FMO DATABASE

FMODB ID: ZLMLN

Calculation Name: 1CBF-A-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: SAH | PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CBF

Chain ID: A

ChEMBL ID:

UniProt ID: O87696

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	239
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2746625.815859
FMO2-HF: Nuclear repulsion	2654270.26165
FMO2-HF: Total energy	-92355.554209
FMO2-MP2: Total energy	-92619.819824

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:13:GLY)

Summations of interaction energy for fragment #1(A:13:GLY)

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.
-5.457	-3.528	-0.011	-0.855	-1.062	-0.006

Interaction energy analysis for fragmet #1(A:13:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.908

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	15	VAL	0	0.059	0.038	3.820	6.134	7.974	-0.010	-0.851	-0.978	-0.006
4	A	16	PRO	0	-0.001	0.000	5.068	-4.401	-4.312	-0.001	-0.004	-0.084	0.000
5	A	17	ARG	1	0.954	0.965	5.546	42.720	42.720	0.000	0.000	0.000	0.000
6	A	18	GLY	0	0.055	0.030	8.365	1.571	1.571	0.000	0.000	0.000	0.000
7	A	19	SER	0	-0.040	-0.024	7.057	-0.552	-0.552	0.000	0.000	0.000	0.000
8	A	20	HIS	0	0.033	0.040	9.467	-2.236	-2.236	0.000	0.000	0.000	0.000
9	A	21	MET	0	0.000	0.015	11.561	1.586	1.586	0.000	0.000	0.000	0.000
10	A	22	LYS	1	0.799	0.893	12.005	22.732	22.732	0.000	0.000	0.000	0.000
11	A	23	LEU	0	0.004	0.024	14.654	-0.097	-0.097	0.000	0.000	0.000	0.000
12	A	24	TYR	0	-0.013	-0.016	10.083	0.134	0.134	0.000	0.000	0.000	0.000
13	A	25	ILE	0	-0.022	-0.015	17.039	0.560	0.560	0.000	0.000	0.000	0.000
14	A	26	ILE	0	-0.004	-0.005	16.687	0.039	0.039	0.000	0.000	0.000	0.000
15	A	27	GLY	0	0.009	0.008	21.058	0.510	0.510	0.000	0.000	0.000	0.000
16	A	28	ALA	0	-0.032	-0.033	23.540	-0.358	-0.358	0.000	0.000	0.000	0.000
17	A	29	GLY	0	0.039	0.043	24.908	0.000	0.000	0.000	0.000	0.000	0.000
18	A	30	PRO	0	-0.064	-0.041	27.694	0.085	0.085	0.000	0.000	0.000	0.000
19	A	31	GLY	0	0.003	-0.021	30.092	0.306	0.306	0.000	0.000	0.000	0.000
20	A	32	ASP	-1	-0.818	-0.900	29.334	-10.794	-10.794	0.000	0.000	0.000	0.000
21	A	33	PRO	0	-0.077	-0.054	25.779	-0.372	-0.372	0.000	0.000	0.000	0.000
22	A	34	ASP	-1	-0.912	-0.951	24.577	-12.851	-12.851	0.000	0.000	0.000	0.000
23	A	35	LEU	0	-0.057	-0.026	25.789	-0.076	-0.076	0.000	0.000	0.000	0.000
24	A	36	ILE	0	-0.036	0.008	20.397	-0.065	-0.065	0.000	0.000	0.000	0.000
25	A	37	THR	0	0.029	0.011	20.450	-0.416	-0.416	0.000	0.000	0.000	0.000
26	A	38	VAL	0	0.047	0.004	17.098	-0.700	-0.700	0.000	0.000	0.000	0.000
27	A	39	LYS	1	0.841	0.914	14.290	18.712	18.712	0.000	0.000	0.000	0.000
28	A	40	GLY	0	0.062	0.022	15.473	-1.113	-1.113	0.000	0.000	0.000	0.000
29	A	41	LEU	0	0.041	0.026	17.160	-0.575	-0.575	0.000	0.000	0.000	0.000
30	A	42	LYS	1	0.963	0.975	12.436	20.199	20.199	0.000	0.000	0.000	0.000
31	A	43	LEU	0	-0.034	-0.015	11.346	-1.780	-1.780	0.000	0.000	0.000	0.000
32	A	44	LEU	0	0.015	0.003	13.496	-0.745	-0.745	0.000	0.000	0.000	0.000
33	A	45	GLN	0	-0.003	-0.004	14.290	-0.579	-0.579	0.000	0.000	0.000	0.000
34	A	46	GLN	0	-0.065	-0.036	8.420	-2.844	-2.844	0.000	0.000	0.000	0.000
35	A	47	ALA	0	0.009	0.013	11.258	-1.669	-1.669	0.000	0.000	0.000	0.000
36	A	48	ASP	-1	-0.804	-0.877	11.608	-25.988	-25.988	0.000	0.000	0.000	0.000
37	A	49	VAL	0	-0.002	0.003	14.557	1.278	1.278	0.000	0.000	0.000	0.000
38	A	50	VAL	0	0.005	0.002	17.628	-0.513	-0.513	0.000	0.000	0.000	0.000
39	A	51	LEU	0	0.031	0.018	19.972	0.827	0.827	0.000	0.000	0.000	0.000
40	A	52	TYR	0	0.007	-0.019	23.062	-0.159	-0.159	0.000	0.000	0.000	0.000
41	A	53	ALA	0	0.025	0.020	25.691	0.345	0.345	0.000	0.000	0.000	0.000
42	A	54	ASP	-1	-0.755	-0.881	29.429	-10.062	-10.062	0.000	0.000	0.000	0.000
43	A	55	SER	0	-0.054	-0.028	31.107	0.335	0.335	0.000	0.000	0.000	0.000
44	A	56	LEU	0	-0.057	-0.020	31.652	0.342	0.342	0.000	0.000	0.000	0.000
45	A	57	VAL	0	0.012	0.027	25.489	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	58	SER	0	0.028	0.021	28.236	0.179	0.179	0.000	0.000	0.000	0.000
47	A	59	GLN	0	0.053	0.011	27.106	-0.773	-0.773	0.000	0.000	0.000	0.000
48	A	60	ASP	-1	-0.865	-0.926	26.573	-11.080	-11.080	0.000	0.000	0.000	0.000
49	A	61	LEU	0	-0.058	-0.019	22.285	-0.437	-0.437	0.000	0.000	0.000	0.000
50	A	62	ILE	0	0.029	0.001	22.425	-0.729	-0.729	0.000	0.000	0.000	0.000
51	A	63	ALA	0	-0.018	-0.002	21.977	-0.654	-0.654	0.000	0.000	0.000	0.000
52	A	64	LYS	1	0.868	0.949	19.925	12.942	12.942	0.000	0.000	0.000	0.000
53	A	65	SER	0	-0.045	-0.023	17.472	-0.976	-0.976	0.000	0.000	0.000	0.000
54	A	66	LYS	1	0.802	0.889	11.240	26.175	26.175	0.000	0.000	0.000	0.000
55	A	67	PRO	0	0.010	-0.016	16.824	0.456	0.456	0.000	0.000	0.000	0.000
56	A	68	GLY	0	-0.012	-0.005	17.377	-0.874	-0.874	0.000	0.000	0.000	0.000
57	A	69	ALA	0	-0.010	0.011	16.899	-0.347	-0.347	0.000	0.000	0.000	0.000
58	A	70	GLU	-1	-0.829	-0.893	18.163	-13.898	-13.898	0.000	0.000	0.000	0.000
59	A	71	VAL	0	0.004	0.001	20.611	-0.174	-0.174	0.000	0.000	0.000	0.000
60	A	72	LEU	0	-0.021	-0.006	22.846	0.681	0.681	0.000	0.000	0.000	0.000
61	A	73	LYS	1	0.865	0.921	25.307	10.230	10.230	0.000	0.000	0.000	0.000
62	A	74	THR	0	0.004	-0.027	26.425	0.187	0.187	0.000	0.000	0.000	0.000
63	A	75	ALA	0	-0.044	-0.016	29.269	0.180	0.180	0.000	0.000	0.000	0.000
64	A	76	GLY	0	-0.031	-0.010	32.920	0.265	0.265	0.000	0.000	0.000	0.000
65	A	77	MET	0	-0.007	0.018	27.305	-0.152	-0.152	0.000	0.000	0.000	0.000
66	A	78	HIS	0	0.030	0.017	32.364	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	79	LEU	0	0.002	0.001	29.488	-0.395	-0.395	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.920	-0.974	29.267	-9.942	-9.942	0.000	0.000	0.000	0.000
69	A	81	GLU	-1	-0.854	-0.914	29.044	-10.425	-10.425	0.000	0.000	0.000	0.000
70	A	82	MET	0	0.004	0.006	25.913	-0.460	-0.460	0.000	0.000	0.000	0.000
71	A	83	VAL	0	-0.034	-0.031	24.598	-0.640	-0.640	0.000	0.000	0.000	0.000
72	A	84	GLY	0	0.040	0.023	24.111	-0.574	-0.574	0.000	0.000	0.000	0.000
73	A	85	THR	0	0.005	-0.008	23.263	-0.474	-0.474	0.000	0.000	0.000	0.000
74	A	86	MET	0	-0.065	-0.032	20.835	-0.828	-0.828	0.000	0.000	0.000	0.000
75	A	87	LEU	0	0.029	0.005	19.623	-1.042	-1.042	0.000	0.000	0.000	0.000
76	A	88	ASP	-1	-0.900	-0.948	19.790	-13.977	-13.977	0.000	0.000	0.000	0.000
77	A	89	ARG	1	0.786	0.872	17.527	13.686	13.686	0.000	0.000	0.000	0.000
78	A	90	MET	0	-0.009	-0.003	15.312	-0.980	-0.980	0.000	0.000	0.000	0.000
79	A	91	ARG	1	0.920	0.946	15.033	13.623	13.623	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.837	-0.897	16.139	-17.001	-17.001	0.000	0.000	0.000	0.000
81	A	93	GLY	0	-0.053	-0.018	12.266	-0.917	-0.917	0.000	0.000	0.000	0.000
82	A	94	LYS	1	0.773	0.883	10.985	15.176	15.176	0.000	0.000	0.000	0.000
83	A	95	MET	0	-0.052	-0.016	10.442	-0.402	-0.402	0.000	0.000	0.000	0.000
84	A	96	VAL	0	0.019	0.007	12.445	1.165	1.165	0.000	0.000	0.000	0.000
85	A	97	VAL	0	-0.013	-0.007	15.100	-0.368	-0.368	0.000	0.000	0.000	0.000
86	A	98	ARG	1	0.890	0.939	17.637	12.711	12.711	0.000	0.000	0.000	0.000
87	A	99	VAL	0	-0.025	-0.007	20.798	-0.184	-0.184	0.000	0.000	0.000	0.000
88	A	100	HIS	0	-0.013	-0.021	23.065	0.145	0.145	0.000	0.000	0.000	0.000
89	A	101	THR	0	0.009	-0.018	26.294	-0.261	-0.261	0.000	0.000	0.000	0.000
90	A	102	GLY	0	-0.026	0.001	28.999	0.156	0.156	0.000	0.000	0.000	0.000
91	A	103	ASP	-1	-0.813	-0.923	26.762	-12.167	-12.167	0.000	0.000	0.000	0.000
92	A	104	PRO	0	0.006	-0.006	24.156	0.366	0.366	0.000	0.000	0.000	0.000
93	A	105	ALA	0	-0.013	0.000	27.478	0.198	0.198	0.000	0.000	0.000	0.000
94	A	106	MET	0	-0.037	-0.012	29.696	0.339	0.339	0.000	0.000	0.000	0.000
95	A	107	TYR	0	-0.005	-0.010	32.909	0.071	0.071	0.000	0.000	0.000	0.000
96	A	108	GLY	0	0.020	0.027	29.638	0.061	0.061	0.000	0.000	0.000	0.000
97	A	109	ALA	0	-0.015	-0.017	29.431	-0.307	-0.307	0.000	0.000	0.000	0.000
98	A	110	ILE	0	0.021	0.009	25.787	-0.213	-0.213	0.000	0.000	0.000	0.000
99	A	111	MET	0	0.020	0.001	26.791	-0.432	-0.432	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.894	-0.950	28.272	-9.790	-9.790	0.000	0.000	0.000	0.000
101	A	113	GLN	0	0.072	0.045	24.802	-0.102	-0.102	0.000	0.000	0.000	0.000
102	A	114	MET	0	-0.021	-0.005	23.161	-0.373	-0.373	0.000	0.000	0.000	0.000
103	A	115	VAL	0	-0.026	-0.012	24.532	-0.264	-0.264	0.000	0.000	0.000	0.000
104	A	116	LEU	0	-0.006	-0.007	26.724	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	117	LEU	0	0.054	0.021	20.655	-0.154	-0.154	0.000	0.000	0.000	0.000
106	A	118	LYS	1	0.929	0.969	21.298	12.704	12.704	0.000	0.000	0.000	0.000
107	A	119	ARG	1	0.876	0.943	22.902	10.532	10.532	0.000	0.000	0.000	0.000
108	A	120	GLU	-1	-0.906	-0.943	22.379	-12.548	-12.548	0.000	0.000	0.000	0.000
109	A	121	GLY	0	-0.052	-0.015	20.068	-0.582	-0.582	0.000	0.000	0.000	0.000
110	A	122	VAL	0	-0.052	-0.020	17.082	-1.078	-1.078	0.000	0.000	0.000	0.000
111	A	123	ASP	-1	-0.860	-0.941	14.630	-18.407	-18.407	0.000	0.000	0.000	0.000
112	A	124	ILE	0	-0.036	-0.036	16.919	0.012	0.012	0.000	0.000	0.000	0.000
113	A	125	GLU	-1	-0.835	-0.893	13.630	-21.775	-21.775	0.000	0.000	0.000	0.000
114	A	126	ILE	0	0.021	0.009	17.475	-0.075	-0.075	0.000	0.000	0.000	0.000
115	A	127	VAL	0	-0.062	-0.035	16.928	-0.446	-0.446	0.000	0.000	0.000	0.000
116	A	128	PRO	0	0.030	0.017	20.176	0.255	0.255	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.009	-0.003	23.049	-0.508	-0.508	0.000	0.000	0.000	0.000
118	A	130	VAL	0	0.009	0.010	25.549	0.356	0.356	0.000	0.000	0.000	0.000
119	A	131	THR	0	0.023	0.004	28.799	0.213	0.213	0.000	0.000	0.000	0.000
120	A	132	SER	0	0.041	0.002	31.458	0.139	0.139	0.000	0.000	0.000	0.000
121	A	133	VAL	0	0.013	0.010	34.443	0.209	0.209	0.000	0.000	0.000	0.000
122	A	134	PHE	0	0.044	0.009	32.513	0.164	0.164	0.000	0.000	0.000	0.000
123	A	135	ALA	0	0.004	0.016	33.249	0.061	0.061	0.000	0.000	0.000	0.000
124	A	136	ALA	0	-0.005	-0.009	35.084	0.153	0.153	0.000	0.000	0.000	0.000
125	A	137	ALA	0	0.014	0.002	38.325	0.181	0.181	0.000	0.000	0.000	0.000
126	A	138	ALA	0	0.004	0.008	36.383	0.144	0.144	0.000	0.000	0.000	0.000
127	A	139	ALA	0	0.012	0.009	38.380	0.135	0.135	0.000	0.000	0.000	0.000
128	A	140	ALA	0	-0.044	-0.027	40.042	0.198	0.198	0.000	0.000	0.000	0.000
129	A	141	GLU	-1	-0.975	-0.970	41.833	-7.051	-7.051	0.000	0.000	0.000	0.000
130	A	142	ALA	0	0.006	0.010	42.344	0.134	0.134	0.000	0.000	0.000	0.000
131	A	143	GLU	-1	-0.899	-0.924	40.721	-7.873	-7.873	0.000	0.000	0.000	0.000
132	A	144	LEU	0	-0.029	-0.036	39.585	0.140	0.140	0.000	0.000	0.000	0.000
133	A	145	THR	0	-0.079	-0.038	41.806	0.041	0.041	0.000	0.000	0.000	0.000
134	A	146	ILE	0	0.045	0.017	43.880	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	147	PRO	0	0.029	0.007	46.130	0.094	0.094	0.000	0.000	0.000	0.000
136	A	148	ASP	-1	-0.943	-0.967	48.863	-6.050	-6.050	0.000	0.000	0.000	0.000
137	A	149	LEU	0	-0.048	-0.006	49.935	0.118	0.118	0.000	0.000	0.000	0.000
138	A	150	THR	0	0.000	-0.015	46.656	0.034	0.034	0.000	0.000	0.000	0.000
139	A	151	GLN	0	0.038	0.025	44.837	-0.093	-0.093	0.000	0.000	0.000	0.000
140	A	152	THR	0	-0.057	-0.045	43.478	-0.106	-0.106	0.000	0.000	0.000	0.000
141	A	153	VAL	0	0.042	0.018	40.510	0.085	0.085	0.000	0.000	0.000	0.000
142	A	154	ILE	0	-0.024	-0.002	41.352	-0.178	-0.178	0.000	0.000	0.000	0.000
143	A	155	LEU	0	-0.012	-0.004	36.362	0.018	0.018	0.000	0.000	0.000	0.000
144	A	156	THR	0	0.034	0.014	40.346	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	157	ARG	1	0.823	0.913	41.255	7.314	7.314	0.000	0.000	0.000	0.000
146	A	158	ALA	0	0.047	0.028	43.312	0.147	0.147	0.000	0.000	0.000	0.000
147	A	159	GLU	-1	-0.788	-0.874	45.883	-6.523	-6.523	0.000	0.000	0.000	0.000
148	A	160	GLY	0	0.052	0.020	47.627	0.159	0.159	0.000	0.000	0.000	0.000
149	A	161	ARG	1	0.948	0.955	49.129	6.348	6.348	0.000	0.000	0.000	0.000
150	A	162	THR	0	0.009	0.022	43.291	0.036	0.036	0.000	0.000	0.000	0.000
151	A	163	PRO	0	0.034	0.014	46.618	-0.056	-0.056	0.000	0.000	0.000	0.000
152	A	164	VAL	0	0.005	0.009	44.511	-0.205	-0.205	0.000	0.000	0.000	0.000
153	A	165	PRO	0	0.039	0.021	43.486	0.205	0.205	0.000	0.000	0.000	0.000
154	A	166	GLU	-1	-0.933	-0.961	46.726	-6.058	-6.058	0.000	0.000	0.000	0.000
155	A	167	PHE	0	0.004	-0.010	48.226	0.063	0.063	0.000	0.000	0.000	0.000
156	A	168	GLU	-1	-0.901	-0.955	43.249	-7.482	-7.482	0.000	0.000	0.000	0.000
157	A	169	LYS	1	0.767	0.882	47.403	6.379	6.379	0.000	0.000	0.000	0.000
158	A	170	LEU	0	0.015	0.005	47.613	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	171	THR	0	-0.011	-0.035	50.025	0.041	0.041	0.000	0.000	0.000	0.000
160	A	172	ASP	-1	-0.864	-0.928	51.552	-5.895	-5.895	0.000	0.000	0.000	0.000
161	A	173	LEU	0	-0.033	-0.010	45.589	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	174	ALA	0	0.038	0.020	49.289	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	175	LYS	1	0.850	0.920	51.438	5.830	5.830	0.000	0.000	0.000	0.000
164	A	176	HIS	0	-0.008	-0.007	49.035	0.143	0.143	0.000	0.000	0.000	0.000
165	A	177	LYS	1	0.823	0.925	51.880	5.726	5.726	0.000	0.000	0.000	0.000
166	A	178	CYS	0	0.008	0.035	46.871	0.008	0.008	0.000	0.000	0.000	0.000
167	A	179	THR	0	-0.030	-0.022	44.195	0.110	0.110	0.000	0.000	0.000	0.000
168	A	180	ILE	0	-0.036	-0.015	44.902	-0.103	-0.103	0.000	0.000	0.000	0.000
169	A	181	ALA	0	0.009	0.007	40.528	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	182	LEU	0	-0.048	-0.022	42.104	-0.056	-0.056	0.000	0.000	0.000	0.000
171	A	183	PHE	0	0.083	0.027	34.787	-0.045	-0.045	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.037	-0.021	37.792	0.212	0.212	0.000	0.000	0.000	0.000
173	A	185	SER	0	0.051	0.003	41.324	0.189	0.189	0.000	0.000	0.000	0.000
174	A	186	SER	0	-0.021	-0.010	44.215	0.112	0.112	0.000	0.000	0.000	0.000
175	A	187	THR	0	-0.017	-0.006	45.875	0.072	0.072	0.000	0.000	0.000	0.000
176	A	188	LEU	0	-0.032	-0.012	46.467	0.131	0.131	0.000	0.000	0.000	0.000
177	A	189	THR	0	0.058	0.003	49.201	0.024	0.024	0.000	0.000	0.000	0.000
178	A	190	LYS	1	0.927	0.967	51.472	5.621	5.621	0.000	0.000	0.000	0.000
179	A	191	LYS	1	0.760	0.886	51.394	6.300	6.300	0.000	0.000	0.000	0.000
180	A	192	VAL	0	0.030	0.007	48.596	0.047	0.047	0.000	0.000	0.000	0.000
181	A	193	MET	0	0.006	0.025	51.642	0.041	0.041	0.000	0.000	0.000	0.000
182	A	194	LYS	1	0.967	0.995	54.885	5.607	5.607	0.000	0.000	0.000	0.000
183	A	195	GLU	-1	-0.869	-0.928	52.189	-5.986	-5.986	0.000	0.000	0.000	0.000
184	A	196	PHE	0	0.067	0.017	48.678	0.002	0.002	0.000	0.000	0.000	0.000
185	A	197	ILE	0	0.032	0.022	54.676	0.054	0.054	0.000	0.000	0.000	0.000
186	A	198	ASN	0	-0.030	-0.023	57.643	0.139	0.139	0.000	0.000	0.000	0.000
187	A	199	ALA	0	-0.025	0.006	55.038	0.051	0.051	0.000	0.000	0.000	0.000
188	A	200	GLY	0	-0.032	-0.020	57.072	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	201	TRP	0	-0.083	-0.058	49.773	0.006	0.006	0.000	0.000	0.000	0.000
190	A	202	SER	0	0.034	0.029	57.529	0.090	0.090	0.000	0.000	0.000	0.000
191	A	203	GLU	-1	-0.848	-0.938	57.594	-5.291	-5.291	0.000	0.000	0.000	0.000
192	A	204	ASP	-1	-0.881	-0.932	58.020	-5.374	-5.374	0.000	0.000	0.000	0.000
193	A	205	THR	0	-0.072	-0.049	52.736	-0.054	-0.054	0.000	0.000	0.000	0.000
194	A	206	PRO	0	0.042	0.025	51.118	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	207	VAL	0	-0.042	-0.031	48.512	-0.099	-0.099	0.000	0.000	0.000	0.000
196	A	208	VAL	0	0.010	0.012	44.919	0.076	0.076	0.000	0.000	0.000	0.000
197	A	209	VAL	0	-0.049	-0.025	44.567	-0.147	-0.147	0.000	0.000	0.000	0.000
198	A	210	VAL	0	0.046	0.031	39.742	0.036	0.036	0.000	0.000	0.000	0.000
199	A	211	TYR	0	-0.053	-0.038	40.786	-0.172	-0.172	0.000	0.000	0.000	0.000
200	A	212	LYS	1	0.850	0.928	36.447	8.564	8.564	0.000	0.000	0.000	0.000
201	A	213	ALA	0	0.083	0.043	36.158	-0.071	-0.071	0.000	0.000	0.000	0.000
202	A	214	THR	0	-0.026	-0.034	32.947	-0.484	-0.484	0.000	0.000	0.000	0.000
203	A	215	TRP	0	-0.050	-0.014	32.144	-0.197	-0.197	0.000	0.000	0.000	0.000
204	A	216	PRO	0	0.036	0.004	34.681	0.166	0.166	0.000	0.000	0.000	0.000
205	A	217	ASP	-1	-0.960	-0.967	37.786	-7.823	-7.823	0.000	0.000	0.000	0.000
206	A	218	GLU	-1	-0.861	-0.921	38.491	-8.115	-8.115	0.000	0.000	0.000	0.000
207	A	219	LYS	1	0.849	0.913	40.656	7.112	7.112	0.000	0.000	0.000	0.000
208	A	220	ILE	0	0.037	0.031	41.909	-0.040	-0.040	0.000	0.000	0.000	0.000
209	A	221	VAL	0	-0.039	-0.025	44.810	0.157	0.157	0.000	0.000	0.000	0.000
210	A	222	ARG	1	0.949	0.967	46.092	6.716	6.716	0.000	0.000	0.000	0.000
211	A	223	THR	0	-0.032	-0.019	50.121	0.142	0.142	0.000	0.000	0.000	0.000
212	A	224	THR	0	0.058	0.040	52.679	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	225	VAL	0	-0.034	-0.014	53.472	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	226	LYS	1	0.837	0.912	55.206	5.417	5.417	0.000	0.000	0.000	0.000
215	A	227	ASP	-1	-0.840	-0.912	56.423	-5.461	-5.461	0.000	0.000	0.000	0.000
216	A	228	LEU	0	-0.025	-0.010	49.503	-0.093	-0.093	0.000	0.000	0.000	0.000
217	A	229	ASP	-1	-0.767	-0.893	52.560	-6.034	-6.034	0.000	0.000	0.000	0.000
218	A	230	ASP	-1	-0.876	-0.928	54.036	-5.567	-5.567	0.000	0.000	0.000	0.000
219	A	231	ALA	0	0.031	0.029	52.464	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	232	MET	0	-0.020	0.015	46.323	-0.152	-0.152	0.000	0.000	0.000	0.000
221	A	233	ARG	1	0.804	0.879	50.731	5.673	5.673	0.000	0.000	0.000	0.000
222	A	234	THR	0	-0.028	-0.015	53.176	0.002	0.002	0.000	0.000	0.000	0.000
223	A	235	ASN	0	-0.026	-0.018	48.896	-0.064	-0.064	0.000	0.000	0.000	0.000
224	A	236	GLY	0	-0.033	-0.011	48.949	-0.141	-0.141	0.000	0.000	0.000	0.000
225	A	237	ILE	0	-0.038	-0.009	44.705	-0.165	-0.165	0.000	0.000	0.000	0.000
226	A	238	ARG	1	0.966	0.968	45.582	6.479	6.479	0.000	0.000	0.000	0.000
227	A	239	LYS	1	0.971	0.994	39.883	7.910	7.910	0.000	0.000	0.000	0.000
228	A	240	GLN	0	0.001	-0.015	35.410	0.225	0.225	0.000	0.000	0.000	0.000
229	A	241	ALA	0	0.039	0.025	39.262	-0.066	-0.066	0.000	0.000	0.000	0.000
230	A	242	MET	0	-0.051	0.007	37.509	0.045	0.045	0.000	0.000	0.000	0.000
231	A	243	ILE	0	-0.010	-0.009	40.782	0.129	0.129	0.000	0.000	0.000	0.000
232	A	244	LEU	0	0.024	0.020	40.382	-0.082	-0.082	0.000	0.000	0.000	0.000
233	A	245	ALA	0	0.011	-0.008	44.484	0.158	0.158	0.000	0.000	0.000	0.000
234	A	246	GLY	0	0.072	0.027	47.528	-0.092	-0.092	0.000	0.000	0.000	0.000
235	A	247	TRP	0	0.033	-0.004	49.755	-0.051	-0.051	0.000	0.000	0.000	0.000
236	A	248	ALA	0	-0.011	0.009	46.261	0.039	0.039	0.000	0.000	0.000	0.000
237	A	249	LEU	0	-0.089	-0.049	44.539	-0.148	-0.148	0.000	0.000	0.000	0.000
238	A	250	ASP	-1	-0.921	-0.973	48.196	-5.899	-5.899	0.000	0.000	0.000	0.000
239	A	251	PRO	-1	-0.988	-0.965	50.351	-6.155	-6.155	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:GLY)