FMO DATABASE

FMODB ID: N1Q8Q

Calculation Name: 2NTZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NTZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q38420

Base Structure: X-ray

Registration Date: 2023-06-20

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	-1665549.14974
FMO2-HF: Nuclear repulsion	1589524.406171
FMO2-HF: Total energy	-76024.743569
FMO2-MP2: Total energy	-76245.638515

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:144:GLN)

Summations of interaction energy for fragment #1(A:144:GLN)

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.
-2.418	0.609	-0.023	-1.727	-1.277	0.005

Interaction energy analysis for fragmet #1(A:144:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.017

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	146	ALA	0	-0.030	-0.024	3.869	-1.621	1.406	-0.023	-1.727	-1.277	0.005
4	A	147	LEU	0	-0.018	0.015	6.754	0.346	0.346	0.000	0.000	0.000	0.000
5	A	148	GLN	0	0.064	0.022	10.317	-0.093	-0.093	0.000	0.000	0.000	0.000
6	A	149	HIS	0	-0.026	-0.010	13.369	0.068	0.068	0.000	0.000	0.000	0.000
7	A	150	SER	0	0.128	0.096	15.779	0.001	0.001	0.000	0.000	0.000	0.000
8	A	151	ILE	0	-0.056	-0.062	17.488	0.015	0.015	0.000	0.000	0.000	0.000
9	A	152	ARG	1	0.820	0.873	18.593	0.139	0.139	0.000	0.000	0.000	0.000
10	A	153	GLU	-1	-0.888	-0.932	11.158	-0.293	-0.293	0.000	0.000	0.000	0.000
11	A	154	ILE	0	-0.044	-0.028	15.361	0.022	0.022	0.000	0.000	0.000	0.000
12	A	155	GLY	0	0.015	-0.003	16.278	0.022	0.022	0.000	0.000	0.000	0.000
13	A	156	LEU	0	0.115	0.069	12.550	0.031	0.031	0.000	0.000	0.000	0.000
14	A	157	ARG	1	0.859	0.912	11.672	-0.427	-0.427	0.000	0.000	0.000	0.000
15	A	158	LEU	0	-0.009	-0.006	14.307	0.023	0.023	0.000	0.000	0.000	0.000
16	A	159	MET	0	-0.028	-0.023	17.678	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	160	ARG	1	0.954	0.983	9.552	-0.115	-0.115	0.000	0.000	0.000	0.000
18	A	161	MET	0	-0.029	-0.029	15.726	0.017	0.017	0.000	0.000	0.000	0.000
19	A	162	LYS	1	0.882	0.929	18.210	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	163	ASN	0	-0.050	-0.023	19.644	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	164	ASP	-1	-0.945	-0.953	18.037	0.107	0.107	0.000	0.000	0.000	0.000
22	A	165	GLY	0	-0.010	0.002	21.542	0.007	0.007	0.000	0.000	0.000	0.000
23	A	166	MET	0	-0.038	-0.006	18.917	0.028	0.028	0.000	0.000	0.000	0.000
24	A	167	SER	0	0.025	0.015	24.246	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	168	GLN	0	0.094	0.046	24.349	0.005	0.005	0.000	0.000	0.000	0.000
26	A	169	LYS	1	0.884	0.950	25.183	-0.099	-0.099	0.000	0.000	0.000	0.000
27	A	170	ASP	-1	-0.799	-0.910	24.627	0.143	0.143	0.000	0.000	0.000	0.000
28	A	171	ILE	0	0.029	0.024	19.950	0.024	0.024	0.000	0.000	0.000	0.000
29	A	172	ALA	0	-0.128	-0.075	21.800	0.021	0.021	0.000	0.000	0.000	0.000
30	A	173	ALA	0	-0.015	0.001	23.678	0.006	0.006	0.000	0.000	0.000	0.000
31	A	174	LYS	1	0.912	0.956	17.958	-0.253	-0.253	0.000	0.000	0.000	0.000
32	A	175	GLU	-1	-0.786	-0.900	15.590	0.498	0.498	0.000	0.000	0.000	0.000
33	A	176	GLY	0	-0.018	0.024	18.735	0.021	0.021	0.000	0.000	0.000	0.000
34	A	177	LEU	0	-0.070	-0.042	19.057	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	178	SER	0	0.062	0.014	23.149	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	179	GLN	0	0.094	0.025	26.604	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	180	ALA	0	0.028	0.029	27.788	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	181	LYS	1	1.022	1.018	21.455	-0.174	-0.174	0.000	0.000	0.000	0.000
39	A	182	VAL	0	0.037	0.020	22.401	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	183	THR	0	-0.006	-0.015	24.011	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	184	ARG	1	0.945	0.966	26.003	-0.079	-0.079	0.000	0.000	0.000	0.000
42	A	185	ALA	0	-0.001	0.008	20.813	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	186	LEU	0	0.006	-0.008	21.062	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	187	GLN	0	-0.026	-0.003	22.971	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	188	ALA	0	0.025	0.017	22.855	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	189	ALA	0	-0.076	-0.008	19.510	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	190	SER	0	-0.049	-0.031	21.102	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	191	ALA	0	-0.051	-0.020	23.908	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	192	PRO	0	0.065	0.054	23.835	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	193	GLU	-1	-0.784	-0.876	19.403	-0.166	-0.166	0.000	0.000	0.000	0.000
51	A	194	GLU	-1	-0.855	-0.928	22.976	-0.109	-0.109	0.000	0.000	0.000	0.000
52	A	195	LEU	0	-0.014	-0.014	25.463	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	196	VAL	0	-0.071	-0.035	20.969	0.004	0.004	0.000	0.000	0.000	0.000
54	A	197	ALA	0	-0.036	-0.024	22.840	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	198	LEU	0	-0.015	-0.005	23.801	0.000	0.000	0.000	0.000	0.000	0.000
56	A	199	PHE	0	-0.091	-0.017	24.836	0.012	0.012	0.000	0.000	0.000	0.000
57	A	200	PRO	0	0.067	0.035	24.061	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	201	VAL	0	0.050	0.026	21.761	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	202	GLN	0	-0.008	0.020	18.621	0.020	0.020	0.000	0.000	0.000	0.000
60	A	203	SER	0	-0.024	-0.047	19.519	0.008	0.008	0.000	0.000	0.000	0.000
61	A	204	GLU	-1	-0.911	-0.950	21.813	0.004	0.004	0.000	0.000	0.000	0.000
62	A	205	LEU	0	-0.032	0.016	23.839	0.011	0.011	0.000	0.000	0.000	0.000
63	A	206	THR	0	0.025	0.014	25.190	0.014	0.014	0.000	0.000	0.000	0.000
64	A	207	PHE	0	-0.014	-0.020	26.126	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	208	SER	0	-0.024	-0.033	27.614	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	209	ASP	-1	-0.817	-0.926	29.183	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	210	TYR	0	0.088	0.013	22.105	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	211	LYS	1	0.912	0.977	27.784	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	212	THR	0	-0.068	-0.034	30.326	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	213	LEU	0	-0.005	0.024	26.765	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	214	CYS	0	0.051	-0.003	27.717	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	215	ALA	0	-0.126	-0.028	29.620	0.001	0.001	0.000	0.000	0.000	0.000
73	A	216	VAL	0	0.058	-0.008	32.900	0.000	0.000	0.000	0.000	0.000	0.000
74	A	217	GLY	0	-0.034	-0.034	30.484	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	218	ASP	-1	-0.971	-1.017	31.333	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	219	GLU	-1	-0.909	-0.948	33.607	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	220	MET	0	-0.027	0.017	34.295	0.001	0.001	0.000	0.000	0.000	0.000
78	A	221	GLY	0	-0.075	-0.055	37.056	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	222	ASN	0	-0.051	0.015	29.461	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	223	LYS	1	0.875	0.950	32.598	0.038	0.038	0.000	0.000	0.000	0.000
81	A	224	ASN	0	0.038	0.012	31.928	0.000	0.000	0.000	0.000	0.000	0.000
82	A	225	LEU	0	-0.043	-0.013	33.024	0.006	0.006	0.000	0.000	0.000	0.000
83	A	226	GLU	-1	-0.840	-0.935	34.801	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	227	PHE	0	0.014	0.005	29.407	0.001	0.001	0.000	0.000	0.000	0.000
85	A	228	ASP	-1	-0.890	-0.945	30.848	-0.087	-0.087	0.000	0.000	0.000	0.000
86	A	229	GLN	0	0.041	-0.002	32.669	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	230	LEU	0	0.037	0.030	33.146	0.000	0.000	0.000	0.000	0.000	0.000
88	A	231	ILE	0	-0.032	-0.026	28.728	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	232	GLN	0	-0.092	-0.050	32.248	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	233	ASN	0	-0.048	-0.037	35.555	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	234	ILE	0	0.032	0.031	32.963	0.003	0.003	0.000	0.000	0.000	0.000
92	A	235	SER	0	-0.023	-0.003	33.286	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	236	PRO	0	-0.006	0.003	34.403	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	237	GLU	-1	-0.827	-0.932	36.480	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	238	ILE	0	-0.066	-0.026	30.568	0.002	0.002	0.000	0.000	0.000	0.000
96	A	239	ASN	0	0.024	0.006	32.464	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	240	ASP	-1	-1.067	-1.018	33.552	-0.055	-0.055	0.000	0.000	0.000	0.000
98	A	241	ILE	0	-0.036	-0.043	33.932	0.005	0.005	0.000	0.000	0.000	0.000
99	A	242	LEU	0	-0.089	-0.033	28.530	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	243	SER	0	-0.062	-0.024	32.670	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	244	ILE	0	-0.015	-0.011	35.433	0.001	0.001	0.000	0.000	0.000	0.000
102	A	245	GLU	-1	-0.923	-0.968	35.996	-0.053	-0.053	0.000	0.000	0.000	0.000
103	A	246	GLU	-1	-1.020	-0.989	35.220	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	247	MET	0	0.019	-0.003	34.599	0.004	0.004	0.000	0.000	0.000	0.000
105	A	248	ALA	0	0.040	0.037	29.519	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	249	GLU	-1	-0.878	-0.975	25.879	-0.086	-0.086	0.000	0.000	0.000	0.000
107	A	250	ASP	-1	-0.980	-0.993	29.227	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	251	GLU	-1	-0.827	-0.916	32.491	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	252	VAL	0	0.072	0.061	29.244	0.000	0.000	0.000	0.000	0.000	0.000
110	A	253	LYS	1	0.905	0.951	29.092	0.021	0.021	0.000	0.000	0.000	0.000
111	A	254	ASN	0	-0.034	-0.023	31.638	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	255	LYS	1	0.776	0.894	34.688	0.034	0.034	0.000	0.000	0.000	0.000
113	A	256	ILE	0	0.101	0.035	30.154	0.001	0.001	0.000	0.000	0.000	0.000
114	A	257	LEU	0	-0.002	-0.010	31.427	0.001	0.001	0.000	0.000	0.000	0.000
115	A	258	ARG	1	0.881	0.930	33.713	0.017	0.017	0.000	0.000	0.000	0.000
116	A	259	LEU	0	-0.030	0.012	35.990	0.003	0.003	0.000	0.000	0.000	0.000
117	A	260	ILE	0	0.047	0.036	30.420	0.002	0.002	0.000	0.000	0.000	0.000
118	A	261	THR	0	0.023	-0.001	34.574	0.002	0.002	0.000	0.000	0.000	0.000
119	A	262	LYS	1	0.904	0.958	36.558	0.036	0.036	0.000	0.000	0.000	0.000
120	A	263	GLU	-1	-0.854	-0.942	38.102	-0.036	-0.036	0.000	0.000	0.000	0.000
121	A	264	ALA	0	0.010	0.008	35.747	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	265	SER	0	-0.059	-0.018	37.859	0.003	0.003	0.000	0.000	0.000	0.000
123	A	266	LEU	0	-0.153	-0.069	40.860	0.003	0.003	0.000	0.000	0.000	0.000
124	A	267	LEU	0	0.050	0.030	38.127	0.000	0.000	0.000	0.000	0.000	0.000
125	A	268	THR	0	0.060	0.013	39.826	0.000	0.000	0.000	0.000	0.000	0.000
126	A	269	ASP	-1	-0.836	-0.890	42.085	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	270	LYS	1	0.790	0.881	45.274	0.027	0.027	0.000	0.000	0.000	0.000
128	A	271	GLY	0	0.076	0.028	45.895	0.000	0.000	0.000	0.000	0.000	0.000
129	A	272	SER	0	-0.025	-0.002	47.437	0.000	0.000	0.000	0.000	0.000	0.000
130	A	273	LYS	1	0.766	0.877	47.378	0.022	0.022	0.000	0.000	0.000	0.000
131	A	274	ASP	-1	-0.840	-0.917	52.516	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	275	LYS	1	0.917	0.947	55.336	0.012	0.012	0.000	0.000	0.000	0.000
133	A	276	SER	0	-0.064	-0.048	57.720	0.000	0.000	0.000	0.000	0.000	0.000
134	A	277	VAL	0	0.058	0.041	58.243	0.000	0.000	0.000	0.000	0.000	0.000
135	A	278	VAL	0	-0.005	0.010	61.123	0.000	0.000	0.000	0.000	0.000	0.000
136	A	279	THR	0	-0.008	-0.004	63.359	0.000	0.000	0.000	0.000	0.000	0.000
137	A	280	GLU	-1	-0.783	-0.881	65.630	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	281	LEU	0	-0.011	0.008	68.658	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	282	TRP	0	0.017	0.000	71.340	0.000	0.000	0.000	0.000	0.000	0.000
140	A	283	LYS	1	0.870	0.931	71.085	0.003	0.003	0.000	0.000	0.000	0.000
141	A	284	PHE	0	0.012	0.013	73.792	0.000	0.000	0.000	0.000	0.000	0.000
142	A	285	GLH	0	0.007	-0.024	76.615	0.000	0.000	0.000	0.000	0.000	0.000
143	A	286	ASP	-1	-0.839	-0.877	79.201	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	287	LYS	1	0.934	0.971	78.457	0.001	0.001	0.000	0.000	0.000	0.000
145	A	288	ASP	-1	-0.830	-0.916	76.897	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	289	ARG	1	0.844	0.929	77.629	0.002	0.002	0.000	0.000	0.000	0.000
147	A	290	PHE	0	-0.012	-0.021	73.725	0.000	0.000	0.000	0.000	0.000	0.000
148	A	291	ALA	0	0.052	0.016	74.000	0.000	0.000	0.000	0.000	0.000	0.000
149	A	292	ARG	1	0.843	0.923	68.907	0.005	0.005	0.000	0.000	0.000	0.000
150	A	293	LYS	1	0.977	1.002	64.286	0.012	0.012	0.000	0.000	0.000	0.000
151	A	294	ARG	1	0.838	0.876	64.689	0.009	0.009	0.000	0.000	0.000	0.000
152	A	295	VAL	0	-0.039	-0.048	61.008	0.000	0.000	0.000	0.000	0.000	0.000
153	A	296	LYS	1	0.919	0.969	60.456	0.014	0.014	0.000	0.000	0.000	0.000
154	A	297	GLY	0	0.098	0.093	58.626	0.000	0.000	0.000	0.000	0.000	0.000
155	A	298	ARG	1	0.955	0.969	58.206	0.023	0.023	0.000	0.000	0.000	0.000
156	A	299	ALA	0	0.005	-0.011	60.699	0.000	0.000	0.000	0.000	0.000	0.000
157	A	300	PHE	0	-0.015	0.002	63.966	0.000	0.000	0.000	0.000	0.000	0.000
158	A	301	SER	0	0.014	0.003	66.001	0.000	0.000	0.000	0.000	0.000	0.000
159	A	302	TYR	0	-0.011	-0.017	69.001	0.000	0.000	0.000	0.000	0.000	0.000
160	A	303	GLU	-1	-0.803	-0.864	69.280	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	304	PHE	0	0.020	-0.010	73.204	0.000	0.000	0.000	0.000	0.000	0.000
162	A	305	ASN	0	-0.050	-0.026	76.456	0.000	0.000	0.000	0.000	0.000	0.000
163	A	306	ARG	1	0.905	0.944	78.692	0.003	0.003	0.000	0.000	0.000	0.000
164	A	307	LEU	0	0.043	0.010	78.922	0.000	0.000	0.000	0.000	0.000	0.000
165	A	308	SER	0	0.053	0.036	83.404	0.000	0.000	0.000	0.000	0.000	0.000
166	A	309	LYS	1	0.902	0.960	85.538	0.006	0.006	0.000	0.000	0.000	0.000
167	A	310	GLU	-1	-0.915	-0.950	86.931	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	311	LEU	0	0.021	-0.007	81.802	0.000	0.000	0.000	0.000	0.000	0.000
169	A	312	GLN	0	-0.069	-0.050	82.037	0.000	0.000	0.000	0.000	0.000	0.000
170	A	313	GLU	-1	-0.768	-0.867	82.887	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	314	GLU	-1	-0.848	-0.911	82.892	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	315	LEU	0	-0.028	0.000	77.695	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	316	ASP	-1	-0.841	-0.928	80.514	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	317	ARG	1	0.838	0.901	81.533	0.007	0.007	0.000	0.000	0.000	0.000
175	A	318	MET	0	0.005	-0.011	80.158	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	319	ILE	0	-0.057	-0.019	75.197	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	320	GLY	0	-0.010	-0.014	77.691	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	321	HIS	0	-0.042	-0.018	80.184	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	322	ILE	0	0.004	-0.012	74.050	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	323	LEU	0	-0.006	0.003	73.840	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	324	ARG	1	0.953	1.000	76.131	0.010	0.010	0.000	0.000	0.000	0.000
182	A	325	LYS	1	0.928	0.969	75.737	0.013	0.013	0.000	0.000	0.000	0.000
183	A	326	SER	0	-0.090	-0.057	73.660	0.000	0.000	0.000	0.000	0.000	0.000
184	A	327	LEU	0	-0.028	-0.010	73.728	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	328	ASP	-1	-0.840	-0.911	76.994	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	329	LYS	1	0.954	0.993	78.525	0.016	0.016	0.000	0.000	0.000	0.000
187	A	330	LYS	1	0.918	0.954	80.501	0.014	0.014	0.000	0.000	0.000	0.000
188	A	331	PRO	0	-0.068	-0.049	82.627	0.000	0.000	0.000	0.000	0.000	0.000
189	A	332	LYS	1	1.044	1.029	85.333	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:144:GLN)