FMO DATABASE

FMODB ID: G5N21

Calculation Name: 1YBF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1YBF

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MVU1

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3227589.83294
FMO2-HF: Nuclear repulsion	3130908.757529
FMO2-HF: Total energy	-96681.075411
FMO2-MP2: Total energy	-96962.647123

3D Structure Molmil

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:THR)

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

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.
-53.305	-58.89	34.342	-16.697	-12.061	-0.106

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.055

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	GLN	0	-0.077	-0.035	2.663	-5.386	-1.365	0.874	-2.128	-2.768	0.015
4	A	8	GLU	-1	-0.755	-0.855	1.616	-50.226	-60.380	33.464	-14.441	-8.869	-0.121
5	A	9	ILE	0	-0.041	-0.015	3.472	0.635	1.183	0.004	-0.128	-0.424	0.000
6	A	10	VAL	0	-0.008	-0.014	5.803	0.472	0.472	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.855	-0.927	6.713	-0.441	-0.441	0.000	0.000	0.000	0.000
8	A	12	ASN	0	-0.012	0.008	8.467	0.407	0.407	0.000	0.000	0.000	0.000
9	A	13	TRP	0	0.018	-0.013	8.917	0.288	0.288	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.037	0.037	11.980	0.105	0.105	0.000	0.000	0.000	0.000
11	A	15	PRO	0	-0.006	0.003	13.308	0.061	0.061	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.754	0.897	12.092	0.863	0.863	0.000	0.000	0.000	0.000
13	A	17	TYR	0	0.006	-0.007	13.760	0.022	0.022	0.000	0.000	0.000	0.000
14	A	18	THR	0	0.011	0.017	17.892	0.048	0.048	0.000	0.000	0.000	0.000
15	A	19	GLN	0	-0.037	-0.032	19.491	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	20	ARG	0	0.046	0.053	19.607	0.011	0.011	0.000	0.000	0.000	0.000
17	A	21	GLN	0	-0.005	-0.020	16.268	-0.090	-0.090	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.003	-0.023	10.715	0.045	0.045	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.055	-0.024	15.326	0.051	0.051	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.833	-0.900	18.259	-0.200	-0.200	0.000	0.000	0.000	0.000
21	A	25	PHE	0	-0.018	-0.006	16.537	0.025	0.025	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.855	-0.915	20.015	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	27	PRO	0	-0.081	-0.050	19.847	0.016	0.016	0.000	0.000	0.000	0.000
24	A	28	TYR	0	0.000	-0.013	20.866	0.032	0.032	0.000	0.000	0.000	0.000
25	A	29	ILE	0	0.021	0.010	19.322	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.024	0.009	22.820	0.016	0.016	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.007	0.007	20.644	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	32	THR	0	0.003	-0.013	24.780	0.006	0.006	0.000	0.000	0.000	0.000
29	A	33	ASN	0	-0.061	-0.034	26.440	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	34	PHE	0	0.023	0.012	28.426	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	35	SER	0	0.017	-0.038	30.981	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	36	HIS	0	0.015	0.011	31.939	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	37	TYR	0	-0.014	-0.027	31.952	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.007	0.002	27.741	0.001	0.001	0.000	0.000	0.000	0.000
35	A	39	HIS	0	0.012	0.010	31.137	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.037	0.022	34.329	0.000	0.000	0.000	0.000	0.000	0.000
37	A	41	PHE	0	-0.005	-0.008	29.669	0.003	0.003	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.004	-0.012	31.749	0.000	0.000	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.964	-0.991	33.435	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	44	HIS	0	-0.065	-0.029	36.593	0.003	0.003	0.000	0.000	0.000	0.000
41	A	45	TYR	0	-0.074	-0.056	33.229	0.004	0.004	0.000	0.000	0.000	0.000
42	A	46	GLY	0	-0.035	0.010	35.768	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	47	VAL	0	-0.044	-0.016	29.779	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	48	PRO	0	-0.039	-0.020	29.904	0.001	0.001	0.000	0.000	0.000	0.000
45	A	49	ILE	0	0.070	0.032	28.719	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	50	VAL	0	-0.007	-0.001	23.671	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.060	0.014	24.301	0.000	0.000	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.938	-0.957	25.203	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	53	HIS	0	-0.068	-0.031	27.609	0.012	0.012	0.000	0.000	0.000	0.000
50	A	54	THR	0	-0.062	-0.038	21.926	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	55	SER	0	-0.070	-0.045	20.255	0.006	0.006	0.000	0.000	0.000	0.000
52	A	56	MET	0	-0.072	-0.028	19.019	0.018	0.018	0.000	0.000	0.000	0.000
53	A	57	PRO	0	0.014	0.033	22.667	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	58	ASN	0	0.041	-0.003	22.471	0.000	0.000	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.007	-0.005	25.089	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.058	-0.026	25.037	0.013	0.013	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.002	-0.012	27.002	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.816	-0.877	30.289	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	63	GLY	0	-0.002	0.003	27.076	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.054	-0.058	25.602	0.015	0.015	0.000	0.000	0.000	0.000
61	A	65	THR	0	0.000	-0.007	22.040	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.020	0.007	24.303	0.016	0.016	0.000	0.000	0.000	0.000
63	A	67	ILE	0	-0.023	-0.024	19.778	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	68	ASN	0	0.023	0.015	24.004	0.025	0.025	0.000	0.000	0.000	0.000
65	A	69	PHE	0	-0.008	-0.013	22.017	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.048	0.032	23.561	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	71	MET	0	-0.049	-0.032	25.362	0.008	0.008	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.027	0.019	25.649	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	73	SER	0	0.016	0.012	22.775	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.037	0.013	19.848	0.012	0.012	0.000	0.000	0.000	0.000
71	A	75	ASN	0	-0.029	-0.003	18.780	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.040	0.015	19.345	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	77	ALA	0	0.019	0.009	16.341	0.022	0.022	0.000	0.000	0.000	0.000
74	A	78	THR	0	-0.039	-0.023	14.823	0.014	0.014	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.003	-0.005	14.764	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	80	MET	0	-0.025	0.004	15.703	0.021	0.021	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.761	-0.831	11.120	0.443	0.443	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.043	-0.029	10.991	0.061	0.061	0.000	0.000	0.000	0.000
79	A	83	LEU	0	0.020	0.004	12.105	0.007	0.007	0.000	0.000	0.000	0.000
80	A	84	TRP	0	-0.035	-0.013	6.159	-0.162	-0.162	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.015	-0.005	9.416	0.166	0.166	0.000	0.000	0.000	0.000
82	A	86	ILE	0	0.007	0.005	10.347	0.036	0.036	0.000	0.000	0.000	0.000
83	A	87	HIS	1	0.777	0.905	9.283	-0.734	-0.734	0.000	0.000	0.000	0.000
84	A	88	PRO	0	0.009	0.022	14.319	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.910	0.953	18.010	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	90	ALA	0	-0.015	-0.008	20.928	0.006	0.006	0.000	0.000	0.000	0.000
87	A	91	VAL	0	0.004	0.009	19.438	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	92	ILE	0	-0.001	-0.003	22.832	0.012	0.012	0.000	0.000	0.000	0.000
89	A	93	PHE	0	-0.012	-0.003	25.272	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.010	0.013	26.872	0.004	0.004	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.074	0.037	30.079	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	96	LYS	1	0.807	0.903	31.196	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	97	CYS	0	-0.071	-0.029	33.011	0.006	0.006	0.000	0.000	0.000	0.000
94	A	98	GLY	0	0.045	0.024	35.363	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.024	-0.009	38.424	0.003	0.003	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.022	-0.001	37.471	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.843	0.923	40.404	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	102	LEU	0	0.003	0.001	39.422	0.000	0.000	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.949	-0.971	43.230	0.028	0.028	0.000	0.000	0.000	0.000
100	A	104	ASN	0	-0.071	-0.031	44.785	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.014	0.004	43.693	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.023	-0.014	43.378	0.001	0.001	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.028	0.012	42.393	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.827	-0.884	42.178	0.027	0.027	0.000	0.000	0.000	0.000
105	A	109	TYR	0	-0.024	-0.058	37.040	0.001	0.001	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.037	-0.022	35.028	0.002	0.002	0.000	0.000	0.000	0.000
107	A	111	LEU	0	-0.001	0.005	32.194	0.001	0.001	0.000	0.000	0.000	0.000
108	A	112	PRO	0	-0.051	-0.010	30.159	0.002	0.002	0.000	0.000	0.000	0.000
109	A	113	ILE	0	-0.002	-0.010	30.848	0.007	0.007	0.000	0.000	0.000	0.000
110	A	114	ALA	0	-0.015	-0.019	28.946	0.011	0.011	0.000	0.000	0.000	0.000
111	A	115	ALA	0	-0.025	-0.006	27.215	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.019	-0.009	28.476	0.010	0.010	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.851	0.908	21.682	-0.223	-0.223	0.000	0.000	0.000	0.000
114	A	118	GLY	0	0.021	0.010	27.065	0.001	0.001	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.774	-0.853	23.037	0.129	0.129	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.033	0.007	23.889	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	121	THR	0	0.021	-0.011	18.387	0.017	0.017	0.000	0.000	0.000	0.000
118	A	122	SER	0	-0.032	-0.056	18.724	0.033	0.033	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.031	-0.041	19.467	0.034	0.034	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.963	-0.957	15.631	0.241	0.241	0.000	0.000	0.000	0.000
121	A	125	TYR	0	-0.105	-0.074	12.688	0.061	0.061	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.030	-0.025	15.876	0.048	0.048	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.026	0.021	18.675	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.863	-0.916	21.898	0.160	0.160	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.944	-0.980	25.035	0.218	0.218	0.000	0.000	0.000	0.000
126	A	130	VAL	0	-0.060	-0.013	21.616	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	131	PRO	0	0.021	0.017	24.403	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	132	SER	0	0.006	-0.001	23.600	0.011	0.011	0.000	0.000	0.000	0.000
129	A	133	LEU	0	0.008	-0.012	24.121	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	134	PRO	0	0.003	0.018	24.038	0.013	0.013	0.000	0.000	0.000	0.000
131	A	135	SER	0	-0.016	-0.014	23.289	0.012	0.012	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.014	-0.006	25.215	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	137	SER	0	0.009	0.005	25.720	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	138	VAL	0	0.043	0.028	24.716	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	139	LEU	0	0.005	0.009	28.086	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	140	ARG	1	0.957	0.972	30.520	-0.081	-0.081	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.014	0.021	30.613	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	142	ILE	0	0.057	0.022	29.093	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.052	-0.026	33.255	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.041	-0.032	35.643	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	145	ALA	0	0.023	0.006	35.135	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	146	ILE	0	-0.005	-0.002	35.872	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	147	GLN	0	-0.025	-0.014	39.239	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	148	ASN	0	-0.029	-0.015	38.990	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.796	0.897	38.731	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	150	GLY	0	-0.037	-0.009	43.141	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.809	0.894	42.389	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	152	ASP	-1	-0.892	-0.942	43.131	0.034	0.034	0.000	0.000	0.000	0.000
149	A	153	TYR	0	-0.037	-0.019	37.987	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	TRP	0	-0.038	-0.021	39.964	0.004	0.004	0.000	0.000	0.000	0.000
151	A	155	THR	0	0.003	-0.022	35.848	0.004	0.004	0.000	0.000	0.000	0.000
152	A	156	GLY	0	-0.014	-0.001	36.302	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	157	THR	0	0.002	-0.004	32.854	0.002	0.002	0.000	0.000	0.000	0.000
154	A	158	VAL	0	0.042	0.017	30.303	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	159	TYR	0	0.015	-0.011	31.420	0.008	0.008	0.000	0.000	0.000	0.000
156	A	160	THR	0	-0.043	-0.028	26.446	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	161	THR	0	-0.054	-0.044	28.924	0.004	0.004	0.000	0.000	0.000	0.000
158	A	162	ASN	0	0.055	0.014	24.750	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	163	ARG	1	0.716	0.852	29.050	-0.048	-0.048	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.898	0.922	29.272	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	165	VAL	0	0.020	0.022	34.523	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	166	TRP	0	-0.017	-0.032	36.337	0.004	0.004	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.764	-0.881	39.634	0.025	0.025	0.000	0.000	0.000	0.000
164	A	168	TYR	0	-0.018	-0.001	40.610	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	ASP	-1	-0.816	-0.889	40.555	0.041	0.041	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.732	-0.868	42.633	0.036	0.036	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.965	1.002	40.928	-0.049	-0.049	0.000	0.000	0.000	0.000
168	A	172	PHE	0	0.000	-0.015	34.346	0.004	0.004	0.000	0.000	0.000	0.000
169	A	173	LYS	1	0.873	0.924	39.405	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	174	ASP	-1	-0.863	-0.912	41.621	0.046	0.046	0.000	0.000	0.000	0.000
171	A	175	TYR	0	-0.023	0.010	33.287	0.003	0.003	0.000	0.000	0.000	0.000
172	A	176	LEU	0	0.050	0.040	35.306	0.004	0.004	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.796	0.894	38.381	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.090	-0.056	39.507	0.002	0.002	0.000	0.000	0.000	0.000
175	A	179	THR	0	-0.036	-0.039	34.949	0.004	0.004	0.000	0.000	0.000	0.000
176	A	180	HIS	0	-0.102	-0.060	37.077	0.003	0.003	0.000	0.000	0.000	0.000
177	A	181	ALA	0	0.023	0.034	35.618	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	SER	0	-0.012	-0.017	36.858	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.057	0.019	36.472	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	184	VAL	0	-0.046	-0.010	34.270	0.006	0.006	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.636	-0.795	29.063	0.065	0.065	0.000	0.000	0.000	0.000
182	A	186	MET	0	-0.003	0.025	28.617	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.774	-0.915	24.401	0.026	0.026	0.000	0.000	0.000	0.000
184	A	188	THR	0	-0.020	-0.029	24.226	0.014	0.014	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.017	-0.010	24.689	0.013	0.013	0.000	0.000	0.000	0.000
186	A	190	THR	0	-0.020	-0.020	19.688	0.014	0.014	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.017	0.001	20.011	0.026	0.026	0.000	0.000	0.000	0.000
188	A	192	MET	0	0.008	-0.002	20.108	0.024	0.024	0.000	0.000	0.000	0.000
189	A	193	THR	0	0.008	0.016	18.828	0.015	0.015	0.000	0.000	0.000	0.000
190	A	194	VAL	0	0.016	0.013	14.661	0.043	0.043	0.000	0.000	0.000	0.000
191	A	195	GLY	0	0.043	0.020	15.345	0.056	0.056	0.000	0.000	0.000	0.000
192	A	196	PHE	0	-0.029	-0.013	16.440	0.046	0.046	0.000	0.000	0.000	0.000
193	A	197	ALA	0	-0.013	-0.003	13.747	0.042	0.042	0.000	0.000	0.000	0.000
194	A	198	ASN	0	-0.079	-0.052	10.969	0.252	0.252	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.897	0.936	12.037	-0.705	-0.705	0.000	0.000	0.000	0.000
196	A	200	ILE	0	0.023	0.023	14.394	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	201	PRO	0	-0.044	-0.013	17.408	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	202	MET	0	-0.006	0.019	20.854	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	203	GLY	0	0.026	-0.004	23.066	0.006	0.006	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.005	0.000	26.238	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	205	LEU	0	0.003	0.008	28.632	0.003	0.003	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.030	-0.009	30.009	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	207	LEU	0	0.046	0.030	33.790	0.001	0.001	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.015	-0.008	37.047	0.001	0.001	0.000	0.000	0.000	0.000
205	A	209	SER	0	-0.026	-0.025	38.109	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.725	-0.846	40.474	0.011	0.011	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.806	0.903	40.019	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.005	0.021	36.124	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	213	MET	0	0.023	0.004	33.036	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	PHE	0	0.022	0.008	34.126	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	215	PRO	0	-0.004	0.010	31.502	0.002	0.002	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.755	-0.860	32.246	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	217	GLY	0	-0.003	-0.006	33.616	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	218	VAL	0	-0.081	-0.029	35.932	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.928	0.957	38.489	0.018	0.018	0.000	0.000	0.000	0.000
216	A	220	THR	0	0.043	0.021	42.218	0.002	0.002	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.940	-0.967	44.566	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.847	-0.937	47.766	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	223	SER	0	-0.058	-0.053	47.300	0.002	0.002	0.000	0.000	0.000	0.000
220	A	224	ASP	-1	-0.891	-0.922	47.376	0.008	0.008	0.000	0.000	0.000	0.000
221	A	225	GLN	0	-0.058	-0.046	43.452	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	226	LEU	0	-0.043	-0.011	46.870	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	227	VAL	0	-0.084	-0.057	48.008	0.000	0.000	0.000	0.000	0.000	0.000
224	A	228	THR	0	-0.001	0.005	45.301	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	229	ASP	-1	-0.915	-0.932	45.035	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	230	ASN	0	-0.034	-0.043	40.948	0.004	0.004	0.000	0.000	0.000	0.000
227	A	231	PHE	0	0.055	0.026	39.736	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	232	ALA	0	-0.005	0.005	36.831	0.002	0.002	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.888	-0.941	36.764	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.786	-0.857	38.271	0.017	0.017	0.000	0.000	0.000	0.000
231	A	235	HIS	0	-0.021	-0.003	33.360	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	236	LEU	0	-0.008	-0.011	32.109	0.005	0.005	0.000	0.000	0.000	0.000
233	A	237	MET	0	-0.022	0.007	33.614	0.004	0.004	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.019	-0.009	35.195	0.004	0.004	0.000	0.000	0.000	0.000
235	A	239	GLY	0	-0.003	-0.001	31.454	0.007	0.007	0.000	0.000	0.000	0.000
236	A	240	ILE	0	0.018	0.008	30.859	0.006	0.006	0.000	0.000	0.000	0.000
237	A	241	ASP	-1	-0.805	-0.899	32.263	0.023	0.023	0.000	0.000	0.000	0.000
238	A	242	ALA	0	-0.009	-0.004	31.364	0.005	0.005	0.000	0.000	0.000	0.000
239	A	243	LEU	0	-0.026	-0.027	25.984	0.009	0.009	0.000	0.000	0.000	0.000
240	A	244	GLU	-1	-0.817	-0.874	29.351	0.025	0.025	0.000	0.000	0.000	0.000
241	A	245	ILE	0	0.028	0.010	32.101	0.003	0.003	0.000	0.000	0.000	0.000
242	A	246	ILE	0	-0.050	-0.024	26.387	0.007	0.007	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.768	0.872	28.262	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	248	GLU	-1	-0.920	-0.931	29.288	0.045	0.045	0.000	0.000	0.000	0.000
245	A	249	ASN	0	-0.073	-0.041	31.675	0.005	0.005	0.000	0.000	0.000	0.000
246	A	250	LYS	1	0.829	0.906	24.633	-0.098	-0.098	0.000	0.000	0.000	0.000

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