FMO DATABASE

FMODB ID: 1Y35Z

Calculation Name: 4UAV-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4UAV

Chain ID: A

ChEMBL ID:

UniProt ID: Q94K71

Base Structure: X-ray

Registration Date: 2025-10-04

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	-2943550.545877
FMO2-HF: Nuclear repulsion	2849192.869928
FMO2-HF: Total energy	-94357.67595
FMO2-MP2: Total energy	-94630.939875

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:74:THR)

Summations of interaction energy for fragment #1(A:74: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.
-102.205	-97.848	0.539	-2.08	-2.818	-0.02

Interaction energy analysis for fragmet #1(A:74:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.802 / q_NPA : 0.886

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	76	PRO	0	0.068	0.030	2.679	-8.369	-4.909	0.542	-1.833	-2.169	-0.019
237	A	310	GLY	0	-0.001	-0.012	4.342	-0.134	-0.023	-0.001	-0.049	-0.062	0.000
238	A	311	SER	0	-0.093	-0.061	3.991	-8.901	-8.504	-0.001	-0.161	-0.236	-0.001
239	A	312	LEU	0	-0.003	0.012	5.189	1.939	2.011	-0.001	-0.001	-0.069	0.000
240	A	313	LEU	0	-0.023	-0.001	3.753	3.402	3.594	0.001	-0.031	-0.162	0.000
241	A	314	ARG	1	0.854	0.925	4.329	44.615	44.740	-0.001	-0.005	-0.120	0.000
4	A	77	SER	0	-0.067	-0.035	5.192	1.104	1.104	0.000	0.000	0.000	0.000
5	A	78	ALA	0	0.002	-0.013	6.706	2.642	2.642	0.000	0.000	0.000	0.000
6	A	79	LEU	0	-0.022	0.007	9.950	-1.716	-1.716	0.000	0.000	0.000	0.000
7	A	80	LEU	0	-0.027	-0.027	12.188	1.507	1.507	0.000	0.000	0.000	0.000
8	A	81	PHE	0	0.053	0.024	15.371	-0.191	-0.191	0.000	0.000	0.000	0.000
9	A	82	ASP	-1	-0.738	-0.868	18.361	-12.324	-12.324	0.000	0.000	0.000	0.000
10	A	83	CYS	0	-0.060	-0.040	21.853	-0.193	-0.193	0.000	0.000	0.000	0.000
11	A	84	ASP	-1	-0.844	-0.899	24.686	-10.765	-10.765	0.000	0.000	0.000	0.000
12	A	85	GLY	0	0.041	0.029	27.144	0.071	0.071	0.000	0.000	0.000	0.000
13	A	86	VAL	0	-0.043	-0.010	20.291	-0.306	-0.306	0.000	0.000	0.000	0.000
14	A	87	LEU	0	-0.008	-0.008	20.538	-0.215	-0.215	0.000	0.000	0.000	0.000
15	A	88	VAL	0	0.046	0.017	23.729	0.152	0.152	0.000	0.000	0.000	0.000
16	A	89	ASP	-1	-0.749	-0.876	27.480	-11.180	-11.180	0.000	0.000	0.000	0.000
17	A	90	THR	0	-0.064	-0.063	29.688	0.383	0.383	0.000	0.000	0.000	0.000
18	A	91	GLU	-1	-0.792	-0.891	31.769	-8.631	-8.631	0.000	0.000	0.000	0.000
19	A	92	LYS	1	0.827	0.922	31.799	10.417	10.417	0.000	0.000	0.000	0.000
20	A	93	ASP	-1	-0.790	-0.896	32.262	-9.634	-9.634	0.000	0.000	0.000	0.000
21	A	94	GLY	0	0.038	0.021	35.004	0.046	0.046	0.000	0.000	0.000	0.000
22	A	95	HIS	0	-0.006	0.005	34.285	0.558	0.558	0.000	0.000	0.000	0.000
23	A	96	ARG	1	0.840	0.947	37.880	8.662	8.662	0.000	0.000	0.000	0.000
24	A	97	ILE	0	-0.028	0.006	38.090	0.252	0.252	0.000	0.000	0.000	0.000
25	A	98	SER	0	0.064	0.033	40.009	0.199	0.199	0.000	0.000	0.000	0.000
26	A	99	PHE	0	0.003	-0.007	40.817	0.218	0.218	0.000	0.000	0.000	0.000
27	A	100	ASN	0	0.048	0.027	42.999	0.354	0.354	0.000	0.000	0.000	0.000
28	A	101	ASP	-1	-0.853	-0.933	42.739	-7.415	-7.415	0.000	0.000	0.000	0.000
29	A	102	THR	0	-0.057	-0.041	45.488	0.205	0.205	0.000	0.000	0.000	0.000
30	A	103	PHE	0	-0.018	-0.025	46.579	0.189	0.189	0.000	0.000	0.000	0.000
31	A	104	LYS	1	0.888	0.960	49.211	6.339	6.339	0.000	0.000	0.000	0.000
32	A	105	GLU	-1	-0.877	-0.922	50.042	-6.093	-6.093	0.000	0.000	0.000	0.000
33	A	106	ARG	1	0.856	0.917	51.215	6.375	6.375	0.000	0.000	0.000	0.000
34	A	107	ASP	-1	-0.945	-0.977	53.980	-5.710	-5.710	0.000	0.000	0.000	0.000
35	A	108	LEU	0	-0.033	-0.034	51.605	0.119	0.119	0.000	0.000	0.000	0.000
36	A	109	ASN	0	-0.067	-0.032	53.946	0.022	0.022	0.000	0.000	0.000	0.000
37	A	110	VAL	0	0.036	0.035	49.331	0.016	0.016	0.000	0.000	0.000	0.000
38	A	111	THR	0	-0.047	-0.036	46.061	-0.056	-0.056	0.000	0.000	0.000	0.000
39	A	112	TRP	0	-0.024	-0.015	43.614	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	113	ASP	-1	-0.793	-0.904	41.772	-7.957	-7.957	0.000	0.000	0.000	0.000
41	A	114	VAL	0	-0.022	-0.023	36.327	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	115	ASP	-1	-0.815	-0.897	39.038	-8.360	-8.360	0.000	0.000	0.000	0.000
43	A	116	LEU	0	-0.003	0.005	40.227	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	117	TYR	0	-0.077	-0.078	37.349	0.206	0.206	0.000	0.000	0.000	0.000
45	A	118	GLY	0	0.058	0.026	37.781	-0.106	-0.106	0.000	0.000	0.000	0.000
46	A	119	GLU	-1	-0.977	-0.985	38.581	-7.420	-7.420	0.000	0.000	0.000	0.000
47	A	120	LEU	0	-0.037	-0.032	41.722	0.040	0.040	0.000	0.000	0.000	0.000
48	A	121	LEU	0	-0.041	-0.018	35.793	0.064	0.064	0.000	0.000	0.000	0.000
49	A	122	LYS	1	0.910	0.965	36.840	8.621	8.621	0.000	0.000	0.000	0.000
50	A	123	ILE	0	-0.050	-0.007	40.171	0.132	0.132	0.000	0.000	0.000	0.000
51	A	124	GLY	0	0.048	0.019	41.408	0.115	0.115	0.000	0.000	0.000	0.000
52	A	125	GLY	0	0.005	0.017	40.953	-0.162	-0.162	0.000	0.000	0.000	0.000
53	A	126	GLY	0	0.040	0.011	42.014	0.084	0.084	0.000	0.000	0.000	0.000
54	A	127	LYS	1	0.905	0.941	43.223	7.169	7.169	0.000	0.000	0.000	0.000
55	A	128	GLU	-1	-0.822	-0.899	44.925	-6.987	-6.987	0.000	0.000	0.000	0.000
56	A	129	ARG	1	0.886	0.952	38.342	8.304	8.304	0.000	0.000	0.000	0.000
57	A	130	MET	0	-0.006	0.001	45.841	0.093	0.093	0.000	0.000	0.000	0.000
58	A	131	THR	0	-0.022	-0.020	48.304	0.170	0.170	0.000	0.000	0.000	0.000
59	A	132	ALA	0	-0.035	-0.019	48.260	0.136	0.136	0.000	0.000	0.000	0.000
60	A	133	TYR	0	0.039	0.024	48.358	0.096	0.096	0.000	0.000	0.000	0.000
61	A	134	PHE	0	0.033	0.003	50.358	0.090	0.090	0.000	0.000	0.000	0.000
62	A	135	ASN	0	0.003	0.004	53.603	0.197	0.197	0.000	0.000	0.000	0.000
63	A	136	LYS	1	0.870	0.953	51.323	6.381	6.381	0.000	0.000	0.000	0.000
64	A	137	VAL	0	-0.012	-0.015	51.981	0.068	0.068	0.000	0.000	0.000	0.000
65	A	138	GLY	0	0.001	0.026	54.988	0.104	0.104	0.000	0.000	0.000	0.000
66	A	139	TRP	0	-0.005	-0.035	54.680	-0.131	-0.131	0.000	0.000	0.000	0.000
67	A	140	PRO	0	0.015	0.008	54.658	0.088	0.088	0.000	0.000	0.000	0.000
68	A	141	GLU	-1	-0.844	-0.911	57.660	-5.092	-5.092	0.000	0.000	0.000	0.000
69	A	142	LYS	1	0.885	0.937	57.808	5.608	5.608	0.000	0.000	0.000	0.000
70	A	143	ALA	0	-0.025	0.012	57.302	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	144	PRO	0	0.011	0.014	58.284	0.094	0.094	0.000	0.000	0.000	0.000
72	A	145	LYS	1	0.839	0.895	60.846	5.119	5.119	0.000	0.000	0.000	0.000
73	A	146	ASP	-1	-0.775	-0.872	62.738	-5.149	-5.149	0.000	0.000	0.000	0.000
74	A	147	GLU	-1	-0.853	-0.925	58.099	-5.643	-5.643	0.000	0.000	0.000	0.000
75	A	148	ALA	0	-0.060	-0.029	58.414	-0.127	-0.127	0.000	0.000	0.000	0.000
76	A	149	GLU	-1	-0.918	-0.978	58.222	-5.226	-5.226	0.000	0.000	0.000	0.000
77	A	150	ARG	1	0.826	0.907	56.762	5.369	5.369	0.000	0.000	0.000	0.000
78	A	151	LYS	1	0.950	0.981	52.981	5.822	5.822	0.000	0.000	0.000	0.000
79	A	152	GLU	-1	-0.922	-0.956	53.234	-6.127	-6.127	0.000	0.000	0.000	0.000
80	A	153	PHE	0	0.002	-0.003	53.629	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	154	ILE	0	-0.016	-0.007	49.614	-0.131	-0.131	0.000	0.000	0.000	0.000
82	A	155	ALA	0	-0.020	-0.005	49.280	-0.190	-0.190	0.000	0.000	0.000	0.000
83	A	156	GLY	0	0.049	0.011	48.945	-0.149	-0.149	0.000	0.000	0.000	0.000
84	A	157	LEU	0	-0.027	-0.006	49.039	-0.069	-0.069	0.000	0.000	0.000	0.000
85	A	158	HIS	0	0.039	0.013	41.685	-0.079	-0.079	0.000	0.000	0.000	0.000
86	A	159	LYS	1	0.845	0.920	44.501	6.402	6.402	0.000	0.000	0.000	0.000
87	A	160	GLN	0	0.029	0.023	44.965	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	161	LYS	1	0.863	0.931	38.839	7.997	7.997	0.000	0.000	0.000	0.000
89	A	162	THR	0	-0.079	-0.058	39.801	-0.306	-0.306	0.000	0.000	0.000	0.000
90	A	163	GLU	-1	-0.879	-0.936	40.399	-7.016	-7.016	0.000	0.000	0.000	0.000
91	A	164	LEU	0	-0.008	-0.002	41.459	-0.138	-0.138	0.000	0.000	0.000	0.000
92	A	165	PHE	0	0.012	0.007	33.256	-0.130	-0.130	0.000	0.000	0.000	0.000
93	A	166	MET	0	-0.009	-0.003	34.214	-0.259	-0.259	0.000	0.000	0.000	0.000
94	A	167	VAL	0	-0.020	-0.006	37.081	-0.136	-0.136	0.000	0.000	0.000	0.000
95	A	168	LEU	0	-0.014	-0.009	37.158	-0.077	-0.077	0.000	0.000	0.000	0.000
96	A	169	ILE	0	-0.001	0.009	31.783	-0.182	-0.182	0.000	0.000	0.000	0.000
97	A	170	GLU	-1	-0.914	-0.963	33.884	-9.078	-9.078	0.000	0.000	0.000	0.000
98	A	171	LYS	1	0.849	0.913	35.882	7.669	7.669	0.000	0.000	0.000	0.000
99	A	172	LYS	1	0.842	0.918	31.919	9.824	9.824	0.000	0.000	0.000	0.000
100	A	173	LEU	0	-0.025	-0.008	34.190	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	174	LEU	0	-0.012	0.008	31.009	0.064	0.064	0.000	0.000	0.000	0.000
102	A	175	PRO	0	-0.005	0.001	30.300	-0.219	-0.219	0.000	0.000	0.000	0.000
103	A	176	LEU	0	0.003	-0.011	24.141	-0.125	-0.125	0.000	0.000	0.000	0.000
104	A	177	ARG	1	0.782	0.897	24.176	12.998	12.998	0.000	0.000	0.000	0.000
105	A	178	PRO	0	0.040	0.000	23.651	-0.442	-0.442	0.000	0.000	0.000	0.000
106	A	179	GLY	0	0.017	0.010	19.641	-0.423	-0.423	0.000	0.000	0.000	0.000
107	A	180	VAL	0	-0.013	-0.004	18.696	-1.123	-1.123	0.000	0.000	0.000	0.000
108	A	181	ALA	0	0.008	-0.005	19.165	-0.724	-0.724	0.000	0.000	0.000	0.000
109	A	182	LYS	1	0.776	0.890	15.666	18.774	18.774	0.000	0.000	0.000	0.000
110	A	183	LEU	0	0.001	0.003	12.466	-1.198	-1.198	0.000	0.000	0.000	0.000
111	A	184	VAL	0	0.002	0.002	14.354	-1.529	-1.529	0.000	0.000	0.000	0.000
112	A	185	ASP	-1	-0.776	-0.850	15.524	-16.525	-16.525	0.000	0.000	0.000	0.000
113	A	186	GLN	0	0.024	0.024	11.997	-1.742	-1.742	0.000	0.000	0.000	0.000
114	A	187	ALA	0	0.007	0.002	10.836	-1.851	-1.851	0.000	0.000	0.000	0.000
115	A	188	LEU	0	-0.002	-0.006	11.530	-0.809	-0.809	0.000	0.000	0.000	0.000
116	A	189	THR	0	-0.084	-0.063	14.168	0.107	0.107	0.000	0.000	0.000	0.000
117	A	190	ASN	0	-0.090	-0.053	8.513	-1.528	-1.528	0.000	0.000	0.000	0.000
118	A	191	GLY	0	-0.014	0.003	8.902	-2.523	-2.523	0.000	0.000	0.000	0.000
119	A	192	VAL	0	-0.058	-0.010	6.764	-0.578	-0.578	0.000	0.000	0.000	0.000
120	A	193	LYS	1	0.886	0.939	9.273	23.394	23.394	0.000	0.000	0.000	0.000
121	A	194	VAL	0	0.045	0.016	11.912	-1.135	-1.135	0.000	0.000	0.000	0.000
122	A	195	ALA	0	-0.019	-0.013	14.681	1.005	1.005	0.000	0.000	0.000	0.000
123	A	196	VAL	0	0.000	0.012	17.498	-0.497	-0.497	0.000	0.000	0.000	0.000
124	A	197	CYS	0	-0.035	-0.008	18.854	0.328	0.328	0.000	0.000	0.000	0.000
125	A	198	SER	0	0.026	0.009	21.588	0.157	0.157	0.000	0.000	0.000	0.000
126	A	199	THR	0	0.001	-0.011	25.138	0.085	0.085	0.000	0.000	0.000	0.000
127	A	200	SER	0	-0.011	0.010	28.402	0.582	0.582	0.000	0.000	0.000	0.000
128	A	201	ASN	0	-0.008	-0.019	29.572	-0.134	-0.134	0.000	0.000	0.000	0.000
129	A	202	GLU	-1	-0.833	-0.935	28.929	-10.214	-10.214	0.000	0.000	0.000	0.000
130	A	203	LYS	1	1.025	1.015	29.968	8.255	8.255	0.000	0.000	0.000	0.000
131	A	204	ALA	0	-0.004	-0.004	31.804	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	205	VAL	0	0.067	0.022	25.222	-0.152	-0.152	0.000	0.000	0.000	0.000
133	A	206	SER	0	-0.007	-0.005	27.075	-0.405	-0.405	0.000	0.000	0.000	0.000
134	A	207	ALA	0	-0.011	0.017	28.332	-0.097	-0.097	0.000	0.000	0.000	0.000
135	A	208	ILE	0	0.020	0.002	26.183	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	209	VAL	0	0.012	0.003	23.107	-0.225	-0.225	0.000	0.000	0.000	0.000
137	A	210	SER	0	-0.025	-0.040	25.668	0.029	0.029	0.000	0.000	0.000	0.000
138	A	211	CYS	0	-0.079	-0.019	28.001	0.234	0.234	0.000	0.000	0.000	0.000
139	A	212	LEU	0	0.005	0.008	27.491	0.191	0.191	0.000	0.000	0.000	0.000
140	A	213	LEU	0	0.007	0.016	21.268	-0.294	-0.294	0.000	0.000	0.000	0.000
141	A	214	GLY	0	0.022	0.035	24.699	-0.243	-0.243	0.000	0.000	0.000	0.000
142	A	215	PRO	0	0.015	-0.010	25.423	-0.377	-0.377	0.000	0.000	0.000	0.000
143	A	216	GLU	-1	-0.855	-0.923	22.170	-13.926	-13.926	0.000	0.000	0.000	0.000
144	A	217	ARG	1	0.779	0.839	20.612	13.827	13.827	0.000	0.000	0.000	0.000
145	A	218	ALA	0	0.007	-0.012	21.108	-0.433	-0.433	0.000	0.000	0.000	0.000
146	A	219	GLU	-1	-0.981	-0.980	22.959	-12.182	-12.182	0.000	0.000	0.000	0.000
147	A	220	LYS	1	0.820	0.910	17.896	14.951	14.951	0.000	0.000	0.000	0.000
148	A	221	ILE	0	-0.031	-0.001	17.798	-1.009	-1.009	0.000	0.000	0.000	0.000
149	A	222	LYS	1	0.912	0.968	18.632	15.422	15.422	0.000	0.000	0.000	0.000
150	A	223	ILE	0	0.030	0.008	20.336	-0.408	-0.408	0.000	0.000	0.000	0.000
151	A	224	PHE	0	-0.004	-0.001	18.952	0.292	0.292	0.000	0.000	0.000	0.000
152	A	225	ALA	0	0.051	0.021	23.895	-0.194	-0.194	0.000	0.000	0.000	0.000
153	A	226	GLY	0	0.014	0.008	27.156	0.251	0.251	0.000	0.000	0.000	0.000
154	A	227	ASP	-1	-0.905	-0.949	29.688	-9.376	-9.376	0.000	0.000	0.000	0.000
155	A	228	VAL	0	-0.040	-0.002	25.772	0.088	0.088	0.000	0.000	0.000	0.000
156	A	229	VAL	0	0.023	0.021	25.380	-0.115	-0.115	0.000	0.000	0.000	0.000
157	A	230	PRO	0	0.007	0.007	28.567	0.173	0.173	0.000	0.000	0.000	0.000
158	A	231	LYS	1	0.848	0.917	28.582	10.480	10.480	0.000	0.000	0.000	0.000
159	A	232	LYS	1	0.827	0.902	28.047	9.488	9.488	0.000	0.000	0.000	0.000
160	A	233	LYS	1	0.835	0.924	22.529	13.583	13.583	0.000	0.000	0.000	0.000
161	A	234	PRO	0	0.000	-0.001	26.398	0.413	0.413	0.000	0.000	0.000	0.000
162	A	235	ASP	-1	-0.854	-0.939	25.859	-11.529	-11.529	0.000	0.000	0.000	0.000
163	A	236	PRO	0	0.047	0.017	21.593	-0.082	-0.082	0.000	0.000	0.000	0.000
164	A	237	ALA	0	-0.039	-0.009	21.889	-0.525	-0.525	0.000	0.000	0.000	0.000
165	A	238	ILE	0	-0.005	-0.008	22.289	-0.207	-0.207	0.000	0.000	0.000	0.000
166	A	239	TYR	0	-0.033	-0.060	17.767	-0.468	-0.468	0.000	0.000	0.000	0.000
167	A	240	ASN	0	0.011	0.003	17.879	-1.255	-1.255	0.000	0.000	0.000	0.000
168	A	241	LEU	0	0.066	0.038	18.728	-0.466	-0.466	0.000	0.000	0.000	0.000
169	A	242	ALA	0	0.026	0.027	17.684	-0.073	-0.073	0.000	0.000	0.000	0.000
170	A	243	ALA	0	0.010	-0.004	14.399	-0.598	-0.598	0.000	0.000	0.000	0.000
171	A	244	GLU	-1	-0.931	-0.975	15.389	-14.202	-14.202	0.000	0.000	0.000	0.000
172	A	245	THR	0	-0.067	-0.043	18.054	0.196	0.196	0.000	0.000	0.000	0.000
173	A	246	LEU	0	-0.053	-0.027	13.601	0.128	0.128	0.000	0.000	0.000	0.000
174	A	247	GLY	0	-0.008	0.019	14.411	-0.693	-0.693	0.000	0.000	0.000	0.000
175	A	248	VAL	0	-0.110	-0.059	10.233	-1.455	-1.455	0.000	0.000	0.000	0.000
176	A	249	ASP	-1	-0.790	-0.883	8.882	-24.928	-24.928	0.000	0.000	0.000	0.000
177	A	250	PRO	0	0.076	0.021	10.104	-2.027	-2.027	0.000	0.000	0.000	0.000
178	A	251	SER	0	-0.008	-0.014	9.637	-1.475	-1.475	0.000	0.000	0.000	0.000
179	A	252	LYS	1	0.890	0.944	4.818	32.274	32.274	0.000	0.000	0.000	0.000
180	A	253	CYS	0	-0.054	-0.013	7.203	-2.087	-2.087	0.000	0.000	0.000	0.000
181	A	254	VAL	0	-0.006	-0.014	8.613	-0.238	-0.238	0.000	0.000	0.000	0.000
182	A	255	VAL	0	0.016	0.000	11.259	0.799	0.799	0.000	0.000	0.000	0.000
183	A	256	VAL	0	-0.027	-0.005	15.012	-0.641	-0.641	0.000	0.000	0.000	0.000
184	A	257	GLU	-1	-0.686	-0.843	17.263	-13.231	-13.231	0.000	0.000	0.000	0.000
185	A	258	ASP	-1	-0.804	-0.893	20.623	-12.708	-12.708	0.000	0.000	0.000	0.000
186	A	259	SER	0	0.040	0.052	23.810	0.492	0.492	0.000	0.000	0.000	0.000
187	A	260	ALA	0	0.060	0.023	24.249	-0.554	-0.554	0.000	0.000	0.000	0.000
188	A	261	ILE	0	-0.018	-0.022	25.374	-0.205	-0.205	0.000	0.000	0.000	0.000
189	A	262	GLY	0	0.027	0.000	23.952	-0.061	-0.061	0.000	0.000	0.000	0.000
190	A	263	LEU	0	0.013	0.016	19.488	-0.631	-0.631	0.000	0.000	0.000	0.000
191	A	264	ALA	0	-0.020	-0.008	20.948	-0.501	-0.501	0.000	0.000	0.000	0.000
192	A	265	ALA	0	-0.021	-0.002	22.465	-0.227	-0.227	0.000	0.000	0.000	0.000
193	A	266	ALA	0	0.010	-0.001	17.550	-0.382	-0.382	0.000	0.000	0.000	0.000
194	A	267	LYS	1	0.790	0.876	15.084	18.624	18.624	0.000	0.000	0.000	0.000
195	A	268	ALA	0	-0.019	-0.005	18.846	-0.169	-0.169	0.000	0.000	0.000	0.000
196	A	269	ALA	0	-0.024	-0.010	17.916	0.229	0.229	0.000	0.000	0.000	0.000
197	A	270	GLY	0	-0.041	-0.014	16.271	-0.686	-0.686	0.000	0.000	0.000	0.000
198	A	271	MET	0	-0.084	-0.015	13.019	-1.444	-1.444	0.000	0.000	0.000	0.000
199	A	272	THR	0	0.004	0.017	9.880	0.702	0.702	0.000	0.000	0.000	0.000
200	A	273	CYS	0	-0.064	-0.020	12.304	0.439	0.439	0.000	0.000	0.000	0.000
201	A	274	ILE	0	-0.001	0.005	11.658	-0.075	-0.075	0.000	0.000	0.000	0.000
202	A	275	VAL	0	0.022	0.013	16.021	0.552	0.552	0.000	0.000	0.000	0.000
203	A	276	THR	0	-0.049	-0.035	18.738	-0.441	-0.441	0.000	0.000	0.000	0.000
204	A	277	LYS	1	0.892	0.958	21.337	12.599	12.599	0.000	0.000	0.000	0.000
205	A	278	SER	0	-0.005	-0.004	24.996	0.144	0.144	0.000	0.000	0.000	0.000
206	A	279	GLY	0	-0.068	-0.054	27.649	0.160	0.160	0.000	0.000	0.000	0.000
207	A	280	TYR	0	-0.114	-0.083	30.850	0.352	0.352	0.000	0.000	0.000	0.000
208	A	281	THR	0	0.046	0.026	26.666	0.228	0.228	0.000	0.000	0.000	0.000
209	A	282	ALA	0	-0.018	-0.016	28.132	-0.266	-0.266	0.000	0.000	0.000	0.000
210	A	283	ASP	-1	-0.937	-0.971	29.025	-9.921	-9.921	0.000	0.000	0.000	0.000
211	A	284	GLU	-1	-0.882	-0.933	28.207	-10.937	-10.937	0.000	0.000	0.000	0.000
212	A	285	ASP	-1	-0.912	-0.952	27.009	-11.948	-11.948	0.000	0.000	0.000	0.000
213	A	286	PHE	0	0.004	-0.032	22.474	-0.394	-0.394	0.000	0.000	0.000	0.000
214	A	287	GLU	-1	-0.950	-0.962	22.187	-12.791	-12.791	0.000	0.000	0.000	0.000
215	A	288	ASN	0	-0.038	-0.023	21.067	-0.599	-0.599	0.000	0.000	0.000	0.000
216	A	289	ALA	0	-0.003	-0.007	18.440	-0.708	-0.708	0.000	0.000	0.000	0.000
217	A	290	ASP	-1	-0.791	-0.863	13.329	-21.837	-21.837	0.000	0.000	0.000	0.000
218	A	291	ALA	0	-0.010	-0.014	14.198	-0.718	-0.718	0.000	0.000	0.000	0.000
219	A	292	VAL	0	0.008	0.004	16.172	0.407	0.407	0.000	0.000	0.000	0.000
220	A	293	PHE	0	-0.004	0.003	15.013	0.028	0.028	0.000	0.000	0.000	0.000
221	A	294	ASP	-1	-0.771	-0.855	20.753	-13.180	-13.180	0.000	0.000	0.000	0.000
222	A	295	CYS	0	-0.079	-0.033	22.056	0.333	0.333	0.000	0.000	0.000	0.000
223	A	296	ILE	0	0.049	0.029	16.414	-0.555	-0.555	0.000	0.000	0.000	0.000
224	A	297	GLY	0	0.051	0.023	18.342	-0.606	-0.606	0.000	0.000	0.000	0.000
225	A	298	ASP	-1	-0.807	-0.906	19.255	-15.862	-15.862	0.000	0.000	0.000	0.000
226	A	299	PRO	0	-0.014	-0.001	18.587	0.528	0.528	0.000	0.000	0.000	0.000
227	A	300	PRO	0	-0.040	-0.022	21.316	0.405	0.405	0.000	0.000	0.000	0.000
228	A	301	GLU	-1	-0.935	-0.973	22.611	-12.110	-12.110	0.000	0.000	0.000	0.000
229	A	302	GLU	-1	-0.872	-0.914	15.771	-19.833	-19.833	0.000	0.000	0.000	0.000
230	A	303	ARG	1	0.762	0.850	18.235	13.928	13.928	0.000	0.000	0.000	0.000
231	A	304	PHE	0	-0.012	-0.012	12.805	-0.905	-0.905	0.000	0.000	0.000	0.000
232	A	305	ASP	-1	-0.791	-0.886	10.383	-28.251	-28.251	0.000	0.000	0.000	0.000
233	A	306	LEU	0	0.043	0.007	8.020	-1.832	-1.832	0.000	0.000	0.000	0.000
234	A	307	ALA	0	-0.003	0.007	5.980	-6.209	-6.209	0.000	0.000	0.000	0.000
235	A	308	PHE	0	0.013	0.015	6.148	-6.559	-6.559	0.000	0.000	0.000	0.000
236	A	309	CYS	0	-0.033	-0.016	7.951	-0.565	-0.565	0.000	0.000	0.000	0.000
242	A	315	LYS	1	0.829	0.898	7.811	28.528	28.528	0.000	0.000	0.000	0.000
243	A	316	GLN	0	0.014	0.009	11.554	-0.213	-0.213	0.000	0.000	0.000	0.000
244	A	317	PHE	0	-0.014	-0.007	12.261	0.659	0.659	0.000	0.000	0.000	0.000
245	A	318	VAL	0	-0.018	-0.009	16.816	0.102	0.102	0.000	0.000	0.000	0.000
246	A	319	SER	-1	-0.952	-0.964	19.555	-13.641	-13.641	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:74:THR)