FMO DATABASE

FMODB ID: 4YG4N

Calculation Name: 3BO5-A-Xray547

Preferred Name: Histone-lysine N-methyltransferase SETMAR

Target Type: SINGLE PROTEIN

Ligand Name: s-adenosyl-l-homocysteine | glycerol | zinc ion

Ligand 3-letter code: SAH | GOL | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3BO5

Chain ID: A

ChEMBL ID: CHEMBL2189111

UniProt ID: Q53H47

Base Structure: X-ray

Registration Date: 2025-10-05

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	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3906786.72722
FMO2-HF: Nuclear repulsion	3794963.998647
FMO2-HF: Total energy	-111822.728573
FMO2-MP2: Total energy	-112139.041523

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:11:THR)

Summations of interaction energy for fragment #1(A:11: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.
-11.864	-10.061	-0.009	-0.783	-1.011	-0.002

Interaction energy analysis for fragmet #1(A:11:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.897

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	13	GLN	0	-0.049	-0.024	3.779	-2.278	-0.475	-0.009	-0.783	-1.011	-0.002
4	A	14	LEU	0	-0.027	-0.026	5.847	4.461	4.461	0.000	0.000	0.000	0.000
5	A	15	ASP	-1	-0.781	-0.882	8.241	-18.979	-18.979	0.000	0.000	0.000	0.000
6	A	16	VAL	0	-0.013	-0.011	10.015	-1.438	-1.438	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.030	0.013	12.080	0.530	0.530	0.000	0.000	0.000	0.000
8	A	18	CYS	0	-0.103	-0.050	10.791	0.154	0.154	0.000	0.000	0.000	0.000
9	A	19	GLY	0	0.001	-0.004	11.855	0.229	0.229	0.000	0.000	0.000	0.000
10	A	20	GLN	0	-0.056	-0.035	13.906	1.839	1.839	0.000	0.000	0.000	0.000
11	A	21	GLU	-1	-0.787	-0.875	17.022	-13.606	-13.606	0.000	0.000	0.000	0.000
12	A	22	ASN	0	-0.089	-0.057	18.371	-0.572	-0.572	0.000	0.000	0.000	0.000
13	A	23	LEU	0	-0.053	-0.027	18.684	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	24	PRO	0	-0.023	-0.006	13.348	-0.139	-0.139	0.000	0.000	0.000	0.000
15	A	25	VAL	0	-0.020	-0.007	14.310	1.023	1.023	0.000	0.000	0.000	0.000
16	A	26	GLY	0	0.035	0.035	12.336	-1.488	-1.488	0.000	0.000	0.000	0.000
17	A	27	ALA	0	0.029	0.011	10.860	1.420	1.420	0.000	0.000	0.000	0.000
18	A	28	TRP	0	0.008	0.013	12.832	-0.168	-0.168	0.000	0.000	0.000	0.000
19	A	29	PRO	0	0.004	-0.015	13.912	1.208	1.208	0.000	0.000	0.000	0.000
20	A	30	PRO	0	0.034	-0.002	10.698	-1.350	-1.350	0.000	0.000	0.000	0.000
21	A	31	GLY	0	-0.012	0.003	7.266	1.311	1.311	0.000	0.000	0.000	0.000
22	A	32	ALA	0	-0.067	-0.029	8.349	0.086	0.086	0.000	0.000	0.000	0.000
23	A	33	ALA	0	0.045	0.022	8.989	0.471	0.471	0.000	0.000	0.000	0.000
24	A	34	PRO	0	-0.038	-0.017	10.899	1.143	1.143	0.000	0.000	0.000	0.000
25	A	35	ALA	0	0.002	-0.004	12.446	-1.445	-1.445	0.000	0.000	0.000	0.000
26	A	36	PRO	0	-0.014	-0.021	10.393	0.739	0.739	0.000	0.000	0.000	0.000
27	A	37	PHE	0	-0.029	-0.006	12.771	1.162	1.162	0.000	0.000	0.000	0.000
28	A	38	GLN	0	-0.013	-0.008	13.636	-0.944	-0.944	0.000	0.000	0.000	0.000
29	A	39	TYR	0	-0.032	-0.044	14.256	0.815	0.815	0.000	0.000	0.000	0.000
30	A	40	THR	0	-0.002	-0.005	16.026	0.057	0.057	0.000	0.000	0.000	0.000
31	A	41	PRO	0	0.001	0.007	19.390	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	42	ASP	-1	-0.865	-0.923	21.438	-11.161	-11.161	0.000	0.000	0.000	0.000
33	A	43	HIS	0	-0.065	-0.034	23.898	-0.604	-0.604	0.000	0.000	0.000	0.000
34	A	44	VAL	0	0.015	0.013	22.963	0.103	0.103	0.000	0.000	0.000	0.000
35	A	45	VAL	0	0.016	0.003	26.240	0.220	0.220	0.000	0.000	0.000	0.000
36	A	46	GLY	0	0.033	0.029	27.130	-0.414	-0.414	0.000	0.000	0.000	0.000
37	A	47	PRO	0	-0.036	-0.031	27.779	0.398	0.398	0.000	0.000	0.000	0.000
38	A	48	GLY	0	-0.001	-0.018	31.026	0.053	0.053	0.000	0.000	0.000	0.000
39	A	49	ALA	0	-0.030	0.003	32.657	0.228	0.228	0.000	0.000	0.000	0.000
40	A	50	ASP	-1	-0.911	-0.964	34.477	-8.005	-8.005	0.000	0.000	0.000	0.000
41	A	51	ILE	0	-0.035	-0.011	36.041	0.128	0.128	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.789	-0.871	31.319	-10.056	-10.056	0.000	0.000	0.000	0.000
43	A	53	PRO	0	-0.036	-0.028	29.227	0.208	0.208	0.000	0.000	0.000	0.000
44	A	54	THR	0	-0.062	-0.056	27.966	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	55	GLN	0	-0.028	0.000	31.147	0.049	0.049	0.000	0.000	0.000	0.000
46	A	56	ILE	0	0.004	-0.012	34.788	0.109	0.109	0.000	0.000	0.000	0.000
47	A	57	THR	0	-0.051	-0.026	37.111	0.166	0.166	0.000	0.000	0.000	0.000
48	A	58	PHE	0	-0.020	-0.011	39.137	0.311	0.311	0.000	0.000	0.000	0.000
49	A	59	PRO	0	0.008	0.001	41.133	-0.124	-0.124	0.000	0.000	0.000	0.000
50	A	60	GLY	0	0.060	0.035	42.529	0.018	0.018	0.000	0.000	0.000	0.000
51	A	61	CYS	0	-0.042	-0.027	43.108	0.150	0.150	0.000	0.000	0.000	0.000
52	A	62	ILE	0	0.022	0.000	45.478	-0.072	-0.072	0.000	0.000	0.000	0.000
53	A	63	CYS	0	-0.046	-0.008	45.728	0.073	0.073	0.000	0.000	0.000	0.000
54	A	64	VAL	0	0.026	-0.001	45.415	-0.118	-0.118	0.000	0.000	0.000	0.000
55	A	65	LYS	1	0.955	0.968	46.951	5.790	5.790	0.000	0.000	0.000	0.000
56	A	66	THR	0	0.016	0.023	48.736	0.105	0.105	0.000	0.000	0.000	0.000
57	A	67	PRO	0	0.019	0.006	44.841	-0.080	-0.080	0.000	0.000	0.000	0.000
58	A	68	CYS	0	-0.037	-0.037	43.181	0.126	0.126	0.000	0.000	0.000	0.000
59	A	69	LEU	0	0.069	0.033	45.644	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	70	PRO	0	0.070	0.024	47.614	0.031	0.031	0.000	0.000	0.000	0.000
61	A	71	GLY	0	-0.025	0.007	49.703	0.100	0.100	0.000	0.000	0.000	0.000
62	A	72	THR	0	-0.033	-0.023	50.994	0.036	0.036	0.000	0.000	0.000	0.000
63	A	73	CYS	0	-0.030	0.001	45.541	-0.087	-0.087	0.000	0.000	0.000	0.000
64	A	74	SER	0	-0.018	-0.012	46.846	0.006	0.006	0.000	0.000	0.000	0.000
65	A	75	CYS	0	0.009	-0.005	42.219	0.009	0.009	0.000	0.000	0.000	0.000
66	A	76	LEU	0	-0.012	0.008	42.978	-0.094	-0.094	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.907	0.937	46.165	6.636	6.636	0.000	0.000	0.000	0.000
68	A	78	HIS	0	0.037	0.030	46.523	0.198	0.198	0.000	0.000	0.000	0.000
69	A	79	GLY	0	0.030	0.028	47.721	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	80	GLU	-1	-0.923	-0.956	43.681	-7.147	-7.147	0.000	0.000	0.000	0.000
71	A	81	ASN	0	0.014	-0.003	39.989	0.074	0.074	0.000	0.000	0.000	0.000
72	A	82	TYR	0	-0.043	-0.049	35.364	-0.104	-0.104	0.000	0.000	0.000	0.000
73	A	83	ASP	-1	-0.820	-0.909	39.351	-7.685	-7.685	0.000	0.000	0.000	0.000
74	A	84	ASP	-1	-0.885	-0.942	39.049	-7.735	-7.735	0.000	0.000	0.000	0.000
75	A	85	ASN	0	-0.044	-0.009	36.803	-0.192	-0.192	0.000	0.000	0.000	0.000
76	A	86	SER	0	-0.031	-0.019	33.745	-0.360	-0.360	0.000	0.000	0.000	0.000
77	A	87	CYS	0	-0.081	-0.031	34.775	-0.338	-0.338	0.000	0.000	0.000	0.000
78	A	88	LEU	0	-0.018	-0.009	36.625	0.218	0.218	0.000	0.000	0.000	0.000
79	A	89	ARG	1	0.863	0.922	38.407	7.380	7.380	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.800	-0.885	41.339	-7.114	-7.114	0.000	0.000	0.000	0.000
81	A	91	ILE	0	-0.019	-0.008	40.834	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	92	GLY	0	-0.022	-0.015	43.910	0.029	0.029	0.000	0.000	0.000	0.000
83	A	93	SER	0	-0.043	-0.054	46.440	0.176	0.176	0.000	0.000	0.000	0.000
84	A	94	GLY	0	0.055	0.053	48.726	0.171	0.171	0.000	0.000	0.000	0.000
85	A	95	GLY	0	0.041	0.010	49.809	-0.058	-0.058	0.000	0.000	0.000	0.000
86	A	96	LYS	1	0.811	0.894	51.014	6.009	6.009	0.000	0.000	0.000	0.000
87	A	97	TYR	0	-0.041	-0.025	48.930	0.038	0.038	0.000	0.000	0.000	0.000
88	A	98	ALA	0	0.080	0.059	44.662	0.082	0.082	0.000	0.000	0.000	0.000
89	A	99	GLU	-1	-0.916	-0.965	45.977	-6.616	-6.616	0.000	0.000	0.000	0.000
90	A	100	PRO	0	-0.055	-0.019	42.654	-0.173	-0.173	0.000	0.000	0.000	0.000
91	A	101	VAL	0	0.053	0.024	38.280	0.088	0.088	0.000	0.000	0.000	0.000
92	A	102	PHE	0	-0.045	-0.022	39.522	-0.127	-0.127	0.000	0.000	0.000	0.000
93	A	103	GLU	-1	-0.676	-0.797	34.117	-9.084	-9.084	0.000	0.000	0.000	0.000
94	A	104	CYS	0	-0.047	-0.021	38.308	0.240	0.240	0.000	0.000	0.000	0.000
95	A	105	ASN	0	0.026	-0.007	36.428	-0.114	-0.114	0.000	0.000	0.000	0.000
96	A	106	VAL	0	0.045	0.020	34.318	0.129	0.129	0.000	0.000	0.000	0.000
97	A	107	LEU	0	-0.022	0.000	36.612	0.118	0.118	0.000	0.000	0.000	0.000
98	A	108	CYS	0	-0.143	-0.021	39.993	0.241	0.241	0.000	0.000	0.000	0.000
99	A	109	ARG	1	0.963	0.984	40.492	6.581	6.581	0.000	0.000	0.000	0.000
100	A	110	CYS	0	-0.040	-0.001	41.468	0.010	0.010	0.000	0.000	0.000	0.000
101	A	111	SER	0	0.035	0.015	39.623	-0.222	-0.222	0.000	0.000	0.000	0.000
102	A	112	ASP	-1	-0.801	-0.926	34.291	-9.015	-9.015	0.000	0.000	0.000	0.000
103	A	113	HIS	0	0.014	0.014	34.720	-0.262	-0.262	0.000	0.000	0.000	0.000
104	A	114	CYS	0	-0.099	-0.031	37.390	0.207	0.207	0.000	0.000	0.000	0.000
105	A	115	ARG	1	0.904	0.909	37.896	7.107	7.107	0.000	0.000	0.000	0.000
106	A	116	ASN	0	-0.014	-0.035	38.401	-0.132	-0.132	0.000	0.000	0.000	0.000
107	A	117	ARG	1	0.761	0.883	34.588	8.390	8.390	0.000	0.000	0.000	0.000
108	A	118	VAL	0	0.024	0.012	32.396	-0.112	-0.112	0.000	0.000	0.000	0.000
109	A	119	VAL	0	-0.009	-0.006	29.855	-0.312	-0.312	0.000	0.000	0.000	0.000
110	A	120	GLN	0	-0.053	-0.055	28.920	-0.292	-0.292	0.000	0.000	0.000	0.000
111	A	121	LYS	1	0.826	0.927	28.771	9.312	9.312	0.000	0.000	0.000	0.000
112	A	122	GLY	0	0.088	0.066	24.893	-0.329	-0.329	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.030	-0.020	19.870	0.390	0.390	0.000	0.000	0.000	0.000
114	A	124	GLN	0	-0.039	-0.024	23.943	0.035	0.035	0.000	0.000	0.000	0.000
115	A	125	PHE	0	-0.014	-0.003	24.047	0.402	0.402	0.000	0.000	0.000	0.000
116	A	126	HIS	1	0.856	0.911	18.616	13.967	13.967	0.000	0.000	0.000	0.000
117	A	127	PHE	0	0.037	0.012	19.053	0.486	0.486	0.000	0.000	0.000	0.000
118	A	128	GLN	0	0.042	0.015	15.972	-0.384	-0.384	0.000	0.000	0.000	0.000
119	A	129	VAL	0	0.004	0.018	15.166	1.034	1.034	0.000	0.000	0.000	0.000
120	A	130	PHE	0	-0.033	-0.029	15.807	-1.236	-1.236	0.000	0.000	0.000	0.000
121	A	131	LYS	1	0.925	0.974	16.966	17.736	17.736	0.000	0.000	0.000	0.000
122	A	132	THR	0	-0.021	-0.014	18.859	0.779	0.779	0.000	0.000	0.000	0.000
123	A	133	HIS	0	0.013	-0.011	22.443	-0.492	-0.492	0.000	0.000	0.000	0.000
124	A	134	LYS	1	0.859	0.928	24.712	10.575	10.575	0.000	0.000	0.000	0.000
125	A	135	LYS	1	0.839	0.913	25.363	12.108	12.108	0.000	0.000	0.000	0.000
126	A	136	GLY	0	0.037	0.038	21.739	-0.147	-0.147	0.000	0.000	0.000	0.000
127	A	137	TRP	0	-0.027	-0.009	13.707	0.117	0.117	0.000	0.000	0.000	0.000
128	A	138	GLY	0	0.069	0.045	20.162	0.802	0.802	0.000	0.000	0.000	0.000
129	A	139	LEU	0	0.005	0.015	19.190	-1.005	-1.005	0.000	0.000	0.000	0.000
130	A	140	ARG	1	0.814	0.903	19.482	15.922	15.922	0.000	0.000	0.000	0.000
131	A	141	THR	0	0.028	0.010	21.451	-0.858	-0.858	0.000	0.000	0.000	0.000
132	A	142	LEU	0	-0.017	-0.013	17.868	-0.153	-0.153	0.000	0.000	0.000	0.000
133	A	143	GLU	-1	-0.815	-0.886	22.585	-12.679	-12.679	0.000	0.000	0.000	0.000
134	A	144	PHE	0	-0.008	0.004	25.911	0.026	0.026	0.000	0.000	0.000	0.000
135	A	145	ILE	0	-0.020	0.001	26.267	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	146	PRO	0	0.009	0.001	30.488	0.203	0.203	0.000	0.000	0.000	0.000
137	A	147	LYS	1	0.950	0.970	33.923	7.753	7.753	0.000	0.000	0.000	0.000
138	A	148	GLY	0	0.008	0.002	36.034	0.142	0.142	0.000	0.000	0.000	0.000
139	A	149	ARG	1	0.925	0.982	29.507	9.962	9.962	0.000	0.000	0.000	0.000
140	A	150	PHE	0	0.025	0.019	27.286	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	151	VAL	0	-0.032	-0.015	25.863	-0.193	-0.193	0.000	0.000	0.000	0.000
142	A	152	CYS	0	-0.019	-0.011	24.090	-0.547	-0.547	0.000	0.000	0.000	0.000
143	A	153	GLU	-1	-0.796	-0.909	25.503	-10.516	-10.516	0.000	0.000	0.000	0.000
144	A	154	TYR	0	-0.052	-0.040	25.267	-0.641	-0.641	0.000	0.000	0.000	0.000
145	A	155	ALA	0	0.041	0.004	24.231	0.448	0.448	0.000	0.000	0.000	0.000
146	A	156	GLY	0	0.065	0.011	23.284	-0.714	-0.714	0.000	0.000	0.000	0.000
147	A	157	GLU	-1	-0.785	-0.856	23.769	-11.814	-11.814	0.000	0.000	0.000	0.000
148	A	158	VAL	0	0.011	0.009	26.090	0.220	0.220	0.000	0.000	0.000	0.000
149	A	159	LEU	0	-0.033	-0.005	27.990	0.063	0.063	0.000	0.000	0.000	0.000
150	A	160	GLY	0	0.043	0.031	31.663	0.269	0.269	0.000	0.000	0.000	0.000
151	A	161	PHE	0	0.001	-0.022	34.682	-0.159	-0.159	0.000	0.000	0.000	0.000
152	A	162	SER	0	0.006	-0.017	36.636	-0.053	-0.053	0.000	0.000	0.000	0.000
153	A	163	GLU	-1	-0.750	-0.818	29.536	-10.228	-10.228	0.000	0.000	0.000	0.000
154	A	164	VAL	0	0.022	0.010	31.834	-0.257	-0.257	0.000	0.000	0.000	0.000
155	A	165	GLN	0	-0.025	-0.016	33.146	-0.058	-0.058	0.000	0.000	0.000	0.000
156	A	166	ARG	1	0.845	0.893	28.700	10.026	10.026	0.000	0.000	0.000	0.000
157	A	167	ARG	1	0.696	0.797	25.366	11.201	11.201	0.000	0.000	0.000	0.000
158	A	168	ILE	0	0.002	0.002	30.396	-0.196	-0.196	0.000	0.000	0.000	0.000
159	A	169	HIS	0	-0.034	-0.023	32.271	-0.087	-0.087	0.000	0.000	0.000	0.000
160	A	170	LEU	0	-0.055	-0.017	29.236	0.080	0.080	0.000	0.000	0.000	0.000
161	A	171	GLN	0	0.010	0.035	28.712	-0.061	-0.061	0.000	0.000	0.000	0.000
162	A	172	THR	0	-0.011	-0.031	27.003	0.361	0.361	0.000	0.000	0.000	0.000
163	A	173	LYS	1	0.925	0.941	29.224	9.541	9.541	0.000	0.000	0.000	0.000
164	A	174	SER	0	-0.031	-0.022	24.902	0.193	0.193	0.000	0.000	0.000	0.000
165	A	175	ASP	-1	-0.839	-0.880	24.480	-12.930	-12.930	0.000	0.000	0.000	0.000
166	A	176	SER	0	-0.031	-0.020	22.319	0.474	0.474	0.000	0.000	0.000	0.000
167	A	177	ASN	0	0.008	0.011	24.871	-0.159	-0.159	0.000	0.000	0.000	0.000
168	A	178	TYR	0	0.018	0.013	20.568	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	179	ILE	0	0.032	0.046	26.092	0.084	0.084	0.000	0.000	0.000	0.000
170	A	180	ILE	0	-0.019	-0.005	28.955	0.216	0.216	0.000	0.000	0.000	0.000
171	A	181	ALA	0	0.004	0.000	31.349	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	182	ILE	0	0.001	0.006	33.370	0.093	0.093	0.000	0.000	0.000	0.000
173	A	183	ARG	1	0.886	0.949	36.739	8.233	8.233	0.000	0.000	0.000	0.000
174	A	184	GLU	-1	-0.773	-0.859	39.534	-7.947	-7.947	0.000	0.000	0.000	0.000
175	A	185	HIS	0	-0.018	0.004	42.876	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	186	VAL	0	0.034	0.011	46.016	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	187	TYR	0	0.041	-0.010	47.361	0.119	0.119	0.000	0.000	0.000	0.000
178	A	188	ASN	0	-0.058	-0.024	49.238	0.146	0.146	0.000	0.000	0.000	0.000
179	A	189	GLY	0	0.005	0.022	52.200	0.092	0.092	0.000	0.000	0.000	0.000
180	A	190	GLN	0	-0.026	-0.006	48.665	-0.060	-0.060	0.000	0.000	0.000	0.000
181	A	191	VAL	0	0.033	0.006	45.033	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	192	MET	0	-0.039	-0.007	41.621	0.016	0.016	0.000	0.000	0.000	0.000
183	A	193	GLU	0	0.060	0.021	37.627	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	194	THR	0	-0.020	-0.011	32.989	-0.070	-0.070	0.000	0.000	0.000	0.000
185	A	195	PHE	0	-0.019	0.007	32.383	0.112	0.112	0.000	0.000	0.000	0.000
186	A	196	VAL	0	0.016	0.005	26.928	-0.060	-0.060	0.000	0.000	0.000	0.000
187	A	197	ASP	-1	-0.748	-0.846	25.389	-12.080	-12.080	0.000	0.000	0.000	0.000
188	A	198	PRO	0	0.003	0.016	21.931	-0.272	-0.272	0.000	0.000	0.000	0.000
189	A	199	THR	0	-0.071	-0.053	20.975	-0.823	-0.823	0.000	0.000	0.000	0.000
190	A	200	TYR	0	-0.020	-0.010	19.284	-0.737	-0.737	0.000	0.000	0.000	0.000
191	A	201	ILE	0	0.023	0.010	18.289	-0.917	-0.917	0.000	0.000	0.000	0.000
192	A	202	GLY	0	0.047	-0.001	18.964	0.899	0.899	0.000	0.000	0.000	0.000
193	A	203	ASN	0	0.034	0.037	18.693	-0.895	-0.895	0.000	0.000	0.000	0.000
194	A	204	ILE	0	0.005	-0.022	17.142	-0.150	-0.150	0.000	0.000	0.000	0.000
195	A	205	GLY	0	0.041	0.027	19.577	0.077	0.077	0.000	0.000	0.000	0.000
196	A	206	ARG	1	0.830	0.915	17.222	17.069	17.069	0.000	0.000	0.000	0.000
197	A	207	PHE	0	-0.052	-0.031	15.991	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	208	LEU	0	-0.008	0.016	21.730	0.155	0.155	0.000	0.000	0.000	0.000
199	A	209	ASN	0	-0.010	0.002	24.164	0.434	0.434	0.000	0.000	0.000	0.000
200	A	210	HIS	0	0.049	0.019	27.211	0.139	0.139	0.000	0.000	0.000	0.000
201	A	211	SER	0	-0.019	-0.036	31.009	-0.064	-0.064	0.000	0.000	0.000	0.000
202	A	212	CYS	0	-0.030	0.021	33.561	0.067	0.067	0.000	0.000	0.000	0.000
203	A	213	GLU	-1	-0.815	-0.880	36.254	-7.950	-7.950	0.000	0.000	0.000	0.000
204	A	214	PRO	0	-0.020	0.015	33.353	-0.208	-0.208	0.000	0.000	0.000	0.000
205	A	215	ASN	0	-0.023	-0.044	29.356	0.227	0.227	0.000	0.000	0.000	0.000
206	A	216	LEU	0	0.007	0.015	27.672	0.097	0.097	0.000	0.000	0.000	0.000
207	A	217	LEU	0	-0.024	-0.014	32.397	0.145	0.145	0.000	0.000	0.000	0.000
208	A	218	MET	0	-0.013	0.003	30.356	-0.065	-0.065	0.000	0.000	0.000	0.000
209	A	219	ILE	0	-0.027	-0.017	34.087	0.320	0.320	0.000	0.000	0.000	0.000
210	A	220	PRO	0	-0.002	-0.003	34.646	-0.261	-0.261	0.000	0.000	0.000	0.000
211	A	221	VAL	0	-0.005	0.007	34.101	0.265	0.265	0.000	0.000	0.000	0.000
212	A	222	ARG	1	0.802	0.876	34.976	7.828	7.828	0.000	0.000	0.000	0.000
213	A	223	ILE	0	0.057	0.015	32.254	0.101	0.101	0.000	0.000	0.000	0.000
214	A	224	ASP	-1	-0.802	-0.898	33.439	-8.750	-8.750	0.000	0.000	0.000	0.000
215	A	225	SER	0	0.014	0.021	34.190	0.343	0.343	0.000	0.000	0.000	0.000
216	A	226	MET	0	-0.013	-0.010	36.123	0.051	0.051	0.000	0.000	0.000	0.000
217	A	227	VAL	0	0.021	0.012	32.237	0.095	0.095	0.000	0.000	0.000	0.000
218	A	228	PRO	0	-0.064	-0.010	34.319	-0.095	-0.095	0.000	0.000	0.000	0.000
219	A	229	LYS	1	0.953	0.975	28.425	10.357	10.357	0.000	0.000	0.000	0.000
220	A	230	LEU	0	-0.023	-0.012	29.684	0.322	0.322	0.000	0.000	0.000	0.000
221	A	231	ALA	0	0.020	0.015	29.907	-0.390	-0.390	0.000	0.000	0.000	0.000
222	A	232	LEU	0	-0.021	-0.011	27.802	0.345	0.345	0.000	0.000	0.000	0.000
223	A	233	PHE	0	0.038	0.007	30.389	-0.230	-0.230	0.000	0.000	0.000	0.000
224	A	234	ALA	0	0.034	0.027	31.707	0.048	0.048	0.000	0.000	0.000	0.000
225	A	235	ALA	0	-0.018	-0.013	33.209	0.307	0.307	0.000	0.000	0.000	0.000
226	A	236	LYS	1	0.795	0.883	34.879	9.162	9.162	0.000	0.000	0.000	0.000
227	A	237	ASP	-1	-0.801	-0.897	34.724	-8.804	-8.804	0.000	0.000	0.000	0.000
228	A	238	ILE	0	-0.055	-0.014	28.841	0.022	0.022	0.000	0.000	0.000	0.000
229	A	239	VAL	0	-0.010	-0.008	29.932	-0.050	-0.050	0.000	0.000	0.000	0.000
230	A	240	PRO	0	0.008	-0.012	26.098	-0.282	-0.282	0.000	0.000	0.000	0.000
231	A	241	GLU	-1	-0.902	-0.944	22.964	-13.532	-13.532	0.000	0.000	0.000	0.000
232	A	242	GLU	-1	-0.834	-0.891	25.009	-10.360	-10.360	0.000	0.000	0.000	0.000
233	A	243	GLU	-1	-0.785	-0.895	24.864	-12.806	-12.806	0.000	0.000	0.000	0.000
234	A	244	LEU	0	-0.046	-0.003	23.802	0.569	0.569	0.000	0.000	0.000	0.000
235	A	245	SER	0	-0.009	-0.019	26.487	-0.131	-0.131	0.000	0.000	0.000	0.000
236	A	246	TYR	0	0.032	0.001	27.827	0.393	0.393	0.000	0.000	0.000	0.000
237	A	247	ASP	-1	-0.757	-0.851	31.865	-8.682	-8.682	0.000	0.000	0.000	0.000
238	A	248	TYR	0	-0.017	-0.053	27.254	0.021	0.021	0.000	0.000	0.000	0.000
239	A	249	SER	0	-0.019	-0.011	33.794	0.155	0.155	0.000	0.000	0.000	0.000
240	A	250	GLY	0	0.031	0.021	36.479	0.216	0.216	0.000	0.000	0.000	0.000
241	A	251	ARG	1	0.881	0.913	37.742	8.066	8.066	0.000	0.000	0.000	0.000
242	A	252	TYR	0	-0.004	-0.013	37.058	0.231	0.231	0.000	0.000	0.000	0.000
243	A	253	LEU	0	-0.017	-0.018	39.120	-0.099	-0.099	0.000	0.000	0.000	0.000
244	A	254	ASN	0	-0.061	-0.022	40.708	0.136	0.136	0.000	0.000	0.000	0.000
245	A	255	LEU	0	-0.027	-0.011	42.621	0.099	0.099	0.000	0.000	0.000	0.000
246	A	256	THR	0	-0.036	-0.008	45.237	0.176	0.176	0.000	0.000	0.000	0.000
247	A	257	VAL	0	-0.009	-0.023	45.987	-0.104	-0.104	0.000	0.000	0.000	0.000
248	A	258	SER	0	-0.010	-0.002	45.275	0.021	0.021	0.000	0.000	0.000	0.000
249	A	259	ALA	0	0.024	0.015	40.566	-0.067	-0.067	0.000	0.000	0.000	0.000
250	A	260	SER	0	-0.025	0.001	40.690	-0.075	-0.075	0.000	0.000	0.000	0.000
251	A	261	LYS	1	0.887	0.928	35.294	8.062	8.062	0.000	0.000	0.000	0.000
252	A	262	GLU	-1	-0.885	-0.940	35.969	-8.020	-8.020	0.000	0.000	0.000	0.000
253	A	263	ARG	1	0.823	0.900	26.855	11.205	11.205	0.000	0.000	0.000	0.000
254	A	264	LEU	0	-0.011	-0.006	31.930	0.254	0.254	0.000	0.000	0.000	0.000
255	A	265	ASP	-1	-0.869	-0.924	31.451	-9.652	-9.652	0.000	0.000	0.000	0.000
256	A	266	HIS	0	-0.041	-0.023	33.184	0.288	0.288	0.000	0.000	0.000	0.000
257	A	267	GLY	0	0.005	0.024	34.757	-0.146	-0.146	0.000	0.000	0.000	0.000
258	A	268	LYS	1	0.864	0.893	37.420	7.945	7.945	0.000	0.000	0.000	0.000
259	A	269	LEU	0	-0.061	-0.023	35.505	0.141	0.141	0.000	0.000	0.000	0.000
260	A	270	ARG	1	0.961	0.988	36.727	7.631	7.631	0.000	0.000	0.000	0.000
261	A	271	LYS	0	0.068	0.035	29.194	0.058	0.058	0.000	0.000	0.000	0.000
262	A	272	PRO	0	-0.014	-0.008	33.005	0.090	0.090	0.000	0.000	0.000	0.000
263	A	273	CYS	0	-0.009	0.032	32.542	-0.433	-0.433	0.000	0.000	0.000	0.000
264	A	274	TYR	0	0.014	-0.022	29.576	0.172	0.172	0.000	0.000	0.000	0.000
265	A	275	CYS	0	-0.026	-0.007	31.107	-0.151	-0.151	0.000	0.000	0.000	0.000
266	A	276	GLY	0	0.004	0.014	32.721	-0.061	-0.061	0.000	0.000	0.000	0.000
267	A	277	ALA	0	-0.012	0.000	34.939	0.173	0.173	0.000	0.000	0.000	0.000
268	A	278	LYS	1	0.921	0.950	37.532	8.359	8.359	0.000	0.000	0.000	0.000
269	A	279	SER	0	-0.050	-0.045	41.159	0.140	0.140	0.000	0.000	0.000	0.000
270	A	280	CYS	0	-0.049	-0.025	36.840	-0.083	-0.083	0.000	0.000	0.000	0.000
271	A	281	THR	0	0.024	-0.013	38.917	0.129	0.129	0.000	0.000	0.000	0.000
272	A	282	ALA	0	0.006	-0.007	37.968	0.097	0.097	0.000	0.000	0.000	0.000
273	A	283	PHE	0	-0.032	-0.010	36.588	-0.109	-0.109	0.000	0.000	0.000	0.000
274	A	284	LEU	0	0.017	-0.009	30.431	0.045	0.045	0.000	0.000	0.000	0.000
275	A	285	PRO	0	-0.085	-0.030	34.913	0.099	0.099	0.000	0.000	0.000	0.000
276	A	286	PHE	0	0.017	-0.007	29.926	-0.147	-0.147	0.000	0.000	0.000	0.000
277	A	287	ASP	-1	-0.930	-0.957	35.682	-7.862	-7.862	0.000	0.000	0.000	0.000
278	A	288	SER	0	-0.044	-0.040	36.291	-0.169	-0.169	0.000	0.000	0.000	0.000
279	A	289	SER	-1	-0.858	-0.914	36.896	-8.056	-8.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:THR)