0	0.005	0.002	14.140	0.041	0.041	0.000	0.000	0.000	0.000
8	N	12	GLN	0	0.118	0.045	17.600	0.006	0.006	0.000	0.000	0.000	0.000
9	N	13	LYS	1	0.964	0.972	20.024	0.243	0.243	0.000	0.000	0.000	0.000
10	N	14	GLN	0	0.022	0.006	16.502	-0.019	-0.019	0.000	0.000	0.000	0.000
11	N	15	LEU	0	0.054	0.037	17.075	0.014	0.014	0.000	0.000	0.000	0.000
12	N	16	ARG	1	0.931	0.959	19.173	0.241	0.241	0.000	0.000	0.000	0.000
13	N	17	PHE	0	-0.078	-0.024	22.605	0.026	0.026	0.000	0.000	0.000	0.000
14	N	18	LEU	0	0.028	0.008	18.178	0.012	0.012	0.000	0.000	0.000	0.000
15	N	19	HIS	0	0.039	0.020	22.084	0.032	0.032	0.000	0.000	0.000	0.000
16	N	20	LYS	1	0.940	0.955	23.345	0.215	0.215	0.000	0.000	0.000	0.000
17	N	21	GLN	0	0.035	0.030	23.967	-0.013	-0.013	0.000	0.000	0.000	0.000
18	N	22	PHE	0	-0.033	-0.016	20.107	0.003	0.003	0.000	0.000	0.000	0.000
19	N	23	LYS	1	0.882	0.941	25.965	0.170	0.170	0.000	0.000	0.000	0.000
20	N	24	GLU	-1	-0.907	-0.931	28.744	-0.167	-0.167	0.000	0.000	0.000	0.000
21	N	25	ILE	0	0.004	0.005	27.022	0.010	0.010	0.000	0.000	0.000	0.000
22	N	26	ILE	0	-0.042	-0.032	26.688	0.011	0.011	0.000	0.000	0.000	0.000
23	N	27	ASP	-1	-0.896	-0.953	30.928	-0.124	-0.124	0.000	0.000	0.000	0.000
24	N	28	GLU	-1	-0.954	-0.987	33.649	-0.137	-0.137	0.000	0.000	0.000	0.000
25	N	29	LYS	1	0.917	0.959	33.419	0.118	0.118	0.000	0.000	0.000	0.000
26	N	30	VAL	0	-0.017	-0.006	33.822	0.009	0.009	0.000	0.000	0.000	0.000
27	N	31	ARG	1	0.961	0.996	36.454	0.111	0.111	0.000	0.000	0.000	0.000
28	N	32	THR	0	-0.130	-0.054	37.967	0.004	0.004	0.000	0.000	0.000	0.000
29	N	33	ALA	0	-0.098	-0.058	38.515	0.005	0.005	0.000	0.000	0.000	0.000
30	N	34	LEU	0	-0.006	0.000	38.877	0.005	0.005	0.000	0.000	0.000	0.000
31	N	35	PRO	0	-0.048	-0.025	42.193	-0.003	-0.003	0.000	0.000	0.000	0.000
32	N	36	GLU	-1	-0.836	-0.939	41.723	-0.090	-0.090	0.000	0.000	0.000	0.000
33	N	37	SER	0	-0.111	-0.046	43.612	-0.001	-0.001	0.000	0.000	0.000	0.000
34	N	38	SER	0	0.017	0.013	41.844	-0.003	-0.003	0.000	0.000	0.000	0.000
35	N	39	GLU	-1	-0.971	-0.985	42.239	-0.064	-0.064	0.000	0.000	0.000	0.000
36	N	40	ASP	-1	-0.830	-0.907	42.491	-0.059	-0.059	0.000	0.000	0.000	0.000
37	N	41	ASP	-1	-0.956	-0.971	42.603	-0.045	-0.045	0.000	0.000	0.000	0.000
38	N	42	GLN	0	-0.053	-0.039	40.357	-0.004	-0.004	0.000	0.000	0.000	0.000
39	N	43	VAL	0	-0.025	-0.014	39.696	-0.001	-0.001	0.000	0.000	0.000	0.000
40	N	44	SER	0	0.013	0.007	38.858	-0.001	-0.001	0.000	0.000	0.000	0.000
41	N	45	GLN	0	0.029	-0.005	37.159	-0.005	-0.005	0.000	0.000	0.000	0.000
42	N	46	GLU	-1	-0.908	-0.957	33.925	-0.079	-0.079	0.000	0.000	0.000	0.000
43	N	47	ILE	0	0.012	0.021	33.277	-0.005	-0.005	0.000	0.000	0.000	0.000
44	N	48	GLN	0	-0.001	-0.007	32.198	-0.007	-0.007	0.000	0.000	0.000	0.000
45	N	49	LEU	0	0.006	0.005	31.189	-0.009	-0.009	0.000	0.000	0.000	0.000
46	N	50	GLN	0	-0.034	-0.009	29.396	-0.010	-0.010	0.000	0.000	0.000	0.000
47	N	51	LEU	0	-0.035	-0.029	27.851	-0.011	-0.011	0.000	0.000	0.000	0.000
48	N	52	ASP	-1	-0.868	-0.929	26.454	-0.155	-0.155	0.000	0.000	0.000	0.000
49	N	53	GLN	0	0.009	-0.028	25.172	-0.018	-0.018	0.000	0.000	0.000	0.000
50	N	54	PHE	0	0.013	0.033	23.119	-0.013	-0.013	0.000	0.000	0.000	0.000
51	N	55	LEU	0	-0.023	-0.023	21.991	-0.025	-0.025	0.000	0.000	0.000	0.000
52	N	56	MET	0	-0.097	-0.032	20.568	-0.026	-0.026	0.000	0.000	0.000	0.000
53	N	57	ASP	-1	-0.827	-0.904	19.228	-0.172	-0.172	0.000	0.000	0.000	0.000
54	N	58	VAL	0	-0.045	-0.026	17.502	-0.038	-0.038	0.000	0.000	0.000	0.000
55	N	59	LEU	0	-0.044	-0.037	16.048	-0.061	-0.061	0.000	0.000	0.000	0.000
56	N	60	GLU	-1	-1.009	-1.003	14.969	-0.262	-0.262	0.000	0.000	0.000	0.000
57	N	61	MET	0	0.018	0.005	13.475	-0.038	-0.038	0.000	0.000	0.000	0.000
58	N	62	ALA	0	-0.020	0.001	11.619	-0.093	-0.093	0.000	0.000	0.000	0.000
59	N	63	GLY	0	-0.098	-0.052	10.396	-0.173	-0.173	0.000	0.000	0.000	0.000
60	N	64	GLU	-1	-0.985	-0.978	9.102	-0.357	-0.357	0.000	0.000	0.000	0.000
61	N	65	SER	0	-0.043	-0.014	5.583	0.046	0.046	0.000	0.000	0.000	0.000
62	N	66	MET	0	-0.056	-0.029	6.529	-0.276	-0.276	0.000	0.000	0.000	0.000
63	N	67	ASN	0	-0.124	-0.064	7.864	0.243	0.243	0.000	0.000	0.000	0.000
64	N	68	VAL	0	0.005	-0.017	9.622	0.010	0.010	0.000	0.000	0.000	0.000
65	N	69	VAL	0	-0.060	-0.030	12.020	-0.004	-0.004	0.000	0.000	0.000	0.000
66	N	70	ASP	-1	-0.939	-0.975	14.327	-0.261	-0.261	0.000	0.000	0.000	0.000
67	N	71	ALA	0	0.036	0.030	16.914	0.043	0.043	0.000	0.000	0.000	0.000
68	N	72	GLY	0	0.006	-0.008	14.568	-0.041	-0.041	0.000	0.000	0.000	0.000
69	N	73	LYS	1	0.938	0.966	6.166	0.837	0.837	0.000	0.000	0.000	0.000
70	N	74	GLY	0	0.070	0.038	10.941	-0.009	-0.009	0.000	0.000	0.000	0.000
71	N	75	THR	0	-0.034	-0.014	12.373	0.059	0.059	0.000	0.000	0.000	0.000
72	N	76	THR	0	-0.001	-0.012	15.658	-0.015	-0.015	0.000	0.000	0.000	0.000
73	N	77	VAL	0	0.055	0.033	14.893	0.021	0.021	0.000	0.000	0.000	0.000
74	N	78	LYS	1	1.034	1.001	16.114	0.258	0.258	0.000	0.000	0.000	0.000
75	N	79	SER	0	-0.001	0.006	19.987	0.016	0.016	0.000	0.000	0.000	0.000
76	N	80	VAL	0	-0.046	-0.020	20.263	0.014	0.014	0.000	0.000	0.000	0.000
77	N	81	ILE	0	-0.001	0.003	19.752	0.007	0.007	0.000	0.000	0.000	0.000
78	N	82	GLN	0	0.037	0.004	22.811	0.014	0.014	0.000	0.000	0.000	0.000
79	N	83	GLU	-1	-0.974	-0.976	25.361	-0.155	-0.155	0.000	0.000	0.000	0.000
80	N	84	VAL	0	0.007	-0.004	25.002	0.006	0.006	0.000	0.000	0.000	0.000
81	N	85	GLN	0	0.027	0.021	26.774	0.000	0.000	0.000	0.000	0.000	0.000
82	N	86	LYS	1	0.902	0.945	28.607	0.105	0.105	0.000	0.000	0.000	0.000
83	N	87	GLU	-1	-0.998	-0.981	30.239	-0.151	-0.151	0.000	0.000	0.000	0.000
84	N	88	TYR	0	-0.035	0.002	28.652	0.003	0.003	0.000	0.000	0.000	0.000
85	N	89	THR	0	0.021	-0.024	33.644	0.007	0.007	0.000	0.000	0.000	0.000
86	N	90	GLU	-1	-0.951	-0.967	32.840	-0.088	-0.088	0.000	0.000	0.000	0.000
87	N	91	PRO	0	-0.039	-0.019	36.316	0.001	0.001	0.000	0.000	0.000	0.000
88	N	92	PHE	0	-0.020	-0.021	34.676	0.004	0.004	0.000	0.000	0.000	0.000
89	N	93	ASP	-1	-0.808	-0.906	40.287	-0.049	-0.049	0.000	0.000	0.000	0.000
90	N	94	VAL	0	-0.008	-0.008	43.791	0.003	0.003	0.000	0.000	0.000	0.000
91	N	95	GLU	-1	-0.945	-0.959	45.769	-0.041	-0.041	0.000	0.000	0.000	0.000
92	N	96	LEU	0	0.024	0.004	45.920	0.004	0.004	0.000	0.000	0.000	0.000
93	N	97	ASN	0	0.003	0.004	42.347	0.005	0.005	0.000	0.000	0.000	0.000
94	N	98	GLU	-1	-0.894	-0.949	45.898	-0.027	-0.027	0.000	0.000	0.000	0.000
95	N	99	LYS	1	0.888	0.935	49.190	0.039	0.039	0.000	0.000	0.000	0.000
96	N	100	VAL	0	0.010	0.014	45.273	0.002	0.002	0.000	0.000	0.000	0.000
97	N	101	ARG	1	0.959	0.974	46.699	0.028	0.028	0.000	0.000	0.000	0.000
98	N	102	LYS	1	0.897	0.953	49.483	0.030	0.030	0.000	0.000	0.000	0.000
99	N	103	LEU	0	0.052	0.013	51.926	0.002	0.002	0.000	0.000	0.000	0.000
100	N	104	TYR	0	-0.044	0.007	47.436	0.001	0.001	0.000	0.000	0.000	0.000
101	N	105	GLN	0	-0.036	-0.026	51.191	0.001	0.001	0.000	0.000	0.000	0.000
102	N	106	GLU	-1	-0.924	-0.954	53.470	-0.019	-0.019	0.000	0.000	0.000	0.000
103	N	107	TRP	0	-0.015	-0.001	51.088	0.002	0.002	0.000	0.000	0.000	0.000
104	N	108	GLU	-1	-0.916	-0.940	50.734	-0.012	-0.012	0.000	0.000	0.000	0.000
105	N	109	ASP	-1	-0.880	-0.944	55.027	-0.012	-0.012	0.000	0.000	0.000	0.000
106	N	110	GLU	-1	-0.932	-0.979	58.463	-0.012	-0.012	0.000	0.000	0.000	0.000
107	N	111	THR	0	-0.043	-0.037	56.033	0.001	0.001	0.000	0.000	0.000	0.000
108	N	112	VAL	0	-0.003	-0.010	57.635	0.002	0.002	0.000	0.000	0.000	0.000
109	N	113	LYS	1	0.904	0.954	60.096	0.011	0.011	0.000	0.000	0.000	0.000
110	N	114	VAL	0	0.053	0.015	61.138	0.001	0.001	0.000	0.000	0.000	0.000
111	N	115	SER	0	-0.079	-0.030	60.338	0.001	0.001	0.000	0.000	0.000	0.000
112	N	116	LYS	1	0.917	0.946	62.945	0.008	0.008	0.000	0.000	0.000	0.000
113	N	117	LEU	0	0.026	0.019	65.608	0.000	0.000	0.000	0.000	0.000	0.000
114	N	118	ARG	1	0.938	0.964	62.789	0.007	0.007	0.000	0.000	0.000	0.000
115	N	119	ARG	1	0.909	0.969	61.863	0.002	0.002	0.000	0.000	0.000	0.000
116	N	120	GLU	-1	-0.921	-0.958	68.447	-0.004	-0.004	0.000	0.000	0.000	0.000
117	N	121	ALA	0	0.005	0.011	70.602	0.000	0.000	0.000	0.000	0.000	0.000
118	N	122	PRO	0	-0.011	-0.009	70.953	0.000	0.000	0.000	0.000	0.000	0.000
119	N	123	GLN	0	0.056	0.004	70.604	0.000	0.000	0.000	0.000	0.000	0.000
120	N	124	VAL	0	0.025	0.016	74.121	0.000	0.000	0.000	0.000	0.000	0.000
121	N	125	ALA	0	0.032	0.052	76.416	0.000	0.000	0.000	0.000	0.000	0.000
122	N	126	VAL	0	-0.026	-0.014	76.682	0.000	0.000	0.000	0.000	0.000	0.000
123	N	127	SER	0	-0.108	-0.062	78.076	0.000	0.000	0.000	0.000	0.000	0.000
124	N	128	GLU	-1	-0.897	-0.968	79.976	-0.002	-0.002	0.000	0.000	0.000	0.000
125	N	129	TYR	0	-0.004	0.004	82.368	0.000	0.000	0.000	0.000	0.000	0.000
126	N	130	THR	0	-0.032	-0.027	81.784	0.000	0.000	0.000	0.000	0.000	0.000
127	N	131	LYS	1	0.885	0.951	82.130	0.001	0.001	0.000	0.000	0.000	0.000
128	N	132	GLN	0	0.027	0.032	85.735	0.000	0.000	0.000	0.000	0.000	0.000
129	N	133	GLU	-1	-0.963	-0.991	87.240	-0.001	-0.001	0.000	0.000	0.000	0.000
130	N	134	ASN	0	-0.019	-0.003	87.976	0.000	0.000	0.000	0.000	0.000	0.000
131	N	135	GLN	0	0.004	-0.008	89.912	0.000	0.000	0.000	0.000	0.000	0.000
132	N	136	LEU	0	0.042	0.028	92.255	0.000	0.000	0.000	0.000	0.000	0.000
133	N	137	LEU	0	-0.028	-0.018	91.466	0.000	0.000	0.000	0.000	0.000	0.000
134	N	138	GLU	-1	-0.904	-0.930	95.063	0.000	0.000	0.000	0.000	0.000	0.000
135	N	139	GLU	-1	-0.905	-0.887	97.510	0.000	0.000	0.000	0.000	0.000	0.000
136	N	140	ILE	0	-0.059	-0.044	95.916	0.000	0.000	0.000	0.000	0.000	0.000
137	N	141	ASP	-1	-0.855	-0.944	95.024	0.002	0.002	0.000	0.000	0.000	0.000
138	N	142	SER	0	-0.097	-0.112	98.475	0.000	0.000	0.000	0.000	0.000	0.000
139	N	143	LEU	0	-0.077	-0.051	101.610	0.000	0.000	0.000	0.000	0.000	0.000
140	N	144	ILE	0	-0.013	-0.009	98.105	0.000	0.000	0.000	0.000	0.000	0.000
141	N	145	ALA	0	0.003	0.016	100.919	0.000	0.000	0.000	0.000	0.000	0.000
142	N	146	LYS	1	0.902	0.951	102.514	-0.001	-0.001	0.000	0.000	0.000	0.000
143	N	147	MET	0	-0.143	-0.067	103.740	0.000	0.000	0.000	0.000	0.000	0.000
144	N	148	ASP	-1	-0.898	-0.920	103.993	0.003	0.003	0.000	0.000	0.000	0.000
145	N	149	SER	0	-0.054	-0.034	107.130	0.000	0.000	0.000	0.000	0.000	0.000
146	N	150	SER	0	-0.052	-0.025	110.712	0.000	0.000	0.000	0.000	0.000	0.000
147	N	167	LYS	1	1.019	0.991	143.823	-0.001	-0.001	0.000	0.000	0.000	0.000
148	N	168	THR	0	0.051	0.011	140.484	0.000	0.000	0.000	0.000	0.000	0.000
149	N	169	GLN	0	0.045	0.021	141.095	0.000	0.000	0.000	0.000	0.000	0.000
150	N	170	GLU	-1	-0.927	-0.936	144.983	0.001	0.001	0.000	0.000	0.000	0.000
151	N	171	TYR	0	0.034	0.014	145.607	0.000	0.000	0.000	0.000	0.000	0.000
152	N	172	TRP	0	0.003	0.004	139.053	0.000	0.000	0.000	0.000	0.000	0.000
153	N	173	ASN	0	-0.001	-0.030	146.418	0.000	0.000	0.000	0.000	0.000	0.000
154	N	174	GLN	0	0.007	0.021	149.609	0.000	0.000	0.000	0.000	0.000	0.000
155	N	175	VAL	0	0.018	0.001	146.804	0.000	0.000	0.000	0.000	0.000	0.000
156	N	176	ALA	0	-0.013	0.007	149.102	0.000	0.000	0.000	0.000	0.000	0.000
157	N	177	ASN	0	0.003	-0.011	150.734	0.000	0.000	0.000	0.000	0.000	0.000
158	N	178	GLN	0	0.010	0.028	151.795	0.000	0.000	0.000	0.000	0.000	0.000
159	N	179	TYR	0	0.021	0.016	151.093	0.000	0.000	0.000	0.000	0.000	0.000
160	N	180	GLY	0	0.027	0.002	153.433	0.000	0.000	0.000	0.000	0.000	0.000
161	N	181	SER	0	-0.013	-0.023	156.046	0.000	0.000	0.000	0.000	0.000	0.000
162	N	182	ILE	0	-0.006	-0.003	154.164	0.000	0.000	0.000	0.000	0.000	0.000
163	N	183	LEU	0	-0.033	-0.013	154.384	0.000	0.000	0.000	0.000	0.000	0.000
164	N	184	THR	0	-0.007	-0.006	158.449	0.000	0.000	0.000	0.000	0.000	0.000
165	N	185	SER	0	-0.013	-0.009	160.991	0.000	0.000	0.000	0.000	0.000	0.000
166	N	186	LEU	0	-0.043	-0.001	158.611	0.000	0.000	0.000	0.000	0.000	0.000
167	N	187	LYS	1	0.984	0.980	161.969	-0.002	-0.002	0.000	0.000	0.000	0.000
168	N	188	GLU	-1	-0.898	-0.945	164.281	0.002	0.002	0.000	0.000	0.000	0.000
169	N	189	ILE	0	-0.033	-0.023	163.947	0.000	0.000	0.000	0.000	0.000	0.000
170	N	190	ASN	0	-0.058	-0.041	163.494	0.000	0.000	0.000	0.000	0.000	0.000
171	N	191	ASP	-1	-0.860	-0.931	166.950	0.002	0.002	0.000	0.000	0.000	0.000
172	N	192	LYS	1	0.855	0.920	169.822	-0.002	-0.002	0.000	0.000	0.000	0.000
173	N	193	ILE	0	0.016	0.023	168.422	0.000	0.000	0.000	0.000	0.000	0.000
174	N	194	PRO	0	-0.003	0.006	170.833	0.000	0.000	0.000	0.000	0.000	0.000
175	N	195	THR	0	0.030	0.005	173.737	0.000	0.000	0.000	0.000	0.000	0.000
176	N	196	HIS	0	0.003	-0.006	174.340	0.000	0.000	0.000	0.000	0.000	0.000
177	N	197	GLU	-1	-0.801	-0.889	173.559	0.002	0.002	0.000	0.000	0.000	0.000
178	N	198	SER	0	-0.072	-0.033	176.655	0.000	0.000	0.000	0.000	0.000	0.000
179	N	199	LYS	1	0.901	0.929	179.537	-0.002	-0.002	0.000	0.000	0.000	0.000
180	N	200	GLN	0	0.053	0.032	175.562	0.000	0.000	0.000	0.000	0.000	0.000
181	N	201	LYS	1	0.939	0.984	180.460	-0.002	-0.002	0.000	0.000	0.000	0.000
182	N	202	ARG	1	0.882	0.931	182.488	-0.002	-0.002	0.000	0.000	0.000	0.000
183	N	203	LEU	0	0.072	0.039	181.076	0.000	0.000	0.000	0.000	0.000	0.000
184	N	204	ARG	1	0.978	0.992	180.291	-0.002	-0.002	0.000	0.000	0.000	0.000
185	N	205	LEU	0	-0.043	-0.024	185.188	0.000	0.000	0.000	0.000	0.000	0.000
186	N	206	LEU	0	-0.006	-0.011	187.882	0.000	0.000	0.000	0.000	0.000	0.000
187	N	207	LEU	0	-0.007	-0.004	185.296	0.000	0.000	0.000	0.000	0.000	0.000
188	N	208	ASP	-1	-0.931	-0.963	189.138	0.001	0.001	0.000	0.000	0.000	0.000
189	N	209	LEU	0	-0.071	-0.034	190.758	0.000	0.000	0.000	0.000	0.000	0.000
190	N	210	ILE	0	-0.051	-0.029	192.340	0.000	0.000	0.000	0.000	0.000	0.000
191	N	211	GLU	-1	-0.881	-0.928	192.425	0.001	0.001	0.000	0.000	0.000	0.000
192	N	212	LYS	1	0.893	0.959	195.250	-0.001	-0.001	0.000	0.000	0.000	0.000
193	N	213	GLU	-1	-0.914	-0.962	197.357	0.001	0.001	0.000	0.000	0.000	0.000
194	N	214	VAL	0	-0.133	-0.049	196.159	0.000	0.000	0.000	0.000	0.000	0.000
195	N	215	ALA	0	0.040	0.018	198.407	0.000	0.000	0.000	0.000	0.000	0.000
196	N	216	THR	0	-0.062	-0.031	202.016	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(N:5:VAL)