FMO DATABASE

FMODB ID: QK6YY

Calculation Name: 1TPY-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-adenosyl-l-homocysteine | cetyl-trimethyl-ammonium | carbonate ion

Ligand 3-letter code: SAH | 16A | CO3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1TPY

Chain ID: A

ChEMBL ID:

UniProt ID: Q79FX6

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	285
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4273890.856943
FMO2-HF: Nuclear repulsion	4159917.709477
FMO2-HF: Total energy	-113973.147466
FMO2-MP2: Total energy	-114306.433695

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-98.86	-96.383	0.055	-1.219	-1.313	-0.006

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / 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	5	LEU	0	-0.041	-0.026	3.217	-12.177	-9.700	0.055	-1.219	-1.313	-0.006
4	A	6	THR	0	0.036	0.021	5.123	-0.406	-0.406	0.000	0.000	0.000	0.000
5	A	7	PRO	0	-0.039	-0.003	7.018	2.134	2.134	0.000	0.000	0.000	0.000
6	A	8	HIS	0	0.032	0.031	10.403	0.046	0.046	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.023	-0.034	10.566	1.197	1.197	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.940	-0.959	15.139	-14.531	-14.531	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.871	-0.945	17.558	-15.558	-15.558	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.021	-0.008	17.119	0.781	0.781	0.000	0.000	0.000	0.000
11	A	13	GLN	0	-0.054	-0.042	17.235	1.159	1.159	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.002	0.004	20.950	0.669	0.669	0.000	0.000	0.000	0.000
13	A	15	HIS	0	-0.021	0.022	23.177	0.862	0.862	0.000	0.000	0.000	0.000
14	A	16	TYR	0	-0.035	-0.054	21.581	0.661	0.661	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.793	-0.868	21.697	-13.830	-13.830	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.040	0.011	24.826	0.307	0.307	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.046	-0.007	28.069	0.284	0.284	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.791	-0.883	28.409	-10.700	-10.700	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.845	-0.919	30.716	-8.865	-8.865	0.000	0.000	0.000	0.000
20	A	22	PHE	0	-0.002	-0.010	32.333	0.290	0.290	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.006	0.002	27.980	0.104	0.104	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.817	0.899	31.633	9.600	9.600	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.076	-0.010	35.424	0.286	0.286	0.000	0.000	0.000	0.000
24	A	26	PHE	0	-0.062	-0.041	31.737	0.166	0.166	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.035	0.000	30.276	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.747	-0.848	34.002	-8.931	-8.931	0.000	0.000	0.000	0.000
27	A	29	PRO	0	0.038	0.010	35.087	-0.254	-0.254	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.083	-0.058	32.727	-0.297	-0.297	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.048	-0.037	30.358	-0.421	-0.421	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.032	-0.025	29.386	-0.580	-0.580	0.000	0.000	0.000	0.000
31	A	33	TYR	0	-0.022	-0.028	27.003	0.396	0.396	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.047	0.015	27.153	-0.223	-0.223	0.000	0.000	0.000	0.000
33	A	35	CYS	0	-0.063	-0.022	29.241	0.338	0.338	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.027	0.046	31.988	-0.201	-0.201	0.000	0.000	0.000	0.000
35	A	37	HIS	0	-0.076	-0.075	34.701	-0.072	-0.072	0.000	0.000	0.000	0.000
36	A	38	PHE	0	0.018	-0.011	36.856	0.067	0.067	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.857	-0.931	38.518	-8.038	-8.038	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.770	0.865	42.288	7.125	7.125	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.864	-0.931	44.834	-6.930	-6.930	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.858	-0.922	46.632	-6.630	-6.630	0.000	0.000	0.000	0.000
41	A	43	MET	0	-0.092	0.005	41.306	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.011	-0.032	42.687	-0.125	-0.125	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.025	-0.001	36.252	-0.131	-0.131	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.864	-0.938	37.289	-8.321	-8.321	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.782	-0.858	37.442	-7.366	-7.366	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.068	0.030	38.286	-0.117	-0.117	0.000	0.000	0.000	0.000
47	A	49	GLN	0	0.002	-0.001	32.525	-0.370	-0.370	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.002	-0.007	33.637	-0.294	-0.294	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.030	0.031	34.768	-0.173	-0.173	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.777	0.877	29.416	10.120	10.120	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.016	-0.009	28.820	-0.350	-0.350	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.771	-0.864	30.794	-9.275	-9.275	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.067	-0.024	32.970	-0.088	-0.088	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.025	-0.017	27.688	-0.123	-0.123	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.008	-0.009	27.135	-0.234	-0.234	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.031	0.019	29.529	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.769	0.876	29.693	10.102	10.102	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.019	-0.003	24.935	-0.144	-0.144	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.017	0.003	28.327	-0.157	-0.157	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.036	-0.016	26.633	-0.120	-0.120	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.009	-0.018	30.011	0.622	0.622	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.033	0.005	30.528	-0.331	-0.331	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.028	-0.004	29.757	0.029	0.029	0.000	0.000	0.000	0.000
64	A	66	MET	0	-0.048	0.007	26.303	-0.382	-0.382	0.000	0.000	0.000	0.000
65	A	67	THR	0	-0.025	-0.023	21.050	0.109	0.109	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.032	-0.015	22.411	-0.373	-0.373	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.010	-0.008	14.973	-0.215	-0.215	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.825	-0.941	19.547	-13.281	-13.281	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.003	-0.012	14.871	-0.727	-0.727	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.015	0.004	17.740	0.321	0.321	0.000	0.000	0.000	0.000
71	A	73	CYS	0	-0.038	-0.003	19.149	0.481	0.481	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.031	0.027	21.913	0.708	0.708	0.000	0.000	0.000	0.000
73	A	75	TRP	0	0.005	-0.030	23.679	-0.430	-0.430	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.027	0.010	25.249	0.398	0.398	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.014	0.003	26.144	0.151	0.151	0.000	0.000	0.000	0.000
76	A	78	THR	0	0.024	0.006	25.421	0.462	0.462	0.000	0.000	0.000	0.000
77	A	79	MET	0	0.003	0.031	22.480	0.021	0.021	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.897	0.938	26.576	10.683	10.683	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.810	0.884	29.953	9.102	9.102	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.009	-0.004	27.638	0.245	0.245	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.004	-0.002	27.744	0.209	0.209	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.034	-0.021	30.703	0.236	0.236	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.049	-0.019	33.483	0.343	0.343	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.019	-0.029	31.096	0.175	0.175	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.833	-0.889	32.497	-9.548	-9.548	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.028	0.001	27.085	-0.129	-0.129	0.000	0.000	0.000	0.000
87	A	89	ASN	0	0.017	0.013	24.902	0.511	0.511	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.046	-0.022	23.300	-0.234	-0.234	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.008	-0.005	16.970	-0.144	-0.144	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.059	0.016	19.531	-0.077	-0.077	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.073	-0.023	12.943	-0.656	-0.656	0.000	0.000	0.000	0.000
92	A	94	THR	0	0.054	0.001	16.589	0.507	0.507	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.015	0.011	12.981	-0.738	-0.738	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.023	-0.025	16.503	0.314	0.314	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.892	0.920	19.379	14.513	14.513	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.033	-0.006	21.504	0.104	0.104	0.000	0.000	0.000	0.000
97	A	99	GLN	0	0.040	0.034	22.152	-0.291	-0.291	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.012	0.007	19.973	0.212	0.212	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.011	-0.006	22.030	0.259	0.259	0.000	0.000	0.000	0.000
100	A	102	HIS	0	0.002	0.004	25.263	0.626	0.626	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.038	-0.016	23.471	0.356	0.356	0.000	0.000	0.000	0.000
102	A	104	GLN	0	-0.036	-0.014	23.933	-0.313	-0.313	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.880	0.931	25.712	9.650	9.650	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.039	-0.028	28.110	0.282	0.282	0.000	0.000	0.000	0.000
105	A	107	PHE	0	0.006	-0.022	23.579	0.224	0.224	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.845	-0.907	28.743	-10.841	-10.841	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.897	-0.938	30.898	-8.822	-8.822	0.000	0.000	0.000	0.000
108	A	110	MET	0	-0.086	-0.027	31.243	0.127	0.127	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.926	-0.959	33.492	-8.501	-8.501	0.000	0.000	0.000	0.000
110	A	112	THR	0	0.003	-0.009	31.325	0.072	0.072	0.000	0.000	0.000	0.000
111	A	113	PRO	0	-0.029	-0.012	32.687	-0.205	-0.205	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.823	0.905	29.165	10.006	10.006	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.883	-0.934	24.828	-11.852	-11.852	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.829	0.900	24.466	10.312	10.312	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.806	0.868	16.516	17.013	17.013	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.021	0.014	19.707	-0.218	-0.218	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.029	-0.013	13.543	-0.198	-0.198	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.024	-0.007	15.718	0.073	0.073	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.016	-0.015	11.095	-1.229	-1.229	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.052	0.024	10.644	1.629	1.629	0.000	0.000	0.000	0.000
121	A	123	TRP	0	0.016	0.013	9.263	-2.004	-2.004	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.818	-0.902	6.597	-28.946	-28.946	0.000	0.000	0.000	0.000
123	A	125	GLN	0	0.026	-0.007	5.656	-5.768	-5.768	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.005	0.018	7.084	-0.375	-0.375	0.000	0.000	0.000	0.000
125	A	127	ASN	0	-0.050	-0.038	6.318	-1.946	-1.946	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.799	-0.844	10.462	-18.903	-18.903	0.000	0.000	0.000	0.000
127	A	129	PRO	0	-0.018	-0.020	14.140	0.145	0.145	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.011	0.003	17.026	0.474	0.474	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.814	-0.894	19.417	-13.166	-13.166	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.799	0.872	22.236	12.412	12.412	0.000	0.000	0.000	0.000
131	A	133	ILE	0	0.006	0.011	16.787	-0.532	-0.532	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.002	0.007	20.827	0.622	0.622	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.020	-0.021	19.375	-0.809	-0.809	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.016	-0.020	21.318	0.498	0.498	0.000	0.000	0.000	0.000
135	A	137	GLY	0	-0.005	0.015	23.932	0.142	0.142	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.022	0.018	18.620	-0.120	-0.120	0.000	0.000	0.000	0.000
137	A	139	PHE	0	0.018	0.004	17.657	-0.657	-0.657	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.794	-0.912	18.754	-13.786	-13.786	0.000	0.000	0.000	0.000
139	A	141	HIS	0	0.021	0.015	17.806	0.597	0.597	0.000	0.000	0.000	0.000
140	A	142	PHE	0	-0.013	0.002	14.238	-0.988	-0.988	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.059	0.046	14.106	-1.307	-1.307	0.000	0.000	0.000	0.000
142	A	144	HIS	1	0.793	0.854	15.928	14.477	14.477	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.903	-0.948	13.282	-21.950	-21.950	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.865	0.924	9.612	27.161	27.161	0.000	0.000	0.000	0.000
145	A	147	HIS	0	0.026	0.022	12.790	0.802	0.802	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.032	0.021	14.194	0.402	0.402	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.863	-0.941	8.616	-32.690	-32.690	0.000	0.000	0.000	0.000
148	A	150	PHE	0	-0.003	-0.006	11.218	-0.573	-0.573	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.033	0.009	13.020	0.510	0.510	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.017	0.008	11.683	0.464	0.464	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.779	0.875	5.501	39.827	39.827	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.052	0.016	11.768	0.813	0.813	0.000	0.000	0.000	0.000
153	A	155	HIS	0	0.026	0.009	15.282	0.828	0.828	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.878	0.952	11.563	23.653	23.653	0.000	0.000	0.000	0.000
155	A	157	ILE	0	-0.036	-0.015	12.695	0.208	0.208	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.005	0.040	15.454	0.932	0.932	0.000	0.000	0.000	0.000
157	A	159	PRO	0	0.030	0.028	19.101	-0.240	-0.240	0.000	0.000	0.000	0.000
158	A	160	PRO	0	-0.039	-0.039	22.117	-0.178	-0.178	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.823	-0.903	23.920	-11.835	-11.835	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.020	0.006	22.632	0.240	0.240	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.006	-0.020	23.682	0.011	0.011	0.000	0.000	0.000	0.000
162	A	164	LEU	0	0.012	0.006	18.839	-0.400	-0.400	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.064	-0.010	22.427	0.496	0.496	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.018	0.002	20.494	-0.341	-0.341	0.000	0.000	0.000	0.000
165	A	167	HIS	0	0.035	0.016	23.239	0.567	0.567	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.004	-0.014	23.022	-0.548	-0.548	0.000	0.000	0.000	0.000
167	A	169	ILE	0	-0.041	-0.024	24.992	0.567	0.567	0.000	0.000	0.000	0.000
168	A	170	THR	0	-0.026	-0.006	25.726	-0.481	-0.481	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.011	0.003	27.661	0.446	0.446	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.000	0.007	29.617	-0.120	-0.120	0.000	0.000	0.000	0.000
171	A	173	THR	0	0.020	0.010	30.476	-0.037	-0.037	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.948	0.943	32.402	9.467	9.467	0.000	0.000	0.000	0.000
173	A	175	GLN	0	-0.054	-0.025	34.872	0.156	0.156	0.000	0.000	0.000	0.000
174	A	176	GLN	0	0.109	0.055	32.807	0.085	0.085	0.000	0.000	0.000	0.000
175	A	177	MET	0	-0.056	-0.022	33.411	0.233	0.233	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.020	-0.002	38.225	0.237	0.237	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.855	-0.917	39.035	-7.935	-7.935	0.000	0.000	0.000	0.000
178	A	180	HIS	0	-0.025	-0.008	38.371	0.323	0.323	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.006	0.007	42.321	0.134	0.134	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.027	-0.009	38.518	0.087	0.087	0.000	0.000	0.000	0.000
181	A	183	PRO	0	-0.011	0.006	40.863	-0.139	-0.139	0.000	0.000	0.000	0.000
182	A	184	LEU	0	0.041	0.011	36.389	-0.170	-0.170	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.015	-0.001	39.584	0.052	0.052	0.000	0.000	0.000	0.000
184	A	186	LEU	0	0.053	0.005	39.142	-0.198	-0.198	0.000	0.000	0.000	0.000
185	A	187	TRP	0	-0.021	-0.005	37.847	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	188	LEU	0	0.068	0.038	34.974	-0.162	-0.162	0.000	0.000	0.000	0.000
187	A	189	ALA	0	0.030	0.014	34.196	-0.243	-0.243	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.895	0.944	33.706	7.621	7.621	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.022	0.004	33.709	-0.117	-0.117	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.059	0.018	30.523	-0.193	-0.193	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.951	0.982	29.743	9.418	9.418	0.000	0.000	0.000	0.000
192	A	194	PHE	0	-0.006	0.002	30.067	-0.208	-0.208	0.000	0.000	0.000	0.000
193	A	195	ILE	0	0.033	0.018	27.474	-0.141	-0.141	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.019	0.008	25.819	-0.263	-0.263	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.096	-0.056	25.675	-0.331	-0.331	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.864	-0.953	27.860	-9.293	-9.293	0.000	0.000	0.000	0.000
197	A	199	ILE	0	-0.039	0.003	28.056	0.144	0.144	0.000	0.000	0.000	0.000
198	A	200	PHE	0	-0.010	-0.007	23.889	-0.208	-0.208	0.000	0.000	0.000	0.000
199	A	201	PRO	0	0.069	0.049	21.548	-0.126	-0.126	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.054	0.025	19.017	-0.388	-0.388	0.000	0.000	0.000	0.000
201	A	203	GLY	0	-0.052	-0.012	19.665	-0.469	-0.469	0.000	0.000	0.000	0.000
202	A	204	GLN	0	-0.067	-0.041	17.995	0.429	0.429	0.000	0.000	0.000	0.000
203	A	205	PRO	0	0.036	0.029	21.465	-0.411	-0.411	0.000	0.000	0.000	0.000
204	A	206	PRO	0	-0.033	-0.007	22.096	0.122	0.122	0.000	0.000	0.000	0.000
205	A	207	THR	0	0.007	0.005	23.916	0.585	0.585	0.000	0.000	0.000	0.000
206	A	208	ILE	0	0.014	-0.011	25.916	-0.444	-0.444	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.841	-0.923	26.845	-11.066	-11.066	0.000	0.000	0.000	0.000
208	A	210	MET	0	-0.037	-0.019	21.397	-0.200	-0.200	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.002	0.008	22.286	-0.762	-0.762	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.907	-0.947	23.110	-11.060	-11.060	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.890	-0.952	23.870	-12.755	-12.755	0.000	0.000	0.000	0.000
212	A	214	GLN	0	-0.042	-0.025	18.617	-0.581	-0.581	0.000	0.000	0.000	0.000
213	A	215	SER	0	-0.036	-0.016	19.439	-0.596	-0.596	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.060	0.028	21.168	-0.255	-0.255	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.826	0.913	19.867	14.217	14.217	0.000	0.000	0.000	0.000
216	A	218	THR	0	-0.072	-0.036	16.381	-0.896	-0.896	0.000	0.000	0.000	0.000
217	A	219	GLY	0	-0.017	-0.007	18.990	-0.218	-0.218	0.000	0.000	0.000	0.000
218	A	220	PHE	0	-0.055	-0.020	17.950	0.153	0.153	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.014	0.006	23.236	0.466	0.466	0.000	0.000	0.000	0.000
220	A	222	LEU	0	-0.049	-0.023	26.981	-0.060	-0.060	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.010	-0.006	28.071	0.493	0.493	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.915	0.949	30.177	9.440	9.440	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.932	0.973	29.799	9.517	9.517	0.000	0.000	0.000	0.000
224	A	226	GLN	0	0.008	0.010	31.354	0.259	0.259	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.002	-0.017	32.158	-0.176	-0.176	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.017	-0.024	32.189	0.214	0.214	0.000	0.000	0.000	0.000
227	A	229	GLN	0	-0.025	-0.019	34.837	0.258	0.258	0.000	0.000	0.000	0.000
228	A	230	PRO	0	0.007	-0.001	35.835	0.001	0.001	0.000	0.000	0.000	0.000
229	A	231	HIS	0	0.048	0.033	36.207	0.136	0.136	0.000	0.000	0.000	0.000
230	A	232	TYR	0	0.051	0.027	28.463	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	233	ALA	0	-0.011	-0.006	35.260	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.883	0.945	38.238	7.321	7.321	0.000	0.000	0.000	0.000
233	A	235	THR	0	-0.015	-0.019	33.697	0.030	0.030	0.000	0.000	0.000	0.000
234	A	236	LEU	0	-0.029	-0.011	32.852	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.809	-0.896	36.645	-7.584	-7.584	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.007	0.000	39.377	0.084	0.084	0.000	0.000	0.000	0.000
237	A	239	TRP	0	-0.015	0.000	30.655	-0.112	-0.112	0.000	0.000	0.000	0.000
238	A	240	ALA	0	-0.002	-0.007	37.631	0.008	0.008	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.936	-0.969	39.639	-6.912	-6.912	0.000	0.000	0.000	0.000
240	A	242	ALA	0	0.011	0.011	39.344	0.097	0.097	0.000	0.000	0.000	0.000
241	A	243	LEU	0	0.001	0.003	36.526	0.031	0.031	0.000	0.000	0.000	0.000
242	A	244	GLN	0	-0.024	-0.018	39.880	0.040	0.040	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.963	-0.982	43.297	-6.557	-6.557	0.000	0.000	0.000	0.000
244	A	246	HIS	1	0.831	0.921	41.174	7.565	7.565	0.000	0.000	0.000	0.000
245	A	247	LYS	1	0.844	0.916	42.204	6.987	6.987	0.000	0.000	0.000	0.000
246	A	248	SER	0	-0.033	-0.044	43.091	-0.040	-0.040	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.827	-0.906	41.583	-7.150	-7.150	0.000	0.000	0.000	0.000
248	A	250	ALA	0	0.013	0.001	38.706	-0.201	-0.201	0.000	0.000	0.000	0.000
249	A	251	ILE	0	-0.071	-0.039	38.860	-0.173	-0.173	0.000	0.000	0.000	0.000
250	A	252	ALA	0	-0.040	-0.017	40.718	-0.055	-0.055	0.000	0.000	0.000	0.000
251	A	253	ILE	0	-0.028	-0.004	35.538	-0.091	-0.091	0.000	0.000	0.000	0.000
252	A	254	GLN	0	-0.053	-0.032	32.677	-0.484	-0.484	0.000	0.000	0.000	0.000
253	A	255	SER	0	0.050	0.027	36.393	0.094	0.094	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.859	-0.909	38.914	-7.101	-7.101	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.864	-0.919	35.156	-8.810	-8.810	0.000	0.000	0.000	0.000
256	A	258	VAL	0	-0.002	-0.006	33.365	-0.138	-0.138	0.000	0.000	0.000	0.000
257	A	259	TYR	0	0.057	0.028	35.792	-0.140	-0.140	0.000	0.000	0.000	0.000
258	A	260	GLU	-1	-0.810	-0.915	38.312	-7.450	-7.450	0.000	0.000	0.000	0.000
259	A	261	ARG	1	0.738	0.868	31.676	9.369	9.369	0.000	0.000	0.000	0.000
260	A	262	TYR	0	0.051	-0.002	28.926	-0.123	-0.123	0.000	0.000	0.000	0.000
261	A	263	MET	0	0.006	0.029	35.197	-0.100	-0.100	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.846	0.954	35.779	8.759	8.759	0.000	0.000	0.000	0.000
263	A	265	TYR	0	-0.020	-0.031	30.086	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	266	LEU	0	0.068	0.043	33.627	-0.050	-0.050	0.000	0.000	0.000	0.000
265	A	267	THR	0	0.032	-0.005	35.800	0.057	0.057	0.000	0.000	0.000	0.000
266	A	268	GLY	0	-0.034	-0.014	37.248	0.117	0.117	0.000	0.000	0.000	0.000
267	A	269	CYS	0	-0.029	-0.025	32.621	-0.118	-0.118	0.000	0.000	0.000	0.000
268	A	270	ALA	0	0.050	0.034	34.973	-0.022	-0.022	0.000	0.000	0.000	0.000
269	A	271	LYS	1	0.860	0.942	37.863	7.754	7.754	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.051	-0.030	32.901	0.096	0.096	0.000	0.000	0.000	0.000
271	A	273	PHE	0	0.006	-0.003	30.762	0.009	0.009	0.000	0.000	0.000	0.000
272	A	274	ARG	1	0.815	0.902	36.734	7.646	7.646	0.000	0.000	0.000	0.000
273	A	275	VAL	0	-0.064	-0.035	40.014	0.191	0.191	0.000	0.000	0.000	0.000
274	A	276	GLY	0	0.075	0.046	37.854	0.092	0.092	0.000	0.000	0.000	0.000
275	A	277	TYR	0	-0.074	-0.070	35.305	-0.053	-0.053	0.000	0.000	0.000	0.000
276	A	278	ILE	0	-0.047	-0.017	30.392	-0.292	-0.292	0.000	0.000	0.000	0.000
277	A	279	ASP	-1	-0.717	-0.808	31.788	-9.211	-9.211	0.000	0.000	0.000	0.000
278	A	280	VAL	0	-0.023	-0.017	28.729	-0.358	-0.358	0.000	0.000	0.000	0.000
279	A	281	ASN	0	-0.029	-0.019	28.605	0.565	0.565	0.000	0.000	0.000	0.000
280	A	282	GLN	0	0.034	0.024	27.577	-0.286	-0.286	0.000	0.000	0.000	0.000
281	A	283	PHE	0	-0.007	-0.020	25.059	0.459	0.459	0.000	0.000	0.000	0.000
282	A	284	THR	0	0.007	0.002	25.791	-0.325	-0.325	0.000	0.000	0.000	0.000
283	A	285	LEU	0	-0.025	-0.015	21.768	0.330	0.330	0.000	0.000	0.000	0.000
284	A	286	ALA	0	0.026	0.015	23.936	-0.353	-0.353	0.000	0.000	0.000	0.000
285	A	287	LYS	0	-0.092	-0.032	19.066	3.197	3.197	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)