FMO DATABASE

FMODB ID: 179NZ

Calculation Name: 4OZX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OZX

Chain ID: A

ChEMBL ID:

UniProt ID: Q59478

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	285
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4027526.507523
FMO2-HF: Nuclear repulsion	3918450.04147
FMO2-HF: Total energy	-109076.466053
FMO2-MP2: Total energy	-109398.521913

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:23:PRO)

Summations of interaction energy for fragment #1(A:23:PRO)

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.
-18.744	-12.027	3.123	-4.714	-5.126	-0.023

Interaction energy analysis for fragmet #1(A:23:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / 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	25	PRO	0	0.002	-0.003	3.855	-2.218	-0.295	-0.020	-0.972	-0.931	0.004
4	A	26	GLY	0	0.011	0.005	7.134	-0.028	-0.028	0.000	0.000	0.000	0.000
5	A	27	ASP	-1	-0.816	-0.901	2.350	-7.774	-5.267	2.888	-2.893	-2.502	-0.030
6	A	28	LYS	1	0.872	0.954	6.058	0.655	0.655	0.000	0.000	0.000	0.000
7	A	29	PHE	0	-0.074	-0.030	8.047	0.179	0.179	0.000	0.000	0.000	0.000
8	A	30	GLU	-1	-0.750	-0.846	11.121	-0.192	-0.192	0.000	0.000	0.000	0.000
9	A	31	LEU	0	-0.028	-0.030	10.503	0.066	0.066	0.000	0.000	0.000	0.000
10	A	32	SER	0	0.018	-0.023	13.877	0.052	0.052	0.000	0.000	0.000	0.000
11	A	33	GLY	0	-0.101	-0.040	16.096	0.024	0.024	0.000	0.000	0.000	0.000
12	A	34	TRP	0	0.022	0.013	16.215	0.020	0.020	0.000	0.000	0.000	0.000
13	A	35	SER	0	0.010	0.014	17.010	0.001	0.001	0.000	0.000	0.000	0.000
14	A	36	LEU	0	0.007	0.009	12.691	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	37	SER	0	-0.034	-0.016	16.738	0.007	0.007	0.000	0.000	0.000	0.000
16	A	38	VAL	0	0.043	0.009	14.302	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	39	PRO	0	-0.019	0.011	17.786	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	40	VAL	0	-0.005	-0.013	16.975	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	41	ASP	-1	-0.806	-0.919	20.320	0.173	0.173	0.000	0.000	0.000	0.000
20	A	42	SER	0	-0.031	-0.046	18.632	0.002	0.002	0.000	0.000	0.000	0.000
21	A	43	ASP	-1	-0.906	-0.948	21.322	0.181	0.181	0.000	0.000	0.000	0.000
22	A	44	ASN	0	-0.088	-0.044	24.667	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	45	ASP	-1	-0.783	-0.855	26.893	0.107	0.107	0.000	0.000	0.000	0.000
24	A	46	GLY	0	-0.060	-0.025	27.555	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	47	LYS	1	0.724	0.836	25.967	-0.134	-0.134	0.000	0.000	0.000	0.000
26	A	48	ALA	0	-0.022	-0.008	21.593	0.013	0.013	0.000	0.000	0.000	0.000
27	A	49	ASP	-1	-0.750	-0.838	17.935	0.328	0.328	0.000	0.000	0.000	0.000
28	A	50	GLN	0	-0.077	-0.048	19.712	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	51	ILE	0	-0.033	-0.008	13.236	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	52	LYS	1	0.948	0.956	16.692	-0.172	-0.172	0.000	0.000	0.000	0.000
31	A	53	GLU	-1	-0.690	-0.845	16.042	0.038	0.038	0.000	0.000	0.000	0.000
32	A	54	LYS	1	0.868	0.923	14.832	0.016	0.016	0.000	0.000	0.000	0.000
33	A	55	THR	0	-0.034	-0.006	13.034	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	56	LEU	0	-0.003	0.002	11.104	0.055	0.055	0.000	0.000	0.000	0.000
35	A	57	ALA	0	0.001	-0.009	10.092	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	58	ALA	0	-0.016	-0.001	9.753	-0.110	-0.110	0.000	0.000	0.000	0.000
37	A	59	GLY	0	0.045	0.038	6.238	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	60	TYR	0	-0.019	-0.008	6.455	0.567	0.567	0.000	0.000	0.000	0.000
39	A	61	ARG	1	0.897	0.923	3.094	-9.127	-7.444	0.195	-0.711	-1.168	0.003
40	A	62	ASN	0	-0.025	-0.025	7.803	0.047	0.047	0.000	0.000	0.000	0.000
41	A	63	SER	0	0.034	-0.007	9.145	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	64	ASP	-1	-0.885	-0.905	10.107	0.572	0.572	0.000	0.000	0.000	0.000
43	A	65	PHE	0	0.006	-0.015	12.798	-0.132	-0.132	0.000	0.000	0.000	0.000
44	A	66	PHE	0	-0.001	0.016	9.561	-0.149	-0.149	0.000	0.000	0.000	0.000
45	A	67	THR	0	0.023	0.018	6.502	0.293	0.293	0.000	0.000	0.000	0.000
46	A	68	LEU	0	-0.010	0.004	3.163	-0.816	-0.246	0.061	-0.128	-0.503	0.000
47	A	69	SER	0	0.021	0.009	4.611	0.055	0.089	-0.001	-0.010	-0.022	0.000
48	A	70	ASP	-1	-0.851	-0.931	6.356	-0.350	-0.350	0.000	0.000	0.000	0.000
49	A	71	ALA	0	-0.043	-0.014	7.440	-0.073	-0.073	0.000	0.000	0.000	0.000
50	A	72	GLY	0	-0.012	-0.006	7.343	0.003	0.003	0.000	0.000	0.000	0.000
51	A	73	GLY	0	-0.001	-0.017	8.380	0.006	0.006	0.000	0.000	0.000	0.000
52	A	74	MET	0	-0.020	-0.002	8.682	0.016	0.016	0.000	0.000	0.000	0.000
53	A	75	VAL	0	-0.010	0.007	9.066	0.022	0.022	0.000	0.000	0.000	0.000
54	A	76	PHE	0	0.012	-0.002	11.290	0.089	0.089	0.000	0.000	0.000	0.000
55	A	77	LYS	1	0.885	0.928	14.195	-0.465	-0.465	0.000	0.000	0.000	0.000
56	A	78	ALA	0	0.013	-0.005	16.302	0.029	0.029	0.000	0.000	0.000	0.000
57	A	79	PRO	0	0.036	0.026	19.189	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	80	ILE	0	-0.021	0.025	22.181	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	81	SER	0	-0.062	-0.024	25.397	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	82	GLY	0	0.059	0.025	23.206	0.021	0.021	0.000	0.000	0.000	0.000
61	A	83	ALA	0	-0.014	0.008	22.779	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	84	LYS	1	0.839	0.919	24.297	-0.157	-0.157	0.000	0.000	0.000	0.000
63	A	85	THR	0	0.024	0.018	23.293	0.000	0.000	0.000	0.000	0.000	0.000
64	A	86	SER	0	0.019	0.001	25.633	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	87	LYS	1	0.913	0.942	29.353	-0.118	-0.118	0.000	0.000	0.000	0.000
66	A	88	ASN	0	0.018	0.031	31.810	0.000	0.000	0.000	0.000	0.000	0.000
67	A	89	THR	0	0.006	-0.001	28.012	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	90	THR	0	0.021	0.013	30.963	0.002	0.002	0.000	0.000	0.000	0.000
69	A	91	TYR	0	-0.025	-0.006	27.667	0.000	0.000	0.000	0.000	0.000	0.000
70	A	92	THR	0	-0.003	-0.018	22.712	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	93	ARG	1	0.816	0.892	20.653	-0.132	-0.132	0.000	0.000	0.000	0.000
72	A	94	SER	0	-0.001	-0.011	14.834	0.019	0.019	0.000	0.000	0.000	0.000
73	A	95	GLU	-1	-0.765	-0.856	17.669	0.059	0.059	0.000	0.000	0.000	0.000
74	A	96	LEU	0	0.027	0.022	14.156	0.013	0.013	0.000	0.000	0.000	0.000
75	A	97	ARG	1	0.822	0.889	18.223	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	98	GLU	-1	-0.701	-0.828	20.438	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	99	MET	0	-0.079	-0.010	20.423	0.016	0.016	0.000	0.000	0.000	0.000
78	A	100	LEU	0	-0.017	0.001	21.831	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	101	ARG	1	0.807	0.894	22.482	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	102	LYS	1	0.871	0.930	19.039	0.116	0.116	0.000	0.000	0.000	0.000
81	A	103	GLY	0	0.027	0.009	20.252	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	104	ASP	-1	-0.864	-0.902	21.184	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	105	THR	0	-0.016	-0.028	23.957	0.004	0.004	0.000	0.000	0.000	0.000
84	A	106	SER	0	-0.058	-0.030	26.338	0.005	0.005	0.000	0.000	0.000	0.000
85	A	107	ILE	0	-0.020	0.002	27.299	0.001	0.001	0.000	0.000	0.000	0.000
86	A	108	ALA	0	0.041	0.018	28.007	0.005	0.005	0.000	0.000	0.000	0.000
87	A	109	THR	0	0.031	0.005	25.621	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	110	GLN	0	0.000	0.025	27.791	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	111	GLY	0	0.065	0.034	30.928	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	112	VAL	0	-0.033	-0.012	32.822	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	113	SER	0	0.006	0.000	30.347	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	114	ARG	1	0.899	0.909	29.520	0.022	0.022	0.000	0.000	0.000	0.000
93	A	115	ASN	0	-0.021	-0.037	24.824	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	116	ASN	0	-0.028	-0.008	26.564	0.003	0.003	0.000	0.000	0.000	0.000
95	A	117	TRP	0	-0.033	-0.017	27.510	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	118	VAL	0	0.021	0.011	31.427	0.005	0.005	0.000	0.000	0.000	0.000
97	A	119	LEU	0	0.038	0.025	34.736	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	120	SER	0	-0.046	-0.073	37.036	0.002	0.002	0.000	0.000	0.000	0.000
99	A	121	SER	0	-0.021	-0.025	39.213	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	122	ALA	0	0.014	0.025	39.538	0.002	0.002	0.000	0.000	0.000	0.000
101	A	123	PRO	0	0.034	0.018	41.504	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	124	LEU	0	0.039	0.011	41.615	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	125	SER	0	-0.011	-0.037	41.679	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	126	GLU	-1	-0.773	-0.864	38.790	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	127	GLN	0	-0.020	-0.018	37.118	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	128	LYS	1	0.949	0.980	36.620	0.018	0.018	0.000	0.000	0.000	0.000
107	A	129	LYS	1	0.823	0.916	36.754	0.001	0.001	0.000	0.000	0.000	0.000
108	A	130	ALA	0	0.001	0.018	33.149	0.000	0.000	0.000	0.000	0.000	0.000
109	A	131	GLY	0	0.000	0.015	29.363	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	132	GLY	0	-0.038	-0.026	29.516	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	133	VAL	0	0.006	0.005	31.348	0.006	0.006	0.000	0.000	0.000	0.000
112	A	134	ASP	-1	-0.716	-0.812	33.590	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	135	GLY	0	-0.021	-0.015	29.826	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	136	THR	0	-0.034	-0.008	27.408	0.004	0.004	0.000	0.000	0.000	0.000
115	A	137	LEU	0	-0.018	0.006	21.626	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	138	GLU	-1	-0.795	-0.883	23.017	-0.078	-0.078	0.000	0.000	0.000	0.000
117	A	139	ALA	0	0.002	0.002	19.496	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	140	THR	0	-0.015	0.006	18.268	0.002	0.002	0.000	0.000	0.000	0.000
119	A	141	LEU	0	-0.047	-0.017	16.967	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	142	SER	0	0.034	0.026	16.654	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	143	VAL	0	0.013	0.004	17.932	0.013	0.013	0.000	0.000	0.000	0.000
122	A	144	ASP	-1	-0.752	-0.842	15.503	0.068	0.068	0.000	0.000	0.000	0.000
123	A	145	HIS	1	0.838	0.911	18.899	-0.136	-0.136	0.000	0.000	0.000	0.000
124	A	146	VAL	0	0.005	0.013	21.158	0.002	0.002	0.000	0.000	0.000	0.000
125	A	147	THR	0	-0.006	0.015	24.138	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	148	THR	0	-0.039	-0.038	26.471	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	149	THR	0	-0.015	-0.014	28.996	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	150	GLY	0	0.082	0.032	30.796	0.005	0.005	0.000	0.000	0.000	0.000
129	A	151	VAL	0	-0.026	-0.008	33.453	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	152	ASN	0	0.038	-0.003	35.138	0.003	0.003	0.000	0.000	0.000	0.000
131	A	153	TRP	0	0.052	0.047	36.226	0.000	0.000	0.000	0.000	0.000	0.000
132	A	154	GLN	0	-0.051	-0.031	32.264	0.006	0.006	0.000	0.000	0.000	0.000
133	A	155	VAL	0	-0.013	0.008	30.681	0.003	0.003	0.000	0.000	0.000	0.000
134	A	156	GLY	0	0.111	0.056	28.214	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	157	ARG	1	0.802	0.906	27.956	-0.069	-0.069	0.000	0.000	0.000	0.000
136	A	158	VAL	0	-0.007	-0.005	21.960	0.012	0.012	0.000	0.000	0.000	0.000
137	A	159	ILE	0	-0.038	-0.001	24.990	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	160	ILE	0	0.041	0.009	21.705	0.012	0.012	0.000	0.000	0.000	0.000
139	A	161	GLY	0	0.026	0.020	21.730	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	162	GLN	0	-0.065	-0.047	24.126	0.002	0.002	0.000	0.000	0.000	0.000
141	A	163	ILE	0	-0.011	-0.002	26.548	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	164	HIS	0	-0.037	-0.017	28.686	0.009	0.009	0.000	0.000	0.000	0.000
143	A	165	ALA	0	0.041	0.013	30.323	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	166	ASN	0	-0.014	-0.014	32.503	0.003	0.003	0.000	0.000	0.000	0.000
145	A	167	ASN	0	-0.059	-0.035	34.406	0.002	0.002	0.000	0.000	0.000	0.000
146	A	168	ASP	-1	-0.796	-0.871	34.811	0.028	0.028	0.000	0.000	0.000	0.000
147	A	169	GLU	-1	-0.848	-0.917	31.010	0.049	0.049	0.000	0.000	0.000	0.000
148	A	170	PRO	0	-0.008	0.007	32.717	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	171	ILE	0	-0.024	-0.008	29.693	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	172	ARG	1	0.770	0.877	28.976	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	173	LEU	0	0.006	-0.004	25.699	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	174	TYR	0	0.015	-0.011	26.729	0.008	0.008	0.000	0.000	0.000	0.000
153	A	175	TYR	0	0.007	-0.010	25.184	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	176	ARG	1	0.720	0.826	27.297	-0.042	-0.042	0.000	0.000	0.000	0.000
155	A	177	LYS	1	0.912	0.978	26.853	-0.062	-0.062	0.000	0.000	0.000	0.000
156	A	178	LEU	0	-0.004	0.015	29.598	0.008	0.008	0.000	0.000	0.000	0.000
157	A	179	PRO	0	-0.008	-0.022	30.720	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	180	HIS	0	0.030	0.011	31.518	0.004	0.004	0.000	0.000	0.000	0.000
159	A	181	HIS	0	-0.063	-0.011	32.297	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	182	GLN	0	-0.037	-0.044	30.119	0.009	0.009	0.000	0.000	0.000	0.000
161	A	183	LYS	1	0.756	0.861	28.696	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	184	GLY	0	0.003	-0.007	28.835	0.004	0.004	0.000	0.000	0.000	0.000
163	A	185	SER	0	-0.013	-0.023	29.780	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	186	VAL	0	-0.020	-0.014	27.996	0.004	0.004	0.000	0.000	0.000	0.000
165	A	187	TYR	0	0.000	0.011	30.396	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	188	PHE	0	0.013	-0.008	30.880	0.002	0.002	0.000	0.000	0.000	0.000
167	A	189	ALA	0	0.014	0.026	32.632	0.000	0.000	0.000	0.000	0.000	0.000
168	A	190	HIS	0	0.012	-0.014	33.776	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	191	GLU	-1	-0.739	-0.864	35.975	0.031	0.031	0.000	0.000	0.000	0.000
170	A	192	PRO	0	-0.023	0.008	37.907	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	193	ARG	1	0.870	0.956	39.050	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	194	LYS	1	0.850	0.900	37.487	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	195	GLY	0	-0.007	-0.004	42.408	0.000	0.000	0.000	0.000	0.000	0.000
174	A	196	PHE	0	-0.054	-0.027	43.808	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	197	GLY	0	-0.009	-0.005	45.198	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	198	ASP	-1	-0.909	-0.946	43.950	0.021	0.021	0.000	0.000	0.000	0.000
177	A	199	GLU	-1	-0.837	-0.911	36.410	0.032	0.032	0.000	0.000	0.000	0.000
178	A	200	GLN	0	0.008	0.024	39.823	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	201	TRP	0	-0.044	-0.038	33.968	0.002	0.002	0.000	0.000	0.000	0.000
180	A	202	TYR	0	-0.036	-0.036	36.130	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	203	GLU	-1	-0.809	-0.907	35.313	0.018	0.018	0.000	0.000	0.000	0.000
182	A	204	MET	0	-0.093	-0.038	32.662	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	205	ILE	0	0.022	0.023	30.094	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	206	GLY	0	0.032	0.017	33.473	0.004	0.004	0.000	0.000	0.000	0.000
185	A	207	THR	0	-0.031	-0.012	35.612	0.000	0.000	0.000	0.000	0.000	0.000
186	A	208	LEU	0	0.005	-0.001	34.511	0.003	0.003	0.000	0.000	0.000	0.000
187	A	209	GLN	0	0.008	0.032	35.567	0.007	0.007	0.000	0.000	0.000	0.000
188	A	210	PRO	0	0.029	0.017	36.738	0.001	0.001	0.000	0.000	0.000	0.000
189	A	211	SER	0	0.012	-0.018	37.801	0.004	0.004	0.000	0.000	0.000	0.000
190	A	212	HIS	0	0.001	-0.022	39.001	0.000	0.000	0.000	0.000	0.000	0.000
191	A	213	GLY	0	0.049	0.035	40.649	0.000	0.000	0.000	0.000	0.000	0.000
192	A	214	ASN	0	-0.005	0.000	43.061	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	215	GLN	0	-0.012	-0.010	41.068	0.002	0.002	0.000	0.000	0.000	0.000
194	A	216	THR	0	0.035	0.026	42.802	0.002	0.002	0.000	0.000	0.000	0.000
195	A	217	ALA	0	-0.035	-0.003	42.155	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	218	ALA	0	0.027	0.001	41.209	0.003	0.003	0.000	0.000	0.000	0.000
197	A	219	PRO	0	-0.020	0.009	37.949	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	220	THR	0	0.076	0.028	39.237	0.002	0.002	0.000	0.000	0.000	0.000
199	A	221	GLU	-1	-0.748	-0.845	33.285	0.022	0.022	0.000	0.000	0.000	0.000
200	A	222	PRO	0	-0.022	0.001	32.787	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	223	GLU	-1	-0.793	-0.889	34.021	0.006	0.006	0.000	0.000	0.000	0.000
202	A	224	ALA	0	-0.030	-0.019	34.696	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	225	GLY	0	0.001	-0.005	31.488	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	226	ILE	0	-0.028	0.002	24.928	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	227	ALA	0	0.038	0.020	26.052	0.008	0.008	0.000	0.000	0.000	0.000
206	A	228	LEU	0	-0.028	-0.011	22.287	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	229	GLY	0	0.010	0.004	19.481	0.000	0.000	0.000	0.000	0.000	0.000
208	A	230	GLU	-1	-0.842	-0.904	20.415	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	231	THR	0	-0.022	-0.016	19.129	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	232	PHE	0	-0.027	-0.019	21.040	0.000	0.000	0.000	0.000	0.000	0.000
211	A	233	SER	0	0.029	-0.016	21.417	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	234	TYR	0	-0.052	-0.042	21.667	0.005	0.005	0.000	0.000	0.000	0.000
213	A	235	ARG	1	0.873	0.924	24.469	0.044	0.044	0.000	0.000	0.000	0.000
214	A	236	ILE	0	-0.008	0.003	26.169	0.007	0.007	0.000	0.000	0.000	0.000
215	A	237	ASP	-1	-0.784	-0.849	28.622	-0.041	-0.041	0.000	0.000	0.000	0.000
216	A	238	ALA	0	0.009	0.003	31.381	0.006	0.006	0.000	0.000	0.000	0.000
217	A	239	THR	0	0.036	0.000	33.921	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	240	GLY	0	0.046	0.021	36.594	0.002	0.002	0.000	0.000	0.000	0.000
219	A	241	ASN	0	0.014	0.005	38.564	0.002	0.002	0.000	0.000	0.000	0.000
220	A	242	LYS	1	0.877	0.953	39.258	0.015	0.015	0.000	0.000	0.000	0.000
221	A	243	LEU	0	0.050	0.039	32.799	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	244	THR	0	-0.017	-0.016	33.834	0.001	0.001	0.000	0.000	0.000	0.000
223	A	245	VAL	0	0.024	0.020	29.972	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	246	THR	0	-0.058	-0.036	29.962	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	247	LEU	0	0.000	0.006	27.580	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	248	MET	0	-0.014	0.011	26.367	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	249	ARG	1	0.785	0.845	25.951	0.017	0.017	0.000	0.000	0.000	0.000
228	A	250	GLU	-1	-0.872	-0.927	24.812	-0.088	-0.088	0.000	0.000	0.000	0.000
229	A	251	GLY	0	0.011	0.006	27.566	0.005	0.005	0.000	0.000	0.000	0.000
230	A	252	ARG	1	0.874	0.943	29.695	0.027	0.027	0.000	0.000	0.000	0.000
231	A	253	PRO	0	0.010	0.013	31.833	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	254	ASP	-1	-0.843	-0.938	31.260	-0.046	-0.046	0.000	0.000	0.000	0.000
233	A	255	VAL	0	-0.016	-0.003	32.063	0.003	0.003	0.000	0.000	0.000	0.000
234	A	256	VAL	0	0.003	-0.007	32.741	0.000	0.000	0.000	0.000	0.000	0.000
235	A	257	LYS	1	0.872	0.934	34.955	0.005	0.005	0.000	0.000	0.000	0.000
236	A	258	THR	0	0.009	-0.009	35.765	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	259	VAL	0	-0.006	0.000	37.771	0.002	0.002	0.000	0.000	0.000	0.000
238	A	260	ASP	-1	-0.820	-0.881	39.738	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	261	MET	0	0.000	0.009	36.281	0.003	0.003	0.000	0.000	0.000	0.000
240	A	262	SER	0	-0.068	-0.061	41.241	0.001	0.001	0.000	0.000	0.000	0.000
241	A	263	LYS	1	0.889	0.933	43.880	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	264	SER	0	-0.030	-0.029	40.806	0.001	0.001	0.000	0.000	0.000	0.000
243	A	265	GLY	0	0.082	0.051	41.707	0.002	0.002	0.000	0.000	0.000	0.000
244	A	266	TYR	0	-0.042	-0.066	36.507	0.001	0.001	0.000	0.000	0.000	0.000
245	A	267	SER	0	-0.017	-0.014	38.641	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	268	GLU	-1	-0.909	-0.950	41.229	0.001	0.001	0.000	0.000	0.000	0.000
247	A	269	ALA	0	0.003	-0.015	41.206	0.000	0.000	0.000	0.000	0.000	0.000
248	A	270	GLY	0	-0.019	-0.008	39.603	0.002	0.002	0.000	0.000	0.000	0.000
249	A	271	GLN	0	-0.018	-0.002	37.496	0.004	0.004	0.000	0.000	0.000	0.000
250	A	272	TYR	0	-0.050	-0.029	30.917	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	273	LEU	0	-0.005	0.001	31.360	0.005	0.005	0.000	0.000	0.000	0.000
252	A	274	TYR	0	-0.006	-0.012	25.601	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	275	PHE	0	0.011	-0.001	24.197	0.004	0.004	0.000	0.000	0.000	0.000
254	A	276	LYS	1	0.772	0.879	21.278	-0.083	-0.083	0.000	0.000	0.000	0.000
255	A	277	ALA	0	0.013	0.012	19.516	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	278	GLY	0	0.020	0.019	17.293	0.010	0.010	0.000	0.000	0.000	0.000
257	A	279	VAL	0	-0.028	-0.012	17.882	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	280	TYR	0	0.039	0.017	20.133	0.023	0.023	0.000	0.000	0.000	0.000
259	A	281	ASN	0	0.026	0.015	23.232	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	282	GLN	0	0.029	0.020	24.951	0.008	0.008	0.000	0.000	0.000	0.000
261	A	283	ASN	0	-0.022	-0.048	28.135	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	284	LYS	1	0.898	0.942	28.692	-0.072	-0.072	0.000	0.000	0.000	0.000
263	A	285	THR	0	-0.018	-0.012	31.200	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	286	GLY	0	0.055	0.028	30.340	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	287	LYS	1	0.846	0.895	25.747	-0.165	-0.165	0.000	0.000	0.000	0.000
266	A	288	PRO	0	0.020	-0.004	26.987	0.007	0.007	0.000	0.000	0.000	0.000
267	A	289	ASP	-1	-0.772	-0.869	22.479	0.203	0.203	0.000	0.000	0.000	0.000
268	A	290	ASP	-1	-0.733	-0.839	22.597	0.140	0.140	0.000	0.000	0.000	0.000
269	A	291	TYR	0	-0.025	-0.021	18.131	0.003	0.003	0.000	0.000	0.000	0.000
270	A	292	VAL	0	-0.032	0.009	20.743	-0.020	-0.020	0.000	0.000	0.000	0.000
271	A	293	GLN	0	-0.026	-0.045	14.703	0.065	0.065	0.000	0.000	0.000	0.000
272	A	294	ALA	0	0.011	0.018	16.426	-0.026	-0.026	0.000	0.000	0.000	0.000
273	A	295	THR	0	-0.010	-0.011	11.517	0.037	0.037	0.000	0.000	0.000	0.000
274	A	296	PHE	0	-0.023	-0.018	13.367	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	297	TYR	0	0.049	0.014	12.567	-0.050	-0.050	0.000	0.000	0.000	0.000
276	A	298	ARG	1	0.834	0.898	13.973	0.080	0.080	0.000	0.000	0.000	0.000
277	A	299	LEU	0	0.013	0.005	16.071	0.033	0.033	0.000	0.000	0.000	0.000
278	A	300	LYS	1	0.912	0.965	17.361	0.125	0.125	0.000	0.000	0.000	0.000
279	A	301	ALA	0	0.069	0.050	20.139	0.014	0.014	0.000	0.000	0.000	0.000
280	A	302	THR	0	-0.070	-0.042	23.036	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	303	HIS	1	0.794	0.853	25.946	0.049	0.049	0.000	0.000	0.000	0.000
282	A	304	GLY	0	0.051	0.042	29.450	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	305	ALA	0	0.008	-0.004	32.805	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	306	GLN	0	-0.011	-0.005	29.976	0.005	0.005	0.000	0.000	0.000	0.000
285	A	307	ARG	1	0.787	0.878	28.913	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:PRO)