FMO DATABASE

FMODB ID: Z69ZN

Calculation Name: 2HQB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HQB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K8W3

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	287
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3978155.568441
FMO2-HF: Nuclear repulsion	3867283.861423
FMO2-HF: Total energy	-110871.707018
FMO2-MP2: Total energy	-111200.086526

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
-5.791	-2.369	1.961	-2.4	-2.984	-0.011

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.028

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	2	VAL	0	0.006	0.007	3.800	0.884	1.674	-0.010	-0.298	-0.482	0.001
4	A	3	GLY	0	0.076	0.043	5.915	0.273	0.273	0.000	0.000	0.000	0.000
5	A	4	LEU	0	-0.078	-0.032	9.414	0.089	0.089	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.019	0.000	12.491	0.042	0.042	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.005	-0.008	15.732	0.020	0.020	0.000	0.000	0.000	0.000
8	A	7	GLH	0	-0.018	-0.012	18.774	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.864	-0.927	22.447	-0.168	-0.168	0.000	0.000	0.000	0.000
10	A	9	THR	0	0.039	0.025	25.668	0.009	0.009	0.000	0.000	0.000	0.000
11	A	10	ILE	0	-0.043	-0.012	22.626	0.004	0.004	0.000	0.000	0.000	0.000
12	A	11	ASH	0	-0.092	-0.064	25.525	0.006	0.006	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.788	-0.868	23.756	-0.142	-0.142	0.000	0.000	0.000	0.000
14	A	13	GLN	0	0.015	-0.008	24.174	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.073	0.013	23.021	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	15	TRP	0	-0.017	0.010	24.128	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.010	-0.008	20.419	0.001	0.001	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.920	0.951	19.947	0.089	0.089	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.953	0.979	19.951	0.087	0.087	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.004	0.013	16.243	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	20	TYR	0	-0.018	-0.008	15.354	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.828	-0.912	15.962	-0.156	-0.156	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.053	0.027	14.701	0.007	0.007	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.045	-0.022	9.631	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.018	-0.018	11.279	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	25	ASN	0	0.036	0.011	12.887	0.013	0.013	0.000	0.000	0.000	0.000
27	A	26	ILE	0	-0.027	0.006	6.926	0.042	0.042	0.000	0.000	0.000	0.000
28	A	27	HIS	0	-0.079	-0.060	8.155	0.119	0.119	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.056	0.008	9.170	0.111	0.111	0.000	0.000	0.000	0.000
30	A	29	ASN	0	-0.056	-0.055	11.578	0.033	0.033	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.074	-0.019	6.150	0.134	0.134	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.932	-0.974	6.355	0.292	0.292	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.060	-0.009	2.412	-0.305	-0.169	1.166	-0.583	-0.720	-0.002
34	A	33	ASP	-1	-0.870	-0.918	5.093	-0.389	-0.230	-0.001	-0.012	-0.146	0.000
35	A	34	VAL	0	-0.045	-0.036	6.495	-0.783	-0.783	0.000	0.000	0.000	0.000
36	A	35	VAL	0	0.000	-0.009	9.026	0.207	0.207	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.024	-0.009	11.513	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.887	-0.939	14.316	-0.408	-0.408	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.901	-0.974	16.886	-0.239	-0.239	0.000	0.000	0.000	0.000
40	A	39	GLY	0	-0.007	0.008	20.117	0.004	0.004	0.000	0.000	0.000	0.000
41	A	40	VAL	0	-0.060	-0.019	18.169	0.017	0.017	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.033	-0.061	21.600	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.054	-0.028	23.804	0.019	0.019	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.744	-0.856	22.861	-0.185	-0.185	0.000	0.000	0.000	0.000
45	A	44	GLN	0	0.019	0.021	22.454	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.837	0.923	22.371	0.166	0.166	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.110	0.055	19.080	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	47	HIS	0	0.018	-0.004	18.099	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.755	0.859	18.664	0.175	0.175	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.906	0.951	16.879	0.293	0.293	0.000	0.000	0.000	0.000
51	A	50	ILE	0	0.038	0.038	13.608	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.877	0.954	13.832	0.202	0.202	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.837	-0.931	14.521	-0.367	-0.367	0.000	0.000	0.000	0.000
54	A	53	LEU	0	0.007	0.015	10.859	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.014	0.016	9.415	-0.157	-0.157	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.987	-0.975	10.503	-0.372	-0.372	0.000	0.000	0.000	0.000
57	A	56	GLY	0	-0.118	-0.067	11.438	0.055	0.055	0.000	0.000	0.000	0.000
58	A	57	GLY	0	-0.031	-0.007	7.851	0.031	0.031	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.004	-0.013	5.868	-0.595	-0.595	0.000	0.000	0.000	0.000
60	A	59	ASN	0	-0.026	-0.021	2.899	-3.244	-1.420	0.792	-1.347	-1.268	-0.010
61	A	60	LEU	0	-0.025	0.004	4.387	0.460	0.578	-0.001	-0.011	-0.107	0.000
62	A	61	ILE	0	0.038	0.014	5.935	-0.142	-0.142	0.000	0.000	0.000	0.000
63	A	62	PHE	0	0.028	0.007	8.077	0.148	0.148	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.032	0.006	11.827	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	64	HIS	1	0.824	0.915	15.576	0.256	0.256	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.079	0.033	17.855	0.010	0.010	0.000	0.000	0.000	0.000
67	A	66	HIS	0	0.054	0.011	20.261	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.038	-0.023	22.803	0.001	0.001	0.000	0.000	0.000	0.000
69	A	68	PHE	0	0.003	-0.003	17.453	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.021	0.040	18.545	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.879	-0.935	19.763	-0.147	-0.147	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.044	-0.016	19.404	0.002	0.002	0.000	0.000	0.000	0.000
73	A	72	PHE	0	0.025	-0.006	14.402	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	73	SER	0	0.046	0.013	17.744	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.107	-0.053	20.305	0.003	0.003	0.000	0.000	0.000	0.000
76	A	75	ILE	0	-0.054	-0.036	16.648	0.001	0.001	0.000	0.000	0.000	0.000
77	A	76	HIS	0	-0.015	-0.002	15.591	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	77	ASN	0	-0.001	0.009	16.164	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.127	-0.050	17.760	0.036	0.036	0.000	0.000	0.000	0.000
80	A	79	TYR	0	0.013	-0.004	12.733	0.016	0.016	0.000	0.000	0.000	0.000
81	A	80	PRO	0	0.001	0.002	12.950	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.944	-0.973	9.449	-0.434	-0.434	0.000	0.000	0.000	0.000
83	A	82	VAL	0	-0.032	-0.006	8.167	-0.183	-0.183	0.000	0.000	0.000	0.000
84	A	83	HIS	0	-0.018	0.003	8.029	0.138	0.138	0.000	0.000	0.000	0.000
85	A	84	PHE	0	-0.037	-0.032	9.259	-0.133	-0.133	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.020	0.022	10.018	0.088	0.088	0.000	0.000	0.000	0.000
87	A	86	SER	0	-0.016	0.000	12.785	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	87	PHE	0	0.083	0.003	15.409	0.017	0.017	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.006	-0.018	18.205	0.009	0.009	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.000	-0.008	20.376	0.011	0.011	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-1.014	-0.995	21.992	-0.086	-0.086	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.012	-0.008	17.469	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.927	0.957	20.943	0.110	0.110	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.017	-0.029	18.942	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.949	-0.977	16.017	-0.040	-0.040	0.000	0.000	0.000	0.000
96	A	95	ASN	0	-0.010	-0.007	11.987	0.059	0.059	0.000	0.000	0.000	0.000
97	A	96	ILE	0	0.009	0.015	12.720	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	97	THR	0	0.040	0.004	13.429	0.030	0.030	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.092	-0.033	15.283	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.033	0.023	13.763	0.021	0.021	0.000	0.000	0.000	0.000
101	A	100	HIS	1	0.870	0.943	18.100	0.094	0.094	0.000	0.000	0.000	0.000
102	A	101	PHE	0	0.014	0.013	19.627	0.003	0.003	0.000	0.000	0.000	0.000
103	A	102	GLU	-1	-0.912	-0.959	23.532	-0.046	-0.046	0.000	0.000	0.000	0.000
104	A	103	GLY	0	0.031	0.007	26.704	0.001	0.001	0.000	0.000	0.000	0.000
105	A	104	TYR	0	-0.113	-0.115	29.602	0.003	0.003	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.045	0.017	30.490	0.002	0.002	0.000	0.000	0.000	0.000
107	A	106	MET	0	0.004	0.005	28.521	0.002	0.002	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.045	0.018	31.768	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	TYR	0	0.082	0.016	34.578	0.003	0.003	0.000	0.000	0.000	0.000
110	A	109	PHE	0	-0.025	-0.048	33.015	0.001	0.001	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.039	0.019	35.613	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	GLY	0	0.026	0.011	36.636	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	MET	0	-0.094	-0.032	39.490	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	VAL	0	0.023	0.012	38.101	0.001	0.001	0.000	0.000	0.000	0.000
115	A	114	ALA	0	-0.021	-0.021	40.602	0.000	0.000	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.018	0.005	42.231	0.000	0.000	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.024	-0.012	44.388	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	MET	0	-0.083	-0.024	43.425	0.002	0.002	0.000	0.000	0.000	0.000
119	A	118	SER	0	-0.091	-0.069	46.174	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.947	-0.969	48.478	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.127	-0.067	51.688	0.001	0.001	0.000	0.000	0.000	0.000
122	A	121	HIS	0	-0.008	-0.004	50.230	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.867	0.954	49.558	0.020	0.020	0.000	0.000	0.000	0.000
124	A	123	VAL	0	0.056	0.045	43.954	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.032	0.006	44.009	0.000	0.000	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.049	-0.018	38.141	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	126	ILE	0	-0.003	0.012	39.506	0.001	0.001	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.008	0.010	35.960	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.026	0.038	34.103	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	PHE	0	-0.024	-0.041	32.401	0.002	0.002	0.000	0.000	0.000	0.000
131	A	130	PRO	0	-0.027	-0.041	36.025	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	TRP	0	-0.043	-0.005	29.446	0.002	0.002	0.000	0.000	0.000	0.000
133	A	132	GLN	0	0.036	0.020	31.909	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.064	0.041	30.410	0.004	0.004	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.831	-0.928	30.628	-0.057	-0.057	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.042	-0.020	33.810	0.003	0.003	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.915	-0.959	36.937	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	137	GLY	0	0.016	-0.007	36.115	0.003	0.003	0.000	0.000	0.000	0.000
139	A	138	PHE	0	0.010	0.048	37.157	0.003	0.003	0.000	0.000	0.000	0.000
140	A	139	VAL	0	-0.013	-0.015	38.680	0.002	0.002	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.837	-0.859	40.103	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.032	0.029	40.492	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	ALA	0	-0.018	-0.011	41.319	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.918	0.969	44.177	0.017	0.017	0.000	0.000	0.000	0.000
145	A	144	TYR	0	-0.045	-0.051	42.604	0.002	0.002	0.000	0.000	0.000	0.000
146	A	145	MET	0	-0.040	-0.017	44.086	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	ASN	0	-0.019	-0.013	46.717	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-1.045	-1.010	48.543	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.001	0.006	47.559	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.987	-0.978	48.108	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	150	ALA	0	0.014	-0.003	44.442	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.072	-0.035	45.969	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.021	0.023	41.035	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.864	0.937	42.650	0.033	0.033	0.000	0.000	0.000	0.000
155	A	154	TYR	0	0.031	0.014	38.444	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	VAL	0	-0.005	0.003	38.044	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	GLY	0	-0.085	-0.045	38.756	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.870	-0.944	32.732	-0.090	-0.090	0.000	0.000	0.000	0.000
159	A	158	TRP	0	0.018	-0.007	30.313	0.004	0.004	0.000	0.000	0.000	0.000
160	A	159	THR	0	-0.020	-0.007	32.192	0.001	0.001	0.000	0.000	0.000	0.000
161	A	160	ASP	-1	-0.896	-0.937	34.631	-0.057	-0.057	0.000	0.000	0.000	0.000
162	A	161	ALA	0	0.027	-0.009	37.997	0.003	0.003	0.000	0.000	0.000	0.000
163	A	162	ASP	-1	-0.937	-0.946	39.388	-0.045	-0.045	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.983	0.995	41.791	0.052	0.052	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.041	-0.021	39.343	0.003	0.003	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.006	-0.005	41.437	0.003	0.003	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.949	-0.967	43.819	-0.040	-0.040	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.042	-0.029	42.075	0.002	0.002	0.000	0.000	0.000	0.000
169	A	168	PHE	0	0.007	0.006	43.714	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	GLN	0	0.006	-0.013	45.440	0.002	0.002	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-1.019	-1.014	48.468	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	171	LEU	0	-0.009	-0.008	44.991	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	GLN	0	0.091	0.057	49.108	0.001	0.001	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.790	0.902	50.480	0.029	0.029	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.949	-0.975	51.452	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	175	GLN	0	-0.110	-0.071	53.041	0.000	0.000	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.018	0.021	46.549	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.686	-0.813	48.206	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	178	VAL	0	-0.034	0.005	42.372	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	PHE	0	0.007	-0.018	41.758	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	TYR	0	-0.016	-0.029	32.563	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	181	PRO	0	0.013	0.001	36.651	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.036	0.024	33.561	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.072	0.015	32.349	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	ASP	-1	-0.879	-0.935	27.594	-0.094	-0.094	0.000	0.000	0.000	0.000
186	A	185	GLY	0	-0.014	-0.019	30.293	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	TYR	0	-0.029	-0.023	31.973	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	HIS	0	-0.015	-0.009	32.778	0.005	0.005	0.000	0.000	0.000	0.000
189	A	188	VAL	0	0.082	0.030	33.090	0.003	0.003	0.000	0.000	0.000	0.000
190	A	189	PRO	0	-0.040	-0.011	35.749	0.004	0.004	0.000	0.000	0.000	0.000
191	A	190	VAL	0	0.037	0.008	38.345	0.003	0.003	0.000	0.000	0.000	0.000
192	A	191	VAL	0	0.030	0.021	36.233	0.003	0.003	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.970	-0.995	38.913	-0.045	-0.045	0.000	0.000	0.000	0.000
194	A	193	ALA	0	-0.011	-0.002	41.138	0.003	0.003	0.000	0.000	0.000	0.000
195	A	194	ILE	0	0.009	0.022	40.679	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	LYS	1	0.929	0.962	40.463	0.037	0.037	0.000	0.000	0.000	0.000
197	A	196	ASP	-1	-1.075	-1.030	44.067	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.024	-0.024	46.896	0.003	0.003	0.000	0.000	0.000	0.000
199	A	198	GLY	0	-0.071	-0.017	47.291	0.002	0.002	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.891	-0.933	46.198	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	200	PHE	0	-0.013	-0.023	43.099	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	201	ALA	0	-0.013	-0.009	39.265	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	202	ILE	0	-0.039	-0.011	35.078	0.002	0.002	0.000	0.000	0.000	0.000
204	A	203	GLY	0	0.028	-0.035	33.386	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	204	TYR	0	-0.016	-0.002	29.719	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	VAL	0	0.006	0.015	25.083	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	206	GLY	0	-0.070	-0.050	25.906	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.801	-0.947	27.667	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	208	GLN	0	-0.055	0.013	29.555	0.005	0.005	0.000	0.000	0.000	0.000
210	A	209	ALA	0	0.037	0.048	32.213	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.938	-0.982	32.165	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.130	-0.046	31.577	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.074	0.020	34.636	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.010	0.010	37.952	0.000	0.000	0.000	0.000	0.000	0.000
215	A	214	SER	0	-0.105	-0.041	39.383	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	THR	0	0.082	0.029	40.730	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	ILE	0	-0.047	-0.017	35.152	0.000	0.000	0.000	0.000	0.000	0.000
218	A	217	LEU	0	0.013	0.027	38.223	0.002	0.002	0.000	0.000	0.000	0.000
219	A	218	THR	0	0.045	-0.002	34.111	0.003	0.003	0.000	0.000	0.000	0.000
220	A	219	SER	0	-0.038	-0.005	31.172	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	220	THR	0	0.039	0.042	30.763	0.003	0.003	0.000	0.000	0.000	0.000
222	A	221	VAL	0	-0.047	-0.022	25.186	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	222	GLN	0	0.073	0.031	23.401	0.011	0.011	0.000	0.000	0.000	0.000
224	A	223	HIS	0	-0.017	-0.020	20.446	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	224	VAL	0	-0.006	-0.007	17.351	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	225	ASP	-1	-0.862	-0.926	16.183	-0.125	-0.125	0.000	0.000	0.000	0.000
227	A	226	ASP	-1	-0.852	-0.944	14.996	-0.062	-0.062	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.051	-0.026	14.953	0.012	0.012	0.000	0.000	0.000	0.000
229	A	228	TYR	0	-0.045	-0.025	11.506	0.020	0.020	0.000	0.000	0.000	0.000
230	A	229	VAL	0	0.043	0.024	10.459	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.020	-0.008	10.344	0.066	0.066	0.000	0.000	0.000	0.000
232	A	231	VAL	0	-0.011	-0.032	10.047	0.067	0.067	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.007	0.000	6.425	0.003	0.003	0.000	0.000	0.000	0.000
234	A	233	LYS	1	0.950	0.991	6.240	0.031	0.031	0.000	0.000	0.000	0.000
235	A	234	ARG	1	0.921	0.951	8.564	0.022	0.022	0.000	0.000	0.000	0.000
236	A	235	PHE	0	0.007	-0.002	3.451	-0.161	0.020	0.007	-0.049	-0.139	0.000
237	A	236	GLN	0	0.004	0.021	3.404	-0.800	-0.586	0.008	-0.100	-0.122	0.000
238	A	237	GLU	-1	-1.006	-1.004	5.890	0.399	0.399	0.000	0.000	0.000	0.000
239	A	238	GLY	0	-0.025	-0.016	7.833	-0.117	-0.117	0.000	0.000	0.000	0.000
240	A	239	LYS	1	0.898	0.955	9.453	-0.243	-0.243	0.000	0.000	0.000	0.000
241	A	240	LEU	0	-0.023	-0.016	9.553	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	241	GLU	-1	-0.960	-0.969	12.000	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	242	SER	0	0.019	0.028	13.930	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	243	GLY	0	-0.013	-0.007	16.085	0.018	0.018	0.000	0.000	0.000	0.000
245	A	244	ASN	0	-0.007	-0.017	17.921	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	245	LEU	0	0.000	0.013	15.742	0.013	0.013	0.000	0.000	0.000	0.000
247	A	246	TYR	0	-0.041	-0.035	19.714	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	247	TYR	0	0.004	0.009	16.321	0.012	0.012	0.000	0.000	0.000	0.000
249	A	248	ASP	-1	-0.730	-0.871	22.159	-0.033	-0.033	0.000	0.000	0.000	0.000
250	A	249	PHE	0	-0.048	-0.036	24.459	0.003	0.003	0.000	0.000	0.000	0.000
251	A	250	GLN	0	-0.019	-0.010	25.880	0.001	0.001	0.000	0.000	0.000	0.000
252	A	251	ASP	-1	-0.905	-0.957	20.611	0.002	0.002	0.000	0.000	0.000	0.000
253	A	252	GLY	0	-0.030	-0.008	20.910	0.006	0.006	0.000	0.000	0.000	0.000
254	A	253	VAL	0	-0.013	0.004	18.281	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	254	VAL	0	0.015	0.006	21.621	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	255	SER	0	-0.025	-0.009	25.133	0.007	0.007	0.000	0.000	0.000	0.000
257	A	256	LEU	0	-0.012	-0.007	28.108	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	257	GLY	0	-0.014	-0.006	30.485	0.002	0.002	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-1.003	-0.985	31.620	-0.017	-0.017	0.000	0.000	0.000	0.000
260	A	259	PHE	0	0.000	-0.011	33.660	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	260	SER	0	0.040	0.035	37.182	0.001	0.001	0.000	0.000	0.000	0.000
262	A	261	SER	0	-0.077	-0.050	39.848	0.002	0.002	0.000	0.000	0.000	0.000
263	A	262	VAL	0	-0.022	-0.017	42.437	0.002	0.002	0.000	0.000	0.000	0.000
264	A	263	VAL	0	-0.015	-0.002	40.927	0.001	0.001	0.000	0.000	0.000	0.000
265	A	264	PRO	0	0.018	0.009	43.666	0.001	0.001	0.000	0.000	0.000	0.000
266	A	265	ASP	-1	-0.946	-1.003	42.650	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	266	GLU	-1	-0.872	-0.932	43.359	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	267	VAL	0	-0.032	-0.013	42.369	0.000	0.000	0.000	0.000	0.000	0.000
269	A	268	ARG	1	0.876	0.950	39.017	0.007	0.007	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.893	-0.934	39.643	0.003	0.003	0.000	0.000	0.000	0.000
271	A	270	GLN	0	0.034	0.034	40.159	0.001	0.001	0.000	0.000	0.000	0.000
272	A	271	ILE	0	0.007	0.001	36.326	0.000	0.000	0.000	0.000	0.000	0.000
273	A	272	THR	0	-0.036	-0.031	34.719	0.000	0.000	0.000	0.000	0.000	0.000
274	A	273	ASP	-1	-0.899	-0.938	35.569	0.009	0.009	0.000	0.000	0.000	0.000
275	A	274	ALA	0	-0.048	-0.018	37.416	0.001	0.001	0.000	0.000	0.000	0.000
276	A	275	ILE	0	-0.013	-0.007	31.658	0.000	0.000	0.000	0.000	0.000	0.000
277	A	276	SER	0	0.022	-0.001	32.740	0.001	0.001	0.000	0.000	0.000	0.000
278	A	277	THR	0	-0.047	-0.024	33.723	0.003	0.003	0.000	0.000	0.000	0.000
279	A	278	TYR	0	-0.088	-0.044	29.991	0.002	0.002	0.000	0.000	0.000	0.000
280	A	279	ILE	0	-0.023	-0.009	28.701	0.000	0.000	0.000	0.000	0.000	0.000
281	A	280	GLN	0	-0.100	-0.047	30.347	0.004	0.004	0.000	0.000	0.000	0.000
282	A	281	THR	0	-0.105	-0.052	32.765	0.001	0.001	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.043	0.036	33.096	0.000	0.000	0.000	0.000	0.000	0.000
284	A	283	GLN	0	-0.103	-0.070	33.926	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	284	PHE	0	0.045	0.030	33.717	0.001	0.001	0.000	0.000	0.000	0.000
286	A	285	PRO	0	0.007	0.023	38.727	0.001	0.001	0.000	0.000	0.000	0.000
287	A	286	HIS	0	-0.034	-0.015	41.110	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)