FMO DATABASE

FMODB ID: 94212

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3134848.460071
FMO2-HF: Nuclear repulsion	3040861.523404
FMO2-HF: Total energy	-93986.936667
FMO2-MP2: Total energy	-94261.275159

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.
-9.1	-3.532	1.486	-2.895	-4.158	-0.018

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 : -0.015 / q_NPA : -0.025

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	0.023	0.010	3.865	-0.566	1.056	-0.004	-0.648	-0.970	0.001
4	A	26	GLY	0	0.010	0.009	5.516	0.641	0.641	0.000	0.000	0.000	0.000
5	A	27	LEU	0	-0.018	-0.010	8.841	-0.034	-0.034	0.000	0.000	0.000	0.000
6	A	28	VAL	0	-0.011	-0.001	11.916	0.105	0.105	0.000	0.000	0.000	0.000
7	A	29	LEU	0	-0.006	0.006	14.745	0.016	0.016	0.000	0.000	0.000	0.000
8	A	30	SER	0	0.016	-0.001	18.179	0.029	0.029	0.000	0.000	0.000	0.000
9	A	31	GLY	0	0.035	0.021	20.985	0.005	0.005	0.000	0.000	0.000	0.000
10	A	32	GLY	0	-0.020	-0.010	24.458	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	33	ALA	0	0.037	-0.009	27.620	0.001	0.001	0.000	0.000	0.000	0.000
12	A	34	ALA	0	0.008	0.015	28.624	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	35	ARG	1	0.805	0.876	27.139	0.179	0.179	0.000	0.000	0.000	0.000
14	A	36	GLY	0	0.031	0.019	24.482	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	37	LEU	0	0.027	0.003	24.139	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	38	ALA	0	-0.004	0.003	23.728	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	39	HIS	0	-0.010	-0.022	20.152	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	40	ILE	0	0.008	0.012	19.928	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	41	GLY	0	-0.002	0.006	21.320	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	42	VAL	0	-0.024	-0.021	15.753	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	43	LEU	0	0.018	0.008	15.999	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	44	LYS	1	0.820	0.893	17.179	0.242	0.242	0.000	0.000	0.000	0.000
23	A	45	ALA	0	0.016	0.003	17.404	0.001	0.001	0.000	0.000	0.000	0.000
24	A	46	LEU	0	-0.016	-0.008	11.352	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	47	ASP	-1	-0.795	-0.887	13.530	-0.617	-0.617	0.000	0.000	0.000	0.000
26	A	48	GLU	-1	-0.953	-0.943	15.708	-0.311	-0.311	0.000	0.000	0.000	0.000
27	A	49	GLN	0	-0.049	-0.042	13.038	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	50	GLY	0	-0.009	0.006	12.598	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	51	ILE	0	-0.054	-0.029	7.884	-0.130	-0.130	0.000	0.000	0.000	0.000
30	A	52	GLN	0	-0.017	-0.014	7.990	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	53	ILE	0	-0.008	-0.002	8.108	-0.410	-0.410	0.000	0.000	0.000	0.000
32	A	54	ASP	-1	-0.807	-0.889	6.202	-2.398	-2.398	0.000	0.000	0.000	0.000
33	A	55	ALA	0	-0.020	-0.017	9.602	0.282	0.282	0.000	0.000	0.000	0.000
34	A	56	ILE	0	-0.003	0.005	11.584	-0.102	-0.102	0.000	0.000	0.000	0.000
35	A	57	ALA	0	0.013	-0.002	14.323	0.086	0.086	0.000	0.000	0.000	0.000
36	A	58	GLY	0	0.028	0.008	16.483	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	59	THR	0	-0.022	-0.023	19.566	0.024	0.024	0.000	0.000	0.000	0.000
38	A	60	SER	0	0.034	0.004	23.141	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	61	MET	0	-0.025	-0.006	25.521	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	62	GLY	0	0.015	0.015	21.543	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	63	ALA	0	-0.029	-0.016	20.993	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	64	VAL	0	-0.002	-0.013	22.674	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	65	VAL	0	-0.020	-0.011	20.934	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	66	GLY	0	0.042	0.017	19.031	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	67	GLY	0	0.025	0.006	19.537	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	68	LEU	0	-0.037	-0.022	21.935	0.012	0.012	0.000	0.000	0.000	0.000
47	A	69	TYR	0	-0.029	-0.026	14.994	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	70	ALA	0	0.011	0.018	18.331	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	71	SER	0	-0.101	-0.071	19.337	0.029	0.029	0.000	0.000	0.000	0.000
50	A	72	GLY	0	0.019	0.006	20.825	0.029	0.029	0.000	0.000	0.000	0.000
51	A	73	TYR	0	-0.097	-0.037	21.854	0.008	0.008	0.000	0.000	0.000	0.000
52	A	74	THR	0	0.026	-0.024	21.338	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	75	PRO	0	0.047	0.012	19.201	0.031	0.031	0.000	0.000	0.000	0.000
54	A	76	ALA	0	0.013	0.008	22.184	0.019	0.019	0.000	0.000	0.000	0.000
55	A	77	GLU	-1	-0.897	-0.919	25.344	-0.191	-0.191	0.000	0.000	0.000	0.000
56	A	78	LEU	0	0.007	0.007	21.965	0.014	0.014	0.000	0.000	0.000	0.000
57	A	79	GLU	-1	-0.842	-0.905	25.857	-0.224	-0.224	0.000	0.000	0.000	0.000
58	A	80	ARG	1	0.894	0.953	27.414	0.180	0.180	0.000	0.000	0.000	0.000
59	A	81	ILE	0	0.065	0.029	28.294	0.010	0.010	0.000	0.000	0.000	0.000
60	A	82	ALA	0	-0.028	-0.023	28.791	0.009	0.009	0.000	0.000	0.000	0.000
61	A	83	LEU	0	-0.061	-0.036	30.844	0.009	0.009	0.000	0.000	0.000	0.000
62	A	84	GLU	-1	-0.925	-0.962	33.134	-0.136	-0.136	0.000	0.000	0.000	0.000
63	A	85	MET	0	-0.029	0.006	33.936	0.011	0.011	0.000	0.000	0.000	0.000
64	A	86	ASP	-1	-0.829	-0.921	35.970	-0.102	-0.102	0.000	0.000	0.000	0.000
65	A	87	TRP	0	-0.004	-0.037	30.385	0.002	0.002	0.000	0.000	0.000	0.000
66	A	88	GLN	0	-0.105	-0.046	37.471	0.003	0.003	0.000	0.000	0.000	0.000
67	A	89	GLN	0	-0.023	0.009	41.003	0.002	0.002	0.000	0.000	0.000	0.000
68	A	90	ALA	0	-0.046	-0.012	37.617	0.005	0.005	0.000	0.000	0.000	0.000
69	A	127	LEU	0	0.006	-0.007	46.268	0.001	0.001	0.000	0.000	0.000	0.000
70	A	128	PRO	0	0.015	0.001	45.876	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	129	LEU	0	0.066	0.040	43.770	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	130	GLY	0	0.061	0.037	41.306	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	131	VAL	0	-0.018	-0.016	40.537	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	132	ILE	0	0.013	0.015	41.671	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	133	GLN	0	0.016	-0.002	39.044	0.000	0.000	0.000	0.000	0.000	0.000
76	A	134	GLY	0	0.046	0.022	37.240	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	135	GLN	0	-0.037	-0.029	37.443	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	136	ASN	0	-0.007	-0.019	38.764	0.000	0.000	0.000	0.000	0.000	0.000
79	A	137	LEU	0	-0.007	0.007	31.565	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	138	ALA	0	-0.014	-0.010	33.993	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	139	MET	0	-0.014	-0.007	34.931	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	140	VAL	0	0.021	0.015	32.719	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	141	LEU	0	0.014	0.007	28.685	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	142	GLU	-1	-0.825	-0.930	31.229	-0.123	-0.123	0.000	0.000	0.000	0.000
85	A	143	SER	0	-0.061	-0.033	33.396	0.002	0.002	0.000	0.000	0.000	0.000
86	A	144	LEU	0	-0.019	0.005	29.630	0.000	0.000	0.000	0.000	0.000	0.000
87	A	145	LEU	0	0.033	0.034	26.033	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	146	VAL	0	0.044	0.050	29.635	0.003	0.003	0.000	0.000	0.000	0.000
89	A	147	HIS	0	-0.047	-0.015	25.064	0.025	0.025	0.000	0.000	0.000	0.000
90	A	148	THR	0	-0.018	-0.023	25.434	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	149	SER	0	-0.021	-0.036	28.344	0.003	0.003	0.000	0.000	0.000	0.000
92	A	150	ASP	-1	-0.937	-0.955	29.364	-0.094	-0.094	0.000	0.000	0.000	0.000
93	A	151	ASN	0	0.002	0.004	23.358	0.006	0.006	0.000	0.000	0.000	0.000
94	A	152	ARG	1	0.805	0.884	26.735	0.098	0.098	0.000	0.000	0.000	0.000
95	A	153	ASP	-1	-0.826	-0.908	21.222	-0.123	-0.123	0.000	0.000	0.000	0.000
96	A	154	PHE	0	0.038	0.013	20.579	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	155	ASP	-1	-0.768	-0.843	16.787	-0.315	-0.315	0.000	0.000	0.000	0.000
98	A	156	LYS	1	0.790	0.880	17.720	0.101	0.101	0.000	0.000	0.000	0.000
99	A	157	LEU	0	-0.038	0.001	19.629	0.026	0.026	0.000	0.000	0.000	0.000
100	A	158	ALA	0	-0.002	0.000	18.315	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	159	ILE	0	0.016	0.015	13.137	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	160	PRO	0	-0.039	-0.002	13.426	0.044	0.044	0.000	0.000	0.000	0.000
103	A	161	PHE	0	0.032	0.022	15.224	-0.062	-0.062	0.000	0.000	0.000	0.000
104	A	162	ARG	1	0.765	0.830	17.092	0.343	0.343	0.000	0.000	0.000	0.000
105	A	163	ALA	0	0.025	0.029	19.203	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	164	VAL	0	-0.029	-0.014	21.005	0.020	0.020	0.000	0.000	0.000	0.000
107	A	165	SER	0	0.035	0.014	23.856	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	166	THR	0	-0.057	-0.041	27.427	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	167	ASP	-1	-0.787	-0.883	30.053	-0.082	-0.082	0.000	0.000	0.000	0.000
110	A	168	ILE	0	-0.048	-0.035	32.823	0.002	0.002	0.000	0.000	0.000	0.000
111	A	169	ALA	0	-0.041	-0.016	35.891	0.004	0.004	0.000	0.000	0.000	0.000
112	A	170	THR	0	-0.065	-0.072	33.805	0.003	0.003	0.000	0.000	0.000	0.000
113	A	171	GLY	0	0.001	0.007	33.054	0.002	0.002	0.000	0.000	0.000	0.000
114	A	172	GLU	-1	-0.829	-0.850	29.732	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	173	LYS	1	0.863	0.933	20.884	0.207	0.207	0.000	0.000	0.000	0.000
116	A	174	VAL	0	-0.023	-0.010	26.560	0.007	0.007	0.000	0.000	0.000	0.000
117	A	175	VAL	0	0.014	0.009	20.132	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	176	PHE	0	-0.017	-0.015	23.439	0.016	0.016	0.000	0.000	0.000	0.000
119	A	177	ARG	1	1.020	0.986	20.892	0.098	0.098	0.000	0.000	0.000	0.000
120	A	178	LYS	1	0.856	0.918	22.472	0.099	0.099	0.000	0.000	0.000	0.000
121	A	179	GLY	0	-0.055	-0.023	25.482	0.000	0.000	0.000	0.000	0.000	0.000
122	A	180	HIS	0	0.043	0.003	28.117	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	181	LEU	0	0.080	0.044	23.390	0.001	0.001	0.000	0.000	0.000	0.000
124	A	182	PRO	0	0.028	0.027	27.112	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	183	GLN	0	-0.015	-0.027	29.612	0.001	0.001	0.000	0.000	0.000	0.000
126	A	184	ALA	0	0.012	0.017	26.297	0.002	0.002	0.000	0.000	0.000	0.000
127	A	185	ILE	0	0.001	0.014	24.347	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	186	ARG	1	0.892	0.941	27.177	0.108	0.108	0.000	0.000	0.000	0.000
129	A	187	ALA	0	-0.011	0.003	29.791	0.003	0.003	0.000	0.000	0.000	0.000
130	A	188	SER	0	-0.011	-0.022	25.353	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	189	MET	0	-0.039	-0.009	27.710	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	190	SER	0	-0.008	-0.014	29.534	0.010	0.010	0.000	0.000	0.000	0.000
133	A	191	ILE	0	-0.019	-0.017	30.250	0.005	0.005	0.000	0.000	0.000	0.000
134	A	192	PRO	0	0.068	0.021	33.411	0.006	0.006	0.000	0.000	0.000	0.000
135	A	193	ALA	0	-0.040	-0.020	36.798	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	194	VAL	0	-0.045	-0.003	35.997	0.003	0.003	0.000	0.000	0.000	0.000
137	A	195	PHE	0	-0.013	-0.007	33.540	0.002	0.002	0.000	0.000	0.000	0.000
138	A	196	ALA	0	-0.055	-0.026	37.757	0.002	0.002	0.000	0.000	0.000	0.000
139	A	197	PRO	0	-0.006	-0.010	36.256	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	198	VAL	0	-0.035	0.000	33.750	0.004	0.004	0.000	0.000	0.000	0.000
141	A	199	GLU	-1	-0.925	-0.965	35.737	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	200	ILE	0	-0.022	-0.016	30.682	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	201	ASP	-1	-0.882	-0.920	31.239	-0.089	-0.089	0.000	0.000	0.000	0.000
144	A	202	GLY	0	0.018	0.020	34.717	0.004	0.004	0.000	0.000	0.000	0.000
145	A	203	ARG	1	0.758	0.845	31.511	0.087	0.087	0.000	0.000	0.000	0.000
146	A	204	LEU	0	0.015	0.005	35.341	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	205	LEU	0	-0.028	-0.015	30.414	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	206	VAL	0	-0.004	-0.007	32.321	0.003	0.003	0.000	0.000	0.000	0.000
149	A	207	ASP	-1	-0.782	-0.872	28.301	-0.180	-0.180	0.000	0.000	0.000	0.000
150	A	208	GLY	0	0.054	0.045	26.061	0.009	0.009	0.000	0.000	0.000	0.000
151	A	209	GLY	0	0.046	0.017	26.099	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	210	MET	0	-0.017	-0.011	27.039	0.002	0.002	0.000	0.000	0.000	0.000
153	A	211	VAL	0	-0.022	-0.030	26.045	0.008	0.008	0.000	0.000	0.000	0.000
154	A	212	ASP	-1	-0.783	-0.905	21.050	-0.247	-0.247	0.000	0.000	0.000	0.000
155	A	213	ASN	0	-0.002	0.008	22.442	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	214	ILE	0	-0.021	-0.008	17.479	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	215	PRO	0	0.020	0.040	17.736	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	216	VAL	0	0.027	-0.010	13.148	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	217	ASP	-1	-0.813	-0.894	13.448	-0.340	-0.340	0.000	0.000	0.000	0.000
160	A	218	VAL	0	-0.026	-0.003	14.715	0.002	0.002	0.000	0.000	0.000	0.000
161	A	219	ALA	0	0.036	0.008	11.646	0.001	0.001	0.000	0.000	0.000	0.000
162	A	220	ARG	1	0.778	0.851	9.856	0.381	0.381	0.000	0.000	0.000	0.000
163	A	221	ASP	-1	-0.922	-0.961	11.357	-0.196	-0.196	0.000	0.000	0.000	0.000
164	A	222	MET	0	-0.162	-0.059	12.005	0.048	0.048	0.000	0.000	0.000	0.000
165	A	223	GLY	0	-0.043	-0.006	9.844	0.018	0.018	0.000	0.000	0.000	0.000
166	A	224	VAL	0	-0.045	-0.022	6.351	-0.047	-0.047	0.000	0.000	0.000	0.000
167	A	225	ASP	-1	-0.866	-0.918	2.708	-2.852	-0.149	1.135	-1.861	-1.977	-0.017
168	A	226	VAL	0	-0.044	-0.017	2.596	-0.167	0.452	0.342	-0.237	-0.723	-0.001
169	A	227	VAL	0	-0.011	0.001	5.212	-0.215	-0.240	-0.001	-0.001	0.027	0.000
170	A	228	ILE	0	0.028	0.021	8.440	0.152	0.152	0.000	0.000	0.000	0.000
171	A	229	VAL	0	-0.011	-0.019	10.561	0.066	0.066	0.000	0.000	0.000	0.000
172	A	230	VAL	0	0.018	0.012	14.016	0.041	0.041	0.000	0.000	0.000	0.000
173	A	231	ASP	-1	-0.791	-0.907	17.388	-0.241	-0.241	0.000	0.000	0.000	0.000
174	A	232	ILE	0	-0.052	-0.020	20.558	0.014	0.014	0.000	0.000	0.000	0.000
175	A	233	GLY	0	0.023	0.021	23.763	0.024	0.024	0.000	0.000	0.000	0.000
176	A	234	ASN	0	-0.017	-0.018	25.836	0.013	0.013	0.000	0.000	0.000	0.000
177	A	235	PRO	0	-0.057	-0.020	28.673	0.007	0.007	0.000	0.000	0.000	0.000
178	A	236	LEU	0	0.017	0.002	31.793	0.003	0.003	0.000	0.000	0.000	0.000
179	A	237	ARG	1	0.877	0.925	34.915	0.099	0.099	0.000	0.000	0.000	0.000
180	A	238	ASP	-1	-0.794	-0.881	38.339	-0.094	-0.094	0.000	0.000	0.000	0.000
181	A	239	ARG	1	0.926	0.938	41.001	0.066	0.066	0.000	0.000	0.000	0.000
182	A	240	LYS	1	0.752	0.866	41.267	0.096	0.096	0.000	0.000	0.000	0.000
183	A	241	ASP	-1	-0.757	-0.877	41.401	-0.091	-0.091	0.000	0.000	0.000	0.000
184	A	242	LEU	0	-0.069	-0.031	40.402	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	243	SER	0	-0.020	-0.012	44.069	0.003	0.003	0.000	0.000	0.000	0.000
186	A	244	THR	0	-0.019	-0.035	45.456	0.003	0.003	0.000	0.000	0.000	0.000
187	A	245	VAL	0	0.052	0.007	45.401	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	246	LEU	0	0.046	0.032	41.280	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	247	ASP	-1	-0.787	-0.842	41.262	-0.090	-0.090	0.000	0.000	0.000	0.000
190	A	248	VAL	0	-0.008	-0.004	40.500	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	249	MET	0	-0.006	-0.004	40.438	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	250	ASN	0	0.047	0.018	37.100	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	251	GLN	0	0.010	0.024	35.918	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	252	SER	0	-0.035	-0.014	35.886	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	253	ILE	0	0.071	0.030	32.853	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	254	THR	0	-0.029	-0.012	31.587	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	255	LEU	0	-0.029	-0.023	31.057	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	256	MET	0	-0.060	-0.014	30.962	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	257	THR	0	-0.006	-0.017	27.227	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	258	ARG	1	0.797	0.910	26.629	0.141	0.141	0.000	0.000	0.000	0.000
201	A	259	LYS	1	0.972	0.993	26.416	0.092	0.092	0.000	0.000	0.000	0.000
202	A	260	ASN	0	-0.023	-0.004	24.521	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	261	SER	0	0.030	0.003	22.394	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	262	GLU	-1	-0.864	-0.933	21.634	-0.168	-0.168	0.000	0.000	0.000	0.000
205	A	263	ALA	0	-0.034	-0.014	22.336	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	264	GLN	0	0.020	-0.001	17.940	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	265	LEU	0	0.010	0.013	17.573	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	266	ALA	0	-0.057	-0.021	17.799	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	267	THR	0	-0.050	-0.019	15.882	0.005	0.005	0.000	0.000	0.000	0.000
210	A	268	LEU	0	-0.045	-0.001	12.858	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	269	LYS	1	0.835	0.901	7.440	0.653	0.653	0.000	0.000	0.000	0.000
212	A	270	PRO	0	-0.021	-0.028	11.080	-0.072	-0.072	0.000	0.000	0.000	0.000
213	A	271	GLY	0	0.031	0.023	7.383	0.063	0.063	0.000	0.000	0.000	0.000
214	A	272	ASP	-1	-0.723	-0.833	7.343	-1.013	-1.013	0.000	0.000	0.000	0.000
215	A	273	VAL	0	-0.024	-0.016	9.063	0.090	0.090	0.000	0.000	0.000	0.000
216	A	274	LEU	0	-0.008	0.014	11.431	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	275	ILE	0	0.003	0.002	13.850	0.019	0.019	0.000	0.000	0.000	0.000
218	A	276	GLN	0	-0.038	-0.035	17.267	0.014	0.014	0.000	0.000	0.000	0.000
219	A	277	PRO	0	0.007	0.007	20.502	0.020	0.020	0.000	0.000	0.000	0.000
220	A	278	PRO	0	-0.016	0.005	23.240	0.019	0.019	0.000	0.000	0.000	0.000
221	A	279	LEU	0	0.016	0.011	25.788	0.013	0.013	0.000	0.000	0.000	0.000
222	A	280	SER	0	-0.018	-0.011	28.752	0.008	0.008	0.000	0.000	0.000	0.000
223	A	281	GLY	0	0.012	0.002	31.579	0.003	0.003	0.000	0.000	0.000	0.000
224	A	282	TYR	0	0.019	0.027	31.246	0.007	0.007	0.000	0.000	0.000	0.000
225	A	283	GLY	0	0.012	0.002	33.048	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	284	THR	0	0.012	-0.009	32.123	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	285	THR	0	0.038	0.008	32.834	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	286	ASP	-1	-0.830	-0.887	33.896	-0.129	-0.129	0.000	0.000	0.000	0.000
229	A	287	PHE	0	0.043	-0.001	31.739	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	288	GLY	0	0.021	0.027	35.325	0.002	0.002	0.000	0.000	0.000	0.000
231	A	289	ARG	1	0.776	0.872	33.803	0.142	0.142	0.000	0.000	0.000	0.000
232	A	290	VAL	0	0.049	0.032	30.342	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	291	PRO	0	0.032	0.013	29.978	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	292	GLN	0	0.048	0.009	29.338	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	293	LEU	0	-0.044	-0.010	28.378	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	294	ILE	0	0.010	0.015	24.666	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	295	ASP	-1	-0.786	-0.881	24.447	-0.231	-0.231	0.000	0.000	0.000	0.000
238	A	296	ALA	0	-0.025	-0.005	25.004	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	297	GLY	0	0.018	0.001	21.937	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	298	TYR	0	-0.063	-0.037	20.376	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	299	ARG	1	0.829	0.897	20.498	0.191	0.191	0.000	0.000	0.000	0.000
242	A	300	ALA	0	-0.038	-0.016	20.549	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	301	THR	0	0.034	0.004	15.101	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	302	THR	0	-0.011	-0.014	16.372	-0.037	-0.037	0.000	0.000	0.000	0.000
245	A	303	VAL	0	-0.074	-0.042	18.306	0.001	0.001	0.000	0.000	0.000	0.000
246	A	304	LEU	0	-0.018	0.000	14.501	0.015	0.015	0.000	0.000	0.000	0.000
247	A	305	ALA	0	0.034	0.026	13.923	-0.057	-0.057	0.000	0.000	0.000	0.000
248	A	306	ALA	0	-0.056	-0.030	13.061	-0.050	-0.050	0.000	0.000	0.000	0.000
249	A	307	ARG	1	0.792	0.884	7.250	0.794	0.794	0.000	0.000	0.000	0.000
250	A	308	LEU	0	-0.015	-0.013	9.425	-0.116	-0.116	0.000	0.000	0.000	0.000
251	A	309	ALA	0	0.018	0.008	8.204	-0.253	-0.253	0.000	0.000	0.000	0.000
252	A	310	GLU	-1	-0.916	-0.935	6.949	-0.529	-0.529	0.000	0.000	0.000	0.000
253	A	311	LEU	0	-0.066	-0.020	3.657	-0.992	-0.343	0.014	-0.148	-0.515	-0.001

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