FMO DATABASE

FMODB ID: JKN79

Calculation Name: 1BOO-A-Xray549

Preferred Name:

Target Type:

Ligand Name: s-adenosyl-l-homocysteine

Ligand 3-letter code: SAH

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1BOO

Chain ID: A

ChEMBL ID:

UniProt ID: P11409

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	282
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4106336.368831
FMO2-HF: Nuclear repulsion	3993962.638046
FMO2-HF: Total energy	-112373.730786
FMO2-MP2: Total energy	-112704.274288

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:16:ASN)

Summations of interaction energy for fragment #1(A:16: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.
-74.134	-70.973	0.05	-1.357	-1.853	-0.007

Interaction energy analysis for fragmet #1(A:16:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.825 / q_NPA : 0.906

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	18	GLY	0	0.010	0.023	3.513	-7.171	-5.758	0.007	-0.713	-0.708	-0.002
16	A	31	TYR	0	-0.005	-0.006	5.030	-3.092	-2.997	-0.001	-0.003	-0.090	0.000
26	A	41	SER	0	-0.078	-0.029	3.839	-1.095	-0.917	0.000	-0.047	-0.131	0.000
27	A	42	PHE	0	-0.006	0.002	3.208	-14.073	-12.860	0.045	-0.566	-0.691	-0.005
28	A	43	PRO	0	0.007	0.001	3.900	3.571	3.760	0.000	-0.025	-0.164	0.000
238	A	291	ILE	0	-0.024	-0.007	4.716	-3.208	-3.135	-0.001	-0.003	-0.069	0.000
4	A	19	LYS	1	0.859	0.918	5.252	32.590	32.590	0.000	0.000	0.000	0.000
5	A	20	LYS	1	0.955	0.978	5.228	28.210	28.210	0.000	0.000	0.000	0.000
6	A	21	PRO	0	0.004	0.020	6.065	1.800	1.800	0.000	0.000	0.000	0.000
7	A	22	ALA	0	0.021	0.012	8.843	1.436	1.436	0.000	0.000	0.000	0.000
8	A	23	TYR	0	0.009	-0.012	12.179	1.298	1.298	0.000	0.000	0.000	0.000
9	A	24	THR	0	-0.013	-0.007	10.401	-3.200	-3.200	0.000	0.000	0.000	0.000
10	A	25	THR	0	-0.035	-0.049	12.272	1.453	1.453	0.000	0.000	0.000	0.000
11	A	26	SER	0	0.031	0.002	12.709	-1.040	-1.040	0.000	0.000	0.000	0.000
12	A	27	ASN	0	-0.057	-0.035	11.963	0.267	0.267	0.000	0.000	0.000	0.000
13	A	28	GLY	0	0.052	0.016	9.414	-1.338	-1.338	0.000	0.000	0.000	0.000
14	A	29	SER	0	-0.026	0.001	7.504	-1.628	-1.628	0.000	0.000	0.000	0.000
15	A	30	MET	0	-0.025	0.015	9.487	-0.298	-0.298	0.000	0.000	0.000	0.000
17	A	32	ILE	0	0.032	0.021	10.396	1.476	1.476	0.000	0.000	0.000	0.000
18	A	33	GLY	0	-0.005	-0.016	12.355	-1.375	-1.375	0.000	0.000	0.000	0.000
19	A	34	ASP	-1	-0.800	-0.896	13.513	-17.870	-17.870	0.000	0.000	0.000	0.000
20	A	35	SER	0	0.008	-0.021	11.790	-1.585	-1.585	0.000	0.000	0.000	0.000
21	A	36	LEU	0	-0.028	-0.011	12.009	-1.233	-1.233	0.000	0.000	0.000	0.000
22	A	37	GLU	-1	-0.947	-0.966	11.695	-23.038	-23.038	0.000	0.000	0.000	0.000
23	A	38	LEU	0	-0.055	-0.032	7.512	-2.924	-2.924	0.000	0.000	0.000	0.000
24	A	39	LEU	0	0.023	0.002	6.965	-4.581	-4.581	0.000	0.000	0.000	0.000
25	A	40	GLU	-1	-0.778	-0.882	8.091	-25.697	-25.697	0.000	0.000	0.000	0.000
29	A	44	GLU	-1	-0.888	-0.949	6.947	-21.720	-21.720	0.000	0.000	0.000	0.000
30	A	45	GLU	-1	-0.895	-0.943	10.578	-17.846	-17.846	0.000	0.000	0.000	0.000
31	A	46	SER	0	-0.054	-0.038	7.022	-0.493	-0.493	0.000	0.000	0.000	0.000
32	A	47	ILE	0	-0.039	-0.018	8.400	-0.245	-0.245	0.000	0.000	0.000	0.000
33	A	48	SER	0	-0.040	-0.042	10.299	1.231	1.231	0.000	0.000	0.000	0.000
34	A	49	LEU	0	0.000	0.002	13.151	1.264	1.264	0.000	0.000	0.000	0.000
35	A	50	VAL	0	-0.009	0.010	12.648	-1.374	-1.374	0.000	0.000	0.000	0.000
36	A	51	MET	0	0.017	0.013	14.908	1.401	1.401	0.000	0.000	0.000	0.000
37	A	52	THR	0	-0.027	-0.010	16.869	-0.736	-0.736	0.000	0.000	0.000	0.000
38	A	53	SER	0	0.027	0.011	19.371	0.655	0.655	0.000	0.000	0.000	0.000
39	A	54	PRO	0	-0.030	0.003	21.051	-0.268	-0.268	0.000	0.000	0.000	0.000
40	A	55	PRO	0	-0.026	0.009	21.256	0.628	0.628	0.000	0.000	0.000	0.000
41	A	56	PHE	0	0.006	0.005	24.283	0.120	0.120	0.000	0.000	0.000	0.000
42	A	57	ALA	0	-0.032	-0.035	27.714	0.296	0.296	0.000	0.000	0.000	0.000
43	A	58	LEU	0	-0.050	-0.010	29.819	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	59	GLN	0	0.045	0.019	29.034	-0.387	-0.387	0.000	0.000	0.000	0.000
45	A	60	ARG	1	0.890	0.946	19.010	14.859	14.859	0.000	0.000	0.000	0.000
46	A	61	LYS	1	0.855	0.937	19.112	16.162	16.162	0.000	0.000	0.000	0.000
47	A	62	LYS	1	0.857	0.922	25.153	10.355	10.355	0.000	0.000	0.000	0.000
48	A	63	GLU	-1	-0.898	-0.937	27.947	-9.879	-9.879	0.000	0.000	0.000	0.000
49	A	64	TYR	0	-0.016	-0.012	31.115	0.103	0.103	0.000	0.000	0.000	0.000
50	A	65	GLY	0	-0.005	-0.004	33.609	0.179	0.179	0.000	0.000	0.000	0.000
51	A	66	ASN	0	-0.042	-0.007	34.859	0.407	0.407	0.000	0.000	0.000	0.000
52	A	67	LEU	0	0.025	-0.006	35.112	0.252	0.252	0.000	0.000	0.000	0.000
53	A	68	GLU	-1	-0.914	-0.964	33.075	-9.332	-9.332	0.000	0.000	0.000	0.000
54	A	69	GLN	0	0.016	-0.007	31.719	-0.401	-0.401	0.000	0.000	0.000	0.000
55	A	70	HIS	0	0.067	0.032	31.524	-0.355	-0.355	0.000	0.000	0.000	0.000
56	A	71	GLU	-1	-0.814	-0.893	29.956	-10.291	-10.291	0.000	0.000	0.000	0.000
57	A	72	TYR	0	-0.021	-0.045	25.167	-0.445	-0.445	0.000	0.000	0.000	0.000
58	A	73	VAL	0	0.002	0.009	26.011	-0.489	-0.489	0.000	0.000	0.000	0.000
59	A	74	ASP	-1	-0.770	-0.857	25.389	-11.367	-11.367	0.000	0.000	0.000	0.000
60	A	75	TRP	0	-0.028	-0.003	20.086	-0.510	-0.510	0.000	0.000	0.000	0.000
61	A	76	PHE	0	0.021	-0.006	20.844	-0.710	-0.710	0.000	0.000	0.000	0.000
62	A	77	LEU	0	0.029	-0.007	20.681	-0.768	-0.768	0.000	0.000	0.000	0.000
63	A	78	SER	0	-0.066	-0.021	19.471	-0.266	-0.266	0.000	0.000	0.000	0.000
64	A	79	PHE	0	0.003	-0.018	15.566	-0.677	-0.677	0.000	0.000	0.000	0.000
65	A	80	ALA	0	-0.005	0.009	16.150	-0.875	-0.875	0.000	0.000	0.000	0.000
66	A	81	LYS	1	0.999	1.000	17.799	13.067	13.067	0.000	0.000	0.000	0.000
67	A	82	VAL	0	-0.020	-0.001	11.786	-0.310	-0.310	0.000	0.000	0.000	0.000
68	A	83	VAL	0	0.010	-0.008	13.366	-1.103	-1.103	0.000	0.000	0.000	0.000
69	A	84	ASN	0	0.006	0.005	14.399	-0.637	-0.637	0.000	0.000	0.000	0.000
70	A	85	LYS	1	0.863	0.922	12.593	22.001	22.001	0.000	0.000	0.000	0.000
71	A	86	LYS	1	0.798	0.917	8.249	29.691	29.691	0.000	0.000	0.000	0.000
72	A	87	LEU	0	-0.012	0.014	10.867	-1.087	-1.087	0.000	0.000	0.000	0.000
73	A	88	LYS	1	0.916	0.967	12.262	19.056	19.056	0.000	0.000	0.000	0.000
74	A	89	PRO	0	0.039	0.016	14.816	0.536	0.536	0.000	0.000	0.000	0.000
75	A	90	ASP	-1	-0.867	-0.920	17.342	-15.643	-15.643	0.000	0.000	0.000	0.000
76	A	91	GLY	0	0.024	0.020	16.118	0.128	0.128	0.000	0.000	0.000	0.000
77	A	92	SER	0	0.002	-0.004	16.964	1.025	1.025	0.000	0.000	0.000	0.000
78	A	93	PHE	0	-0.035	-0.030	16.857	-1.157	-1.157	0.000	0.000	0.000	0.000
79	A	94	VAL	0	0.017	0.010	18.706	0.799	0.799	0.000	0.000	0.000	0.000
80	A	95	VAL	0	-0.040	-0.021	20.321	-0.589	-0.589	0.000	0.000	0.000	0.000
81	A	96	ASP	-1	-0.827	-0.911	22.733	-10.855	-10.855	0.000	0.000	0.000	0.000
82	A	97	PHE	0	0.036	0.003	24.680	-0.301	-0.301	0.000	0.000	0.000	0.000
83	A	98	GLY	0	0.014	0.017	27.990	0.383	0.383	0.000	0.000	0.000	0.000
84	A	99	GLY	0	0.047	0.032	31.005	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	100	ALA	0	0.021	0.001	33.475	0.018	0.018	0.000	0.000	0.000	0.000
86	A	101	TYR	0	-0.036	-0.030	35.436	0.271	0.271	0.000	0.000	0.000	0.000
87	A	102	MET	0	0.029	0.026	37.846	-0.176	-0.176	0.000	0.000	0.000	0.000
88	A	103	LYS	1	0.961	0.976	37.171	8.656	8.656	0.000	0.000	0.000	0.000
89	A	104	GLY	0	0.022	0.016	41.271	0.114	0.114	0.000	0.000	0.000	0.000
90	A	105	VAL	0	0.049	0.020	43.812	0.202	0.202	0.000	0.000	0.000	0.000
91	A	106	PRO	0	-0.026	0.014	43.686	-0.185	-0.185	0.000	0.000	0.000	0.000
92	A	107	ALA	0	0.014	-0.002	43.456	0.121	0.121	0.000	0.000	0.000	0.000
93	A	108	ARG	1	0.819	0.877	36.978	8.323	8.323	0.000	0.000	0.000	0.000
94	A	109	SER	0	-0.021	-0.005	34.196	0.060	0.060	0.000	0.000	0.000	0.000
95	A	110	ILE	0	0.031	0.000	35.363	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	111	TYR	0	-0.013	-0.019	28.003	-0.168	-0.168	0.000	0.000	0.000	0.000
97	A	112	ASN	0	0.033	0.018	29.286	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	113	PHE	0	0.044	0.017	29.958	-0.173	-0.173	0.000	0.000	0.000	0.000
99	A	114	ARG	1	0.870	0.931	31.817	8.895	8.895	0.000	0.000	0.000	0.000
100	A	115	VAL	0	-0.022	-0.005	25.385	-0.103	-0.103	0.000	0.000	0.000	0.000
101	A	116	LEU	0	0.000	0.012	27.846	-0.163	-0.163	0.000	0.000	0.000	0.000
102	A	117	ILE	0	0.024	0.010	29.221	-0.061	-0.061	0.000	0.000	0.000	0.000
103	A	118	ARG	1	0.773	0.835	28.466	10.649	10.649	0.000	0.000	0.000	0.000
104	A	119	MET	0	-0.056	-0.015	20.948	-0.398	-0.398	0.000	0.000	0.000	0.000
105	A	120	ILE	0	-0.008	0.004	25.378	-0.364	-0.364	0.000	0.000	0.000	0.000
106	A	121	ASP	-1	-0.900	-0.958	28.056	-9.703	-9.703	0.000	0.000	0.000	0.000
107	A	122	GLU	-1	-0.889	-0.917	27.044	-10.738	-10.738	0.000	0.000	0.000	0.000
108	A	123	VAL	0	-0.112	-0.065	21.238	-0.405	-0.405	0.000	0.000	0.000	0.000
109	A	124	GLY	0	0.021	0.031	22.954	-0.463	-0.463	0.000	0.000	0.000	0.000
110	A	125	PHE	0	-0.062	-0.031	18.207	-0.447	-0.447	0.000	0.000	0.000	0.000
111	A	126	PHE	0	0.050	0.031	23.907	0.626	0.626	0.000	0.000	0.000	0.000
112	A	127	LEU	0	-0.042	-0.032	24.985	-0.473	-0.473	0.000	0.000	0.000	0.000
113	A	128	ALA	0	-0.013	0.009	25.234	0.325	0.325	0.000	0.000	0.000	0.000
114	A	129	GLU	-1	-0.891	-0.960	27.176	-9.342	-9.342	0.000	0.000	0.000	0.000
115	A	130	ASP	-1	-0.888	-0.920	28.095	-9.632	-9.632	0.000	0.000	0.000	0.000
116	A	131	PHE	0	0.088	0.049	28.036	0.251	0.251	0.000	0.000	0.000	0.000
117	A	132	TYR	0	-0.114	-0.078	30.235	-0.057	-0.057	0.000	0.000	0.000	0.000
118	A	133	TRP	0	-0.052	-0.024	28.224	-0.061	-0.061	0.000	0.000	0.000	0.000
119	A	134	PHE	0	-0.023	-0.018	31.836	0.166	0.166	0.000	0.000	0.000	0.000
120	A	135	ASN	0	0.071	0.035	33.194	0.101	0.101	0.000	0.000	0.000	0.000
121	A	136	PRO	0	0.004	-0.005	35.225	0.134	0.134	0.000	0.000	0.000	0.000
122	A	137	SER	0	-0.071	-0.034	35.816	0.187	0.187	0.000	0.000	0.000	0.000
123	A	138	LYS	1	0.887	0.944	33.546	8.996	8.996	0.000	0.000	0.000	0.000
124	A	139	LEU	0	0.030	0.006	36.229	0.187	0.187	0.000	0.000	0.000	0.000
125	A	140	PRO	0	-0.019	-0.018	33.522	0.178	0.178	0.000	0.000	0.000	0.000
126	A	141	SER	0	0.023	0.029	36.761	0.072	0.072	0.000	0.000	0.000	0.000
127	A	142	PRO	0	0.008	0.008	39.619	0.122	0.122	0.000	0.000	0.000	0.000
128	A	143	ILE	0	0.033	0.000	41.782	0.208	0.208	0.000	0.000	0.000	0.000
129	A	144	GLU	-1	-0.832	-0.888	44.879	-6.417	-6.417	0.000	0.000	0.000	0.000
130	A	145	TRP	0	0.030	-0.006	42.913	0.245	0.245	0.000	0.000	0.000	0.000
131	A	146	VAL	0	-0.009	0.010	43.711	0.139	0.139	0.000	0.000	0.000	0.000
132	A	147	ASN	0	0.011	-0.011	45.746	0.051	0.051	0.000	0.000	0.000	0.000
133	A	148	LYS	1	0.881	0.943	47.284	6.866	6.866	0.000	0.000	0.000	0.000
134	A	149	ARG	1	0.894	0.927	49.816	6.420	6.420	0.000	0.000	0.000	0.000
135	A	150	LYS	1	0.912	0.981	50.439	6.089	6.089	0.000	0.000	0.000	0.000
136	A	151	ILE	0	0.024	0.027	48.638	0.038	0.038	0.000	0.000	0.000	0.000
137	A	152	ARG	1	0.828	0.903	44.978	6.782	6.782	0.000	0.000	0.000	0.000
138	A	153	VAL	0	0.078	0.039	43.784	0.080	0.080	0.000	0.000	0.000	0.000
139	A	154	LYS	1	0.971	0.973	41.652	7.139	7.139	0.000	0.000	0.000	0.000
140	A	155	ASP	-1	-0.819	-0.884	36.705	-8.672	-8.672	0.000	0.000	0.000	0.000
141	A	156	ALA	0	-0.013	-0.019	37.453	-0.199	-0.199	0.000	0.000	0.000	0.000
142	A	157	VAL	0	-0.002	0.005	34.966	-0.090	-0.090	0.000	0.000	0.000	0.000
143	A	158	ASN	0	-0.075	-0.041	29.145	0.420	0.420	0.000	0.000	0.000	0.000
144	A	159	THR	0	-0.005	0.015	29.735	0.211	0.211	0.000	0.000	0.000	0.000
145	A	160	VAL	0	0.007	-0.010	25.267	-0.333	-0.333	0.000	0.000	0.000	0.000
146	A	161	TRP	0	-0.012	-0.004	25.475	0.367	0.367	0.000	0.000	0.000	0.000
147	A	162	TRP	0	0.032	0.010	22.026	-0.498	-0.498	0.000	0.000	0.000	0.000
148	A	163	PHE	0	0.002	-0.007	21.716	0.443	0.443	0.000	0.000	0.000	0.000
149	A	164	SER	0	0.008	-0.016	20.774	-0.517	-0.517	0.000	0.000	0.000	0.000
150	A	165	LYS	1	0.818	0.913	15.660	17.963	17.963	0.000	0.000	0.000	0.000
151	A	166	THR	0	-0.009	-0.004	20.642	0.387	0.387	0.000	0.000	0.000	0.000
152	A	167	GLU	-1	-0.892	-0.946	23.766	-10.810	-10.810	0.000	0.000	0.000	0.000
153	A	168	TRP	0	-0.052	-0.019	25.048	0.408	0.408	0.000	0.000	0.000	0.000
154	A	169	PRO	0	-0.039	-0.008	21.546	-0.443	-0.443	0.000	0.000	0.000	0.000
155	A	170	LYS	1	0.793	0.869	17.423	15.764	15.764	0.000	0.000	0.000	0.000
156	A	171	SER	0	-0.026	-0.027	21.518	-0.147	-0.147	0.000	0.000	0.000	0.000
157	A	172	ASP	-1	-0.832	-0.891	24.154	-10.205	-10.205	0.000	0.000	0.000	0.000
158	A	173	ILE	0	0.023	-0.001	26.561	-0.138	-0.138	0.000	0.000	0.000	0.000
159	A	174	THR	0	-0.047	-0.050	29.207	0.213	0.213	0.000	0.000	0.000	0.000
160	A	175	LYS	1	0.821	0.913	21.757	12.718	12.718	0.000	0.000	0.000	0.000
161	A	176	VAL	0	-0.075	-0.042	27.044	-0.246	-0.246	0.000	0.000	0.000	0.000
162	A	177	LEU	0	-0.047	-0.010	29.112	0.181	0.181	0.000	0.000	0.000	0.000
163	A	178	ALA	-1	-0.944	-0.963	32.852	-8.379	-8.379	0.000	0.000	0.000	0.000
164	A	217	SER	0	-0.026	-0.020	38.063	0.113	0.113	0.000	0.000	0.000	0.000
165	A	218	ILE	0	0.034	0.020	34.300	-0.221	-0.221	0.000	0.000	0.000	0.000
166	A	219	PRO	0	-0.005	0.016	31.619	0.227	0.227	0.000	0.000	0.000	0.000
167	A	220	PRO	0	-0.015	-0.013	34.599	0.006	0.006	0.000	0.000	0.000	0.000
168	A	221	ASN	0	0.070	0.023	32.399	-0.406	-0.406	0.000	0.000	0.000	0.000
169	A	222	LEU	0	-0.067	-0.029	33.161	-0.093	-0.093	0.000	0.000	0.000	0.000
170	A	223	LEU	0	0.045	0.031	28.009	0.083	0.083	0.000	0.000	0.000	0.000
171	A	224	GLN	0	-0.026	-0.022	32.370	0.097	0.097	0.000	0.000	0.000	0.000
172	A	225	ILE	0	-0.016	-0.014	28.993	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	226	SER	0	0.045	0.036	32.982	-0.054	-0.054	0.000	0.000	0.000	0.000
174	A	227	ASN	0	-0.035	-0.029	29.764	-0.447	-0.447	0.000	0.000	0.000	0.000
175	A	228	SER	0	-0.045	-0.036	30.953	-0.227	-0.227	0.000	0.000	0.000	0.000
176	A	229	GLU	-1	-0.896	-0.925	32.392	-8.334	-8.334	0.000	0.000	0.000	0.000
177	A	230	SER	0	-0.041	-0.026	30.210	-0.278	-0.278	0.000	0.000	0.000	0.000
178	A	231	ASN	0	0.021	0.005	32.184	0.138	0.138	0.000	0.000	0.000	0.000
179	A	232	GLY	0	0.007	-0.007	29.453	-0.225	-0.225	0.000	0.000	0.000	0.000
180	A	233	GLN	0	0.078	0.042	25.612	0.450	0.450	0.000	0.000	0.000	0.000
181	A	234	TYR	0	0.025	0.014	23.625	0.235	0.235	0.000	0.000	0.000	0.000
182	A	235	LEU	0	-0.001	-0.009	26.869	0.007	0.007	0.000	0.000	0.000	0.000
183	A	236	ALA	0	-0.001	0.007	30.123	0.189	0.189	0.000	0.000	0.000	0.000
184	A	237	ASN	0	0.074	0.030	26.536	0.540	0.540	0.000	0.000	0.000	0.000
185	A	238	CYS	0	-0.058	-0.029	27.110	-0.220	-0.220	0.000	0.000	0.000	0.000
186	A	239	LYS	1	0.920	0.958	29.169	8.643	8.643	0.000	0.000	0.000	0.000
187	A	240	LEU	0	-0.008	0.010	29.873	0.201	0.201	0.000	0.000	0.000	0.000
188	A	241	MET	0	-0.019	0.005	27.028	0.155	0.155	0.000	0.000	0.000	0.000
189	A	242	GLY	0	-0.002	0.011	30.415	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	243	ILE	0	-0.032	0.001	26.117	0.088	0.088	0.000	0.000	0.000	0.000
191	A	244	LYS	1	0.857	0.921	29.054	10.891	10.891	0.000	0.000	0.000	0.000
192	A	245	ALA	0	0.074	0.030	27.478	-0.340	-0.340	0.000	0.000	0.000	0.000
193	A	246	HIS	0	0.014	0.018	22.238	0.686	0.686	0.000	0.000	0.000	0.000
194	A	247	PRO	0	-0.048	-0.019	26.003	0.305	0.305	0.000	0.000	0.000	0.000
195	A	248	ALA	0	-0.039	-0.019	26.596	0.417	0.417	0.000	0.000	0.000	0.000
196	A	249	ARG	1	0.935	0.966	24.549	10.671	10.671	0.000	0.000	0.000	0.000
197	A	250	PHE	0	0.055	0.033	20.299	0.686	0.686	0.000	0.000	0.000	0.000
198	A	251	PRO	0	0.006	0.004	25.549	-0.320	-0.320	0.000	0.000	0.000	0.000
199	A	252	ALA	0	0.022	-0.010	24.048	-0.213	-0.213	0.000	0.000	0.000	0.000
200	A	253	LYS	1	1.000	0.987	24.342	9.317	9.317	0.000	0.000	0.000	0.000
201	A	254	LEU	0	0.010	0.021	24.632	0.119	0.119	0.000	0.000	0.000	0.000
202	A	255	PRO	0	-0.005	-0.003	20.073	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	256	GLU	-1	-0.846	-0.908	21.507	-11.797	-11.797	0.000	0.000	0.000	0.000
204	A	257	PHE	0	0.024	0.018	23.218	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	258	PHE	0	0.061	0.017	21.392	0.009	0.009	0.000	0.000	0.000	0.000
206	A	259	ILE	0	-0.014	0.003	17.557	-0.309	-0.309	0.000	0.000	0.000	0.000
207	A	260	ARG	1	0.792	0.875	19.952	11.467	11.467	0.000	0.000	0.000	0.000
208	A	261	MET	0	-0.016	0.004	22.828	0.011	0.011	0.000	0.000	0.000	0.000
209	A	262	LEU	0	-0.010	-0.013	19.841	0.054	0.054	0.000	0.000	0.000	0.000
210	A	263	THR	0	-0.050	-0.019	15.843	-0.781	-0.781	0.000	0.000	0.000	0.000
211	A	264	GLU	-1	-0.864	-0.920	17.586	-12.862	-12.862	0.000	0.000	0.000	0.000
212	A	265	PRO	0	0.039	-0.006	16.833	-0.804	-0.804	0.000	0.000	0.000	0.000
213	A	266	ASP	-1	-0.902	-0.949	13.326	-18.539	-18.539	0.000	0.000	0.000	0.000
214	A	267	ASP	-1	-0.755	-0.833	12.131	-19.024	-19.024	0.000	0.000	0.000	0.000
215	A	268	LEU	0	-0.056	-0.015	6.278	-0.695	-0.695	0.000	0.000	0.000	0.000
216	A	269	VAL	0	0.025	0.001	10.311	0.942	0.942	0.000	0.000	0.000	0.000
217	A	270	VAL	0	-0.011	-0.015	8.694	-1.395	-1.395	0.000	0.000	0.000	0.000
218	A	271	ASP	-1	-0.793	-0.879	11.514	-16.054	-16.054	0.000	0.000	0.000	0.000
219	A	272	ILE	0	0.045	0.004	12.112	-1.448	-1.448	0.000	0.000	0.000	0.000
220	A	273	PHE	0	0.011	-0.014	14.139	0.421	0.421	0.000	0.000	0.000	0.000
221	A	274	GLY	0	0.095	0.068	15.675	0.913	0.913	0.000	0.000	0.000	0.000
222	A	275	GLY	0	0.002	-0.011	16.849	0.820	0.820	0.000	0.000	0.000	0.000
223	A	276	SER	0	-0.053	-0.029	19.193	-0.126	-0.126	0.000	0.000	0.000	0.000
224	A	277	ASN	0	0.041	0.013	14.567	0.264	0.264	0.000	0.000	0.000	0.000
225	A	278	THR	0	-0.058	-0.022	18.118	0.024	0.024	0.000	0.000	0.000	0.000
226	A	279	THR	0	0.022	-0.017	15.929	0.678	0.678	0.000	0.000	0.000	0.000
227	A	280	GLY	0	0.078	0.039	14.910	-0.035	-0.035	0.000	0.000	0.000	0.000
228	A	281	LEU	0	-0.033	-0.010	15.661	0.259	0.259	0.000	0.000	0.000	0.000
229	A	282	VAL	0	-0.047	-0.026	19.007	0.494	0.494	0.000	0.000	0.000	0.000
230	A	283	ALA	0	0.006	0.003	14.646	0.329	0.329	0.000	0.000	0.000	0.000
231	A	284	GLU	-1	-0.740	-0.826	14.706	-19.283	-19.283	0.000	0.000	0.000	0.000
232	A	285	ARG	1	0.869	0.925	17.188	12.950	12.950	0.000	0.000	0.000	0.000
233	A	286	GLU	-1	-0.834	-0.878	19.083	-12.002	-12.002	0.000	0.000	0.000	0.000
234	A	287	SER	0	-0.017	0.008	17.070	0.309	0.309	0.000	0.000	0.000	0.000
235	A	288	ARG	1	0.813	0.892	14.080	14.772	14.772	0.000	0.000	0.000	0.000
236	A	289	LYS	1	0.867	0.946	8.803	22.351	22.351	0.000	0.000	0.000	0.000
237	A	290	TRP	0	-0.050	-0.029	10.418	-0.447	-0.447	0.000	0.000	0.000	0.000
239	A	292	SER	0	-0.010	-0.016	9.106	1.572	1.572	0.000	0.000	0.000	0.000
240	A	293	PHE	0	-0.021	-0.006	6.889	-0.809	-0.809	0.000	0.000	0.000	0.000
241	A	294	GLU	-1	-0.805	-0.896	11.978	-14.795	-14.795	0.000	0.000	0.000	0.000
242	A	295	MET	0	-0.021	-0.008	14.804	-0.742	-0.742	0.000	0.000	0.000	0.000
243	A	296	LYS	1	0.834	0.905	17.189	13.288	13.288	0.000	0.000	0.000	0.000
244	A	297	PRO	0	0.063	0.024	18.196	-0.248	-0.248	0.000	0.000	0.000	0.000
245	A	298	GLU	-1	-0.770	-0.888	19.236	-13.629	-13.629	0.000	0.000	0.000	0.000
246	A	299	TYR	0	-0.105	-0.047	20.040	0.666	0.666	0.000	0.000	0.000	0.000
247	A	300	VAL	0	0.061	0.025	14.824	0.103	0.103	0.000	0.000	0.000	0.000
248	A	301	ALA	0	0.050	0.037	17.874	-0.127	-0.127	0.000	0.000	0.000	0.000
249	A	302	ALA	0	-0.003	-0.008	20.117	0.307	0.307	0.000	0.000	0.000	0.000
250	A	303	SER	0	-0.095	-0.056	17.875	-0.056	-0.056	0.000	0.000	0.000	0.000
251	A	304	ALA	0	0.070	0.040	18.329	0.058	0.058	0.000	0.000	0.000	0.000
252	A	305	PHE	0	-0.003	-0.017	19.436	0.267	0.267	0.000	0.000	0.000	0.000
253	A	306	ARG	1	0.813	0.896	20.484	14.281	14.281	0.000	0.000	0.000	0.000
254	A	307	PHE	0	-0.031	-0.003	16.962	0.191	0.191	0.000	0.000	0.000	0.000
255	A	308	LEU	0	0.012	0.028	20.932	-0.040	-0.040	0.000	0.000	0.000	0.000
256	A	309	ASP	-1	-0.787	-0.891	24.048	-10.328	-10.328	0.000	0.000	0.000	0.000
257	A	310	ASN	0	-0.047	-0.037	27.644	-0.048	-0.048	0.000	0.000	0.000	0.000
258	A	311	ASN	0	-0.108	-0.044	30.792	0.488	0.488	0.000	0.000	0.000	0.000
259	A	312	ILE	0	-0.012	-0.010	25.223	-0.286	-0.286	0.000	0.000	0.000	0.000
260	A	313	SER	0	0.038	0.019	29.659	0.179	0.179	0.000	0.000	0.000	0.000
261	A	314	GLU	-1	-0.878	-0.950	29.657	-9.499	-9.499	0.000	0.000	0.000	0.000
262	A	315	GLU	-1	-0.907	-0.950	29.762	-9.714	-9.714	0.000	0.000	0.000	0.000
263	A	316	LYS	1	0.856	0.924	22.902	13.044	13.044	0.000	0.000	0.000	0.000
264	A	317	ILE	0	-0.007	0.007	25.270	-0.617	-0.617	0.000	0.000	0.000	0.000
265	A	318	THR	0	-0.045	-0.051	25.355	-0.426	-0.426	0.000	0.000	0.000	0.000
266	A	319	ASP	-1	-0.884	-0.925	23.709	-13.409	-13.409	0.000	0.000	0.000	0.000
267	A	320	ILE	0	0.027	0.002	19.906	-0.554	-0.554	0.000	0.000	0.000	0.000
268	A	321	TYR	0	0.004	-0.005	20.548	-0.784	-0.784	0.000	0.000	0.000	0.000
269	A	322	ASN	0	0.014	-0.015	21.657	-0.503	-0.503	0.000	0.000	0.000	0.000
270	A	323	ARG	1	0.806	0.897	19.528	14.255	14.255	0.000	0.000	0.000	0.000
271	A	324	ILE	0	-0.011	0.009	16.292	-0.819	-0.819	0.000	0.000	0.000	0.000
272	A	325	LEU	0	-0.070	-0.044	17.608	-0.616	-0.616	0.000	0.000	0.000	0.000
273	A	326	ASN	0	-0.099	-0.039	19.846	0.276	0.276	0.000	0.000	0.000	0.000
274	A	327	GLY	0	-0.042	-0.010	15.541	-0.297	-0.297	0.000	0.000	0.000	0.000
275	A	328	GLU	-1	-0.852	-0.913	14.231	-16.921	-16.921	0.000	0.000	0.000	0.000
276	A	329	SER	0	-0.105	-0.068	10.273	-1.106	-1.106	0.000	0.000	0.000	0.000
277	A	330	LEU	0	0.017	0.002	12.657	0.398	0.398	0.000	0.000	0.000	0.000
278	A	331	ASP	-1	-0.857	-0.944	13.497	-21.889	-21.889	0.000	0.000	0.000	0.000
279	A	332	LEU	0	-0.025	-0.018	14.973	1.092	1.092	0.000	0.000	0.000	0.000
280	A	333	ASN	0	-0.025	0.004	15.740	0.275	0.275	0.000	0.000	0.000	0.000
281	A	334	SER	0	-0.069	-0.041	17.873	1.004	1.004	0.000	0.000	0.000	0.000
282	A	335	ILE	-1	-0.821	-0.875	20.372	-14.432	-14.432	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ASN)