FMO DATABASE

FMODB ID: 3941L

Calculation Name: 5FYA-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 5FYA

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9HYQ6

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	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3124392.764237
FMO2-HF: Nuclear repulsion	3030407.022117
FMO2-HF: Total energy	-93985.742119
FMO2-MP2: Total energy	-94260.145302

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.
-9.688	-3.681	0.688	-2.871	-3.826	-0.015

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 : -0.011 / q_NPA : -0.018

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	ILE	0	0.054	0.022	3.727	-0.562	1.225	-0.008	-0.687	-1.093	0.003
4	A	26	GLY	0	-0.014	0.008	5.603	0.642	0.642	0.000	0.000	0.000	0.000
5	A	27	LEU	0	-0.015	-0.020	8.968	0.004	0.004	0.000	0.000	0.000	0.000
6	A	28	VAL	0	-0.010	-0.007	11.905	0.121	0.121	0.000	0.000	0.000	0.000
7	A	29	LEU	0	-0.019	-0.001	14.710	0.019	0.019	0.000	0.000	0.000	0.000
8	A	30	SER	0	0.026	0.007	18.070	0.035	0.035	0.000	0.000	0.000	0.000
9	A	31	GLY	0	0.043	0.024	20.805	0.000	0.000	0.000	0.000	0.000	0.000
10	A	32	GLY	0	-0.044	-0.023	24.304	0.002	0.002	0.000	0.000	0.000	0.000
11	A	33	ALA	0	0.014	-0.011	27.353	0.002	0.002	0.000	0.000	0.000	0.000
12	A	34	ALA	0	0.019	0.018	28.688	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	35	ARG	1	0.838	0.900	27.021	0.197	0.197	0.000	0.000	0.000	0.000
14	A	36	GLY	0	0.033	0.021	24.483	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	37	LEU	0	0.020	0.002	24.192	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	38	ALA	0	-0.012	-0.005	23.558	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	39	HIS	0	-0.003	-0.017	20.169	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	40	ILE	0	0.019	0.018	19.715	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	41	GLY	0	0.017	0.013	20.641	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	42	VAL	0	-0.026	-0.017	15.615	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	43	LEU	0	0.004	0.001	15.797	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	44	LYS	1	0.886	0.945	16.715	0.280	0.280	0.000	0.000	0.000	0.000
23	A	45	ALA	0	-0.010	-0.008	16.956	0.006	0.006	0.000	0.000	0.000	0.000
24	A	46	LEU	0	-0.022	-0.010	11.348	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	47	ASP	-1	-0.829	-0.925	13.161	-0.737	-0.737	0.000	0.000	0.000	0.000
26	A	48	GLU	-1	-0.971	-0.960	15.129	-0.361	-0.361	0.000	0.000	0.000	0.000
27	A	49	GLN	0	-0.066	-0.045	12.760	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	50	GLY	0	-0.022	0.003	12.041	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	51	ILE	0	-0.041	-0.017	7.340	-0.194	-0.194	0.000	0.000	0.000	0.000
30	A	52	GLN	0	-0.016	-0.015	7.661	0.033	0.033	0.000	0.000	0.000	0.000
31	A	53	ILE	0	-0.005	0.003	7.368	-0.526	-0.526	0.000	0.000	0.000	0.000
32	A	54	ASP	-1	-0.853	-0.932	5.899	-3.155	-3.155	0.000	0.000	0.000	0.000
33	A	55	ALA	0	-0.022	-0.021	9.222	0.327	0.327	0.000	0.000	0.000	0.000
34	A	56	ILE	0	0.003	0.026	11.703	-0.103	-0.103	0.000	0.000	0.000	0.000
35	A	57	ALA	0	0.009	0.002	14.430	0.098	0.098	0.000	0.000	0.000	0.000
36	A	58	GLY	0	0.018	0.009	16.547	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	59	THR	0	-0.005	-0.017	19.676	0.030	0.030	0.000	0.000	0.000	0.000
38	A	60	SER	0	0.066	0.037	23.108	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	61	MET	0	0.000	0.010	25.333	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	62	GLY	0	0.018	0.017	21.511	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	63	ALA	0	-0.035	-0.029	20.931	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	64	VAL	0	-0.007	-0.010	22.635	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	65	VAL	0	-0.009	-0.005	20.668	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	66	GLY	0	0.039	0.013	18.998	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	67	GLY	0	0.024	0.010	19.292	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	68	LEU	0	-0.026	-0.018	21.660	0.009	0.009	0.000	0.000	0.000	0.000
47	A	69	TYR	0	0.004	0.000	14.672	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	70	ALA	0	0.005	0.015	17.776	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	71	SER	0	-0.118	-0.074	18.757	0.028	0.028	0.000	0.000	0.000	0.000
50	A	72	GLY	0	0.010	-0.007	20.348	0.030	0.030	0.000	0.000	0.000	0.000
51	A	73	TYR	0	-0.080	-0.036	21.350	0.012	0.012	0.000	0.000	0.000	0.000
52	A	74	THR	0	0.022	0.005	20.719	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	75	PRO	0	0.072	0.020	18.667	0.036	0.036	0.000	0.000	0.000	0.000
54	A	76	ALA	0	0.012	0.007	21.608	0.026	0.026	0.000	0.000	0.000	0.000
55	A	77	GLU	-1	-0.918	-0.962	24.703	-0.228	-0.228	0.000	0.000	0.000	0.000
56	A	78	LEU	0	0.024	0.010	21.791	0.019	0.019	0.000	0.000	0.000	0.000
57	A	79	GLU	-1	-0.910	-0.953	25.564	-0.251	-0.251	0.000	0.000	0.000	0.000
58	A	80	ARG	1	0.906	0.953	27.056	0.224	0.224	0.000	0.000	0.000	0.000
59	A	81	ILE	0	0.040	0.022	28.005	0.012	0.012	0.000	0.000	0.000	0.000
60	A	82	ALA	0	-0.018	-0.015	28.441	0.011	0.011	0.000	0.000	0.000	0.000
61	A	83	LEU	0	-0.084	-0.058	30.460	0.013	0.013	0.000	0.000	0.000	0.000
62	A	84	GLU	-1	-0.976	-0.974	32.886	-0.149	-0.149	0.000	0.000	0.000	0.000
63	A	85	MET	0	-0.033	-0.007	33.397	0.009	0.009	0.000	0.000	0.000	0.000
64	A	86	ASP	-1	-0.920	-0.957	35.422	-0.112	-0.112	0.000	0.000	0.000	0.000
65	A	87	TRP	0	-0.003	-0.030	30.571	0.002	0.002	0.000	0.000	0.000	0.000
66	A	88	GLN	0	-0.069	-0.044	37.516	0.003	0.003	0.000	0.000	0.000	0.000
67	A	89	GLN	0	0.007	0.030	40.875	0.001	0.001	0.000	0.000	0.000	0.000
68	A	90	ALA	0	-0.004	0.007	37.806	0.005	0.005	0.000	0.000	0.000	0.000
69	A	127	LEU	0	-0.002	-0.016	46.998	0.001	0.001	0.000	0.000	0.000	0.000
70	A	128	PRO	0	0.019	0.007	45.735	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	129	LEU	0	0.085	0.047	43.699	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	130	GLY	0	0.046	0.030	41.302	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	131	VAL	0	-0.004	-0.009	40.632	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	132	ILE	0	-0.007	0.002	41.864	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	133	GLN	0	0.024	0.008	39.200	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	134	GLY	0	0.024	0.017	37.358	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	135	GLN	0	-0.043	-0.028	37.462	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	136	ASN	0	0.015	0.000	38.881	0.000	0.000	0.000	0.000	0.000	0.000
79	A	137	LEU	0	-0.006	0.014	31.761	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	138	ALA	0	-0.015	-0.022	34.309	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	139	MET	0	-0.016	-0.003	35.046	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	140	VAL	0	0.021	0.017	32.789	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	141	LEU	0	-0.007	-0.011	28.890	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	142	GLU	-1	-0.875	-0.962	31.202	-0.137	-0.137	0.000	0.000	0.000	0.000
85	A	143	SER	0	-0.077	-0.026	33.098	0.000	0.000	0.000	0.000	0.000	0.000
86	A	144	LEU	0	0.009	0.009	29.453	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	145	LEU	0	0.015	0.029	25.691	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	146	VAL	0	0.054	0.048	29.173	0.004	0.004	0.000	0.000	0.000	0.000
89	A	147	HIS	0	-0.012	-0.014	24.449	0.028	0.028	0.000	0.000	0.000	0.000
90	A	148	THR	0	-0.049	-0.031	24.940	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	149	SER	0	0.014	0.005	27.560	0.008	0.008	0.000	0.000	0.000	0.000
92	A	150	ASP	-1	-0.953	-0.967	28.898	-0.110	-0.110	0.000	0.000	0.000	0.000
93	A	151	ASN	0	-0.033	-0.022	22.978	0.005	0.005	0.000	0.000	0.000	0.000
94	A	152	ARG	1	0.839	0.914	26.041	0.112	0.112	0.000	0.000	0.000	0.000
95	A	153	ASP	-1	-0.861	-0.936	21.038	-0.141	-0.141	0.000	0.000	0.000	0.000
96	A	154	PHE	0	0.034	0.015	20.430	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	155	ASP	-1	-0.778	-0.880	16.751	-0.309	-0.309	0.000	0.000	0.000	0.000
98	A	156	LYS	1	0.817	0.911	17.038	0.079	0.079	0.000	0.000	0.000	0.000
99	A	157	LEU	0	-0.053	-0.003	18.897	0.024	0.024	0.000	0.000	0.000	0.000
100	A	158	ALA	0	0.009	0.010	17.646	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	159	ILE	0	0.010	0.007	12.779	-0.048	-0.048	0.000	0.000	0.000	0.000
102	A	160	PRO	0	-0.018	0.012	12.928	0.060	0.060	0.000	0.000	0.000	0.000
103	A	161	PHE	0	0.031	0.015	15.305	-0.062	-0.062	0.000	0.000	0.000	0.000
104	A	162	ARG	1	0.789	0.858	17.257	0.356	0.356	0.000	0.000	0.000	0.000
105	A	163	ALA	0	0.013	0.019	19.302	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	164	VAL	0	0.005	0.004	21.009	0.027	0.027	0.000	0.000	0.000	0.000
107	A	165	SER	0	0.029	0.014	23.794	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	166	THR	0	-0.050	-0.042	27.487	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	167	ASP	-1	-0.777	-0.865	30.085	-0.083	-0.083	0.000	0.000	0.000	0.000
110	A	168	ILE	0	-0.045	-0.025	32.828	0.003	0.003	0.000	0.000	0.000	0.000
111	A	169	ALA	0	-0.030	-0.011	35.711	0.005	0.005	0.000	0.000	0.000	0.000
112	A	170	THR	0	-0.056	-0.048	33.899	0.003	0.003	0.000	0.000	0.000	0.000
113	A	171	GLY	0	-0.018	-0.005	33.253	0.003	0.003	0.000	0.000	0.000	0.000
114	A	172	GLU	-1	-0.895	-0.932	30.046	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	173	LYS	1	0.898	0.950	21.210	0.187	0.187	0.000	0.000	0.000	0.000
116	A	174	VAL	0	-0.013	-0.003	26.952	0.010	0.010	0.000	0.000	0.000	0.000
117	A	175	VAL	0	0.002	0.003	20.417	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	176	PHE	0	-0.021	-0.014	23.689	0.019	0.019	0.000	0.000	0.000	0.000
119	A	177	ARG	1	1.026	0.995	20.553	0.086	0.086	0.000	0.000	0.000	0.000
120	A	178	LYS	1	0.944	0.966	22.001	0.090	0.090	0.000	0.000	0.000	0.000
121	A	179	GLY	0	-0.037	-0.004	24.910	0.002	0.002	0.000	0.000	0.000	0.000
122	A	180	HIS	0	0.051	0.011	28.259	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	181	LEU	0	0.075	0.034	23.379	0.002	0.002	0.000	0.000	0.000	0.000
124	A	182	PRO	0	0.053	0.035	26.991	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	183	GLN	0	-0.010	-0.011	29.593	0.003	0.003	0.000	0.000	0.000	0.000
126	A	184	ALA	0	0.009	0.017	26.020	0.002	0.002	0.000	0.000	0.000	0.000
127	A	185	ILE	0	0.001	0.006	24.381	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	186	ARG	1	0.945	0.968	27.064	0.121	0.121	0.000	0.000	0.000	0.000
129	A	187	ALA	0	-0.012	0.008	29.534	0.005	0.005	0.000	0.000	0.000	0.000
130	A	188	SER	0	-0.007	-0.018	25.391	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	189	MET	0	-0.040	-0.008	27.704	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	190	SER	0	-0.031	-0.026	29.502	0.010	0.010	0.000	0.000	0.000	0.000
133	A	191	ILE	0	-0.025	-0.005	31.181	0.006	0.006	0.000	0.000	0.000	0.000
134	A	192	PRO	0	0.069	0.029	33.639	0.008	0.008	0.000	0.000	0.000	0.000
135	A	193	ALA	0	-0.066	-0.039	36.838	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	194	VAL	0	-0.033	0.002	36.269	0.002	0.002	0.000	0.000	0.000	0.000
137	A	195	PHE	0	-0.034	-0.027	33.686	0.003	0.003	0.000	0.000	0.000	0.000
138	A	196	ALA	0	-0.062	-0.030	37.527	0.002	0.002	0.000	0.000	0.000	0.000
139	A	197	PRO	0	0.015	0.002	36.222	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	198	VAL	0	-0.026	0.000	33.879	0.005	0.005	0.000	0.000	0.000	0.000
141	A	199	GLU	-1	-0.949	-0.970	35.385	-0.073	-0.073	0.000	0.000	0.000	0.000
142	A	200	ILE	0	-0.033	-0.021	30.990	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	201	ASP	-1	-0.951	-0.971	31.788	-0.087	-0.087	0.000	0.000	0.000	0.000
144	A	202	GLY	0	-0.013	-0.005	34.968	0.004	0.004	0.000	0.000	0.000	0.000
145	A	203	ARG	1	0.822	0.898	31.898	0.085	0.085	0.000	0.000	0.000	0.000
146	A	204	LEU	0	0.019	0.017	35.570	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	205	LEU	0	-0.027	-0.026	30.552	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	206	VAL	0	0.009	-0.002	32.219	0.002	0.002	0.000	0.000	0.000	0.000
149	A	207	ASP	-1	-0.833	-0.917	28.846	-0.167	-0.167	0.000	0.000	0.000	0.000
150	A	208	GLY	0	0.061	0.033	26.047	0.009	0.009	0.000	0.000	0.000	0.000
151	A	209	GLY	0	0.013	0.015	26.252	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	210	MET	0	0.013	-0.012	27.275	0.003	0.003	0.000	0.000	0.000	0.000
153	A	211	VAL	0	-0.044	-0.031	26.151	0.010	0.010	0.000	0.000	0.000	0.000
154	A	212	ASP	-1	-0.863	-0.944	21.000	-0.250	-0.250	0.000	0.000	0.000	0.000
155	A	213	ASN	0	-0.005	-0.002	22.688	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	214	ILE	0	-0.018	-0.015	17.547	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	215	PRO	0	0.045	0.043	17.823	0.001	0.001	0.000	0.000	0.000	0.000
158	A	216	VAL	0	0.037	-0.007	13.031	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	217	ASP	-1	-0.821	-0.931	13.671	-0.290	-0.290	0.000	0.000	0.000	0.000
160	A	218	VAL	0	-0.044	-0.001	15.521	0.020	0.020	0.000	0.000	0.000	0.000
161	A	219	ALA	0	0.033	0.002	11.654	0.003	0.003	0.000	0.000	0.000	0.000
162	A	220	ARG	1	0.802	0.895	10.371	0.338	0.338	0.000	0.000	0.000	0.000
163	A	221	ASP	-1	-0.929	-0.950	11.665	-0.135	-0.135	0.000	0.000	0.000	0.000
164	A	222	MET	0	-0.198	-0.083	12.251	0.047	0.047	0.000	0.000	0.000	0.000
165	A	223	GLY	0	-0.028	-0.010	9.828	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	224	VAL	0	-0.074	-0.023	6.464	0.059	0.059	0.000	0.000	0.000	0.000
167	A	225	ASP	-1	-0.877	-0.938	2.889	-2.299	0.592	0.509	-1.834	-1.567	-0.016
168	A	226	VAL	0	-0.068	-0.023	2.734	-0.099	0.487	0.169	-0.175	-0.580	-0.001
169	A	227	VAL	0	-0.030	-0.008	5.417	-0.247	-0.247	0.000	0.000	0.000	0.000
170	A	228	ILE	0	0.024	0.013	8.231	0.116	0.116	0.000	0.000	0.000	0.000
171	A	229	VAL	0	0.008	-0.006	10.607	0.061	0.061	0.000	0.000	0.000	0.000
172	A	230	VAL	0	0.014	0.011	14.063	0.040	0.040	0.000	0.000	0.000	0.000
173	A	231	ASP	-1	-0.810	-0.926	17.292	-0.256	-0.256	0.000	0.000	0.000	0.000
174	A	232	ILE	0	-0.028	-0.012	20.410	0.017	0.017	0.000	0.000	0.000	0.000
175	A	233	GLY	0	0.004	0.017	23.631	0.027	0.027	0.000	0.000	0.000	0.000
176	A	234	ASN	0	-0.003	-0.020	25.813	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	235	PRO	0	-0.053	-0.015	28.913	0.010	0.010	0.000	0.000	0.000	0.000
178	A	236	LEU	0	0.012	0.001	31.800	0.004	0.004	0.000	0.000	0.000	0.000
179	A	237	ARG	1	0.921	0.941	34.884	0.108	0.108	0.000	0.000	0.000	0.000
180	A	238	ASP	-1	-0.856	-0.932	38.290	-0.099	-0.099	0.000	0.000	0.000	0.000
181	A	239	ARG	1	0.968	0.963	41.112	0.069	0.069	0.000	0.000	0.000	0.000
182	A	240	LYS	1	0.894	0.952	42.026	0.099	0.099	0.000	0.000	0.000	0.000
183	A	241	ASP	-1	-0.902	-0.936	41.341	-0.098	-0.098	0.000	0.000	0.000	0.000
184	A	242	LEU	0	-0.060	-0.020	40.306	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	243	SER	0	0.000	0.013	44.155	0.004	0.004	0.000	0.000	0.000	0.000
186	A	244	THR	0	-0.008	-0.011	45.551	0.003	0.003	0.000	0.000	0.000	0.000
187	A	245	VAL	0	0.059	0.010	45.583	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	246	LEU	0	0.031	0.018	41.179	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	247	ASP	-1	-0.818	-0.902	41.237	-0.096	-0.096	0.000	0.000	0.000	0.000
190	A	248	VAL	0	-0.014	-0.003	40.572	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	249	MET	0	-0.028	-0.019	40.496	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	250	ASN	0	0.064	0.023	37.202	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	251	GLN	0	0.026	0.033	35.947	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	252	SER	0	-0.038	-0.021	35.969	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	253	ILE	0	0.089	0.033	32.789	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	254	THR	0	-0.037	-0.004	31.623	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	255	LEU	0	-0.051	-0.031	31.169	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	256	MET	0	-0.022	0.009	31.208	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	257	THR	0	0.004	-0.015	26.882	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	258	ARG	1	0.868	0.962	26.670	0.137	0.137	0.000	0.000	0.000	0.000
201	A	259	LYS	1	1.002	1.016	26.695	0.092	0.092	0.000	0.000	0.000	0.000
202	A	260	ASN	0	-0.018	-0.002	24.556	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	261	SER	0	0.030	-0.016	22.555	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	262	GLU	-1	-0.961	-0.978	21.779	-0.165	-0.165	0.000	0.000	0.000	0.000
205	A	263	ALA	0	-0.043	-0.022	22.280	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	264	GLN	0	0.021	0.005	18.038	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	265	LEU	0	0.006	0.019	17.739	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	266	ALA	0	-0.051	-0.016	17.944	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	267	THR	0	-0.062	-0.037	16.483	0.009	0.009	0.000	0.000	0.000	0.000
210	A	268	LEU	0	-0.031	0.002	12.643	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	269	LYS	1	0.912	0.946	9.180	0.312	0.312	0.000	0.000	0.000	0.000
212	A	270	PRO	0	-0.001	-0.015	11.217	-0.083	-0.083	0.000	0.000	0.000	0.000
213	A	271	GLY	0	0.004	0.001	7.469	0.077	0.077	0.000	0.000	0.000	0.000
214	A	272	ASP	-1	-0.741	-0.865	7.627	-0.952	-0.952	0.000	0.000	0.000	0.000
215	A	273	VAL	0	-0.042	-0.015	9.122	0.121	0.121	0.000	0.000	0.000	0.000
216	A	274	LEU	0	-0.024	-0.003	11.485	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	275	ILE	0	0.002	0.003	13.870	0.038	0.038	0.000	0.000	0.000	0.000
218	A	276	GLN	0	-0.034	-0.026	17.168	0.016	0.016	0.000	0.000	0.000	0.000
219	A	277	PRO	0	-0.007	0.001	20.214	0.026	0.026	0.000	0.000	0.000	0.000
220	A	278	PRO	0	-0.005	0.011	22.946	0.022	0.022	0.000	0.000	0.000	0.000
221	A	279	LEU	0	0.040	0.007	25.543	0.011	0.011	0.000	0.000	0.000	0.000
222	A	280	SER	0	-0.057	-0.035	28.660	0.011	0.011	0.000	0.000	0.000	0.000
223	A	281	GLY	0	0.022	0.008	31.558	0.003	0.003	0.000	0.000	0.000	0.000
224	A	282	TYR	0	-0.028	-0.004	30.959	0.008	0.008	0.000	0.000	0.000	0.000
225	A	283	GLY	0	0.039	0.021	32.792	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	284	THR	0	0.001	-0.017	32.339	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	285	THR	0	0.060	0.016	33.060	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	286	ASP	-1	-0.905	-0.950	34.436	-0.139	-0.139	0.000	0.000	0.000	0.000
229	A	287	PHE	0	0.035	0.004	31.626	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	288	GLY	0	0.027	0.030	35.062	0.000	0.000	0.000	0.000	0.000	0.000
231	A	289	ARG	1	0.837	0.925	33.901	0.159	0.159	0.000	0.000	0.000	0.000
232	A	290	VAL	0	0.067	0.032	29.947	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	291	PRO	0	0.039	0.019	29.709	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	292	GLN	0	0.034	0.008	29.243	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	293	LEU	0	-0.033	-0.008	28.045	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	294	ILE	0	0.023	0.021	24.399	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	295	ASP	-1	-0.822	-0.925	24.146	-0.275	-0.275	0.000	0.000	0.000	0.000
238	A	296	ALA	0	-0.054	-0.023	24.638	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	297	GLY	0	0.016	0.004	21.696	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	298	TYR	0	-0.031	-0.013	20.079	-0.029	-0.029	0.000	0.000	0.000	0.000
241	A	299	ARG	1	0.876	0.942	20.279	0.221	0.221	0.000	0.000	0.000	0.000
242	A	300	ALA	0	-0.038	-0.018	20.450	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	301	THR	0	0.038	0.014	14.777	-0.027	-0.027	0.000	0.000	0.000	0.000
244	A	302	THR	0	0.008	0.001	16.147	-0.043	-0.043	0.000	0.000	0.000	0.000
245	A	303	VAL	0	-0.081	-0.038	18.075	0.003	0.003	0.000	0.000	0.000	0.000
246	A	304	LEU	0	-0.024	-0.007	14.383	0.023	0.023	0.000	0.000	0.000	0.000
247	A	305	ALA	0	0.045	0.030	13.683	-0.068	-0.068	0.000	0.000	0.000	0.000
248	A	306	ALA	0	-0.040	-0.017	13.045	-0.046	-0.046	0.000	0.000	0.000	0.000
249	A	307	ARG	1	0.901	0.961	7.574	0.814	0.814	0.000	0.000	0.000	0.000
250	A	308	LEU	0	-0.008	-0.018	9.262	-0.098	-0.098	0.000	0.000	0.000	0.000
251	A	309	ALA	0	0.026	0.021	8.132	-0.268	-0.268	0.000	0.000	0.000	0.000
252	A	310	GLU	-1	-1.021	-1.000	7.188	-0.535	-0.535	0.000	0.000	0.000	0.000
253	A	311	LEU	0	-0.067	-0.019	3.711	-1.015	-0.272	0.018	-0.175	-0.586	-0.001

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