FMO DATABASE

FMODB ID: 1NZRZ

Calculation Name: 4YO2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YO2

Chain ID: A

ChEMBL ID:

UniProt ID: A0AVK6

Base Structure: X-ray

Registration Date: 2023-09-24

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2062129.626339
FMO2-HF: Nuclear repulsion	1986343.120121
FMO2-HF: Total energy	-75786.506218
FMO2-MP2: Total energy	-76007.556038

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:110:GLN)

Summations of interaction energy for fragment #1(A:110: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.
-16.382	-11.78	3.454	-3.878	-4.177	-0.04

Interaction energy analysis for fragmet #1(A:110:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.000

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	112	SER	0	-0.011	0.011	3.172	-0.128	1.832	-0.004	-0.831	-1.125	0.003
4	A	113	ARG	1	1.012	0.986	5.004	-0.330	-0.302	-0.001	-0.008	-0.019	0.000
5	A	114	LYS	1	0.930	0.948	7.557	1.129	1.129	0.000	0.000	0.000	0.000
6	A	115	GLU	-1	-0.847	-0.919	2.134	-16.828	-14.379	3.460	-3.027	-2.881	-0.043
7	A	116	LYS	1	0.970	0.984	4.032	-0.653	-0.488	-0.001	-0.012	-0.152	0.000
8	A	117	SER	0	-0.041	-0.012	8.902	0.312	0.312	0.000	0.000	0.000	0.000
9	A	118	LEU	0	0.027	0.008	11.955	0.003	0.003	0.000	0.000	0.000	0.000
10	A	119	GLY	0	0.079	0.034	15.272	0.027	0.027	0.000	0.000	0.000	0.000
11	A	120	LEU	0	-0.009	0.019	9.839	0.012	0.012	0.000	0.000	0.000	0.000
12	A	121	LEU	0	0.044	0.017	13.526	0.052	0.052	0.000	0.000	0.000	0.000
13	A	122	CYS	0	-0.045	-0.008	15.418	0.062	0.062	0.000	0.000	0.000	0.000
14	A	123	HIS	0	-0.009	-0.016	16.636	0.042	0.042	0.000	0.000	0.000	0.000
15	A	124	LYS	1	0.734	0.863	16.266	0.145	0.145	0.000	0.000	0.000	0.000
16	A	125	PHE	0	0.005	-0.008	18.322	0.037	0.037	0.000	0.000	0.000	0.000
17	A	126	LEU	0	-0.049	-0.038	21.016	0.022	0.022	0.000	0.000	0.000	0.000
18	A	127	ALA	0	-0.039	-0.009	20.496	0.010	0.010	0.000	0.000	0.000	0.000
19	A	128	ARG	1	0.728	0.847	21.186	0.068	0.068	0.000	0.000	0.000	0.000
20	A	129	TYR	0	-0.025	-0.022	23.782	0.019	0.019	0.000	0.000	0.000	0.000
21	A	130	PRO	0	0.035	0.032	27.152	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	131	ASN	0	0.008	-0.009	27.452	0.001	0.001	0.000	0.000	0.000	0.000
23	A	132	TYR	0	-0.041	-0.038	30.689	0.004	0.004	0.000	0.000	0.000	0.000
24	A	133	PRO	0	0.019	0.031	32.922	0.000	0.000	0.000	0.000	0.000	0.000
25	A	134	ASN	0	-0.021	-0.020	35.072	0.005	0.005	0.000	0.000	0.000	0.000
26	A	135	PRO	0	0.001	-0.018	37.611	0.000	0.000	0.000	0.000	0.000	0.000
27	A	136	ALA	0	0.076	0.054	36.597	0.001	0.001	0.000	0.000	0.000	0.000
28	A	137	VAL	0	-0.013	0.003	34.974	0.004	0.004	0.000	0.000	0.000	0.000
29	A	138	ASN	0	-0.030	-0.012	32.210	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	139	ASN	0	-0.060	-0.051	30.747	0.011	0.011	0.000	0.000	0.000	0.000
31	A	140	ASP	-1	-0.809	-0.892	27.295	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	141	ILE	0	0.017	0.005	26.648	0.010	0.010	0.000	0.000	0.000	0.000
33	A	142	CYS	0	-0.045	-0.011	23.429	0.009	0.009	0.000	0.000	0.000	0.000
34	A	143	LEU	0	-0.009	-0.031	22.294	0.011	0.011	0.000	0.000	0.000	0.000
35	A	144	ASP	-1	-0.799	-0.909	22.303	0.098	0.098	0.000	0.000	0.000	0.000
36	A	145	GLU	-1	-0.824	-0.876	20.454	-0.064	-0.064	0.000	0.000	0.000	0.000
37	A	146	VAL	0	-0.122	-0.063	17.499	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	147	ALA	0	-0.029	-0.009	17.678	0.033	0.033	0.000	0.000	0.000	0.000
39	A	148	GLU	-1	-0.846	-0.884	19.304	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	149	GLU	-1	-0.830	-0.888	14.578	-0.164	-0.164	0.000	0.000	0.000	0.000
41	A	150	LEU	0	-0.004	-0.001	9.344	0.054	0.054	0.000	0.000	0.000	0.000
42	A	151	ASN	0	-0.087	-0.041	11.440	0.105	0.105	0.000	0.000	0.000	0.000
43	A	152	VAL	0	0.102	0.027	11.931	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	153	GLU	-1	-0.840	-0.904	14.352	0.383	0.383	0.000	0.000	0.000	0.000
45	A	154	ARG	1	0.985	0.965	16.494	-0.262	-0.262	0.000	0.000	0.000	0.000
46	A	155	ARG	1	0.859	0.923	18.948	-0.147	-0.147	0.000	0.000	0.000	0.000
47	A	156	ARG	1	0.862	0.922	14.976	-0.166	-0.166	0.000	0.000	0.000	0.000
48	A	157	ILE	0	0.106	0.058	18.453	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	158	TYR	0	-0.023	-0.006	20.747	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	159	ASP	-1	-0.860	-0.930	20.342	0.010	0.010	0.000	0.000	0.000	0.000
51	A	160	ILE	0	0.063	0.033	18.124	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	161	VAL	0	0.047	0.028	22.634	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	162	ASN	0	-0.115	-0.070	25.699	0.008	0.008	0.000	0.000	0.000	0.000
54	A	163	VAL	0	0.006	-0.008	24.080	0.000	0.000	0.000	0.000	0.000	0.000
55	A	164	LEU	0	0.043	0.039	24.673	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	165	GLU	-1	-0.747	-0.843	27.915	0.016	0.016	0.000	0.000	0.000	0.000
57	A	166	SER	0	-0.121	-0.062	29.919	0.002	0.002	0.000	0.000	0.000	0.000
58	A	167	LEU	0	0.021	0.006	29.730	0.001	0.001	0.000	0.000	0.000	0.000
59	A	168	HIS	0	-0.096	-0.053	33.325	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	169	MET	0	-0.016	0.000	27.914	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	170	VAL	0	0.029	0.036	28.514	0.000	0.000	0.000	0.000	0.000	0.000
62	A	171	SER	0	-0.016	-0.016	31.966	0.002	0.002	0.000	0.000	0.000	0.000
63	A	172	ARG	1	0.841	0.922	31.045	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	173	LEU	0	-0.015	0.009	33.936	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	174	ALA	0	0.039	0.005	34.266	0.003	0.003	0.000	0.000	0.000	0.000
66	A	175	LYS	1	0.967	0.981	31.322	-0.105	-0.105	0.000	0.000	0.000	0.000
67	A	176	ASN	0	-0.035	-0.044	26.341	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	177	ARG	1	1.003	1.021	29.771	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	178	TYR	0	-0.044	-0.047	29.047	0.005	0.005	0.000	0.000	0.000	0.000
70	A	179	THR	0	0.030	0.020	31.194	0.001	0.001	0.000	0.000	0.000	0.000
71	A	180	TRP	0	0.048	0.006	26.809	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	181	HIS	0	-0.087	-0.043	30.936	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	182	GLY	0	0.070	0.036	32.080	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	183	ARG	1	0.834	0.921	28.129	0.114	0.114	0.000	0.000	0.000	0.000
75	A	184	HIS	0	0.027	0.020	34.196	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	185	ASN	0	0.052	0.023	37.481	0.002	0.002	0.000	0.000	0.000	0.000
77	A	186	LEU	0	0.057	0.043	32.940	0.000	0.000	0.000	0.000	0.000	0.000
78	A	187	ASN	0	-0.017	-0.020	36.259	0.001	0.001	0.000	0.000	0.000	0.000
79	A	188	LYS	1	1.010	0.999	39.046	0.027	0.027	0.000	0.000	0.000	0.000
80	A	189	THR	0	-0.034	-0.009	36.216	0.004	0.004	0.000	0.000	0.000	0.000
81	A	190	LEU	0	0.017	0.015	35.629	0.002	0.002	0.000	0.000	0.000	0.000
82	A	191	GLY	0	0.006	0.008	38.638	0.002	0.002	0.000	0.000	0.000	0.000
83	A	192	THR	0	-0.026	-0.040	41.692	0.003	0.003	0.000	0.000	0.000	0.000
84	A	193	LEU	0	-0.006	-0.008	36.360	0.003	0.003	0.000	0.000	0.000	0.000
85	A	194	LYS	1	0.946	0.966	40.856	0.045	0.045	0.000	0.000	0.000	0.000
86	A	195	SER	0	-0.041	-0.014	43.101	0.002	0.002	0.000	0.000	0.000	0.000
87	A	196	ILE	0	-0.052	-0.023	41.866	0.002	0.002	0.000	0.000	0.000	0.000
88	A	197	GLY	0	-0.003	-0.027	42.393	0.002	0.002	0.000	0.000	0.000	0.000
89	A	198	GLU	-1	-0.804	-0.873	42.888	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	199	GLU	-1	-0.855	-0.930	42.864	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	200	ASN	0	-0.038	-0.040	43.896	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	201	LYS	1	0.900	0.939	44.512	0.011	0.011	0.000	0.000	0.000	0.000
93	A	202	TYR	0	-0.037	-0.024	39.897	0.002	0.002	0.000	0.000	0.000	0.000
94	A	203	ALA	0	0.034	0.014	41.692	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	204	GLU	-1	-0.894	-0.948	43.232	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	205	GLN	0	0.013	-0.009	40.356	0.001	0.001	0.000	0.000	0.000	0.000
97	A	206	ILE	0	-0.034	-0.020	38.997	0.000	0.000	0.000	0.000	0.000	0.000
98	A	207	MET	0	-0.064	-0.039	41.251	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	208	MET	0	-0.006	0.022	43.672	0.001	0.001	0.000	0.000	0.000	0.000
100	A	209	ILE	0	-0.004	-0.005	37.668	0.000	0.000	0.000	0.000	0.000	0.000
101	A	210	LYS	1	0.861	0.956	40.620	0.035	0.035	0.000	0.000	0.000	0.000
102	A	211	LYS	1	0.927	0.944	41.668	0.031	0.031	0.000	0.000	0.000	0.000
103	A	212	LYS	1	1.002	1.021	44.039	0.025	0.025	0.000	0.000	0.000	0.000
104	A	259	ASN	0	0.061	0.038	41.819	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	260	SER	0	-0.007	-0.022	40.618	0.001	0.001	0.000	0.000	0.000	0.000
106	A	261	ARG	1	1.022	1.015	41.099	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	262	LYS	1	0.906	0.931	35.351	-0.070	-0.070	0.000	0.000	0.000	0.000
108	A	263	ASP	-1	-0.815	-0.864	36.230	0.027	0.027	0.000	0.000	0.000	0.000
109	A	264	LYS	1	0.944	0.966	33.588	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	265	SER	0	0.023	-0.024	31.436	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	266	LEU	0	-0.016	0.007	25.993	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	267	ARG	1	0.946	0.968	29.785	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	268	VAL	0	0.082	0.054	31.540	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	269	MET	0	-0.044	-0.018	28.450	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	270	SER	0	0.002	-0.007	28.815	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	271	GLN	0	0.015	0.009	30.786	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	272	LYS	1	0.958	0.970	34.305	0.007	0.007	0.000	0.000	0.000	0.000
118	A	273	PHE	0	-0.061	-0.010	27.913	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	274	VAL	0	0.038	0.003	31.485	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	275	MET	0	-0.070	0.021	33.753	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	276	LEU	0	-0.021	-0.027	33.518	0.000	0.000	0.000	0.000	0.000	0.000
122	A	277	PHE	0	-0.006	0.004	29.400	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	278	LEU	0	-0.090	-0.025	35.211	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	279	VAL	0	0.025	0.009	38.375	0.005	0.005	0.000	0.000	0.000	0.000
125	A	280	SER	0	0.015	0.001	40.246	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	281	THR	0	-0.036	-0.017	40.313	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	282	PRO	0	-0.005	-0.005	35.488	0.002	0.002	0.000	0.000	0.000	0.000
128	A	283	GLN	0	-0.004	0.001	35.614	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	284	ILE	0	-0.008	0.028	31.443	0.004	0.004	0.000	0.000	0.000	0.000
130	A	285	VAL	0	0.042	0.006	28.035	0.000	0.000	0.000	0.000	0.000	0.000
131	A	286	SER	0	0.004	-0.018	29.673	0.004	0.004	0.000	0.000	0.000	0.000
132	A	287	LEU	0	0.058	0.037	31.652	0.009	0.009	0.000	0.000	0.000	0.000
133	A	288	GLU	-1	-0.667	-0.843	32.307	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	289	VAL	0	-0.098	-0.052	29.562	0.006	0.006	0.000	0.000	0.000	0.000
135	A	290	ALA	0	0.022	0.014	32.845	0.008	0.008	0.000	0.000	0.000	0.000
136	A	291	ALA	0	0.070	0.038	36.130	0.005	0.005	0.000	0.000	0.000	0.000
137	A	292	LYS	1	0.792	0.885	32.251	0.043	0.043	0.000	0.000	0.000	0.000
138	A	293	ILE	0	-0.038	-0.024	33.564	0.008	0.008	0.000	0.000	0.000	0.000
139	A	294	LEU	0	0.074	0.046	36.747	0.004	0.004	0.000	0.000	0.000	0.000
140	A	295	ILE	0	-0.036	-0.017	36.738	0.002	0.002	0.000	0.000	0.000	0.000
141	A	296	GLY	0	-0.139	-0.069	37.350	0.003	0.003	0.000	0.000	0.000	0.000
142	A	297	GLU	-1	-0.999	-0.997	37.961	0.038	0.038	0.000	0.000	0.000	0.000
143	A	298	ASP	-1	-0.947	-0.966	40.551	0.008	0.008	0.000	0.000	0.000	0.000
144	A	299	HIS	0	0.005	-0.006	43.580	0.001	0.001	0.000	0.000	0.000	0.000
145	A	300	VAL	0	-0.015	0.009	44.333	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	301	GLU	-1	-0.914	-0.947	41.690	0.030	0.030	0.000	0.000	0.000	0.000
147	A	302	ASP	-1	-0.955	-1.001	39.494	0.020	0.020	0.000	0.000	0.000	0.000
148	A	303	LEU	0	-0.011	-0.017	36.430	0.004	0.004	0.000	0.000	0.000	0.000
149	A	304	ASP	-1	-0.762	-0.841	36.493	0.011	0.011	0.000	0.000	0.000	0.000
150	A	305	LYS	1	0.905	0.970	33.288	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	306	SER	0	-0.061	-0.055	30.807	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	307	LYS	1	1.003	1.020	30.469	-0.066	-0.066	0.000	0.000	0.000	0.000
153	A	308	PHE	0	0.085	0.020	29.991	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	309	LYS	1	0.936	0.941	26.215	-0.047	-0.047	0.000	0.000	0.000	0.000
155	A	310	THR	0	-0.045	-0.031	24.975	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	311	LYS	1	0.887	0.949	26.013	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	312	ILE	0	0.058	0.037	24.854	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	313	ARG	1	0.887	0.957	21.557	-0.063	-0.063	0.000	0.000	0.000	0.000
159	A	314	ARG	1	0.859	0.908	20.331	-0.055	-0.055	0.000	0.000	0.000	0.000
160	A	315	LEU	0	0.014	0.020	24.474	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	316	TYR	0	0.015	0.000	20.837	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	317	ASP	-1	-0.856	-0.916	19.637	-0.069	-0.069	0.000	0.000	0.000	0.000
163	A	318	ILE	0	-0.012	-0.020	21.305	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	319	ALA	0	0.018	0.023	22.850	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	320	ASN	0	-0.036	-0.036	17.673	-0.042	-0.042	0.000	0.000	0.000	0.000
166	A	321	VAL	0	-0.023	-0.005	20.120	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	322	LEU	0	-0.008	-0.008	21.440	0.003	0.003	0.000	0.000	0.000	0.000
168	A	323	SER	0	-0.064	-0.032	20.330	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	324	SER	0	-0.024	-0.002	19.616	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	325	LEU	0	0.003	0.014	21.430	0.025	0.025	0.000	0.000	0.000	0.000
171	A	326	ASP	-1	-0.771	-0.911	24.231	-0.147	-0.147	0.000	0.000	0.000	0.000
172	A	327	LEU	0	-0.162	-0.073	26.934	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	328	ILE	0	0.114	0.057	24.796	0.010	0.010	0.000	0.000	0.000	0.000
174	A	329	LYS	1	0.842	0.912	26.219	0.118	0.118	0.000	0.000	0.000	0.000
175	A	330	LYS	1	0.859	0.923	20.335	0.216	0.216	0.000	0.000	0.000	0.000
176	A	331	VAL	0	-0.051	-0.034	24.004	0.000	0.000	0.000	0.000	0.000	0.000
177	A	332	HIS	0	0.053	0.030	25.281	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	333	VAL	0	0.012	0.001	24.141	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	334	THR	0	-0.065	-0.034	26.337	0.012	0.012	0.000	0.000	0.000	0.000
180	A	335	GLU	-1	-0.741	-0.854	23.736	-0.192	-0.192	0.000	0.000	0.000	0.000
181	A	336	GLU	-1	-0.763	-0.886	28.657	-0.075	-0.075	0.000	0.000	0.000	0.000
182	A	337	ARG	1	0.758	0.877	27.510	0.143	0.143	0.000	0.000	0.000	0.000
183	A	338	GLY	0	0.163	0.079	31.138	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	339	ARG	1	0.887	0.953	30.536	0.127	0.127	0.000	0.000	0.000	0.000
185	A	340	LYS	1	0.975	0.982	33.424	0.088	0.088	0.000	0.000	0.000	0.000
186	A	341	PRO	0	0.075	0.055	35.811	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:110:GLN)