FMO DATABASE

FMODB ID: Z7JYN

Calculation Name: 1YBF-A-Xray547

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: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

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. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3227071.75748
FMO2-HF: Nuclear repulsion	3130391.293291
FMO2-HF: Total energy	-96680.464189
FMO2-MP2: Total energy	-96962.003119

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.
-262.845	-263.692	31.884	-16.223	-14.814	-0.139

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 : 1 / q_Mulliken : 0.762 / q_NPA : 0.859

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	-0.060	-0.026	2.764	1.198	4.031	0.897	-1.344	-2.387	0.005
4	A	8	GLU	-1	-0.747	-0.868	1.797	-147.835	-152.150	30.978	-14.704	-11.959	-0.144
5	A	9	ILE	0	-0.047	-0.015	3.748	6.539	7.174	0.009	-0.175	-0.468	0.000
6	A	10	VAL	0	0.001	-0.003	5.898	5.367	5.367	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.832	-0.921	6.188	-31.990	-31.990	0.000	0.000	0.000	0.000
8	A	12	ASN	0	-0.040	-0.003	8.144	5.399	5.399	0.000	0.000	0.000	0.000
9	A	13	TRP	0	0.008	-0.021	8.834	3.818	3.818	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.043	0.035	11.575	1.691	1.691	0.000	0.000	0.000	0.000
11	A	15	PRO	0	-0.004	0.006	12.762	1.315	1.315	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.769	0.896	12.457	23.688	23.688	0.000	0.000	0.000	0.000
13	A	17	TYR	0	-0.009	-0.010	13.752	1.046	1.046	0.000	0.000	0.000	0.000
14	A	18	THR	0	0.047	0.037	17.490	0.821	0.821	0.000	0.000	0.000	0.000
15	A	19	GLN	0	-0.038	-0.026	18.552	-0.405	-0.405	0.000	0.000	0.000	0.000
16	A	20	ARG	0	0.007	0.021	19.101	0.705	0.705	0.000	0.000	0.000	0.000
17	A	21	GLN	0	0.007	-0.010	15.658	-1.987	-1.987	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.015	-0.025	10.499	0.294	0.294	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.062	-0.026	15.150	0.104	0.104	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.846	-0.908	18.137	-13.854	-13.854	0.000	0.000	0.000	0.000
21	A	25	PHE	0	-0.008	0.000	16.405	0.433	0.433	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.866	-0.918	20.032	-12.364	-12.364	0.000	0.000	0.000	0.000
23	A	27	PRO	0	-0.095	-0.058	19.949	-0.487	-0.487	0.000	0.000	0.000	0.000
24	A	28	TYR	0	0.018	0.003	20.999	-0.201	-0.201	0.000	0.000	0.000	0.000
25	A	29	ILE	0	0.023	0.009	19.239	0.209	0.209	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.022	0.010	22.732	0.243	0.243	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.005	0.002	20.550	-0.198	-0.198	0.000	0.000	0.000	0.000
28	A	32	THR	0	0.010	-0.008	24.787	0.518	0.518	0.000	0.000	0.000	0.000
29	A	33	ASN	0	-0.079	-0.035	26.362	-0.115	-0.115	0.000	0.000	0.000	0.000
30	A	34	PHE	0	0.015	0.010	28.323	0.225	0.225	0.000	0.000	0.000	0.000
31	A	35	SER	0	-0.018	-0.070	31.039	-0.239	-0.239	0.000	0.000	0.000	0.000
32	A	36	HIS	0	0.013	0.008	31.973	-0.102	-0.102	0.000	0.000	0.000	0.000
33	A	37	TYR	0	-0.001	-0.029	31.874	0.161	0.161	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.007	0.004	27.631	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	39	HIS	0	0.013	0.011	31.051	-0.139	-0.139	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.038	0.023	34.270	0.094	0.094	0.000	0.000	0.000	0.000
37	A	41	PHE	0	-0.008	-0.013	29.455	0.139	0.139	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.001	-0.009	31.565	0.070	0.070	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.978	-0.989	33.287	-8.123	-8.123	0.000	0.000	0.000	0.000
40	A	44	HIS	0	-0.070	-0.034	36.683	0.334	0.334	0.000	0.000	0.000	0.000
41	A	45	TYR	0	-0.019	-0.021	32.335	0.216	0.216	0.000	0.000	0.000	0.000
42	A	46	GLY	0	0.005	0.021	35.816	0.087	0.087	0.000	0.000	0.000	0.000
43	A	47	VAL	0	-0.047	-0.019	29.199	-0.131	-0.131	0.000	0.000	0.000	0.000
44	A	48	PRO	0	-0.057	-0.021	29.299	0.107	0.107	0.000	0.000	0.000	0.000
45	A	49	ILE	0	0.059	0.027	28.248	-0.341	-0.341	0.000	0.000	0.000	0.000
46	A	50	VAL	0	-0.025	-0.004	23.096	-0.098	-0.098	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.042	-0.003	23.981	-0.343	-0.343	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.904	-0.929	24.926	-10.019	-10.019	0.000	0.000	0.000	0.000
49	A	53	HIS	0	-0.074	-0.045	27.578	0.019	0.019	0.000	0.000	0.000	0.000
50	A	54	THR	0	-0.049	-0.036	22.020	-0.409	-0.409	0.000	0.000	0.000	0.000
51	A	55	SER	0	-0.056	-0.036	20.451	0.058	0.058	0.000	0.000	0.000	0.000
52	A	56	MET	0	-0.069	-0.023	18.545	-0.179	-0.179	0.000	0.000	0.000	0.000
53	A	57	PRO	0	0.022	0.036	22.547	-0.248	-0.248	0.000	0.000	0.000	0.000
54	A	58	ASN	0	0.032	-0.004	22.151	-0.437	-0.437	0.000	0.000	0.000	0.000
55	A	59	ALA	0	0.004	-0.006	24.919	0.209	0.209	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.028	-0.015	24.769	0.109	0.109	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.013	-0.013	26.794	0.264	0.264	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.863	-0.914	29.957	-9.137	-9.137	0.000	0.000	0.000	0.000
59	A	63	GLY	0	-0.015	0.000	27.081	-0.301	-0.301	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.027	-0.035	25.720	-0.336	-0.336	0.000	0.000	0.000	0.000
61	A	65	THR	0	0.014	-0.007	21.840	0.033	0.033	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.023	0.013	24.346	-0.263	-0.263	0.000	0.000	0.000	0.000
63	A	67	ILE	0	-0.014	-0.021	19.402	-0.263	-0.263	0.000	0.000	0.000	0.000
64	A	68	ASN	0	0.012	0.012	23.713	-0.101	-0.101	0.000	0.000	0.000	0.000
65	A	69	PHE	0	-0.009	-0.014	21.743	-0.473	-0.473	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.050	0.032	23.424	-0.282	-0.282	0.000	0.000	0.000	0.000
67	A	71	MET	0	-0.081	-0.037	25.095	-0.366	-0.366	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.002	-0.003	25.146	0.013	0.013	0.000	0.000	0.000	0.000
69	A	73	SER	0	0.018	0.011	22.814	-0.715	-0.715	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.036	0.013	19.750	-0.553	-0.553	0.000	0.000	0.000	0.000
71	A	75	ASN	0	-0.006	0.010	18.628	-1.604	-1.604	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.023	0.008	19.258	-0.596	-0.596	0.000	0.000	0.000	0.000
73	A	77	ALA	0	0.007	0.003	16.416	-0.287	-0.287	0.000	0.000	0.000	0.000
74	A	78	THR	0	-0.019	-0.018	14.697	-1.308	-1.308	0.000	0.000	0.000	0.000
75	A	79	ILE	0	0.002	-0.003	14.740	-1.298	-1.298	0.000	0.000	0.000	0.000
76	A	80	MET	0	-0.029	-0.002	15.575	-0.657	-0.657	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.761	-0.834	11.120	-24.904	-24.904	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.044	-0.032	10.881	-2.375	-2.375	0.000	0.000	0.000	0.000
79	A	83	LEU	0	0.029	0.012	11.825	-0.577	-0.577	0.000	0.000	0.000	0.000
80	A	84	TRP	0	-0.044	-0.020	6.004	1.164	1.164	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.026	-0.013	9.362	-0.796	-0.796	0.000	0.000	0.000	0.000
82	A	86	ILE	0	0.018	0.009	10.299	0.329	0.329	0.000	0.000	0.000	0.000
83	A	87	HIS	1	0.785	0.907	9.477	24.152	24.152	0.000	0.000	0.000	0.000
84	A	88	PRO	0	0.005	0.019	14.476	0.752	0.752	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.933	0.956	18.097	13.384	13.384	0.000	0.000	0.000	0.000
86	A	90	ALA	0	-0.003	0.002	20.969	0.416	0.416	0.000	0.000	0.000	0.000
87	A	91	VAL	0	0.007	0.009	19.512	-0.243	-0.243	0.000	0.000	0.000	0.000
88	A	92	ILE	0	0.003	0.003	22.869	0.211	0.211	0.000	0.000	0.000	0.000
89	A	93	PHE	0	-0.013	-0.004	25.267	-0.120	-0.120	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.009	0.011	26.865	0.372	0.372	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.063	0.034	30.022	-0.193	-0.193	0.000	0.000	0.000	0.000
92	A	96	LYS	1	0.835	0.913	31.232	9.383	9.383	0.000	0.000	0.000	0.000
93	A	97	CYS	0	-0.088	-0.042	33.207	-0.199	-0.199	0.000	0.000	0.000	0.000
94	A	98	GLY	0	0.009	-0.021	35.604	0.189	0.189	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.029	0.016	38.358	0.162	0.162	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.063	-0.027	37.690	0.106	0.106	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.869	0.925	41.086	7.738	7.738	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.001	0.002	39.473	0.117	0.117	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.931	-0.948	43.206	-7.115	-7.115	0.000	0.000	0.000	0.000
100	A	104	ASN	0	-0.064	-0.038	44.718	0.176	0.176	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.026	0.001	43.742	0.125	0.125	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.005	-0.005	43.593	-0.169	-0.169	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.004	0.003	42.347	0.147	0.147	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.819	-0.883	42.254	-7.132	-7.132	0.000	0.000	0.000	0.000
105	A	109	TYR	0	-0.017	-0.046	36.743	-0.302	-0.302	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.046	-0.027	35.188	0.162	0.162	0.000	0.000	0.000	0.000
107	A	111	LEU	0	0.016	0.013	32.405	-0.289	-0.289	0.000	0.000	0.000	0.000
108	A	112	PRO	0	-0.050	-0.016	30.482	0.184	0.184	0.000	0.000	0.000	0.000
109	A	113	ILE	0	0.009	-0.004	31.314	-0.235	-0.235	0.000	0.000	0.000	0.000
110	A	114	ALA	0	-0.018	-0.022	29.313	-0.255	-0.255	0.000	0.000	0.000	0.000
111	A	115	ALA	0	-0.029	-0.004	27.437	0.270	0.270	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.013	-0.013	28.777	-0.141	-0.141	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.822	0.883	21.870	13.037	13.037	0.000	0.000	0.000	0.000
114	A	118	GLY	0	0.001	0.006	27.330	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.771	-0.864	23.086	-13.035	-13.035	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.017	0.016	23.960	-0.280	-0.280	0.000	0.000	0.000	0.000
117	A	121	THR	0	0.015	-0.013	18.419	-0.389	-0.389	0.000	0.000	0.000	0.000
118	A	122	SER	0	-0.032	-0.058	18.733	-0.921	-0.921	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.026	-0.037	19.528	-0.422	-0.422	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.966	-0.959	15.564	-17.112	-17.112	0.000	0.000	0.000	0.000
121	A	125	TYR	0	-0.130	-0.082	12.991	-0.998	-0.998	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.024	-0.021	16.059	-0.206	-0.206	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.032	0.026	19.045	0.320	0.320	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.856	-0.911	22.089	-11.476	-11.476	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.948	-0.980	25.184	-11.733	-11.733	0.000	0.000	0.000	0.000
126	A	130	VAL	0	-0.058	-0.013	22.092	0.316	0.316	0.000	0.000	0.000	0.000
127	A	131	PRO	0	0.013	0.017	24.950	-0.174	-0.174	0.000	0.000	0.000	0.000
128	A	132	SER	0	0.008	-0.002	23.880	-0.286	-0.286	0.000	0.000	0.000	0.000
129	A	133	LEU	0	0.016	-0.011	24.483	0.554	0.554	0.000	0.000	0.000	0.000
130	A	134	PRO	0	0.010	0.019	24.316	-0.538	-0.538	0.000	0.000	0.000	0.000
131	A	135	SER	0	-0.010	-0.003	23.388	0.128	0.128	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.017	-0.004	25.326	0.307	0.307	0.000	0.000	0.000	0.000
133	A	137	SER	0	0.009	0.002	25.834	0.249	0.249	0.000	0.000	0.000	0.000
134	A	138	VAL	0	0.053	0.033	24.856	0.306	0.306	0.000	0.000	0.000	0.000
135	A	139	LEU	0	0.005	0.008	28.239	0.257	0.257	0.000	0.000	0.000	0.000
136	A	140	ARG	1	0.951	0.970	30.709	8.694	8.694	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.024	0.026	30.660	0.280	0.280	0.000	0.000	0.000	0.000
138	A	142	ILE	0	0.047	0.015	29.307	0.243	0.243	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.049	-0.024	33.425	0.280	0.280	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.046	-0.034	35.731	0.233	0.233	0.000	0.000	0.000	0.000
141	A	145	ALA	0	0.039	0.016	35.176	0.219	0.219	0.000	0.000	0.000	0.000
142	A	146	ILE	0	-0.010	-0.006	36.018	0.137	0.137	0.000	0.000	0.000	0.000
143	A	147	GLN	0	-0.018	-0.008	39.308	0.147	0.147	0.000	0.000	0.000	0.000
144	A	148	ASN	0	-0.031	-0.018	39.068	0.311	0.311	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.915	0.969	39.278	7.846	7.846	0.000	0.000	0.000	0.000
146	A	150	GLY	0	-0.050	-0.009	43.109	0.110	0.110	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.819	0.900	42.359	7.174	7.174	0.000	0.000	0.000	0.000
148	A	152	ASP	-1	-0.886	-0.937	43.209	-6.832	-6.832	0.000	0.000	0.000	0.000
149	A	153	TYR	0	-0.056	-0.031	38.356	-0.183	-0.183	0.000	0.000	0.000	0.000
150	A	154	TRP	0	-0.042	-0.022	40.147	0.084	0.084	0.000	0.000	0.000	0.000
151	A	155	THR	0	-0.027	-0.026	36.175	-0.245	-0.245	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.014	0.009	36.346	0.232	0.232	0.000	0.000	0.000	0.000
153	A	157	THR	0	-0.005	-0.001	33.483	-0.169	-0.169	0.000	0.000	0.000	0.000
154	A	158	VAL	0	0.025	0.014	30.530	0.283	0.283	0.000	0.000	0.000	0.000
155	A	159	TYR	0	0.028	0.009	31.755	-0.243	-0.243	0.000	0.000	0.000	0.000
156	A	160	THR	0	-0.030	-0.018	26.584	0.036	0.036	0.000	0.000	0.000	0.000
157	A	161	THR	0	-0.021	-0.018	29.378	-0.137	-0.137	0.000	0.000	0.000	0.000
158	A	162	ASN	0	0.042	0.008	25.115	-0.117	-0.117	0.000	0.000	0.000	0.000
159	A	163	ARG	1	0.714	0.853	29.157	8.588	8.588	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.972	0.975	29.187	10.531	10.531	0.000	0.000	0.000	0.000
161	A	165	VAL	0	0.014	0.009	34.775	0.221	0.221	0.000	0.000	0.000	0.000
162	A	166	TRP	0	0.031	-0.006	36.114	0.090	0.090	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.775	-0.848	39.818	-7.527	-7.527	0.000	0.000	0.000	0.000
164	A	168	TYR	0	0.011	0.007	40.937	0.122	0.122	0.000	0.000	0.000	0.000
165	A	169	ASP	-1	-0.813	-0.889	40.714	-7.667	-7.667	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.763	-0.883	42.851	-6.992	-6.992	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.962	0.998	40.947	7.611	7.611	0.000	0.000	0.000	0.000
168	A	172	PHE	0	-0.017	-0.018	34.524	-0.116	-0.116	0.000	0.000	0.000	0.000
169	A	173	LYS	1	0.877	0.925	39.635	6.950	6.950	0.000	0.000	0.000	0.000
170	A	174	ASP	-1	-0.855	-0.910	41.867	-6.957	-6.957	0.000	0.000	0.000	0.000
171	A	175	TYR	0	-0.040	-0.011	34.027	-0.047	-0.047	0.000	0.000	0.000	0.000
172	A	176	LEU	0	0.041	0.032	35.535	-0.072	-0.072	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.849	0.917	38.600	6.951	6.951	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.074	-0.044	39.530	0.038	0.038	0.000	0.000	0.000	0.000
175	A	179	THR	0	-0.025	-0.030	35.121	-0.048	-0.048	0.000	0.000	0.000	0.000
176	A	180	HIS	0	-0.089	-0.054	37.393	0.022	0.022	0.000	0.000	0.000	0.000
177	A	181	ALA	0	0.008	0.026	36.169	0.058	0.058	0.000	0.000	0.000	0.000
178	A	182	SER	0	-0.014	-0.017	37.125	0.307	0.307	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.061	0.022	36.635	0.202	0.202	0.000	0.000	0.000	0.000
180	A	184	VAL	0	-0.041	-0.004	34.356	-0.130	-0.130	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.643	-0.796	29.206	-10.667	-10.667	0.000	0.000	0.000	0.000
182	A	186	MET	0	0.016	0.018	28.585	0.087	0.087	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.773	-0.911	24.504	-12.133	-12.133	0.000	0.000	0.000	0.000
184	A	188	THR	0	-0.026	-0.030	24.403	-0.497	-0.497	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.044	0.003	24.887	-0.313	-0.313	0.000	0.000	0.000	0.000
186	A	190	THR	0	-0.022	-0.002	19.722	-0.261	-0.261	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.003	0.010	20.215	-0.742	-0.742	0.000	0.000	0.000	0.000
188	A	192	MET	0	0.003	-0.003	20.383	-0.436	-0.436	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.022	-0.017	19.279	-0.191	-0.191	0.000	0.000	0.000	0.000
190	A	194	VAL	0	0.013	0.017	14.822	-0.519	-0.519	0.000	0.000	0.000	0.000
191	A	195	GLY	0	0.046	0.026	15.594	-1.138	-1.138	0.000	0.000	0.000	0.000
192	A	196	PHE	0	-0.038	-0.010	16.671	-0.535	-0.535	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.005	0.002	14.157	-0.358	-0.358	0.000	0.000	0.000	0.000
194	A	198	ASN	0	-0.077	-0.066	11.400	-3.276	-3.276	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.881	0.927	12.003	19.915	19.915	0.000	0.000	0.000	0.000
196	A	200	ILE	0	0.014	0.021	14.343	0.523	0.523	0.000	0.000	0.000	0.000
197	A	201	PRO	0	-0.042	-0.015	17.494	0.479	0.479	0.000	0.000	0.000	0.000
198	A	202	MET	0	-0.003	0.033	21.052	0.135	0.135	0.000	0.000	0.000	0.000
199	A	203	GLY	0	0.027	-0.013	22.930	0.348	0.348	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.017	-0.010	26.303	-0.309	-0.309	0.000	0.000	0.000	0.000
201	A	205	LEU	0	0.007	0.012	28.685	0.261	0.261	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.042	-0.017	30.132	-0.114	-0.114	0.000	0.000	0.000	0.000
203	A	207	LEU	0	0.045	0.032	33.836	0.221	0.221	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.010	-0.008	37.087	-0.176	-0.176	0.000	0.000	0.000	0.000
205	A	209	SER	0	-0.029	-0.017	38.417	0.106	0.106	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.685	-0.846	40.534	-7.459	-7.459	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.750	0.862	40.025	7.563	7.563	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.011	0.028	36.131	-0.262	-0.262	0.000	0.000	0.000	0.000
209	A	213	MET	0	-0.024	-0.024	32.930	-0.299	-0.299	0.000	0.000	0.000	0.000
210	A	214	PHE	0	0.003	0.000	34.239	-0.336	-0.336	0.000	0.000	0.000	0.000
211	A	215	PRO	0	-0.024	0.001	31.559	-0.112	-0.112	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.722	-0.839	31.937	-9.595	-9.595	0.000	0.000	0.000	0.000
213	A	217	GLY	0	-0.007	-0.009	33.912	-0.163	-0.163	0.000	0.000	0.000	0.000
214	A	218	VAL	0	-0.075	-0.024	36.231	0.107	0.107	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.913	0.948	38.636	7.278	7.278	0.000	0.000	0.000	0.000
216	A	220	THR	0	0.051	0.023	42.366	-0.025	-0.025	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.846	-0.915	44.688	-6.408	-6.408	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.880	-0.940	47.926	-6.379	-6.379	0.000	0.000	0.000	0.000
219	A	223	SER	0	-0.128	-0.075	50.324	0.105	0.105	0.000	0.000	0.000	0.000
220	A	224	ASP	-1	-0.972	-0.990	43.766	-7.494	-7.494	0.000	0.000	0.000	0.000
221	A	225	GLN	0	-0.038	-0.034	40.731	-0.156	-0.156	0.000	0.000	0.000	0.000
222	A	226	LEU	0	0.018	0.010	45.741	0.126	0.126	0.000	0.000	0.000	0.000
223	A	227	VAL	0	-0.057	-0.012	41.671	0.088	0.088	0.000	0.000	0.000	0.000
224	A	228	THR	0	-0.010	-0.022	44.634	-0.053	-0.053	0.000	0.000	0.000	0.000
225	A	229	ASP	-1	-0.925	-0.952	45.529	-6.902	-6.902	0.000	0.000	0.000	0.000
226	A	230	ASN	0	-0.053	-0.033	40.616	-0.280	-0.280	0.000	0.000	0.000	0.000
227	A	231	PHE	0	0.054	0.036	40.453	-0.131	-0.131	0.000	0.000	0.000	0.000
228	A	232	ALA	0	-0.001	-0.005	36.311	-0.130	-0.130	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.899	-0.948	36.588	-7.683	-7.683	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.820	-0.883	38.039	-7.502	-7.502	0.000	0.000	0.000	0.000
231	A	235	HIS	0	-0.009	0.007	33.193	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	236	LEU	0	-0.011	-0.007	31.813	-0.312	-0.312	0.000	0.000	0.000	0.000
233	A	237	MET	0	-0.049	-0.009	33.659	-0.227	-0.227	0.000	0.000	0.000	0.000
234	A	238	LEU	0	0.022	0.015	35.230	-0.122	-0.122	0.000	0.000	0.000	0.000
235	A	239	GLY	0	-0.007	-0.012	31.518	-0.134	-0.134	0.000	0.000	0.000	0.000
236	A	240	ILE	0	-0.022	-0.009	30.786	-0.331	-0.331	0.000	0.000	0.000	0.000
237	A	241	ASP	-1	-0.857	-0.940	32.114	-8.356	-8.356	0.000	0.000	0.000	0.000
238	A	242	ALA	0	-0.024	-0.019	31.464	0.011	0.011	0.000	0.000	0.000	0.000
239	A	243	LEU	0	-0.042	-0.031	26.140	-0.202	-0.202	0.000	0.000	0.000	0.000
240	A	244	GLU	-1	-0.819	-0.883	29.526	-9.258	-9.258	0.000	0.000	0.000	0.000
241	A	245	ILE	0	0.028	0.011	32.227	-0.045	-0.045	0.000	0.000	0.000	0.000
242	A	246	ILE	0	-0.076	-0.042	26.409	-0.086	-0.086	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.767	0.863	28.055	9.398	9.398	0.000	0.000	0.000	0.000
244	A	248	GLU	-1	-0.937	-0.943	29.364	-8.497	-8.497	0.000	0.000	0.000	0.000
245	A	249	ASN	0	-0.123	-0.066	31.504	0.129	0.129	0.000	0.000	0.000	0.000
246	A	250	LYS	0	-0.041	-0.006	24.401	1.245	1.245	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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