FMO DATABASE

FMODB ID: N1LRQ

Calculation Name: 4UQF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UQF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Y5X1

Base Structure: X-ray

Registration Date: 2023-03-14

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1898030.192361
FMO2-HF: Nuclear repulsion	1823413.727562
FMO2-HF: Total energy	-74616.464798
FMO2-MP2: Total energy	-74829.547271

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:3:GLN)

Summations of interaction energy for fragment #1(A:3: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.
-18.632	-15.919	5.606	-3.555	-4.762	0.03

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.011

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	5	ASP	-1	-0.826	-0.911	3.149	2.107	4.704	0.084	-1.115	-1.565	0.000
4	A	6	LYS	1	0.842	0.885	1.951	-28.267	-29.530	5.474	-1.896	-2.315	0.029
5	A	7	GLN	0	0.044	0.025	7.010	-0.473	-0.473	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.921	0.966	8.633	-0.483	-0.483	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.028	-0.011	8.679	-0.133	-0.133	0.000	0.000	0.000	0.000
8	A	10	ALA	0	-0.001	-0.007	11.096	-0.187	-0.187	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.871	-0.938	12.982	0.689	0.689	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.015	-0.013	14.352	-0.117	-0.117	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.043	-0.020	14.871	-0.075	-0.075	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.881	0.949	17.198	-0.589	-0.589	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.034	0.017	18.963	-0.069	-0.069	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.035	-0.013	18.692	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.019	-0.020	20.127	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.874	-0.950	23.224	0.394	0.394	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.047	-0.017	24.742	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.093	-0.043	25.464	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	21	GLY	0	-0.014	0.004	27.916	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.812	-0.857	25.494	0.404	0.404	0.000	0.000	0.000	0.000
21	A	23	ASN	0	0.005	-0.017	27.469	0.007	0.007	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.016	-0.023	22.088	0.018	0.018	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.853	-0.925	22.635	0.506	0.506	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.789	0.875	24.848	-0.442	-0.442	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.858	-0.941	24.501	0.445	0.445	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.059	-0.033	23.552	0.040	0.040	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.074	-0.054	21.508	0.055	0.055	0.000	0.000	0.000	0.000
28	A	30	ILE	0	0.074	0.067	19.517	0.088	0.088	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.788	-0.897	15.312	1.250	1.250	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.038	-0.012	15.821	0.158	0.158	0.000	0.000	0.000	0.000
31	A	33	PRO	0	0.031	0.031	15.072	0.151	0.151	0.000	0.000	0.000	0.000
32	A	34	MET	0	0.070	0.031	9.464	0.519	0.519	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.789	0.901	11.136	-0.511	-0.511	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.035	0.018	12.942	0.123	0.123	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.008	0.004	8.846	0.137	0.137	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.845	0.893	8.130	-1.522	-1.522	0.000	0.000	0.000	0.000
37	A	39	MET	0	0.034	0.032	9.324	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	40	TYR	0	-0.008	-0.018	10.872	-0.092	-0.092	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.871	-0.924	3.711	13.562	14.271	0.032	-0.246	-0.494	-0.001
40	A	42	GLU	-1	-0.954	-0.966	7.790	1.258	1.258	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.023	-0.030	10.270	-0.249	-0.249	0.000	0.000	0.000	0.000
42	A	44	PHE	0	-0.022	-0.024	9.943	-0.284	-0.284	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.057	0.031	7.912	0.121	0.121	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.036	0.011	8.684	0.019	0.019	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.094	-0.033	8.787	-0.241	-0.241	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.884	0.945	3.577	-5.047	-4.377	0.016	-0.298	-0.388	0.002
47	A	49	LYS	1	0.854	0.931	7.730	-1.113	-1.113	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.770	-0.860	10.550	0.112	0.112	0.000	0.000	0.000	0.000
49	A	51	PRO	0	-0.025	-0.019	14.014	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.001	-0.032	16.283	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.042	0.017	14.609	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	54	HIS	0	-0.081	-0.045	15.326	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.049	-0.045	19.361	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.852	-0.899	20.167	-0.090	-0.090	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.043	-0.031	21.841	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.043	-0.004	24.146	0.007	0.007	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.025	-0.021	26.525	0.009	0.009	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.892	-0.955	28.571	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.952	-0.971	32.149	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.052	-0.021	35.836	0.008	0.008	0.000	0.000	0.000	0.000
61	A	63	HIS	0	0.060	0.029	37.265	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.974	-0.996	38.226	0.007	0.007	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.936	-0.953	40.271	0.038	0.038	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.054	-0.038	37.465	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.006	0.013	33.423	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.019	-0.019	33.966	0.005	0.005	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.024	-0.005	28.962	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.842	0.912	31.305	-0.133	-0.133	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.868	-0.952	30.974	0.189	0.189	0.000	0.000	0.000	0.000
70	A	72	ILE	0	0.002	0.014	24.905	0.006	0.006	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.938	0.962	25.017	-0.263	-0.263	0.000	0.000	0.000	0.000
72	A	74	PHE	0	0.013	0.015	21.834	0.010	0.010	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.023	-0.023	19.912	0.011	0.011	0.000	0.000	0.000	0.000
74	A	76	SER	0	0.014	-0.009	18.391	0.025	0.025	0.000	0.000	0.000	0.000
75	A	77	MET	0	0.004	0.016	16.333	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	78	CYS	0	-0.082	-0.024	19.340	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.724	-0.862	19.681	0.455	0.455	0.000	0.000	0.000	0.000
78	A	80	HIS	0	-0.050	-0.016	20.642	0.008	0.008	0.000	0.000	0.000	0.000
79	A	81	HIS	0	-0.025	-0.042	22.992	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	82	LEU	0	-0.006	0.017	16.765	0.030	0.030	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.018	0.006	19.857	0.043	0.043	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.059	0.011	20.240	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.048	-0.012	21.867	-0.053	-0.053	0.000	0.000	0.000	0.000
84	A	86	PHE	0	0.025	-0.003	22.873	0.041	0.041	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.014	0.010	24.999	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.051	-0.007	26.742	0.015	0.015	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.006	-0.005	26.400	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	90	HIS	0	0.035	0.017	28.395	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.011	-0.006	27.188	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.035	0.018	30.678	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	93	TYR	0	-0.007	-0.015	31.140	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.073	0.044	34.412	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.029	0.031	34.896	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	GLN	0	0.023	0.015	35.445	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	97	ASN	0	-0.006	-0.021	36.002	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.050	0.034	37.068	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.820	0.909	31.430	0.005	0.005	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.038	0.021	31.899	0.011	0.011	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.025	0.008	27.031	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.075	0.022	26.910	0.005	0.005	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.010	-0.002	26.272	0.015	0.015	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.001	-0.014	23.138	0.018	0.018	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.870	0.950	21.683	0.032	0.032	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.057	0.029	21.829	0.023	0.023	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.000	-0.001	22.878	0.027	0.027	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.955	0.983	17.424	-0.113	-0.113	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.027	0.029	17.961	0.059	0.059	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.001	0.004	19.261	0.042	0.042	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.805	-0.885	16.988	0.591	0.591	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.824	-0.897	13.817	0.641	0.641	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.055	-0.025	15.088	0.089	0.089	0.000	0.000	0.000	0.000
112	A	114	SER	0	0.001	-0.013	17.420	0.017	0.017	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.802	0.938	12.792	-0.762	-0.762	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.903	0.925	12.750	-0.479	-0.479	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.004	0.014	13.717	-0.082	-0.082	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.002	-0.011	16.965	-0.094	-0.094	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.003	0.018	20.058	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	120	GLN	0	0.056	0.004	23.535	0.018	0.018	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.848	-0.927	25.552	0.257	0.257	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.806	0.871	20.521	-0.388	-0.388	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.019	0.025	20.700	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	124	THR	0	0.003	0.006	23.005	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.027	-0.030	26.546	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.020	-0.011	20.192	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.023	0.016	22.481	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.001	-0.003	24.249	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.770	-0.856	25.031	0.089	0.089	0.000	0.000	0.000	0.000
128	A	130	ILE	0	0.021	0.012	19.976	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	131	MET	0	-0.015	0.000	24.136	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	132	MET	0	-0.043	-0.020	26.958	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.973	-0.984	23.719	0.046	0.046	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.779	0.867	20.611	0.017	0.017	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.003	0.008	26.244	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.898	0.977	29.245	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.026	0.025	30.983	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.014	-0.021	34.076	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.010	-0.007	35.339	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.013	0.000	29.858	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	MET	0	-0.019	-0.005	33.324	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.007	0.013	27.516	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	ILE	0	0.000	-0.010	30.941	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	MET	0	-0.034	-0.002	24.130	0.006	0.006	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.845	-0.904	29.734	0.201	0.201	0.000	0.000	0.000	0.000
144	A	146	ALA	0	-0.029	-0.021	27.124	0.017	0.017	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.801	-0.889	28.587	0.272	0.272	0.000	0.000	0.000	0.000
146	A	148	HIS	0	-0.030	-0.031	26.259	0.051	0.051	0.000	0.000	0.000	0.000
147	A	149	MET	0	0.064	0.027	25.480	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	151	MET	0	-0.015	-0.012	27.463	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	152	THR	0	-0.006	0.005	30.330	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	153	ILE	0	0.015	0.009	26.524	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.899	0.958	28.190	-0.326	-0.326	0.000	0.000	0.000	0.000
152	A	155	GLY	0	0.026	0.004	31.952	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.016	-0.004	33.446	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	157	ASN	0	-0.011	0.015	34.808	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.865	0.918	34.955	-0.222	-0.222	0.000	0.000	0.000	0.000
156	A	159	PRO	0	0.058	0.044	34.316	0.008	0.008	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.003	0.004	34.423	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	161	THR	0	-0.079	-0.044	34.195	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.882	0.935	32.615	-0.223	-0.223	0.000	0.000	0.000	0.000
160	A	163	THR	0	0.002	0.000	30.530	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.008	0.005	31.648	0.011	0.011	0.000	0.000	0.000	0.000
162	A	165	THR	0	-0.010	-0.006	28.885	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.026	-0.028	31.844	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.006	0.012	30.240	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.002	0.008	32.204	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.754	0.829	29.748	-0.114	-0.114	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.022	0.010	34.573	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	ALA	0	0.078	0.015	37.088	0.002	0.002	0.000	0.000	0.000	0.000
169	A	172	PHE	0	0.050	0.032	36.629	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.910	0.960	35.606	-0.068	-0.068	0.000	0.000	0.000	0.000
171	A	174	ASN	0	-0.047	-0.037	39.519	0.001	0.001	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.801	-0.877	42.494	0.052	0.052	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.853	-0.934	43.194	0.067	0.067	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.862	0.918	44.793	-0.052	-0.052	0.000	0.000	0.000	0.000
175	A	178	LEU	0	0.095	0.060	39.951	0.004	0.004	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.829	0.895	39.533	-0.075	-0.075	0.000	0.000	0.000	0.000
177	A	180	SER	0	-0.041	-0.019	41.111	0.009	0.009	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.905	-0.945	43.336	0.066	0.066	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.009	-0.006	36.718	0.005	0.005	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.019	-0.016	38.538	0.008	0.008	0.000	0.000	0.000	0.000
181	A	184	ALA	0	-0.041	-0.011	40.596	0.005	0.005	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.025	-0.021	39.989	0.003	0.003	0.000	0.000	0.000	0.000
183	A	186	ILE	0	0.006	-0.007	35.357	0.005	0.005	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.919	0.991	38.334	-0.095	-0.095	0.000	0.000	0.000	0.000
185	A	188	HIS	0	0.017	0.015	39.621	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)