FMO DATABASE

FMODB ID: JLKL9

Calculation Name: 1PQZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PQZ

Chain ID: A

ChEMBL ID:

UniProt ID: P01887

Base Structure: X-ray

Registration Date: 2023-06-26

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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2660717.47596
FMO2-HF: Nuclear repulsion	2567221.859903
FMO2-HF: Total energy	-93495.616057
FMO2-MP2: Total energy	-93767.192356

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:5:GLY)

Summations of interaction energy for fragment #1(A:5:GLY)

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.
-2.598	-5.284	16.699	-9.53	-4.481	-0.035

Interaction energy analysis for fragmet #1(A:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.019

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	7	GLU	-1	-0.878	-0.920	3.792	-4.417	-3.088	-0.010	-0.939	-0.380	0.006
4	A	8	SER	0	-0.066	-0.037	4.467	0.517	0.660	-0.001	-0.025	-0.116	0.000
5	A	9	GLY	0	-0.036	-0.018	5.710	0.743	0.743	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.043	-0.018	8.589	-0.285	-0.285	0.000	0.000	0.000	0.000
7	A	11	ARG	1	0.881	0.964	9.983	1.035	1.035	0.000	0.000	0.000	0.000
8	A	12	TYR	0	-0.061	-0.068	12.561	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	13	ALA	0	-0.026	-0.005	15.012	0.030	0.030	0.000	0.000	0.000	0.000
10	A	14	TYR	0	-0.001	-0.017	16.794	0.019	0.019	0.000	0.000	0.000	0.000
11	A	15	THR	0	0.010	0.006	20.597	0.011	0.011	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.021	-0.020	23.023	0.002	0.002	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.014	0.000	26.785	0.007	0.007	0.000	0.000	0.000	0.000
14	A	18	VAL	0	0.017	-0.006	29.075	0.004	0.004	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.905	-0.955	32.605	-0.099	-0.099	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.059	0.008	35.285	0.005	0.005	0.000	0.000	0.000	0.000
17	A	21	THR	0	-0.048	-0.009	37.915	0.003	0.003	0.000	0.000	0.000	0.000
18	A	22	ALA	0	-0.066	-0.019	39.243	0.004	0.004	0.000	0.000	0.000	0.000
19	A	23	ASN	0	0.015	-0.009	38.510	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	24	THR	0	-0.070	-0.040	33.069	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.047	0.035	32.323	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.950	0.987	29.734	0.131	0.131	0.000	0.000	0.000	0.000
23	A	27	CYS	0	-0.009	-0.005	25.647	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	28	PHE	0	-0.045	-0.026	21.309	0.005	0.005	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.064	0.033	20.025	0.000	0.000	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.044	-0.019	15.463	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.030	0.018	15.026	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	32	HIS	1	0.849	0.921	9.548	1.034	1.034	0.000	0.000	0.000	0.000
29	A	33	VAL	0	0.048	0.022	8.523	0.148	0.148	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.786	-0.900	4.253	-2.658	-2.499	-0.001	-0.015	-0.142	0.000
31	A	35	GLY	0	0.045	0.024	4.436	-1.156	-1.129	-0.001	-0.014	-0.012	0.000
32	A	36	GLU	-1	-0.816	-0.856	6.436	-0.637	-0.637	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.053	-0.031	8.624	0.123	0.123	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.021	-0.015	12.281	0.045	0.045	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.007	-0.006	14.747	0.092	0.092	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.033	0.019	17.309	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	41	TYR	0	-0.007	0.012	19.754	0.042	0.042	0.000	0.000	0.000	0.000
38	A	42	SER	0	0.066	0.015	22.793	0.006	0.006	0.000	0.000	0.000	0.000
39	A	43	ASN	0	-0.042	-0.025	25.668	0.014	0.014	0.000	0.000	0.000	0.000
40	A	44	ASN	0	-0.014	-0.017	28.311	0.014	0.014	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.978	0.996	27.699	0.176	0.176	0.000	0.000	0.000	0.000
42	A	46	THR	0	0.002	0.001	21.869	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	47	HIS	0	-0.049	-0.019	20.823	0.030	0.030	0.000	0.000	0.000	0.000
44	A	48	GLY	0	0.038	0.015	19.869	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	49	ILE	0	-0.037	-0.013	15.579	0.031	0.031	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.068	0.042	15.189	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	51	ARG	1	0.884	0.944	15.258	0.424	0.424	0.000	0.000	0.000	0.000
48	A	52	TRP	0	0.025	0.014	12.346	0.082	0.082	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.053	0.013	17.157	0.038	0.038	0.000	0.000	0.000	0.000
50	A	54	ASN	0	0.064	0.037	18.646	0.032	0.032	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.057	-0.010	22.430	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.002	0.006	24.705	0.008	0.008	0.000	0.000	0.000	0.000
53	A	57	HIS	0	0.046	0.023	19.868	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.008	0.005	21.485	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	59	GLU	-1	-0.949	-0.977	22.783	-0.192	-0.192	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.834	-0.924	23.107	-0.207	-0.207	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.806	-0.884	18.684	-0.448	-0.448	0.000	0.000	0.000	0.000
58	A	62	ASN	0	0.014	0.010	22.161	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.857	0.941	24.987	0.194	0.194	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.789	-0.882	21.837	-0.217	-0.217	0.000	0.000	0.000	0.000
61	A	65	PHE	0	0.057	0.035	18.570	0.003	0.003	0.000	0.000	0.000	0.000
62	A	66	VAL	0	-0.016	0.006	23.963	0.016	0.016	0.000	0.000	0.000	0.000
63	A	67	ARG	1	0.748	0.847	24.713	0.211	0.211	0.000	0.000	0.000	0.000
64	A	68	GLN	0	-0.020	-0.034	22.335	0.004	0.004	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.919	0.987	26.922	0.152	0.152	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.899	-0.963	26.916	-0.155	-0.155	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.002	0.014	24.571	0.006	0.006	0.000	0.000	0.000	0.000
68	A	73	GLN	0	-0.043	-0.042	28.216	0.006	0.006	0.000	0.000	0.000	0.000
69	A	74	ALA	0	0.010	0.025	31.380	0.009	0.009	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.992	-1.005	28.996	-0.102	-0.102	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.003	0.020	30.936	0.005	0.005	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.854	-0.945	32.503	-0.091	-0.091	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.893	0.937	35.249	0.087	0.087	0.000	0.000	0.000	0.000
74	A	79	MET	0	0.040	0.032	30.833	0.008	0.008	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.040	0.020	35.373	0.007	0.007	0.000	0.000	0.000	0.000
76	A	81	ASN	0	-0.124	-0.057	37.628	0.008	0.008	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.040	-0.014	38.081	0.008	0.008	0.000	0.000	0.000	0.000
78	A	83	SER	0	-0.061	-0.012	38.301	0.004	0.004	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.029	0.021	34.136	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	85	VAL	0	-0.020	-0.029	30.898	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	86	ILE	0	0.021	0.011	34.130	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	87	GLY	0	-0.056	-0.024	35.896	0.001	0.001	0.000	0.000	0.000	0.000
83	A	88	VAL	0	0.009	0.017	29.783	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	89	LYS	1	0.902	0.944	31.312	0.091	0.091	0.000	0.000	0.000	0.000
85	A	90	THR	0	-0.042	-0.006	25.076	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	91	VAL	0	0.035	0.027	25.622	0.006	0.006	0.000	0.000	0.000	0.000
87	A	92	GLN	0	-0.035	-0.019	19.724	0.005	0.005	0.000	0.000	0.000	0.000
88	A	93	LEU	0	0.003	0.001	20.498	0.021	0.021	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.882	-0.944	14.433	-0.589	-0.589	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.028	-0.020	17.339	0.037	0.037	0.000	0.000	0.000	0.000
91	A	96	GLY	0	0.095	0.051	13.912	-0.063	-0.063	0.000	0.000	0.000	0.000
92	A	97	CYS	0	-0.006	-0.035	13.044	0.077	0.077	0.000	0.000	0.000	0.000
93	A	98	THR	0	0.022	0.007	9.188	-0.067	-0.067	0.000	0.000	0.000	0.000
94	A	99	SER	0	-0.064	-0.014	11.532	0.093	0.093	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.953	0.973	13.173	0.028	0.028	0.000	0.000	0.000	0.000
96	A	101	ILE	0	0.013	-0.004	15.126	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	102	GLU	-1	-0.947	-0.983	13.961	-0.322	-0.322	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.923	0.979	17.449	0.146	0.146	0.000	0.000	0.000	0.000
99	A	104	HIS	1	0.928	0.998	16.388	0.225	0.225	0.000	0.000	0.000	0.000
100	A	105	TYR	0	0.090	0.032	20.109	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	106	ALA	0	0.042	0.014	21.724	0.009	0.009	0.000	0.000	0.000	0.000
102	A	107	TYR	0	0.001	0.007	23.685	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	108	ASP	-1	-0.805	-0.933	26.997	-0.102	-0.102	0.000	0.000	0.000	0.000
104	A	109	GLY	0	-0.041	-0.016	23.107	0.008	0.008	0.000	0.000	0.000	0.000
105	A	110	ASN	0	-0.049	-0.019	23.209	0.006	0.006	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.908	-0.955	19.581	-0.153	-0.153	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.068	-0.054	23.198	0.013	0.013	0.000	0.000	0.000	0.000
108	A	113	GLU	-1	-0.954	-0.954	25.800	-0.051	-0.051	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.936	-0.962	21.817	-0.106	-0.106	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.900	-0.948	24.521	-0.077	-0.077	0.000	0.000	0.000	0.000
111	A	116	THR	0	-0.050	-0.049	23.754	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	117	ALA	0	0.031	0.030	26.359	0.006	0.006	0.000	0.000	0.000	0.000
113	A	118	THR	0	-0.054	-0.035	26.775	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	119	SER	0	-0.004	-0.008	26.963	0.003	0.003	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.016	-0.003	25.217	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	121	SER	0	0.084	0.036	24.977	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.919	-0.967	23.366	-0.076	-0.076	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.977	0.995	22.241	0.191	0.191	0.000	0.000	0.000	0.000
119	A	124	ALA	0	-0.002	-0.015	18.795	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	125	ARG	1	0.943	0.961	18.251	0.082	0.082	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.886	-0.951	19.989	-0.174	-0.174	0.000	0.000	0.000	0.000
122	A	128	GLN	0	0.055	0.031	13.820	-0.111	-0.111	0.000	0.000	0.000	0.000
123	A	129	LYS	1	0.872	0.955	14.987	0.162	0.162	0.000	0.000	0.000	0.000
124	A	130	LYS	1	0.910	0.955	16.392	0.387	0.387	0.000	0.000	0.000	0.000
125	A	131	LEU	0	0.001	0.011	9.174	-0.066	-0.066	0.000	0.000	0.000	0.000
126	A	132	THR	0	-0.051	-0.022	12.075	-0.059	-0.059	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.948	-0.976	13.678	-0.322	-0.322	0.000	0.000	0.000	0.000
128	A	134	TYR	0	0.006	-0.025	12.806	0.008	0.008	0.000	0.000	0.000	0.000
129	A	135	ARG	1	0.855	0.922	6.688	1.132	1.132	0.000	0.000	0.000	0.000
130	A	136	LYS	1	0.880	0.950	10.824	0.245	0.245	0.000	0.000	0.000	0.000
131	A	137	LEU	0	0.001	-0.002	13.716	0.026	0.026	0.000	0.000	0.000	0.000
132	A	138	VAL	0	-0.008	0.015	8.969	0.032	0.032	0.000	0.000	0.000	0.000
133	A	139	LEU	0	-0.005	0.006	9.135	0.042	0.042	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.001	0.010	12.216	0.061	0.061	0.000	0.000	0.000	0.000
135	A	141	SER	0	-0.097	-0.065	13.514	0.019	0.019	0.000	0.000	0.000	0.000
136	A	142	ALA	0	-0.030	-0.006	12.812	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	143	VAL	0	-0.038	-0.018	13.908	0.060	0.060	0.000	0.000	0.000	0.000
138	A	144	SER	0	0.052	0.020	14.699	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	145	PRO	0	-0.015	-0.017	14.058	0.001	0.001	0.000	0.000	0.000	0.000
140	A	146	GLN	0	-0.025	0.006	16.557	0.047	0.047	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.029	-0.024	16.092	0.001	0.001	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.910	-0.948	20.058	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	149	VAL	0	-0.025	-0.008	21.520	0.008	0.008	0.000	0.000	0.000	0.000
144	A	150	GLU	-1	-0.913	-0.971	23.661	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	151	ARG	1	0.923	0.976	25.594	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	152	ARG	1	0.900	0.953	28.135	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	153	SER	0	0.049	0.024	29.743	0.008	0.008	0.000	0.000	0.000	0.000
148	A	154	SER	0	-0.050	-0.031	28.917	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	155	GLY	0	0.041	0.028	31.531	0.005	0.005	0.000	0.000	0.000	0.000
150	A	156	ARG	1	0.918	0.948	33.850	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.871	-0.940	35.996	0.043	0.043	0.000	0.000	0.000	0.000
152	A	158	GLY	0	-0.021	0.000	36.490	0.003	0.003	0.000	0.000	0.000	0.000
153	A	159	GLY	0	0.003	0.010	32.331	0.001	0.001	0.000	0.000	0.000	0.000
154	A	160	MET	0	-0.032	-0.008	29.893	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.926	0.966	23.743	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	162	LEU	0	-0.019	-0.004	23.952	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	163	ARG	1	0.807	0.880	20.459	0.017	0.017	0.000	0.000	0.000	0.000
158	A	164	CYS	0	-0.088	-0.025	17.376	0.015	0.015	0.000	0.000	0.000	0.000
159	A	165	PHE	0	0.015	-0.014	17.841	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	ALA	0	0.048	0.034	14.592	0.010	0.010	0.000	0.000	0.000	0.000
161	A	167	ARG	1	0.893	0.926	16.021	0.067	0.067	0.000	0.000	0.000	0.000
162	A	168	ASP	-1	-0.847	-0.928	17.756	-0.192	-0.192	0.000	0.000	0.000	0.000
163	A	169	TYR	0	-0.068	-0.018	9.756	0.077	0.077	0.000	0.000	0.000	0.000
164	A	170	TYR	0	0.041	0.017	11.809	-0.053	-0.053	0.000	0.000	0.000	0.000
165	A	171	PRO	0	-0.008	-0.014	7.889	0.115	0.115	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.060	0.013	7.493	0.122	0.122	0.000	0.000	0.000	0.000
167	A	173	ASP	-1	-0.899	-0.938	2.055	1.831	-2.515	16.713	-8.535	-3.832	-0.041
168	A	174	LEU	0	-0.030	-0.008	5.366	0.042	0.044	-0.001	-0.002	0.001	0.000
169	A	175	GLU	-1	-0.949	-0.962	7.475	0.873	0.873	0.000	0.000	0.000	0.000
170	A	176	ILE	0	0.019	-0.006	8.700	-0.112	-0.112	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.961	0.957	11.918	-0.536	-0.536	0.000	0.000	0.000	0.000
172	A	178	TRP	0	0.020	0.011	14.512	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	179	TRP	0	-0.030	-0.024	14.670	0.040	0.040	0.000	0.000	0.000	0.000
174	A	180	LYS	1	0.921	0.961	20.342	-0.157	-0.157	0.000	0.000	0.000	0.000
175	A	181	ASP	-1	-0.841	-0.901	24.074	0.151	0.151	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.852	-0.931	26.455	0.154	0.154	0.000	0.000	0.000	0.000
177	A	183	GLY	0	-0.025	-0.011	28.922	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	184	GLY	0	-0.014	-0.013	30.253	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	185	GLY	0	-0.041	-0.011	27.901	0.002	0.002	0.000	0.000	0.000	0.000
180	A	186	GLY	0	0.017	0.015	25.572	0.015	0.015	0.000	0.000	0.000	0.000
181	A	187	ALA	0	-0.033	-0.033	21.126	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	188	LEU	0	0.001	-0.001	21.259	0.035	0.035	0.000	0.000	0.000	0.000
183	A	189	PRO	0	0.005	-0.001	17.150	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	190	GLN	0	-0.047	-0.014	18.701	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	191	THR	0	0.002	-0.001	16.881	0.041	0.041	0.000	0.000	0.000	0.000
186	A	192	SER	0	-0.002	-0.003	15.762	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	193	LYS	1	0.936	0.969	17.396	-0.083	-0.083	0.000	0.000	0.000	0.000
188	A	194	GLN	0	-0.047	-0.035	17.528	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	195	HIS	0	0.055	0.012	8.857	0.037	0.037	0.000	0.000	0.000	0.000
190	A	196	HIS	0	-0.029	0.002	13.768	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	197	ASP	-1	-0.885	-0.934	9.493	-0.186	-0.186	0.000	0.000	0.000	0.000
192	A	198	PRO	0	-0.067	-0.024	8.649	0.055	0.055	0.000	0.000	0.000	0.000
193	A	199	LEU	0	0.009	-0.007	11.764	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	200	PRO	0	0.005	0.003	14.321	0.001	0.001	0.000	0.000	0.000	0.000
195	A	201	SER	0	0.017	-0.026	15.668	0.034	0.034	0.000	0.000	0.000	0.000
196	A	202	GLY	0	-0.046	-0.006	18.668	0.028	0.028	0.000	0.000	0.000	0.000
197	A	203	GLN	0	0.022	-0.011	19.113	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	204	GLY	0	-0.029	-0.012	16.986	0.003	0.003	0.000	0.000	0.000	0.000
199	A	205	LEU	0	-0.083	-0.001	15.104	-0.057	-0.057	0.000	0.000	0.000	0.000
200	A	206	TYR	0	-0.062	-0.071	11.300	0.011	0.011	0.000	0.000	0.000	0.000
201	A	207	GLN	0	0.023	0.019	14.344	0.044	0.044	0.000	0.000	0.000	0.000
202	A	208	LYS	1	0.931	0.985	8.513	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	209	HIS	0	-0.009	-0.014	14.290	0.003	0.003	0.000	0.000	0.000	0.000
204	A	210	ILE	0	0.008	0.033	13.784	0.015	0.015	0.000	0.000	0.000	0.000
205	A	211	ASP	-1	-0.835	-0.906	16.812	0.021	0.021	0.000	0.000	0.000	0.000
206	A	212	VAL	0	-0.002	0.010	19.957	0.025	0.025	0.000	0.000	0.000	0.000
207	A	213	TYR	0	-0.041	-0.034	22.379	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	214	VAL	0	-0.011	0.002	25.987	0.010	0.010	0.000	0.000	0.000	0.000
209	A	215	ASP	-1	-0.841	-0.921	28.443	0.072	0.072	0.000	0.000	0.000	0.000
210	A	216	GLY	0	0.014	0.001	32.168	0.000	0.000	0.000	0.000	0.000	0.000
211	A	217	GLY	0	-0.025	-0.012	34.001	0.002	0.002	0.000	0.000	0.000	0.000
212	A	218	LEU	0	-0.008	-0.002	30.916	0.003	0.003	0.000	0.000	0.000	0.000
213	A	219	GLU	-1	-0.817	-0.935	28.635	0.057	0.057	0.000	0.000	0.000	0.000
214	A	220	HIS	0	-0.003	-0.017	27.707	0.009	0.009	0.000	0.000	0.000	0.000
215	A	221	VAL	0	0.020	0.029	27.261	0.003	0.003	0.000	0.000	0.000	0.000
216	A	222	TYR	0	-0.014	-0.006	23.255	0.014	0.014	0.000	0.000	0.000	0.000
217	A	223	SER	0	-0.026	-0.015	21.532	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	225	ARG	1	0.901	0.942	15.465	-0.237	-0.237	0.000	0.000	0.000	0.000
219	A	226	VAL	0	0.052	0.010	12.354	0.044	0.044	0.000	0.000	0.000	0.000
220	A	227	LYS	1	0.959	0.985	8.481	-0.515	-0.515	0.000	0.000	0.000	0.000
221	A	228	GLY	0	0.054	0.017	7.018	0.084	0.084	0.000	0.000	0.000	0.000
222	A	229	ILE	0	0.039	0.032	6.236	0.116	0.116	0.000	0.000	0.000	0.000
223	A	230	ALA	0	0.017	0.017	8.813	0.113	0.113	0.000	0.000	0.000	0.000
224	A	231	THR	0	-0.019	-0.013	10.955	0.037	0.037	0.000	0.000	0.000	0.000
225	A	232	GLY	0	0.065	0.041	12.406	0.057	0.057	0.000	0.000	0.000	0.000
226	A	233	LEU	0	-0.104	-0.055	7.284	0.067	0.067	0.000	0.000	0.000	0.000
227	A	234	GLU	-1	-0.935	-0.950	10.834	0.106	0.106	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.049	-0.035	13.521	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	236	GLN	0	0.043	0.025	14.592	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	237	ILE	0	-0.004	-0.018	16.522	0.030	0.030	0.000	0.000	0.000	0.000
231	A	238	VAL	0	-0.009	0.010	19.181	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	239	ARG	1	0.886	0.933	21.612	-0.085	-0.085	0.000	0.000	0.000	0.000
233	A	240	TRP	0	-0.014	-0.017	24.499	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	241	LYS	1	0.987	0.985	25.381	0.003	0.003	0.000	0.000	0.000	0.000
235	A	242	GLY	0	-0.012	0.017	29.332	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLY)