FMO DATABASE

FMODB ID: 3K8GL

Calculation Name: 1L1E-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-adenosyl-l-homocysteine | carbonate ion

Ligand 3-letter code: SAH | CO3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1L1E

Chain ID: A

ChEMBL ID:

UniProt ID: P9WPB3

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	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3979168.648294
FMO2-HF: Nuclear repulsion	3868816.180759
FMO2-HF: Total energy	-110352.467535
FMO2-MP2: Total energy	-110673.716429

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:TYR)

Summations of interaction energy for fragment #1(A:16:TYR)

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.
-74.771	-72.212	0.19	-1.408	-1.34	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.814 / q_NPA : 0.896

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	LEU	0	-0.064	-0.020	3.200	-8.354	-5.795	0.190	-1.408	-1.340	-0.008
4	A	19	SER	0	0.008	0.007	5.831	2.360	2.360	0.000	0.000	0.000	0.000
5	A	20	ASP	-1	-0.778	-0.897	6.907	-20.523	-20.523	0.000	0.000	0.000	0.000
6	A	21	ASP	-1	-0.876	-0.939	9.707	-17.798	-17.798	0.000	0.000	0.000	0.000
7	A	22	PHE	0	-0.023	-0.009	10.014	1.085	1.085	0.000	0.000	0.000	0.000
8	A	23	PHE	0	0.023	-0.003	8.691	1.714	1.714	0.000	0.000	0.000	0.000
9	A	24	ARG	1	0.876	0.930	13.123	19.227	19.227	0.000	0.000	0.000	0.000
10	A	25	LEU	0	-0.052	0.001	14.688	1.113	1.113	0.000	0.000	0.000	0.000
11	A	26	PHE	0	-0.058	-0.037	13.733	0.728	0.728	0.000	0.000	0.000	0.000
12	A	27	LEU	0	-0.057	-0.010	14.957	0.772	0.772	0.000	0.000	0.000	0.000
13	A	28	ASP	-1	-0.767	-0.860	18.750	-13.260	-13.260	0.000	0.000	0.000	0.000
14	A	29	PRO	0	0.000	-0.014	20.006	-0.621	-0.621	0.000	0.000	0.000	0.000
15	A	30	THR	0	-0.075	-0.054	20.808	-0.254	-0.254	0.000	0.000	0.000	0.000
16	A	31	GLN	0	-0.047	-0.040	13.432	0.240	0.240	0.000	0.000	0.000	0.000
17	A	32	THR	0	0.007	-0.009	17.447	-0.716	-0.716	0.000	0.000	0.000	0.000
18	A	33	TYR	0	-0.008	-0.008	13.708	-0.149	-0.149	0.000	0.000	0.000	0.000
19	A	34	SER	0	0.035	0.010	18.031	0.016	0.016	0.000	0.000	0.000	0.000
20	A	35	CYS	0	-0.064	-0.026	21.161	0.368	0.368	0.000	0.000	0.000	0.000
21	A	36	ALA	0	0.022	0.038	24.753	0.066	0.066	0.000	0.000	0.000	0.000
22	A	37	TYR	0	-0.032	-0.027	26.847	0.153	0.153	0.000	0.000	0.000	0.000
23	A	38	PHE	0	0.021	-0.014	28.194	0.018	0.018	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.906	-0.963	33.003	-8.662	-8.662	0.000	0.000	0.000	0.000
25	A	40	ARG	1	0.791	0.851	35.187	8.968	8.968	0.000	0.000	0.000	0.000
26	A	41	ASP	-1	-0.891	-0.947	35.528	-8.938	-8.938	0.000	0.000	0.000	0.000
27	A	42	ASP	-1	-0.831	-0.899	35.428	-8.591	-8.591	0.000	0.000	0.000	0.000
28	A	43	MET	0	-0.096	0.000	32.064	-0.161	-0.161	0.000	0.000	0.000	0.000
29	A	44	THR	0	-0.012	-0.037	29.457	-0.367	-0.367	0.000	0.000	0.000	0.000
30	A	45	LEU	0	0.028	0.000	23.060	0.003	0.003	0.000	0.000	0.000	0.000
31	A	46	GLN	0	0.042	0.014	25.659	-0.365	-0.365	0.000	0.000	0.000	0.000
32	A	47	GLU	-1	-0.788	-0.853	26.662	-9.319	-9.319	0.000	0.000	0.000	0.000
33	A	48	ALA	0	0.087	0.043	28.751	0.099	0.099	0.000	0.000	0.000	0.000
34	A	49	GLN	0	0.000	-0.009	22.844	0.183	0.183	0.000	0.000	0.000	0.000
35	A	50	ILE	0	0.002	0.002	26.391	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	51	ALA	0	0.024	0.027	28.413	0.134	0.134	0.000	0.000	0.000	0.000
37	A	52	LYS	1	0.782	0.889	23.673	13.043	13.043	0.000	0.000	0.000	0.000
38	A	53	ILE	0	-0.013	-0.007	23.992	0.028	0.028	0.000	0.000	0.000	0.000
39	A	54	ASP	-1	-0.702	-0.820	28.038	-9.559	-9.559	0.000	0.000	0.000	0.000
40	A	55	LEU	0	-0.067	-0.019	31.614	0.272	0.272	0.000	0.000	0.000	0.000
41	A	56	ALA	0	-0.029	-0.018	28.664	0.169	0.169	0.000	0.000	0.000	0.000
42	A	57	LEU	0	0.007	-0.009	27.947	0.120	0.120	0.000	0.000	0.000	0.000
43	A	58	GLY	0	-0.006	-0.002	31.524	0.237	0.237	0.000	0.000	0.000	0.000
44	A	59	LYS	1	0.821	0.897	33.192	9.699	9.699	0.000	0.000	0.000	0.000
45	A	60	LEU	0	-0.021	-0.006	29.972	0.078	0.078	0.000	0.000	0.000	0.000
46	A	61	ASN	0	-0.054	-0.031	34.672	0.027	0.027	0.000	0.000	0.000	0.000
47	A	62	LEU	0	-0.008	-0.005	31.529	0.029	0.029	0.000	0.000	0.000	0.000
48	A	63	GLU	-1	-0.880	-0.964	36.029	-7.558	-7.558	0.000	0.000	0.000	0.000
49	A	64	PRO	0	-0.015	-0.016	37.032	-0.200	-0.200	0.000	0.000	0.000	0.000
50	A	65	GLY	0	-0.033	-0.015	36.185	0.184	0.184	0.000	0.000	0.000	0.000
51	A	66	MET	0	-0.024	0.032	34.530	-0.139	-0.139	0.000	0.000	0.000	0.000
52	A	67	THR	0	-0.046	-0.029	29.563	-0.237	-0.237	0.000	0.000	0.000	0.000
53	A	68	LEU	0	-0.036	-0.013	27.329	0.098	0.098	0.000	0.000	0.000	0.000
54	A	69	LEU	0	0.013	0.008	23.391	-0.286	-0.286	0.000	0.000	0.000	0.000
55	A	70	ASP	-1	-0.851	-0.957	22.132	-13.795	-13.795	0.000	0.000	0.000	0.000
56	A	71	ILE	0	0.002	-0.001	20.221	-0.745	-0.745	0.000	0.000	0.000	0.000
57	A	72	GLY	0	0.007	0.005	16.907	0.032	0.032	0.000	0.000	0.000	0.000
58	A	73	CYS	0	-0.019	0.007	17.367	-0.215	-0.215	0.000	0.000	0.000	0.000
59	A	74	GLY	0	-0.001	0.005	15.274	0.378	0.378	0.000	0.000	0.000	0.000
60	A	75	TRP	0	0.008	-0.015	10.792	0.089	0.089	0.000	0.000	0.000	0.000
61	A	76	GLY	0	0.036	0.021	16.276	0.511	0.511	0.000	0.000	0.000	0.000
62	A	77	ALA	0	-0.020	-0.001	19.721	0.786	0.786	0.000	0.000	0.000	0.000
63	A	78	THR	0	0.020	0.000	22.298	0.696	0.696	0.000	0.000	0.000	0.000
64	A	79	MET	0	0.027	0.035	20.427	0.601	0.601	0.000	0.000	0.000	0.000
65	A	80	ARG	1	0.862	0.918	23.919	11.894	11.894	0.000	0.000	0.000	0.000
66	A	81	ARG	1	0.825	0.879	25.614	10.421	10.421	0.000	0.000	0.000	0.000
67	A	82	ALA	0	0.027	0.007	27.665	0.451	0.451	0.000	0.000	0.000	0.000
68	A	83	ILE	0	0.010	0.010	26.611	0.358	0.358	0.000	0.000	0.000	0.000
69	A	84	GLU	-1	-0.876	-0.938	29.049	-10.215	-10.215	0.000	0.000	0.000	0.000
70	A	85	LYS	1	0.782	0.894	31.641	9.284	9.284	0.000	0.000	0.000	0.000
71	A	86	TYR	0	-0.025	-0.025	31.965	0.210	0.210	0.000	0.000	0.000	0.000
72	A	87	ASP	-1	-0.784	-0.857	33.749	-8.404	-8.404	0.000	0.000	0.000	0.000
73	A	88	VAL	0	-0.023	0.006	30.358	0.135	0.135	0.000	0.000	0.000	0.000
74	A	89	ASN	0	-0.027	-0.019	30.225	-0.284	-0.284	0.000	0.000	0.000	0.000
75	A	90	VAL	0	-0.040	-0.015	25.129	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	91	VAL	0	0.010	0.004	22.794	-0.114	-0.114	0.000	0.000	0.000	0.000
77	A	92	GLY	0	0.056	0.017	20.383	0.115	0.115	0.000	0.000	0.000	0.000
78	A	93	LEU	0	-0.039	-0.007	18.066	-0.338	-0.338	0.000	0.000	0.000	0.000
79	A	94	THR	0	0.019	-0.020	13.186	-0.703	-0.703	0.000	0.000	0.000	0.000
80	A	95	LEU	0	0.025	0.010	10.655	0.066	0.066	0.000	0.000	0.000	0.000
81	A	96	SER	0	-0.042	-0.010	7.998	-2.313	-2.313	0.000	0.000	0.000	0.000
82	A	97	GLU	-1	-0.844	-0.945	6.372	-25.961	-25.961	0.000	0.000	0.000	0.000
83	A	98	ASN	0	-0.070	-0.027	7.410	3.090	3.090	0.000	0.000	0.000	0.000
84	A	99	GLN	0	0.042	0.035	9.140	2.553	2.553	0.000	0.000	0.000	0.000
85	A	100	ALA	0	0.048	0.026	11.925	1.713	1.713	0.000	0.000	0.000	0.000
86	A	101	GLY	0	0.014	0.005	11.900	1.453	1.453	0.000	0.000	0.000	0.000
87	A	102	HIS	0	-0.061	-0.031	13.171	1.574	1.574	0.000	0.000	0.000	0.000
88	A	103	VAL	0	0.009	-0.002	14.957	1.187	1.187	0.000	0.000	0.000	0.000
89	A	104	GLN	0	-0.038	-0.022	16.795	0.698	0.698	0.000	0.000	0.000	0.000
90	A	105	LYS	1	0.978	0.996	17.334	16.059	16.059	0.000	0.000	0.000	0.000
91	A	106	MET	0	-0.057	-0.025	19.009	0.999	0.999	0.000	0.000	0.000	0.000
92	A	107	PHE	0	0.017	-0.028	21.002	0.744	0.744	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.845	-0.903	20.537	-12.993	-12.993	0.000	0.000	0.000	0.000
94	A	109	GLN	0	-0.081	-0.046	21.457	0.261	0.261	0.000	0.000	0.000	0.000
95	A	110	MET	0	-0.064	-0.007	23.919	0.454	0.454	0.000	0.000	0.000	0.000
96	A	111	ASP	-1	-0.912	-0.953	27.449	-9.195	-9.195	0.000	0.000	0.000	0.000
97	A	112	THR	0	0.035	0.001	29.458	0.087	0.087	0.000	0.000	0.000	0.000
98	A	113	PRO	0	-0.034	-0.001	31.680	-0.161	-0.161	0.000	0.000	0.000	0.000
99	A	114	ARG	1	0.786	0.884	30.865	8.884	8.884	0.000	0.000	0.000	0.000
100	A	115	SER	0	-0.007	-0.007	28.912	-0.405	-0.405	0.000	0.000	0.000	0.000
101	A	116	ARG	1	0.853	0.909	24.913	10.819	10.819	0.000	0.000	0.000	0.000
102	A	117	ARG	1	0.808	0.873	22.341	11.862	11.862	0.000	0.000	0.000	0.000
103	A	118	VAL	0	-0.006	0.001	16.510	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	119	LEU	0	-0.011	0.003	17.582	0.070	0.070	0.000	0.000	0.000	0.000
105	A	120	LEU	0	-0.021	0.000	10.130	-0.289	-0.289	0.000	0.000	0.000	0.000
106	A	121	GLU	-1	-0.958	-0.993	14.343	-15.475	-15.475	0.000	0.000	0.000	0.000
107	A	122	GLY	0	0.043	0.014	15.834	-0.194	-0.194	0.000	0.000	0.000	0.000
108	A	123	TRP	0	-0.001	-0.013	17.318	0.737	0.737	0.000	0.000	0.000	0.000
109	A	124	GLU	-1	-0.834	-0.889	18.338	-15.894	-15.894	0.000	0.000	0.000	0.000
110	A	125	LYS	1	0.896	0.949	17.065	16.970	16.970	0.000	0.000	0.000	0.000
111	A	126	PHE	0	0.027	0.022	21.864	0.350	0.350	0.000	0.000	0.000	0.000
112	A	127	ASP	-1	-0.932	-0.971	23.832	-10.286	-10.286	0.000	0.000	0.000	0.000
113	A	128	GLU	-1	-0.815	-0.864	26.061	-11.214	-11.214	0.000	0.000	0.000	0.000
114	A	129	PRO	0	-0.040	-0.032	29.230	-0.083	-0.083	0.000	0.000	0.000	0.000
115	A	130	VAL	0	-0.018	-0.002	28.107	-0.115	-0.115	0.000	0.000	0.000	0.000
116	A	131	ASP	-1	-0.811	-0.901	31.470	-8.773	-8.773	0.000	0.000	0.000	0.000
117	A	132	ARG	1	0.776	0.871	31.842	8.857	8.857	0.000	0.000	0.000	0.000
118	A	133	ILE	0	0.022	0.016	26.169	-0.306	-0.306	0.000	0.000	0.000	0.000
119	A	134	VAL	0	0.002	0.004	24.819	0.321	0.321	0.000	0.000	0.000	0.000
120	A	135	SER	0	-0.031	-0.023	21.647	-0.496	-0.496	0.000	0.000	0.000	0.000
121	A	136	ILE	0	0.000	-0.016	21.915	0.526	0.526	0.000	0.000	0.000	0.000
122	A	137	GLY	0	-0.010	0.008	20.332	-0.567	-0.567	0.000	0.000	0.000	0.000
123	A	138	ALA	0	0.019	0.013	17.894	-1.029	-1.029	0.000	0.000	0.000	0.000
124	A	139	PHE	0	0.014	0.004	18.614	-0.503	-0.503	0.000	0.000	0.000	0.000
125	A	140	GLU	-1	-0.808	-0.910	19.302	-14.697	-14.697	0.000	0.000	0.000	0.000
126	A	141	HIS	0	0.016	-0.003	14.186	-0.869	-0.869	0.000	0.000	0.000	0.000
127	A	142	PHE	0	-0.020	0.008	16.572	-0.471	-0.471	0.000	0.000	0.000	0.000
128	A	143	GLY	0	0.064	0.035	19.160	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	144	HIS	0	0.025	0.003	20.575	0.623	0.623	0.000	0.000	0.000	0.000
130	A	145	GLN	0	-0.004	-0.008	19.642	0.798	0.798	0.000	0.000	0.000	0.000
131	A	146	ARG	1	0.781	0.863	18.333	16.185	16.185	0.000	0.000	0.000	0.000
132	A	147	TYR	0	0.022	0.022	22.801	0.406	0.406	0.000	0.000	0.000	0.000
133	A	148	HIS	0	0.041	0.018	26.048	0.122	0.122	0.000	0.000	0.000	0.000
134	A	149	HIS	0	-0.028	-0.016	23.912	-0.184	-0.184	0.000	0.000	0.000	0.000
135	A	150	PHE	0	0.064	0.028	23.319	0.076	0.076	0.000	0.000	0.000	0.000
136	A	151	PHE	0	0.016	0.009	25.564	0.107	0.107	0.000	0.000	0.000	0.000
137	A	152	GLU	-1	-0.830	-0.899	29.164	-10.029	-10.029	0.000	0.000	0.000	0.000
138	A	153	VAL	0	0.033	0.017	25.528	0.360	0.360	0.000	0.000	0.000	0.000
139	A	154	THR	0	0.004	-0.020	26.146	0.309	0.309	0.000	0.000	0.000	0.000
140	A	155	HIS	0	0.007	0.012	28.794	0.378	0.378	0.000	0.000	0.000	0.000
141	A	156	ARG	1	0.834	0.899	31.562	9.922	9.922	0.000	0.000	0.000	0.000
142	A	157	THR	0	0.007	0.006	28.104	0.220	0.220	0.000	0.000	0.000	0.000
143	A	158	LEU	0	-0.011	0.032	31.410	0.119	0.119	0.000	0.000	0.000	0.000
144	A	159	PRO	0	0.024	0.024	33.732	0.218	0.218	0.000	0.000	0.000	0.000
145	A	160	ALA	0	0.012	-0.009	37.412	-0.047	-0.047	0.000	0.000	0.000	0.000
146	A	161	ASP	-1	-0.859	-0.912	39.524	-7.960	-7.960	0.000	0.000	0.000	0.000
147	A	162	GLY	0	0.033	0.025	35.978	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	163	LYS	1	0.850	0.910	34.529	8.392	8.392	0.000	0.000	0.000	0.000
149	A	164	MET	0	-0.013	0.009	27.810	-0.355	-0.355	0.000	0.000	0.000	0.000
150	A	165	LEU	0	-0.062	-0.006	28.203	0.235	0.235	0.000	0.000	0.000	0.000
151	A	166	LEU	0	0.011	-0.001	25.114	-0.462	-0.462	0.000	0.000	0.000	0.000
152	A	167	HIS	0	0.020	0.019	24.539	0.687	0.687	0.000	0.000	0.000	0.000
153	A	168	THR	0	-0.025	-0.019	23.796	-0.549	-0.549	0.000	0.000	0.000	0.000
154	A	169	ILE	0	-0.043	-0.019	21.561	0.595	0.595	0.000	0.000	0.000	0.000
155	A	170	VAL	0	-0.038	-0.017	25.375	-0.156	-0.156	0.000	0.000	0.000	0.000
156	A	171	ARG	1	0.853	0.920	26.008	11.866	11.866	0.000	0.000	0.000	0.000
157	A	172	PRO	0	0.004	0.003	29.637	0.191	0.191	0.000	0.000	0.000	0.000
158	A	173	THR	0	0.000	-0.001	33.321	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	174	PHE	0	0.024	-0.001	36.189	0.013	0.013	0.000	0.000	0.000	0.000
160	A	175	LYS	1	0.965	0.971	38.739	8.463	8.463	0.000	0.000	0.000	0.000
161	A	176	GLU	-1	-0.851	-0.947	36.431	-8.783	-8.783	0.000	0.000	0.000	0.000
162	A	177	GLY	0	0.005	0.025	40.710	0.108	0.108	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.875	0.928	44.542	6.731	6.731	0.000	0.000	0.000	0.000
164	A	179	GLU	-1	-0.878	-0.938	41.479	-7.612	-7.612	0.000	0.000	0.000	0.000
165	A	180	LYS	1	0.850	0.952	34.302	9.211	9.211	0.000	0.000	0.000	0.000
166	A	181	GLY	0	0.051	0.018	38.106	0.078	0.078	0.000	0.000	0.000	0.000
167	A	182	LEU	0	0.009	0.013	36.815	-0.300	-0.300	0.000	0.000	0.000	0.000
168	A	183	THR	0	-0.064	-0.015	34.335	0.031	0.031	0.000	0.000	0.000	0.000
169	A	184	LEU	0	0.062	0.008	32.003	-0.301	-0.301	0.000	0.000	0.000	0.000
170	A	185	THR	0	-0.005	-0.016	32.204	0.205	0.205	0.000	0.000	0.000	0.000
171	A	186	HIS	0	0.047	0.025	29.590	-0.624	-0.624	0.000	0.000	0.000	0.000
172	A	187	GLU	-1	-0.966	-0.979	28.034	-10.432	-10.432	0.000	0.000	0.000	0.000
173	A	188	LEU	0	-0.006	0.006	27.845	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	189	VAL	0	0.015	0.030	26.311	-0.582	-0.582	0.000	0.000	0.000	0.000
175	A	190	HIS	0	0.005	-0.002	22.820	-0.718	-0.718	0.000	0.000	0.000	0.000
176	A	191	PHE	0	-0.035	-0.012	21.807	-0.703	-0.703	0.000	0.000	0.000	0.000
177	A	192	THR	0	0.025	-0.008	21.538	-0.654	-0.654	0.000	0.000	0.000	0.000
178	A	193	LYS	1	0.946	0.975	20.103	13.972	13.972	0.000	0.000	0.000	0.000
179	A	194	PHE	0	0.016	-0.001	16.045	-0.732	-0.732	0.000	0.000	0.000	0.000
180	A	195	ILE	0	0.025	0.015	16.821	-1.157	-1.157	0.000	0.000	0.000	0.000
181	A	196	LEU	0	-0.006	-0.016	16.849	-0.793	-0.793	0.000	0.000	0.000	0.000
182	A	197	ALA	0	-0.041	-0.008	15.048	-0.587	-0.587	0.000	0.000	0.000	0.000
183	A	198	GLU	-1	-0.900	-0.953	11.855	-27.051	-27.051	0.000	0.000	0.000	0.000
184	A	199	ILE	0	-0.045	-0.014	12.151	-1.771	-1.771	0.000	0.000	0.000	0.000
185	A	200	PHE	0	-0.002	-0.005	14.251	-0.202	-0.202	0.000	0.000	0.000	0.000
186	A	201	PRO	0	0.023	0.024	10.270	1.261	1.261	0.000	0.000	0.000	0.000
187	A	202	GLY	0	-0.027	-0.009	13.149	-0.471	-0.471	0.000	0.000	0.000	0.000
188	A	203	GLY	0	0.017	0.018	15.464	0.730	0.730	0.000	0.000	0.000	0.000
189	A	204	TRP	0	-0.096	-0.067	17.577	0.736	0.736	0.000	0.000	0.000	0.000
190	A	205	LEU	0	0.056	0.036	21.254	0.134	0.134	0.000	0.000	0.000	0.000
191	A	206	PRO	0	0.022	0.024	23.650	0.442	0.442	0.000	0.000	0.000	0.000
192	A	207	SER	0	-0.005	-0.004	26.850	0.208	0.208	0.000	0.000	0.000	0.000
193	A	208	ILE	0	0.093	0.034	30.510	0.000	0.000	0.000	0.000	0.000	0.000
194	A	209	PRO	0	-0.004	-0.018	32.898	0.064	0.064	0.000	0.000	0.000	0.000
195	A	210	THR	0	-0.010	0.008	28.881	0.046	0.046	0.000	0.000	0.000	0.000
196	A	211	VAL	0	0.014	0.017	28.644	-0.107	-0.107	0.000	0.000	0.000	0.000
197	A	212	HIS	1	0.840	0.903	31.104	8.807	8.807	0.000	0.000	0.000	0.000
198	A	213	GLU	-1	-0.854	-0.905	32.942	-9.462	-9.462	0.000	0.000	0.000	0.000
199	A	214	TYR	0	-0.056	-0.051	29.883	0.162	0.162	0.000	0.000	0.000	0.000
200	A	215	ALA	0	0.039	0.043	32.162	-0.049	-0.049	0.000	0.000	0.000	0.000
201	A	216	GLU	-1	-0.815	-0.898	33.231	-8.212	-8.212	0.000	0.000	0.000	0.000
202	A	217	LYS	1	0.784	0.873	34.731	9.222	9.222	0.000	0.000	0.000	0.000
203	A	218	VAL	0	-0.071	-0.029	32.198	0.035	0.035	0.000	0.000	0.000	0.000
204	A	219	GLY	0	0.000	0.008	35.478	0.065	0.065	0.000	0.000	0.000	0.000
205	A	220	PHE	0	-0.041	-0.014	30.901	0.102	0.102	0.000	0.000	0.000	0.000
206	A	221	ARG	1	0.793	0.878	36.274	7.905	7.905	0.000	0.000	0.000	0.000
207	A	222	VAL	0	-0.013	-0.018	35.294	-0.139	-0.139	0.000	0.000	0.000	0.000
208	A	223	THR	0	-0.074	-0.046	37.402	0.100	0.100	0.000	0.000	0.000	0.000
209	A	224	ALA	0	0.002	0.005	37.611	0.199	0.199	0.000	0.000	0.000	0.000
210	A	225	VAL	0	-0.030	-0.018	33.915	-0.272	-0.272	0.000	0.000	0.000	0.000
211	A	226	GLN	0	0.025	0.032	34.377	0.254	0.254	0.000	0.000	0.000	0.000
212	A	227	SER	0	0.005	0.026	32.852	-0.222	-0.222	0.000	0.000	0.000	0.000
213	A	228	LEU	0	-0.002	-0.008	29.460	0.169	0.169	0.000	0.000	0.000	0.000
214	A	229	GLN	0	-0.001	-0.001	30.740	-0.185	-0.185	0.000	0.000	0.000	0.000
215	A	230	LEU	0	-0.016	-0.018	30.310	-0.324	-0.324	0.000	0.000	0.000	0.000
216	A	231	HIS	0	0.057	0.049	30.088	-0.260	-0.260	0.000	0.000	0.000	0.000
217	A	232	TYR	0	0.048	0.025	20.728	-0.408	-0.408	0.000	0.000	0.000	0.000
218	A	233	ALA	0	-0.025	-0.008	26.390	-0.386	-0.386	0.000	0.000	0.000	0.000
219	A	234	ARG	1	0.880	0.940	27.678	9.434	9.434	0.000	0.000	0.000	0.000
220	A	235	THR	0	0.000	-0.018	23.064	-0.108	-0.108	0.000	0.000	0.000	0.000
221	A	236	LEU	0	-0.061	-0.017	21.673	-0.471	-0.471	0.000	0.000	0.000	0.000
222	A	237	ASP	-1	-0.762	-0.857	23.653	-11.338	-11.338	0.000	0.000	0.000	0.000
223	A	238	MET	0	-0.049	-0.008	25.639	0.021	0.021	0.000	0.000	0.000	0.000
224	A	239	TRP	0	0.007	0.010	20.028	-0.409	-0.409	0.000	0.000	0.000	0.000
225	A	240	ALA	0	0.013	0.001	20.954	-0.496	-0.496	0.000	0.000	0.000	0.000
226	A	241	THR	0	-0.012	-0.021	22.397	0.026	0.026	0.000	0.000	0.000	0.000
227	A	242	ALA	0	-0.020	0.004	21.589	0.124	0.124	0.000	0.000	0.000	0.000
228	A	243	LEU	0	0.014	0.007	16.062	-0.284	-0.284	0.000	0.000	0.000	0.000
229	A	244	GLU	-1	-0.966	-0.991	19.601	-12.482	-12.482	0.000	0.000	0.000	0.000
230	A	245	ALA	0	-0.031	-0.015	22.291	0.111	0.111	0.000	0.000	0.000	0.000
231	A	246	ASN	0	-0.030	-0.018	18.728	0.225	0.225	0.000	0.000	0.000	0.000
232	A	247	LYS	1	0.949	0.986	18.711	13.166	13.166	0.000	0.000	0.000	0.000
233	A	248	ASP	-1	-0.908	-0.962	18.017	-14.515	-14.515	0.000	0.000	0.000	0.000
234	A	249	GLN	0	-0.007	-0.002	16.031	-1.199	-1.199	0.000	0.000	0.000	0.000
235	A	250	ALA	0	0.036	0.007	14.177	-1.264	-1.264	0.000	0.000	0.000	0.000
236	A	251	ILE	0	-0.099	-0.056	13.223	-1.676	-1.676	0.000	0.000	0.000	0.000
237	A	252	ALA	0	-0.026	-0.009	13.937	-0.929	-0.929	0.000	0.000	0.000	0.000
238	A	253	ILE	0	-0.016	0.004	9.770	-1.008	-1.008	0.000	0.000	0.000	0.000
239	A	254	GLN	0	-0.034	-0.022	6.005	-4.004	-4.004	0.000	0.000	0.000	0.000
240	A	255	SER	0	0.049	0.018	10.183	0.314	0.314	0.000	0.000	0.000	0.000
241	A	256	GLN	0	-0.011	-0.020	13.074	0.497	0.497	0.000	0.000	0.000	0.000
242	A	257	THR	0	0.018	0.005	12.950	0.231	0.231	0.000	0.000	0.000	0.000
243	A	258	VAL	0	-0.019	-0.010	9.238	-0.148	-0.148	0.000	0.000	0.000	0.000
244	A	259	TYR	0	0.073	0.038	12.485	0.311	0.311	0.000	0.000	0.000	0.000
245	A	260	ASP	-1	-0.820	-0.905	15.511	-15.621	-15.621	0.000	0.000	0.000	0.000
246	A	261	ARG	1	0.774	0.891	10.373	27.873	27.873	0.000	0.000	0.000	0.000
247	A	262	TYR	0	0.050	0.013	11.356	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	263	MET	0	0.046	0.041	16.276	0.668	0.668	0.000	0.000	0.000	0.000
249	A	264	LYS	1	0.878	0.962	18.671	16.140	16.140	0.000	0.000	0.000	0.000
250	A	265	TYR	0	0.008	-0.005	16.749	0.595	0.595	0.000	0.000	0.000	0.000
251	A	266	LEU	0	0.040	0.028	18.289	0.771	0.771	0.000	0.000	0.000	0.000
252	A	267	THR	0	0.034	0.000	21.331	0.808	0.808	0.000	0.000	0.000	0.000
253	A	268	GLY	0	-0.033	-0.016	23.170	0.641	0.641	0.000	0.000	0.000	0.000
254	A	269	CYS	0	-0.036	-0.025	21.451	0.410	0.410	0.000	0.000	0.000	0.000
255	A	270	ALA	0	0.020	0.020	24.361	0.496	0.496	0.000	0.000	0.000	0.000
256	A	271	LYS	1	0.941	0.971	26.938	11.183	11.183	0.000	0.000	0.000	0.000
257	A	272	LEU	0	-0.012	-0.004	25.388	0.429	0.429	0.000	0.000	0.000	0.000
258	A	273	PHE	0	-0.012	-0.004	24.280	0.318	0.318	0.000	0.000	0.000	0.000
259	A	274	ARG	1	0.824	0.881	29.600	10.680	10.680	0.000	0.000	0.000	0.000
260	A	275	GLN	0	-0.064	-0.039	31.977	0.146	0.146	0.000	0.000	0.000	0.000
261	A	276	GLY	0	0.022	0.037	32.978	0.220	0.220	0.000	0.000	0.000	0.000
262	A	277	TYR	0	-0.060	-0.047	30.036	0.199	0.199	0.000	0.000	0.000	0.000
263	A	278	THR	0	-0.039	-0.030	26.104	-0.199	-0.199	0.000	0.000	0.000	0.000
264	A	279	ASP	-1	-0.773	-0.887	29.280	-9.792	-9.792	0.000	0.000	0.000	0.000
265	A	280	VAL	0	-0.053	-0.045	26.214	-0.547	-0.547	0.000	0.000	0.000	0.000
266	A	281	ASP	-1	-0.813	-0.914	28.559	-9.549	-9.549	0.000	0.000	0.000	0.000
267	A	282	GLN	0	-0.018	-0.020	28.537	-0.061	-0.061	0.000	0.000	0.000	0.000
268	A	283	PHE	0	-0.011	-0.016	29.632	0.462	0.462	0.000	0.000	0.000	0.000
269	A	284	THR	0	0.020	0.006	31.554	-0.275	-0.275	0.000	0.000	0.000	0.000
270	A	285	LEU	0	-0.044	-0.021	30.563	0.232	0.232	0.000	0.000	0.000	0.000
271	A	286	GLU	-1	-0.796	-0.887	34.391	-8.025	-8.025	0.000	0.000	0.000	0.000
272	A	287	LYS	0	-0.007	0.013	35.474	0.746	0.746	0.000	0.000	0.000	0.000

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